#------------------------------------------------------------------------------ #$Date: 2021-05-28 04:56:40 +0300 (Fri, 28 May 2021) $ #$Revision: 265570 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/75/7707513.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_7707513 loop_ _publ_author_name 'Cheung, Wai-Man' 'Chong, Man-Chun' 'Sung, Herman H-Y.' 'Cheng, Shun-Cheung' 'Williams, Ian Duncan' 'Ko, Chi-Chiu' 'Leung, Wa-Hung' _publ_section_title ; Synthesis, structure and reactivity of iridium complexes containing a bis-cyclometalated tridentate C^N^C ligand ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT01269J _journal_year 2021 _chemical_formula_moiety 'C41 H52 Cl3 Hg Ir2 N, C H2 Cl2' _chemical_formula_sum 'C42 H54 Cl5 Hg Ir2 N' _chemical_formula_weight 1335.10 _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 heavy _audit_creation_date 2018-12-07 _audit_creation_method ; Olex2 1.2 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _audit_update_record ; 2021-03-25 deposited with the CCDC. 2021-05-27 downloaded from the CCDC. ; _cell_angle_alpha 70.906(4) _cell_angle_beta 79.811(3) _cell_angle_gamma 88.663(3) _cell_formula_units_Z 2 _cell_length_a 11.4169(5) _cell_length_b 11.6904(5) _cell_length_c 16.8087(7) _cell_measurement_reflns_used 7495 _cell_measurement_temperature 100.01(10) _cell_measurement_theta_max 73.8160 _cell_measurement_theta_min 3.9230 _cell_volume 2085.13(16) _computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.01(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.3577 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 0.981 _diffrn_measured_fraction_theta_max 0.980 _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 36.00 137.00 1.00 3.00 -- 106.99 -61.00-150.00 101 2 \w -91.00 -2.00 1.00 2.00 -- -40.57 125.00 150.00 89 3 \w -67.00 33.00 1.00 2.00 -- -40.57 37.00 120.00 100 4 \w -117.00 -14.00 1.00 2.00 -- -40.57 -37.00 -60.00 103 5 \w 36.00 99.00 1.00 3.00 -- 106.99 -94.00-150.00 63 6 \w 82.00 150.00 1.00 3.00 -- 106.99 30.00 150.00 68 7 \w 32.00 125.00 1.00 3.00 -- 106.99 -30.00 -60.00 93 8 \w 78.00 107.00 1.00 3.00 -- 106.99-125.00 0.00 29 9 \w 40.00 66.00 1.00 3.00 -- 106.99-125.00 0.00 26 10 \w 54.00 117.00 1.00 3.00 -- 106.99-125.00 90.00 63 11 \w 33.00 120.00 1.00 3.00 -- 106.99 -61.00 60.00 87 12 \w 26.00 166.00 1.00 3.00 -- 106.99 -15.00 120.00 140 ; _diffrn_measurement_device 'kappa diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0961108000 _diffrn_orient_matrix_UB_12 -0.0317426000 _diffrn_orient_matrix_UB_13 0.0815099000 _diffrn_orient_matrix_UB_21 0.0749883000 _diffrn_orient_matrix_UB_22 0.0676958000 _diffrn_orient_matrix_UB_23 0.0394099000 _diffrn_orient_matrix_UB_31 -0.0629424000 _diffrn_orient_matrix_UB_32 0.1178283000 _diffrn_orient_matrix_UB_33 -0.0390103000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0255 _diffrn_reflns_av_unetI/netI 0.0295 _diffrn_reflns_Laue_measured_fraction_full 0.981 _diffrn_reflns_Laue_measured_fraction_max 0.980 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 11532 _diffrn_reflns_point_group_measured_fraction_full 0.981 _diffrn_reflns_point_group_measured_fraction_max 0.980 _diffrn_reflns_theta_full 66.500 _diffrn_reflns_theta_max 67.498 _diffrn_reflns_theta_min 4.004 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_current 0.80 _diffrn_source_power 0.040 _diffrn_source_target Cu _diffrn_source_type 'SuperNova (Cu) X-ray Source' _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 21.753 _exptl_absorpt_correction_T_max 0.93985 _exptl_absorpt_correction_T_min 0.93985 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Spherical absorption correction using equivalent radius and absorption coefficient. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 2.126 _exptl_crystal_description block _exptl_crystal_F_000 1264 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.03 _refine_diff_density_max 2.151 _refine_diff_density_min -2.357 _refine_diff_density_rms 0.212 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 496 _refine_ls_number_reflns 7357 _refine_ls_number_restraints 339 _refine_ls_restrained_S_all 1.041 _refine_ls_R_factor_all 0.0361 _refine_ls_R_factor_gt 0.0340 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+12.3940P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0860 _refine_ls_wR_factor_ref 0.0876 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6915 _reflns_number_total 7357 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt01269j2.cif _cod_data_source_block wai220cult _cod_original_cell_volume 2085.12(16) _cod_database_code 7707513 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.561 _shelx_estimated_absorpt_t_min 0.220 _reflns_odcompleteness_completeness 98.60 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _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 2. Restrained distances C18-C17 \\sim C20-C17 \\sim C19-C17 with sigma of 0.02 C18A-C17 \\sim C20A-C17 \\sim C19A-C17 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C7) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.002 Uanis(N1) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.002 Uanis(C41) \\sim Ueq, Uanis(C45) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.002 Uanis(C42) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.002 Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.002 Uanis(Cl2) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.002 Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001 4. Rigid body (RIGU) restrains C17, C18A, C19A, C20A with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C17, C18, C19, C20 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 Hg1, Ir1, Ir2, Cl1, N1, C1, C35, C36 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001 5. Others Fixed Sof: C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C18A(0.5) H18D(0.5) H18E(0.5) H18F(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C19A(0.5) H19D(0.5) H19E(0.5) H19F(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C20A(0.5) H20D(0.5) H20E(0.5) H20F(0.5) 6.a Ternary CH refined with riding coordinates: C31(H31), C32(H32), C35(H35), C36(H36), C41(H41), C42(H42), C45(H45), C46(H46) 6.b Secondary CH2 refined with riding coordinates: C33(H33A,H33B), C34(H34A,H34B), C37(H37A,H37B), C38(H38A,H38B), C43(H43A, H43B), C44(H44A,H44B), C47(H47A,H47B), C48(H48A,H48B), C1S(H1SA,H1SB) 6.c Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C6(H6), C11(H11), C13(H13), C14(H14), C16(H16), C22(H22), C23(H23), C24(H24) 6.d Idealised Me refined as rotating group: C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F), C19(H19A,H19B,H19C), C19A(H19D,H19E,H19F), C20(H20A,H20B, H20C), C20A(H20D,H20E,H20F) ; _shelx_res_file ; wai220cult.res created by SHELXL-2014/7 TITL wai220CuLT in P-1 #2 REM reset to P-1 #2 CELL 1.54184 11.416861 11.69041 16.80872 70.9057 79.8108 88.6627 ZERR 2 0.000465 0.000493 0.000698 0.0038 0.0034 0.0034 LATT 1 SFAC C H Cl Hg Ir N UNIT 84 108 10 2 4 2 SADI C18 C17 C20 C17 C19 C17 SADI C18A C17 C20A C17 C19A C17 RIGU 0.001 0.001 C17 C18A C19A C20A RIGU 0.001 0.001 C17 C18 C19 C20 RIGU 0.002 0.001 Hg1 > Cl1 N1 C1 C35 C36 ISOR 0.003 0.002 C7 C9 C8 C10 C5 C4 C3 C2 C1 C6 C21 C22 C23 C24 C25 C12 C11 = C16 C15 C14 C13 C17 C18 C19 C20 ISOR 0.003 0.002 N1 ISOR 0.003 0.002 C41 C45 ISOR 0.003 0.002 C42 ISOR 0.003 0.002 C34 C33 C32 C31 C38 C37 C36 C35 ISOR 0.003 0.002 Cl2 ISOR 0.002 0.001 C31 C32 L.S. 10 PLAN 20 SIZE 0.03 0.05 0.1 TEMP -173 CONF fmap 2 acta 133 OMIT 0 135 OMIT 3 2 2 OMIT -2 0 1 OMIT 0 1 1 OMIT 1 1 1 OMIT 0 0 6 OMIT 1 0 6 OMIT 4 6 4 OMIT -1 1 3 OMIT 0 0 2 OMIT -3 0 1 OMIT -1 -1 1 OMIT -2 -2 3 OMIT 1 3 6 OMIT -1 1 1 OMIT 1 1 6 OMIT -2 0 6 OMIT 1 0 7 OMIT 1 1 4 OMIT 0 1 2 OMIT 3 1 5 OMIT -1 -3 2 OMIT -2 -1 5 OMIT 4 -1 1 OMIT 4 2 0 OMIT -2 9 0 OMIT 2 1 5 OMIT -1 3 5 OMIT 5 6 7 OMIT 0 -2 3 OMIT 5 12 0 OMIT -4 -2 2 OMIT 3 2 0 OMIT 1 0 0 OMIT -1 2 4 OMIT 0 -4 1 OMIT 1 2 5 OMIT 2 1 0 OMIT 2 2 5 OMIT 0 2 5 OMIT -2 1 0 OMIT 0 1 3 OMIT 0 1 4 REM REM REM WGHT 0.048000 12.394000 FVAR 2.15594 HG1 4 0.298862 0.142029 0.340961 11.00000 0.01008 0.00690 = 0.00670 -0.00077 -0.00460 0.00045 IR1 5 0.476566 0.148276 0.220617 11.00000 0.01037 0.00381 = 0.00551 -0.00135 -0.00696 0.00361 IR2 5 0.124217 0.125601 0.469865 11.00000 0.00824 0.00672 = 0.00575 -0.00069 -0.00605 0.00043 CL1 3 0.622292 0.225902 0.086157 11.00000 0.01358 0.01064 = 0.00931 -0.00181 -0.00371 0.00500 CL2 3 0.254749 -0.029854 0.529373 11.00000 0.01270 0.01333 = 0.01206 0.00079 -0.00973 0.00340 CL3 3 0.044159 0.002229 0.400387 11.00000 0.01156 0.01051 = 0.00835 -0.00397 -0.00566 -0.00041 N1 6 0.367153 0.266996 0.136165 11.00000 0.00967 0.00700 = 0.00697 -0.00121 -0.00412 0.00184 C1 1 0.505132 0.308789 0.239688 11.00000 0.00807 0.00548 = 0.00965 -0.00211 -0.00217 0.00246 C2 1 0.456527 0.409975 0.184412 11.00000 0.00889 0.00764 = 0.00997 -0.00174 -0.00603 -0.00087 C3 1 0.471073 0.524881 0.188334 11.00000 0.01496 0.01252 = 0.01402 -0.00247 -0.00610 0.00206 AFIX 43 H3 2 0.436687 0.591354 0.151214 11.00000 -1.20000 AFIX 0 C4 1 0.535278 0.544427 0.245811 11.00000 0.01480 0.01106 = 0.01511 -0.00416 -0.00565 0.00074 AFIX 43 H4 2 0.544592 0.623999 0.247676 11.00000 -1.20000 AFIX 0 C5 1 0.586301 0.447651 0.300959 11.00000 0.01114 0.01041 = 0.01109 -0.00398 -0.00334 0.00103 C6 1 0.570401 0.331934 0.296998 11.00000 0.00936 0.00680 = 0.00818 -0.00252 -0.00642 0.00161 AFIX 43 H6 2 0.604928 0.265929 0.334424 11.00000 -1.20000 AFIX 0 C7 1 0.660953 0.465994 0.363848 11.00000 0.01283 0.01072 = 0.01096 -0.00349 -0.00832 0.00212 C8 1 0.656304 0.595186 0.367105 11.00000 0.02217 0.01996 = 0.02022 -0.00929 -0.00853 0.00116 AFIX 137 H8A 2 0.688222 0.652175 0.310299 11.00000 -1.50000 H8B 2 0.704120 0.602457 0.408347 11.00000 -1.50000 H8C 2 0.573590 0.613759 0.384758 11.00000 -1.50000 AFIX 0 C9 1 0.792111 0.442531 0.333342 11.00000 0.01986 0.02247 = 0.02260 -0.00820 -0.00772 0.00156 AFIX 137 H9A 2 0.799794 0.357079 0.337813 11.00000 -1.50000 H9B 2 0.842190 0.462085 0.369192 11.00000 -1.50000 H9C 2 0.817637 0.493528 0.273649 11.00000 -1.50000 AFIX 0 C10 1 0.619240 0.377613 0.453549 11.00000 0.02745 0.02432 = 0.02079 -0.00748 -0.00637 -0.00301 AFIX 137 H10A 2 0.534168 0.386991 0.471678 11.00000 -1.50000 H10B 2 0.664199 0.394404 0.493304 11.00000 -1.50000 H10C 2 0.632500 0.294547 0.453411 11.00000 -1.50000 AFIX 0 C11 1 0.154635 0.077941 0.159188 11.00000 0.01585 0.01315 = 0.01253 -0.00704 -0.00626 0.00035 AFIX 43 H11 2 0.127908 0.121979 0.197090 11.00000 -1.20000 AFIX 0 C12 1 0.255581 0.118802 0.096894 11.00000 0.01103 0.00954 = 0.01010 -0.00177 -0.00780 0.00094 C13 1 0.293775 0.053427 0.042654 11.00000 0.01297 0.01441 = 0.01166 -0.00496 -0.00422 -0.00005 AFIX 43 H13 2 0.362554 0.080887 -0.000426 11.00000 -1.20000 AFIX 0 C14 1 0.232453 -0.052412 0.050470 11.00000 0.01486 0.01563 = 0.01239 -0.00647 -0.00287 0.00201 AFIX 43 H14 2 0.261347 -0.097683 0.013786 11.00000 -1.20000 AFIX 0 C15 1 0.128978 -0.092894 0.111566 11.00000 0.01243 0.01281 = 0.01200 -0.00280 -0.00496 0.00187 C16 1 0.091755 -0.027627 0.166727 11.00000 0.01605 0.01616 = 0.01429 -0.00490 -0.00525 -0.00092 AFIX 43 H16 2 0.023064 -0.054847 0.209924 11.00000 -1.20000 AFIX 0 C17 1 0.062427 -0.207761 0.116505 11.00000 0.02057 0.01768 = 0.02084 -0.00771 -0.00607 -0.00237 PART 1 C18 1 0.038608 -0.189182 0.025499 10.50000 0.01887 0.01769 = 0.01998 -0.00757 -0.00463 -0.00023 AFIX 137 H18A 2 -0.018496 -0.125090 0.010836 10.50000 -1.50000 H18B 2 0.005827 -0.264796 0.023615 10.50000 -1.50000 H18C 2 0.113387 -0.165877 -0.015666 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C18A 1 0.054016 -0.220380 0.030316 10.50000 0.02207 0.01949 = 0.02219 -0.00840 -0.00511 -0.00591 AFIX 137 H18D 2 0.028071 -0.144240 -0.006908 10.50000 -1.50000 H18E 2 -0.003697 -0.285899 0.038749 10.50000 -1.50000 H18F 2 0.132262 -0.239119 0.003647 10.50000 -1.50000 AFIX 0 PART 0 PART 1 C19 1 -0.052197 -0.238854 0.179487 10.50000 0.02181 0.02137 = 0.02127 -0.00643 -0.00456 -0.00071 AFIX 137 H19A 2 -0.036918 -0.247791 0.236745 10.50000 -1.50000 H19B 2 -0.086552 -0.315083 0.179810 10.50000 -1.50000 H19C 2 -0.108081 -0.174024 0.163094 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C19A 1 -0.070498 -0.208213 0.162801 10.50000 0.02333 0.00672 = 0.02101 -0.00210 -0.00431 -0.00401 AFIX 137 H19D 2 -0.071502 -0.206911 0.220918 10.50000 -1.50000 H19E 2 -0.113334 -0.281476 0.165561 10.50000 -1.50000 H19F 2 -0.109235 -0.136534 0.130685 10.50000 -1.50000 AFIX 0 PART 0 PART 1 C20 1 0.151219 -0.310270 0.135819 10.50000 0.02279 0.02187 = 0.02150 -0.00651 -0.00446 0.00113 AFIX 137 H20A 2 0.222601 -0.289237 0.091152 10.50000 -1.50000 H20B 2 0.114099 -0.385762 0.137127 10.50000 -1.50000 H20C 2 0.173429 -0.321008 0.191461 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C20A 1 0.117355 -0.319557 0.173687 10.50000 0.03225 0.02192 = 0.02626 -0.00888 -0.01077 0.00368 AFIX 137 H20D 2 0.194930 -0.333226 0.143093 10.50000 -1.50000 H20E 2 0.064326 -0.390831 0.187819 10.50000 -1.50000 H20F 2 0.127714 -0.305655 0.226485 10.50000 -1.50000 AFIX 0 PART 0 C21 1 0.392574 0.386021 0.122809 11.00000 0.01145 0.01101 = 0.01069 -0.00308 -0.00360 0.00180 C22 1 0.364156 0.478299 0.053395 11.00000 0.01455 0.01111 = 0.01515 -0.00128 -0.00783 -0.00030 AFIX 43 H22 2 0.381308 0.560325 0.046901 11.00000 -1.20000 AFIX 0 C23 1 0.311537 0.451501 -0.005680 11.00000 0.02261 0.01854 = 0.01841 0.00096 -0.01211 0.00047 AFIX 43 H23 2 0.295888 0.513746 -0.055103 11.00000 -1.20000 AFIX 0 C24 1 0.281626 0.331886 0.008093 11.00000 0.02020 0.02075 = 0.01631 -0.00418 -0.01289 -0.00264 AFIX 43 H24 2 0.243771 0.310953 -0.031488 11.00000 -1.20000 AFIX 0 C25 1 0.307349 0.241994 0.080490 11.00000 0.01002 0.01205 = 0.01032 -0.00242 -0.00630 0.00185 C31 1 0.634157 0.073978 0.270125 11.00000 0.01396 0.01360 = 0.01368 -0.00417 -0.00543 0.00569 AFIX 13 H31 2 0.688482 0.136559 0.274653 11.00000 -1.20000 AFIX 0 C32 1 0.538159 0.037427 0.338508 11.00000 0.01656 0.01324 = 0.01479 -0.00437 -0.00734 0.00406 AFIX 13 H32 2 0.536978 0.079896 0.381505 11.00000 -1.20000 AFIX 0 C33 1 0.489501 -0.094942 0.377759 11.00000 0.02282 0.01201 = 0.01514 -0.00309 -0.00706 0.00404 AFIX 23 H33A 2 0.555993 -0.149470 0.372660 11.00000 -1.20000 H33B 2 0.458335 -0.111834 0.439466 11.00000 -1.20000 AFIX 0 C34 1 0.390663 -0.124191 0.335753 11.00000 0.02344 0.01250 = 0.01667 -0.00242 -0.00712 -0.00007 AFIX 23 H34A 2 0.395623 -0.209925 0.338257 11.00000 -1.20000 H34B 2 0.312624 -0.115093 0.369296 11.00000 -1.20000 AFIX 0 C35 1 0.395792 -0.045153 0.243366 11.00000 0.01878 0.00907 = 0.01230 -0.00367 -0.00693 0.00234 AFIX 13 H35 2 0.319330 -0.044377 0.221972 11.00000 -1.20000 AFIX 0 C36 1 0.495594 -0.023419 0.180681 11.00000 0.01943 0.00873 = 0.01305 -0.00458 -0.00588 0.00338 AFIX 13 H36 2 0.478965 -0.011578 0.122116 11.00000 -1.20000 AFIX 0 C37 1 0.612611 -0.083671 0.197716 11.00000 0.02317 0.01543 = 0.01610 -0.00717 -0.00839 0.00756 AFIX 23 H37A 2 0.653841 -0.097986 0.145014 11.00000 -1.20000 H37B 2 0.594715 -0.163593 0.242816 11.00000 -1.20000 AFIX 0 C38 1 0.697732 -0.009810 0.225850 11.00000 0.02028 0.01607 = 0.01860 -0.00664 -0.00848 0.01020 AFIX 23 H38A 2 0.744338 -0.066516 0.265136 11.00000 -1.20000 H38B 2 0.754444 0.038937 0.174848 11.00000 -1.20000 AFIX 0 C41 1 0.072558 0.284802 0.375498 11.00000 0.01377 0.01350 = 0.01128 -0.00136 -0.00649 0.00477 AFIX 13 H41 2 0.048485 0.267581 0.326043 11.00000 -1.20000 AFIX 0 C42 1 -0.016114 0.253152 0.448790 11.00000 0.01162 0.00805 = 0.01512 -0.00259 -0.00650 0.00318 AFIX 13 H42 2 -0.091938 0.219385 0.441898 11.00000 -1.20000 AFIX 0 C43 1 -0.031478 0.322922 0.511785 11.00000 0.02802 0.01760 = 0.02483 -0.01368 -0.01047 0.01079 AFIX 23 H43A 2 -0.012541 0.409798 0.479634 11.00000 -1.20000 H43B 2 -0.116004 0.315164 0.540180 11.00000 -1.20000 AFIX 0 C44 1 0.045839 0.280849 0.580036 11.00000 0.02309 0.03862 = 0.02915 -0.02504 -0.00615 0.00412 AFIX 23 H44A 2 0.072027 0.352411 0.592413 11.00000 -1.20000 H44B 2 -0.003287 0.227014 0.633185 11.00000 -1.20000 AFIX 0 C45 1 0.154606 0.214372 0.556820 11.00000 0.01901 0.01777 = 0.01216 -0.00926 -0.00848 -0.00137 AFIX 13 H45 2 0.187008 0.161025 0.607308 11.00000 -1.20000 AFIX 0 C46 1 0.241074 0.258993 0.481779 11.00000 0.01481 0.01249 = 0.01850 -0.00457 -0.00742 -0.00556 AFIX 13 H46 2 0.323384 0.231295 0.488481 11.00000 -1.20000 AFIX 0 C47 1 0.236258 0.385548 0.417065 11.00000 0.03452 0.01764 = 0.02486 -0.00777 -0.00788 -0.00768 AFIX 23 H47A 2 0.318377 0.414966 0.387846 11.00000 -1.20000 H47B 2 0.203683 0.441217 0.448276 11.00000 -1.20000 AFIX 0 C48 1 0.160069 0.390547 0.348993 11.00000 0.02404 0.01401 = 0.03562 0.00517 -0.01102 -0.00063 AFIX 23 H48A 2 0.115930 0.466456 0.337200 11.00000 -1.20000 H48B 2 0.213455 0.392641 0.295230 11.00000 -1.20000 AFIX 0 CL4 3 -0.096531 0.197835 0.246361 11.00000 0.03858 0.05174 = 0.06857 -0.02615 -0.01711 0.00605 CL5 3 -0.025917 0.429231 0.114251 11.00000 0.09383 0.09152 = 0.07400 -0.01553 -0.00147 -0.04556 C1S 1 -0.134269 0.320196 0.159347 11.00000 0.06975 0.06139 = 0.04710 -0.01963 -0.02227 0.00835 AFIX 23 H1SA 2 -0.152054 0.287745 0.115093 11.00000 -1.20000 H1SB 2 -0.207426 0.356620 0.180274 11.00000 -1.20000 AFIX 0 HKLF 4 REM wai220CuLT in P-1 #2 REM R1 = 0.0340 for 6915 Fo > 4sig(Fo) and 0.0361 for all 7357 data REM 496 parameters refined using 339 restraints END WGHT 0.0559 7.3145 REM Highest difference peak 2.151, deepest hole -2.357, 1-sigma level 0.212 Q1 1 0.0000 0.5000 0.0000 10.50000 0.05 2.15 Q2 1 0.3034 0.2196 0.3346 11.00000 0.05 1.58 Q3 1 0.1330 0.2035 0.4613 11.00000 0.05 1.55 Q4 1 0.4663 0.0663 0.2365 11.00000 0.05 1.53 Q5 1 0.2999 0.0653 0.3499 11.00000 0.05 1.52 Q6 1 0.3608 0.0236 0.3611 11.00000 0.05 1.40 Q7 1 0.1816 0.0139 0.4830 11.00000 0.05 1.32 Q8 1 0.2400 0.2585 0.3229 11.00000 0.05 1.29 Q9 1 0.4154 0.2588 0.2059 11.00000 0.05 1.26 Q10 1 0.4936 0.2215 0.2131 11.00000 0.05 1.24 Q11 1 0.2233 0.1827 0.3858 11.00000 0.05 1.21 Q12 1 0.1137 0.0569 0.4747 11.00000 0.05 1.18 Q13 1 0.4038 0.1943 0.2632 11.00000 0.05 1.10 Q14 1 0.2740 0.2379 0.2610 11.00000 0.05 1.08 Q15 1 0.5317 0.0344 0.2349 11.00000 0.05 1.07 Q16 1 0.5489 0.1996 0.2468 11.00000 0.05 1.07 Q17 1 0.0970 0.2252 0.3929 11.00000 0.05 1.04 Q18 1 0.0372 0.1622 0.5113 11.00000 0.05 1.04 Q19 1 0.4371 0.2373 0.1464 11.00000 0.05 1.04 Q20 1 0.1630 0.0329 0.5447 11.00000 0.05 1.04 ; _shelx_res_checksum 58059 _shelx_hkl_file ; 0 0 2 5796.88 253.360 3 0 0 3 39859.3 823.313 3 0 0 4 12430.6 556.714 3 0 0 5 207.794 118.816 3 0 0 6 72744.6 1775.16 3 0 0 -7 288439. 3919.25 2 0 0 -8 9197.38 783.176 2 0 0 -8 5269.76 493.334 4 0 0 -9 252348. 4464.10 2 0 0 -10 43999.0 2046.84 2 0 0 -11 1193.19 375.801 2 0 0 -12 2198.43 572.740 2 0 0 -12 1896.70 456.754 12 0 0 -13 17396.4 1327.64 12 0 0 -13 17321.5 1557.23 2 0 0 -14 3650.64 642.528 12 0 0 -15 60843.8 2419.84 12 0 0 -16 232699. 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1482.53 10 0 9 3 21550.9 1494.45 3 0 9 4 3384.82 552.239 10 0 9 4 3714.56 652.012 3 0 9 5 41204.8 1819.73 10 0 9 5 35625.8 2024.78 3 0 9 6 392.276 234.331 7 0 9 6-205.836 194.315 3 0 9 7 26607.3 1856.56 3 0 9 7 32896.2 1793.22 7 0 9 8 312467. 5558.59 7 0 9 8 257876. 5935.64 3 0 9 9 74346.8 3258.28 3 0 9 9 89221.0 2960.41 7 0 9 10 2662.03 559.244 7 0 9 11 8042.08 894.310 7 0 9 12 21139.1 1440.95 7 0 9 13 13872.6 1143.32 7 0 9 14 1140.26 346.756 7 0 9 15 41983.8 1825.93 7 0 9 16 3346.47 501.226 7 0 9 17 109883. 2504.49 7 0 9 18 57198.1 1581.37 7 0 9 19 1993.33 255.603 7 0 10 -8 54136.7 1683.54 11 0 10 -7 160659. 3206.64 11 0 10 -6 47284.8 1870.29 11 0 10 -5 4970.39 651.498 11 0 10 -4 14041.7 1101.99 11 0 10 -3 1278.62 376.878 11 0 10 -2 7577.74 842.900 11 0 10 -1 24126.4 1487.49 11 0 10 0 89546.6 2846.93 11 0 10 1 7035.40 814.867 11 0 10 1 7200.90 850.163 10 0 10 2 97508.2 2965.59 11 0 10 2 110047. 3265.29 10 0 10 3 35039.9 1773.26 11 0 10 3 39498.4 1951.53 10 0 10 4 3468.25 570.167 10 0 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175444. 4200.40 7 0 11 10 181203. 4169.63 7 0 11 10 173594. 3855.08 10 0 11 11 13245.8 1120.53 7 0 11 12 1383.27 378.214 7 0 11 13 27160.7 1492.42 7 0 11 14 2271.05 434.595 7 0 11 15 384.807 201.519 7 0 11 16 116113. 2491.56 7 0 11 17 69501.7 1693.34 7 0 12 -4 11272.2 730.533 11 0 12 -3 17773.8 1007.33 11 0 12 -2 7841.70 715.043 11 0 12 -1 14438.6 1013.34 11 0 12 0 35357.6 1636.92 11 0 12 1 210074. 4117.46 11 0 12 2 37749.4 1781.16 11 0 12 3 1425.07 378.032 11 0 12 4 2728.01 526.081 11 0 12 5 13617.0 1104.37 11 0 12 6 8814.50 899.064 11 0 12 7 11788.2 1012.85 10 0 12 7 8864.82 896.943 11 0 12 8 96853.1 2804.65 10 0 12 8 86868.9 2753.88 11 0 12 9 6913.33 784.737 11 0 12 9 6692.21 742.088 10 0 12 10 140914. 3318.64 7 0 12 10 146350. 3300.32 10 0 12 11 43506.6 1826.01 7 0 12 11 45109.0 1770.39 10 0 12 12 223.594 197.204 10 0 12 12 69.5178 159.975 7 0 12 13 7251.85 650.269 10 0 12 13 7979.54 732.646 7 0 12 14 18132.4 1030.14 7 0 12 14 18740.0 954.495 10 0 12 15 11144.6 655.721 10 0 12 15 11584.6 755.327 7 0 12 16 16656.6 796.818 7 0 13 -1 11814.2 741.160 11 0 13 0 23967.1 1133.91 11 0 13 1 73871.7 2090.75 11 0 13 2 122184. 2782.33 11 0 13 3 11430.4 893.583 11 0 13 4 6577.41 694.647 11 0 13 5 19673.7 1192.21 11 0 13 6 2062.65 397.878 11 0 13 7 1492.79 340.495 11 0 13 8 87770.3 2490.85 11 0 13 9 80491.9 2340.98 11 0 13 10 3735.91 512.779 11 0 13 11 19709.3 1091.66 11 0 13 12 566.259 216.968 11 0 13 13 747.449 204.289 11 0 13 13 750.138 197.081 7 0 13 14 11696.8 668.687 11 0 14 3 27748.5 1053.39 11 0 14 4 6690.22 548.986 11 0 14 5 15610.8 859.999 11 0 14 6 17026.6 907.989 11 0 14 7 2720.33 379.299 11 0 14 8 3050.39 394.569 11 0 14 9 137103. 2456.94 11 0 14 10 37905.8 1238.38 11 0 14 11 1925.86 273.731 11 -1 14 9 328.152 131.995 11 -1 14 8 81104.3 1725.92 11 -1 14 7 95627.0 1906.11 11 -1 14 6 2144.14 303.302 11 -1 14 5 2415.80 303.566 11 -1 13 13 311.964 132.881 11 -1 13 13 93.8032 112.620 10 -1 13 12 5605.41 510.209 11 -1 13 12 6744.13 552.981 10 -1 13 11 1566.67 307.504 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872.999 11 -1 12 6 86264.2 2742.19 10 -1 12 6 79332.3 2522.66 11 -1 12 5 3049.16 504.798 11 -1 12 5 3375.28 567.611 10 -1 12 4-21.6475 255.495 11 -1 12 4 171.563 193.105 10 -1 12 3 4399.90 602.694 11 -1 12 3 4296.27 622.846 10 -1 12 2 2140.44 446.248 10 -1 12 2 1714.59 381.482 11 -1 12 1 9098.76 825.307 11 -1 12 1 9328.62 886.196 10 -1 12 0 71854.9 2227.18 11 -1 12 0 77033.1 2385.76 10 -1 12 -1 184310. 3452.80 11 -1 12 -2 641.730 222.509 11 -1 12 -3 4335.51 479.322 11 -1 12 -4 13603.4 740.718 11 -1 11 17 41002.3 1167.41 10 -1 11 17 42016.7 1247.20 7 -1 11 16 5716.95 534.064 7 -1 11 15 70788.3 2041.41 7 -1 11 14 51893.0 1882.42 7 -1 11 13 189.440 158.214 7 -1 11 12 12530.8 1027.45 7 -1 11 11 17402.3 1241.93 7 -1 11 10 96.4381 190.842 7 -1 11 10 313.977 210.558 10 -1 11 9 17318.6 1251.08 10 -1 11 9 17091.7 1257.91 7 -1 11 8 174161. 3965.76 10 -1 11 7 96631.9 2993.33 10 -1 11 6 57770.0 2324.25 10 -1 11 6 54705.8 2200.34 11 -1 11 5 955.719 332.969 11 -1 11 5 1756.20 428.863 10 -1 11 4 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169.870 10 -1 9 3 30679.1 1583.12 10 -1 9 3 30605.5 1521.04 11 -1 9 2 273.233 167.735 11 -1 9 2 688.302 276.613 10 -1 9 1 9936.43 879.183 11 -1 9 1 10159.1 947.788 10 -1 9 0 246584. 4704.26 10 -1 9 0 245488. 4382.47 11 -1 9 -1 123462. 3156.77 11 -1 9 -1 125281. 3398.96 10 -1 9 -2 1811.92 458.803 10 -1 9 -2 1607.62 389.267 11 -1 9 -3 4123.23 611.987 11 -1 9 -3 5782.23 745.155 10 -1 9 -4 16977.8 1264.17 10 -1 9 -4 17033.9 1225.88 11 -1 9 -5 3806.88 588.095 11 -1 9 -5 3453.70 571.844 10 -1 9 -6 29.6745 181.556 11 -1 9 -7 28274.7 1492.68 11 -1 9 -8 26978.0 1378.16 11 -1 9 -9 52572.5 1759.87 11 -1 9 -10 52973.2 1523.32 11 -1 8 19 3035.40 306.616 7 -1 8 18 250.896 148.063 7 -1 8 17 16332.4 971.479 7 -1 8 16 19158.5 1156.81 7 -1 8 15 165996. 3579.99 7 -1 8 14 72219.4 2469.77 7 -1 8 13-2.16624 212.802 7 -1 8 12 12709.6 1076.54 7 -1 8 11 5047.08 868.483 3 -1 8 11 6782.26 791.157 7 -1 8 10 9812.87 939.531 7 -1 8 10 9717.95 1180.40 3 -1 8 9 37620.6 2243.26 3 -1 8 9 43950.2 1972.67 7 -1 8 8 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2798.97 11 1 9 2 10407.3 959.955 11 1 9 3 210416. 4300.84 11 1 9 3 194553. 4513.67 3 1 9 4 63828.6 2655.49 3 1 9 5 339.845 261.331 3 1 9 6 46873.8 2160.10 7 1 9 6 42923.7 2304.74 3 1 9 7 11100.3 1065.08 7 1 9 7 10002.7 1147.27 3 1 9 8 3787.88 636.022 7 1 9 8 2898.74 677.563 3 1 9 9 65554.1 2563.28 7 1 9 9 52900.3 2785.37 3 1 9 10 270552. 5183.51 7 1 9 11 74487.3 2717.25 7 1 9 12 38786.7 1949.05 7 1 9 13 4682.45 672.636 7 1 9 14 6550.45 770.903 7 1 9 15 7117.40 763.930 7 -1 -9 -16 2373.98 389.160 12 1 9 16 2432.46 435.689 7 1 9 17 34620.2 1435.00 7 -1 -9 -17 30750.1 1205.90 12 1 9 18 3181.05 399.793 7 1 9 19 77056.6 1568.42 7 1 10 -8 14453.0 888.998 11 1 10 -7 8024.27 739.378 11 1 10 -6 115991. 2981.03 11 1 10 -5 115943. 3148.84 11 1 10 -4 15671.1 1206.50 11 1 10 -3 6035.74 777.741 11 1 10 -2 29746.5 1704.45 11 1 10 -1 241.061 223.035 11 1 10 0 17496.1 1325.15 11 1 10 1 113057. 3321.96 11 1 10 2 95081.2 3046.04 11 1 10 3 18444.6 1348.89 11 1 10 4 51463.2 2259.09 11 1 10 5-27.6888 278.028 11 1 10 7 10370.0 1072.26 7 1 10 8 8025.65 939.422 7 1 10 9 2647.26 562.271 7 1 10 10 107775. 3373.01 7 1 10 11 292901. 5491.41 7 1 10 12 15279.4 1232.69 7 1 10 13 2777.26 523.067 7 1 10 14 26838.9 1521.87 7 1 10 15 603.500 229.648 7 1 10 16 1024.04 279.567 7 1 10 17 42124.9 1510.83 7 1 10 18 38247.9 1246.63 7 1 11 -7 69846.4 1679.24 11 1 11 -6 373.524 183.866 11 1 11 -5 86415.8 2378.79 11 1 11 -4 56424.7 2053.72 11 1 11 -3 2823.24 505.190 11 1 11 -2 22134.6 1400.86 11 1 11 -1 9830.50 961.685 11 1 11 0 20818.5 1422.07 11 1 11 1 11223.2 1065.48 11 1 11 2 167500. 4089.25 11 1 11 3 72478.5 2708.89 11 1 11 4 6621.48 837.467 11 1 11 5 9.48951 230.518 11 1 11 6 12116.6 1131.22 11 1 11 7 2553.51 533.979 11 1 11 8 2568.31 519.973 7 1 11 9 95661.9 3188.72 7 1 11 10 1572.42 386.124 10 1 11 10 3281.77 625.778 7 1 11 11 130820. 3227.39 10 1 11 11 135830. 3677.15 7 1 11 12 108156. 3192.63 7 1 11 13 430.082 260.741 7 1 11 14 75.6807 198.484 7 1 11 15 12711.1 937.276 7 1 11 16 7322.16 650.395 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13 11 66532.9 2078.08 11 1 13 12 1496.20 329.583 11 1 13 13 2556.16 347.648 7 1 13 13 3086.17 403.982 11 1 13 14 8763.66 614.267 11 1 13 15 1076.99 206.833 11 1 14 3 3503.66 409.627 11 1 14 4 43442.3 1459.46 11 1 14 5 9977.05 732.665 11 1 14 6 873.361 246.540 11 1 14 7 6443.27 598.313 11 1 14 8 756.215 230.499 11 1 14 9 23191.4 1074.63 11 1 14 10 12842.2 772.575 11 1 14 11 107408. 2089.90 11 -2 13 13 2323.60 301.860 10 -2 13 12 6905.99 553.852 10 -2 13 12 4017.74 364.520 11 -2 13 11 14907.4 752.719 11 -2 13 11 19217.2 980.668 10 -2 13 10 3613.95 408.686 11 -2 13 10 4515.55 508.865 10 -2 13 9 511.641 182.491 11 -2 13 9 565.238 235.021 10 -2 13 8 48424.3 1745.78 10 -2 13 8 41990.4 1438.66 11 -2 13 7 93393.2 2182.39 11 -2 13 7 102342. 2574.27 10 -2 13 6 2728.58 393.366 11 -2 13 6 3109.40 474.469 10 -2 13 5 83835.5 2322.84 10 -2 13 5 78793.5 2015.08 11 -2 13 4-130.043 142.987 11 -2 13 4 332.509 222.985 10 -2 13 3 4121.80 521.037 10 -2 13 3 3702.59 429.657 11 -2 13 2 1113.32 280.988 10 -2 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2579.91 2 -2 4 -8 2283.87 515.168 2 -2 4 -8 1043.68 311.881 10 -2 4 -9 67779.7 2883.85 2 -2 4 -9 74520.2 2602.00 11 -2 4 -9 70200.6 2289.96 5 -2 4 -10 232860. 5630.76 2 -2 4 -10 242691. 4902.01 11 -2 4 -11 22075.4 1527.32 11 -2 4 -11 21844.5 1382.91 5 -2 4 -12 56347.8 2245.19 5 -2 4 -12 60573.2 2498.83 11 -2 4 -13 19414.1 1318.11 5 -2 4 -14 47373.4 1970.39 5 -2 4 -15 1594.19 359.530 5 -2 4 -15 1486.69 287.777 1 -2 4 -16 1767.29 314.458 5 -2 4 -17 28440.9 929.816 5 2 -3 -19 1531.81 291.500 12 2 -3 -18 6435.81 655.152 12 2 -3 -17 1620.67 392.875 12 2 -3 -16 1104.86 354.610 12 2 -3 -15 69572.5 2565.30 12 -2 3 14 99187.4 2583.49 7 2 -3 -14 102941. 3142.69 12 2 -3 -13 8872.60 918.652 12 2 -3 -13 6465.54 918.037 2 -2 3 13 8899.85 784.956 7 2 -3 -12 92481.2 2841.01 12 2 -3 -12 97648.6 3310.34 4 -2 3 12 96809.8 2542.81 7 2 -3 -11 26052.2 1436.09 12 2 -3 -11 27754.0 1680.49 4 -2 3 10 97.5449 179.615 3 -2 3 9 36126.3 1879.73 3 -2 3 8 1669.45 406.354 3 -2 3 7 29730.3 1491.66 3 -2 3 6 281297. 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2984.65 2 2 4 -8 804.513 333.970 2 2 4 -8 407.330 251.528 11 2 4 -7 178.163 196.399 11 2 4 -7 409.744 258.161 2 2 4 -6 189297. 4377.55 2 2 4 -5 322221. 5272.39 2 2 4 -4 7537.20 744.351 2 2 4 -3 37907.5 1506.74 2 2 4 -3 33999.6 1192.63 4 2 4 -2-21.5728 81.5017 4 2 4 -2 41.9622 98.9294 2 2 4 -1 143.023 130.362 4 2 4 -1 236.941 134.643 2 2 4 0 4253.75 445.084 4 2 4 0 4449.97 374.391 2 2 4 1 28561.5 1153.50 4 2 4 1 29929.5 1118.54 3 2 4 1 29057.7 835.345 2 2 4 2 136270. 2580.14 4 2 4 2 141479. 2414.02 3 2 4 3 80279.5 1891.37 3 2 4 3 86953.5 2108.65 4 2 4 4 876967. 6289.59 3 2 4 5 149710. 2707.13 3 2 4 6 7799.21 668.872 3 2 4 7 111181. 2614.96 3 2 4 8 53697.2 1953.82 3 2 4 9 4738.90 633.383 3 2 4 10 139313. 3583.73 3 2 4 11 390975. 6315.28 3 -2 -4 -11 395250. 5254.87 2 -2 -4 -12 1430.26 373.675 2 -2 -4 -12 1863.95 430.331 12 2 4 12 1137.55 371.591 3 2 4 13 64024.2 1962.38 7 -2 -4 -13 66197.5 2441.34 12 -2 -4 -14 2968.92 543.501 12 -2 -4 -15 8083.89 913.327 12 -2 -4 -16 2505.52 541.674 12 -2 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215.801 176.251 3 2 5 7 28306.5 1440.63 3 2 5 8 20332.9 1286.23 3 2 5 9 295.198 171.778 3 2 5 10 8466.77 936.480 3 2 5 11 258028. 5374.59 3 -2 -5 -12 207265. 4166.69 12 2 5 12 225586. 3758.57 7 2 5 13 1881.37 359.588 7 -2 -5 -13 1957.55 431.791 12 2 5 14 2167.75 400.803 7 -2 -5 -14 3515.88 581.372 12 2 5 15 30155.9 1396.90 7 -2 -5 -15 30253.9 1710.28 12 2 5 16 15517.3 980.613 7 -2 -5 -16 15953.7 1243.23 12 -2 -5 -17 23231.0 1447.36 12 -2 -5 -18 69180.6 2338.46 12 -2 -5 -19 27395.3 1342.84 12 -2 -5 -20 58403.2 1691.95 12 2 6 -14 38548.8 1153.11 5 2 6 -13 110212. 2362.14 5 2 6 -12 19758.7 1115.75 5 2 6 -12 21688.1 1378.77 11 2 6 -11 26808.8 1390.28 5 2 6 -11 31484.1 1802.37 11 2 6 -10 4371.60 725.121 11 2 6 -9 7723.75 959.439 11 2 6 -8 28880.9 1825.85 11 2 6 -7 3138.21 611.483 11 2 6 -6 62394.8 2898.51 2 2 6 -6 63243.5 2550.55 11 2 6 -5 13308.0 1270.79 2 2 6 -5 13918.1 1152.75 11 2 6 -4 267527. 5308.74 2 2 6 -4 264921. 4738.24 11 2 6 -3 64018.6 2393.87 2 2 6 -2 1579.76 370.483 2 2 6 -2 1278.50 293.057 3 2 6 -1 61506.7 1965.84 2 2 6 -1 60268.0 1912.52 3 2 6 0 16271.6 1000.95 3 2 6 0 16747.8 933.400 2 2 6 1 99.3669 88.2369 2 2 6 1 74.1427 125.665 3 2 6 2 106139. 2585.10 3 2 6 3 325260. 4586.92 3 2 6 4 52081.9 1873.29 3 2 6 5 91153.3 2606.26 3 2 6 6 1747.41 400.173 3 2 6 7 6470.35 759.781 3 2 6 8 2059.92 452.686 3 2 6 9 22790.5 1542.88 3 2 6 10 59413.7 2586.37 3 2 6 11 7190.13 711.175 7 -2 -6 -11 7638.63 811.544 12 2 6 11 7839.65 994.845 3 2 6 12 203631. 3800.27 7 -2 -6 -12 194050. 4134.27 12 2 6 13 42432.9 1744.38 7 2 6 13 45281.3 2497.65 3 -2 -6 -13 40597.7 1916.12 12 2 6 14 2090.38 407.517 7 -2 -6 -14 2023.00 444.107 12 2 6 15 11454.1 896.753 7 -2 -6 -15 12627.3 1082.26 12 -2 -6 -16 20357.2 1351.91 12 2 6 16 18800.0 1117.29 7 2 6 17 3992.19 494.573 7 -2 -6 -17 4205.05 606.459 12 -2 -6 -18 60509.5 2095.97 12 -2 -6 -19 150049. 2996.67 12 -2 -6 -20 6881.18 561.182 12 2 7 -12 110509. 2251.98 5 2 7 -12 116542. 2689.80 11 2 7 -11 3637.77 574.233 11 2 7 -11 3227.41 455.804 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12 2 8 13 25555.8 1494.14 7 -2 -8 -13 26171.3 1634.15 12 2 8 14 6063.44 724.990 7 -2 -8 -14 6942.95 810.825 12 2 8 15 3208.12 521.861 7 -2 -8 -15 3795.26 580.392 12 2 8 16 2294.96 419.343 7 -2 -8 -16 2247.35 437.335 12 2 8 17 1406.48 307.501 7 -2 -8 -17 1923.87 436.355 12 -2 -8 -18 32126.1 1323.74 12 2 8 18 34845.5 1330.24 7 -2 -8 -19 224.341 142.364 12 2 8 19 252.449 141.238 7 2 9 -10 1935.93 327.048 11 2 9 -9 732.993 245.130 11 2 9 -8 14473.6 1078.13 11 2 9 -7 3728.25 598.652 11 2 9 -6 4906.26 713.903 11 2 9 -5 87573.1 3002.34 11 2 9 -4 196794. 4543.21 11 2 9 -3 32970.4 1871.64 11 2 9 -2 2714.05 552.057 11 2 9 -1 10311.9 1037.75 11 2 9 0 789.298 304.463 11 2 9 1 2277.46 484.372 11 2 9 2 67732.3 2688.74 3 2 9 2 78837.4 2770.14 11 2 9 3 116615. 3352.20 11 2 9 3 105618. 3417.01 3 2 9 4 1139.90 386.666 3 2 9 4 619.333 311.819 11 2 9 5 105944. 3231.76 7 2 9 5 103864. 3543.85 3 2 9 6 2516.16 538.589 7 2 9 6 2376.43 564.457 3 2 9 7 8901.73 981.009 7 2 9 7 7114.64 991.663 3 2 9 8 6193.13 803.671 7 2 9 8 5619.35 906.183 3 2 9 9 1106.64 443.116 3 2 9 9 808.515 313.295 7 2 9 10 14945.0 1235.19 7 2 9 11 179811. 4220.72 7 2 9 12 243794. 4856.30 7 2 9 13 10846.7 1012.87 7 -2 -9 -13 10832.8 1037.24 12 2 9 14 8871.87 893.810 7 -2 -9 -14 9273.18 916.089 12 2 9 15 19058.8 1246.38 7 -2 -9 -15 17600.1 1170.74 12 -2 -9 -16 2391.19 401.915 12 2 9 16 2258.42 419.683 7 2 9 17 127.951 160.647 7 -2 -9 -17 194.926 129.929 12 2 9 18 48296.5 1506.89 7 -2 -9 -18 40847.6 1291.46 12 2 9 19 52072.4 1291.16 7 2 10 -8 2176.09 363.206 11 2 10 -7-5.90066 186.862 11 2 10 -6 72145.8 2407.95 11 2 10 -5-18.7459 146.632 11 2 10 -4 119977. 3413.24 11 2 10 -3 118617. 3473.47 11 2 10 -2 3218.56 607.246 11 2 10 -1 12332.6 1165.88 11 2 10 0 13609.3 1214.71 11 2 10 1 12053.1 1146.26 11 2 10 2 3899.54 660.085 11 2 10 3 188648. 4529.17 11 2 10 4 110831. 3464.55 11 2 10 5 397.624 254.224 11 2 10 6 8801.16 1000.24 7 2 10 7 24173.5 1659.23 7 2 10 8 2710.20 577.359 7 2 10 9 4004.53 681.650 7 2 10 10 78429.2 2950.17 7 2 10 11 1600.86 452.513 7 2 10 12 135013. 3666.83 7 2 10 13 90638.6 2910.85 7 2 10 14 322.621 218.338 7 2 10 15 1075.71 345.201 7 2 10 16 15734.4 1031.09 7 2 10 17 612.468 212.754 7 2 10 18 9098.25 612.767 7 2 11 -6 22579.6 1120.89 11 2 11 -5 89258.8 2452.52 11 2 11 -4 208.642 215.062 11 2 11 -3 49741.2 2085.92 11 2 11 -2 23570.9 1494.98 11 2 11 -1 1643.98 423.012 11 2 11 0 16963.7 1334.60 11 2 11 1 1114.94 416.123 11 2 11 2 24702.2 1647.79 11 2 11 3 82003.2 3002.24 11 2 11 4 231929. 5078.85 11 2 11 5 47158.6 2303.78 11 2 11 6 7091.78 912.644 11 2 11 7 22733.3 1537.23 7 2 11 7 19880.9 1492.33 11 2 11 8 10579.8 1071.67 7 2 11 9 11050.7 1109.93 7 2 11 10 51590.5 2339.08 7 2 11 11 111415. 3360.29 7 2 11 12 540.127 296.453 7 2 11 13 76800.2 2598.43 7 2 11 14 3894.99 566.709 7 2 11 15 3778.73 519.380 7 2 11 16 4721.07 524.877 7 2 11 17 373.345 167.822 7 2 11 18 5761.35 426.095 7 2 12 -4 82196.4 2050.19 11 2 12 -3 318.705 197.593 11 2 12 -2 4084.19 561.774 11 2 12 -1 855.781 302.786 11 2 12 0 215.946 218.724 11 2 12 1 1272.25 392.667 11 2 12 2 46933.4 2142.75 11 2 12 3 13336.6 1170.61 11 2 12 4 103185. 3249.02 11 2 12 5 118895. 3506.93 11 2 12 6 19530.7 1428.91 11 2 12 7 10646.6 1064.77 11 2 12 8 36712.9 1916.00 11 2 12 9 675.004 288.361 7 2 12 9 1054.66 371.183 11 2 12 10 2672.37 498.439 7 2 12 10 2455.76 513.683 11 2 12 11 158280. 3583.78 7 2 12 11 160783. 3704.75 11 2 12 12 99584.6 2760.17 7 2 12 13 1104.48 320.822 7 2 12 14 13449.6 912.422 7 2 12 15 9271.85 699.807 7 2 12 16 3892.92 407.249 7 2 13 -1 1708.92 315.979 11 2 13 0 15822.2 987.050 11 2 13 1 200.905 183.828 11 2 13 2 16302.0 1099.97 11 2 13 3 127654. 3161.85 11 2 13 4 3771.35 570.641 11 2 13 5 56244.2 2165.71 11 2 13 6 30752.1 1600.58 11 2 13 7 2372.62 470.885 11 2 13 8 14754.1 1094.00 11 2 13 9 3231.43 517.380 11 2 13 10 5647.24 651.893 11 2 13 11 31386.0 1438.19 11 2 13 12 181185. 3264.44 11 2 13 13 56546.4 1700.01 11 2 13 14 449.261 186.463 11 2 13 15 1856.17 261.997 11 2 14 3 81335.8 1956.22 11 2 14 4 96983.4 2223.66 11 2 14 5 503.619 197.975 11 2 14 6 13212.9 867.197 11 2 14 7 1446.14 296.802 11 2 14 8 252.197 128.967 11 2 14 9 11090.2 758.617 11 2 14 10 18632.0 939.605 11 2 14 11 36138.8 1226.44 11 -3 13 12 81090.9 1738.04 10 -3 13 11 187.615 128.079 10 -3 13 10 3733.14 443.058 10 -3 13 9 17081.7 974.071 10 -3 13 8 5178.83 563.462 10 -3 13 7 13055.2 899.916 10 -3 13 6 91972.7 2387.48 10 -3 13 5 100356. 2485.02 10 -3 13 4 6112.10 629.399 10 -3 13 3 23174.9 1169.14 10 -3 13 2 7782.34 659.309 10 -3 13 1 9346.36 680.896 10 -3 13 0 276.499 156.910 10 -3 12 14 57933.3 1410.40 7 -3 12 14 63745.9 1584.26 10 -3 12 13 6079.30 553.584 10 -3 12 13 5819.82 501.339 7 -3 12 12 79037.7 2090.21 10 -3 12 12 74896.0 1839.82 7 -3 12 11 25979.1 1043.28 11 -3 12 11 32589.3 1422.49 10 -3 12 10-9.25917 92.6729 11 -3 12 10 168.073 182.518 10 -3 12 9 11677.1 774.661 11 -3 12 9 13901.8 1020.13 10 -3 12 8 7562.30 773.861 10 -3 12 7 130.134 153.786 10 -3 12 6 22205.3 1352.09 10 -3 12 5 162561. 3665.07 10 -3 12 4 74207.6 2468.13 10 -3 12 3 12190.1 999.669 10 -3 12 2 3820.86 567.777 10 -3 12 1 41961.0 1783.42 10 -3 12 0 11405.0 903.185 10 -3 12 -1 25422.7 1278.22 10 -3 12 -2 83241.7 2198.56 10 -3 11 16 396.944 132.542 10 -3 11 16 468.589 148.644 7 -3 11 15 6541.32 543.397 7 -3 11 15 6300.90 534.294 10 -3 11 14 57764.3 1760.78 7 -3 11 14 55499.8 1706.94 10 -3 11 13 127757. 2810.45 7 -3 11 13 118418. 2695.17 10 -3 11 12 2371.10 438.136 7 -3 11 12 2527.93 444.015 10 -3 11 11 40196.4 1704.13 7 -3 11 11 39099.4 1719.59 10 -3 11 10 207.487 185.332 7 -3 11 10 226.676 204.287 10 -3 11 9 102.168 196.067 10 -3 11 8 3086.06 540.825 10 -3 11 8 2355.02 408.051 11 -3 11 7 7810.79 850.788 10 -3 11 7 6753.40 687.031 11 -3 11 6 8978.50 926.235 10 -3 11 6 7563.09 726.116 11 -3 11 5 59408.7 2034.54 11 -3 11 5 59970.6 2354.04 10 -3 11 4 252576. 4854.11 10 -3 11 3 1681.85 431.354 10 -3 11 2 331.498 229.205 10 -3 11 1 36127.2 1792.95 10 -3 11 0 18269.7 1278.32 10 -3 11 -1 14673.6 1125.25 10 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2 -3 6 -5 7225.91 915.578 8 -3 6 -5 6571.09 888.952 2 -3 6 -5 7172.25 772.025 10 -3 6 -5 6346.98 669.056 5 -3 6 -6 29284.4 1779.25 8 -3 6 -6 29090.7 1923.46 2 -3 6 -6 28453.4 1497.24 5 -3 6 -6 29842.9 1616.73 10 -3 6 -7 27147.1 1676.00 8 -3 6 -7 29026.1 1984.62 2 -3 6 -7 29434.3 1564.99 5 -3 6 -7 29614.8 1671.92 10 -3 6 -8 22557.0 1407.91 5 -3 6 -8 22699.9 1486.35 10 -3 6 -9 587.786 256.207 5 -3 6 -10 32856.1 1682.86 5 -3 6 -11 37701.0 1769.20 5 -3 6 -12 21978.8 1287.47 5 -3 6 -13 108092. 2616.16 5 -3 6 -14 580.923 189.257 5 -3 6 -15 14285.6 667.603 5 3 -5 -18 9771.09 686.656 12 -3 5 17 215.860 144.089 7 3 -5 -17 222.688 164.056 12 -3 5 16 1747.83 346.625 7 3 -5 -16 2063.82 409.267 12 -3 5 15 180.795 186.937 7 3 -5 -15 165.680 191.608 12 3 -5 -14 74000.7 2421.00 12 -3 5 14 73917.6 2378.66 7 3 -5 -13 2196.35 456.716 12 -3 5 13 2249.08 457.976 7 3 -5 -12 151121. 3455.74 12 3 -5 -12 150843. 4143.02 4 -3 5 11 98401.9 2795.98 7 -3 5 11 93458.0 3586.74 3 3 -5 -11 90993.8 3154.39 4 -3 5 10 6251.58 700.136 7 -3 5 10 6263.60 897.704 3 -3 5 9 12733.0 1220.75 3 -3 5 8 70765.5 2749.38 3 -3 5 7 1919.89 474.439 3 -3 5 6 31891.1 1703.06 3 -3 5 5 385462. 5738.83 3 -3 5 4 45275.5 1885.21 3 -3 5 3 25196.9 1353.20 3 -3 5 2 33417.2 1471.81 3 -3 5 1 49315.5 1670.28 3 -3 5 0 6026.31 662.852 2 -3 5 0 6808.52 571.880 3 3 -5 0 6132.02 430.932 4 -3 5 -1 589.869 248.234 2 -3 5 -2 103041. 2888.31 2 -3 5 -3 2294.26 464.189 2 -3 5 -4 298913. 5258.82 2 -3 5 -5 215755. 4677.97 2 -3 5 -6 2084.76 490.996 2 -3 5 -7 1.46946 135.355 2 -3 5 -7 181.434 210.830 8 -3 5 -7 270.923 196.003 10 -3 5 -7 182.132 173.660 5 -3 5 -8 49203.5 2527.73 2 -3 5 -8 51416.7 2195.19 10 -3 5 -8 47983.2 1993.43 5 -3 5 -9 5456.91 707.297 5 -3 5 -10 36886.4 1847.41 5 -3 5 -11 136596. 3559.53 5 -3 5 -12 59491.3 2315.18 5 -3 5 -13 26479.9 1441.01 5 -3 5 -14 13103.2 938.402 5 -3 5 -15 20947.8 1032.33 5 -3 5 -16 9258.18 550.017 5 3 -4 -19 8722.70 568.128 12 3 -4 -18-2.64943 142.158 12 3 -4 -17 3201.00 483.440 12 3 -4 -16 6168.73 703.999 12 -3 4 16 6255.15 604.227 7 -3 4 15 116.262 161.937 7 3 -4 -15 659.575 285.169 12 3 -4 -14 40585.8 1877.60 12 -3 4 14 41396.6 1747.93 7 -3 4 13 149928. 3381.44 7 3 -4 -13 152789. 3607.67 12 3 -4 -12 1246.12 396.860 4 3 -4 -12 1945.64 425.145 12 -3 4 12 2676.93 470.517 7 -3 4 11 128852. 3119.87 7 3 -4 -11 123083. 3616.48 4 -3 4 10 30215.7 1489.46 7 3 -4 -10 28296.2 1671.28 4 -3 4 10 29657.1 1918.26 3 -3 4 9 429.135 235.529 3 -3 4 8 32695.2 1800.88 3 -3 4 7 10742.2 986.211 3 -3 4 6 40139.4 1814.76 3 -3 4 5 146065. 3311.52 3 -3 4 4 294073. 4486.26 3 -3 4 3 31679.7 1419.10 3 -3 4 2 2715.09 411.647 3 -3 4 1 4391.40 473.193 3 -3 4 0 107517. 2505.36 2 3 -4 0 107829. 1716.69 4 -3 4 -1 4941.58 399.810 3 -3 4 -1 4157.31 520.376 2 3 -4 1 4534.50 331.849 4 -3 4 -2 191678. 3500.19 2 -3 4 -3 220124. 3903.34 2 -3 4 -4 14371.6 1047.95 2 -3 4 -5 209021. 4158.42 2 -3 4 -6 45985.9 2060.39 2 -3 4 -7 10952.0 1058.94 2 -3 4 -8 9485.08 1037.12 2 -3 4 -8 8275.96 811.048 5 -3 4 -8 8993.05 894.960 10 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39126.4 1572.55 12 3 10 16 4369.31 547.997 7 -3 -10 -16 3835.61 456.449 12 3 10 17 3653.75 448.782 7 -3 -10 -17 3281.88 371.825 12 3 10 18 6305.03 499.738 7 3 11 -6 217.239 149.311 11 3 11 -5 4089.00 540.390 11 3 11 -4 78477.4 2499.46 11 3 11 -3 79254.6 2672.74 11 3 11 -2 3989.23 664.548 11 3 11 -1 29402.5 1769.66 11 3 11 0 664.045 335.097 11 3 11 1 2080.83 547.461 11 3 11 2 30684.9 1895.24 11 3 11 3 28725.3 1845.64 11 3 11 4 7489.34 969.060 11 3 11 5 175392. 4562.24 11 3 11 6 232125. 5241.36 11 3 11 7 25019.6 1726.01 11 3 11 8 4682.17 746.193 7 3 11 8 4920.16 781.090 11 3 11 9 55618.0 2435.41 7 3 11 10 1604.31 436.628 7 3 11 11 1211.16 383.645 7 3 11 12 79110.7 2719.65 7 3 11 13 106978. 3030.74 7 3 11 14 385.965 241.802 7 3 11 15 30700.4 1428.94 7 3 11 16 2037.62 348.349 7 3 11 17 6578.09 531.183 7 3 12 -4 3497.89 434.775 11 3 12 -3 154829. 3114.05 11 3 12 -2 52603.9 1969.31 11 3 12 -1 1193.35 354.291 11 3 12 0 534.105 297.087 11 3 12 1 10288.7 1012.78 11 3 12 2 5672.03 805.013 11 3 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14 7 3369.28 438.741 11 3 14 8 3424.39 439.007 11 3 14 9 8268.81 641.137 11 3 14 10 1407.10 273.336 11 3 14 11 500.171 156.580 11 -4 13 11 106535. 1941.11 10 -4 13 10 37152.1 1241.44 10 -4 13 9 406.687 186.212 10 -4 13 8 11407.9 764.845 10 -4 13 7 13652.5 862.006 10 -4 13 6 159.994 141.925 10 -4 13 5 3628.09 474.613 10 -4 13 4 159043. 2969.23 10 -4 13 3 57339.8 1748.46 10 -4 13 2 27777.4 1177.82 10 -4 13 1 828.596 226.493 10 -4 13 0 12027.7 696.765 10 -4 12 13 41891.2 1273.10 10 -4 12 12 102759. 2173.53 10 -4 12 11 1185.20 285.257 10 -4 12 10 71631.5 2055.81 10 -4 12 9 129.211 169.349 10 -4 12 8 428.114 214.131 10 -4 12 7 9996.36 863.672 10 -4 12 6 374.566 231.331 10 -4 12 5 12966.7 1006.95 10 -4 12 4 27629.1 1466.48 10 -4 12 3 195226. 3820.03 10 -4 12 2 6706.99 730.624 10 -4 12 1 1339.72 346.817 10 -4 12 0 14380.1 974.426 10 -4 12 -1 33593.2 1414.63 10 -4 12 -2 8884.21 701.496 10 -4 11 15 3663.49 360.362 7 -4 11 15 3756.68 365.374 10 -4 11 14 90.5173 108.493 7 -4 11 14 42.2388 150.384 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12193.4 1272.62 8 -4 8 -2 12147.9 1035.99 10 -4 8 -3 25340.8 1833.76 8 -4 8 -3 24112.4 1299.50 5 -4 8 -3 24044.8 1481.91 10 -4 8 -4 165091. 4660.07 8 -4 8 -4 165793. 3435.13 5 -4 8 -4 157989. 3809.33 10 -4 8 -5 75139.9 3086.42 8 -4 8 -5 74564.2 2322.64 5 -4 8 -5 73840.3 2601.41 10 -4 8 -6 33111.2 1542.92 5 -4 8 -6 33663.5 1762.77 10 -4 8 -7 7655.56 834.540 10 -4 8 -7 7424.82 727.928 5 -4 8 -8 30831.6 1438.24 5 -4 8 -9 2387.32 398.198 5 -4 8 -10 507.637 195.929 5 -4 8 -11 4337.23 445.623 5 -4 8 -12 5139.02 406.034 5 -4 7 17 8769.17 600.342 7 -4 7 16 44.5119 127.165 7 -4 7 15 21656.4 1186.98 7 -4 7 14-9.17384 145.497 7 -4 7 13 2440.97 468.002 7 -4 7 12 104630. 3053.97 7 -4 7 11 221135. 4483.06 7 -4 7 10 16776.0 1245.99 7 -4 7 9 12350.7 1328.63 3 -4 7 9 14095.9 1136.80 7 -4 7 8 12742.5 1065.03 7 -4 7 8 11956.4 1278.43 3 -4 7 7 14817.2 1140.09 7 -4 7 7 13912.7 1340.84 3 4 -7 -6 260.268 264.202 4 -4 7 6-224.563 173.912 7 -4 7 6 215.212 231.686 3 4 -7 -5 84235.8 3066.10 4 -4 7 5 59674.6 2599.01 3 -4 7 4 82575.8 2920.80 3 4 -7 -4 101419. 3015.26 4 -4 7 3 23939.2 1488.53 3 4 -7 -3 25565.9 1355.03 4 -4 7 0 35535.9 1956.89 8 -4 7 0 33694.8 1550.53 10 -4 7 -1 20263.1 1534.37 8 -4 7 -1 19449.8 1211.05 10 -4 7 -2 4393.20 745.569 8 -4 7 -2 3860.60 696.710 2 -4 7 -2 4146.33 534.158 5 -4 7 -2 3754.36 554.081 10 -4 7 -3 1075.69 413.167 8 -4 7 -3 861.820 371.631 2 -4 7 -3 1089.69 294.143 5 -4 7 -3 903.694 282.439 10 -4 7 -4 130772. 4140.52 8 -4 7 -4 122297. 3266.75 10 -4 7 -4 122791. 2967.13 5 -4 7 -4 120006. 3963.30 2 -4 7 -5 294842. 6180.58 8 -4 7 -5 279756. 6184.00 2 -4 7 -5 297680. 4726.68 5 -4 7 -5 289231. 5102.10 10 -4 7 -6 36017.3 2113.47 8 -4 7 -6 37830.6 1720.30 5 -4 7 -6 35386.5 1799.85 10 -4 7 -7 15891.2 1132.95 5 -4 7 -7 14394.4 1175.21 10 -4 7 -8 30766.7 1562.72 5 -4 7 -9 61903.1 2171.58 5 -4 7 -10 112.361 155.718 5 -4 7 -11 33263.2 1452.58 5 -4 7 -12 31507.6 1287.69 5 -4 7 -13 21534.0 925.950 5 -4 6 17 28254.2 1076.43 7 -4 6 16 1330.13 285.978 7 -4 6 15 1820.73 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8897.40 511.779 5 4 -4 -18 98830.2 1987.59 12 4 -4 -17 8192.49 683.018 12 -4 4 16 146.764 101.783 7 4 -4 -16 94.8336 151.980 12 -4 4 15 21312.1 1163.52 7 4 -4 -15 22384.2 1313.59 12 -4 4 14 11911.3 939.140 7 4 -4 -14 12019.5 1002.88 12 -4 4 13 1959.19 425.826 7 4 -4 -13 2225.97 439.069 12 4 -4 -12 160224. 3622.34 12 -4 4 12 173391. 3734.30 7 -4 4 11 103634. 2891.37 7 4 -4 -11 95017.8 2744.56 12 4 -4 -11 99720.6 3458.13 4 4 -4 -10 11491.7 1126.84 4 -4 4 10 12206.1 985.402 7 4 -4 -10 12165.3 966.689 12 -4 4 9 75170.7 2387.35 7 4 -4 -9 70310.1 2663.08 4 4 -4 -8 15367.6 1195.54 4 4 -4 -7 995.700 298.233 4 -4 4 7 1449.21 400.406 3 -4 4 6 15827.7 1219.78 3 4 -4 -6 16996.5 1143.56 4 -4 4 5 4719.50 640.975 3 4 -4 -5 4476.38 557.966 4 4 -4 -4 380.503 195.765 4 -4 4 4 1680.83 382.574 3 4 -4 -3 188236. 3081.04 4 -4 4 3 198842. 3757.52 3 -4 4 2 332260. 4589.61 3 4 -4 -2 293953. 3607.76 4 4 -4 -1 28640.6 1056.50 4 -4 4 1 34329.3 1390.89 3 4 -4 0 12691.6 678.435 4 -4 4 -1 90939.0 2482.75 2 4 -4 1 95149.0 1758.57 4 -4 4 -2 30602.5 1480.94 2 -4 4 -3 46949.2 1889.14 2 -4 4 -4 239752. 4395.51 2 -4 4 -5 86487.1 2744.65 2 -4 4 -6 29582.8 1686.78 2 -4 4 -7 119240. 3535.87 2 -4 4 -8 70.4316 162.567 10 -4 4 -8 871.052 379.379 2 -4 4 -8 570.459 274.156 5 -4 4 -9 1114.86 413.220 2 -4 4 -9 1043.36 333.687 5 -4 4 -10 14728.4 1181.95 5 -4 4 -11 5651.06 747.184 5 -4 4 -12 1789.99 416.885 5 -4 4 -12 1691.84 355.963 1 -4 4 -13 128417. 3258.71 5 -4 4 -13 131945. 2971.87 1 -4 4 -14 201070. 3407.55 1 -4 4 -14 204335. 3859.24 5 -4 4 -15 5381.19 498.817 1 -4 4 -15 5566.26 586.147 5 -4 4 -16 1627.98 282.486 5 4 -3 -18 72163.0 1762.54 12 4 -3 -17 36675.1 1485.31 12 4 -3 -16 4154.47 571.013 12 -4 3 15 13076.7 884.439 7 4 -3 -15 15122.6 1142.68 12 -4 3 14 16423.5 1076.14 7 4 -3 -14 19489.4 1329.52 12 -4 3 13 4015.91 566.571 7 4 -3 -13 4039.36 635.811 12 4 -3 -12 41927.5 1950.17 12 -4 3 12 39362.8 1746.65 7 -4 3 11 247838. 4380.69 7 4 -3 -11 261514. 5716.90 4 -4 3 10 117049. 2961.27 7 4 -3 -10 118655. 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12 4 10 11 895.908 347.063 7 4 10 12-6.58839 234.517 7 -4 -10 -12 203.272 215.866 12 -4 -10 -13 55103.2 2198.74 12 4 10 13 58824.7 2304.96 7 4 10 14 92346.6 2743.38 7 -4 -10 -14 88634.9 2595.86 12 4 10 15 616.028 275.499 7 -4 -10 -15 442.209 198.799 12 4 10 16 48838.8 1709.87 7 -4 -10 -16 43645.9 1497.04 12 4 10 17 381.303 164.526 7 -4 -10 -17-72.4609 115.846 12 4 11 -5 17724.7 1056.71 11 4 11 -4 10895.9 926.357 11 4 11 -3 89.5277 214.682 11 4 11 -2 126794. 3498.98 11 4 11 -1 95869.1 3156.56 11 4 11 0 1412.47 450.436 11 -4 -11 -1 2274.66 388.730 6 4 11 1 2315.75 551.404 11 -4 -11 -2 14276.6 1023.24 6 4 11 2 16654.5 1418.83 11 4 11 3 6302.99 889.923 11 4 11 4 101.564 248.069 11 4 11 5 57660.3 2628.22 11 4 11 6 5501.44 827.352 11 4 11 7 115226. 3637.96 11 4 11 8 126462. 3743.52 11 4 11 9 2278.80 532.971 11 4 11 10 691.703 328.269 7 4 11 10 1192.81 391.978 11 4 11 11 18245.2 1327.66 7 4 11 12 10924.9 993.818 7 4 11 13 5410.18 678.311 7 4 11 14 127726. 3017.89 7 4 11 15 69091.7 2051.46 7 4 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4536.75 605.334 10 -5 11 6 22147.7 1351.60 10 -5 11 5 5669.86 703.346 10 -5 11 4 31787.7 1650.50 10 -5 11 3 104029. 2980.27 10 -5 11 2 58145.7 2207.79 10 -5 11 1 74348.7 2499.60 10 -5 11 0 13803.8 1059.13 10 -5 11 -1 8776.22 814.198 10 -5 11 -2 7807.78 742.998 10 -5 11 -3 2519.45 421.139 10 -5 11 -4 4473.67 513.109 10 -5 10 15 1164.68 215.873 7 -5 10 15 877.299 178.885 10 -5 10 14 878.286 226.259 7 -5 10 14 780.115 204.052 10 -5 10 13 2977.45 415.520 7 -5 10 13 2247.91 348.660 10 -5 10 12 15820.6 988.904 7 -5 10 12 13407.0 884.866 10 -5 10 11 17179.6 1068.91 7 -5 10 11 14664.5 977.200 10 -5 10 10 20134.6 1184.12 7 -5 10 10 19689.2 1185.27 10 -5 10 9 143683. 3173.85 7 -5 10 9 147082. 3343.03 10 -5 10 8 13645.7 1056.87 10 -5 10 7 1306.87 354.992 10 -5 10 6 20204.4 1343.72 10 -5 10 5 15282.0 1182.43 10 -5 10 4 16510.3 1245.99 10 -5 10 3 123456. 3398.17 8 -5 10 3 129359. 3472.87 10 -5 10 2 218944. 4668.98 8 -5 10 2 226576. 4586.66 10 -5 10 1 26592.8 1684.16 8 -5 10 1 26710.3 1574.65 10 -5 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35910.4 1821.25 7 -5 6 9 239524. 4700.40 7 5 -6 -9 271802. 6198.64 4 -5 6 8 107140. 3110.19 7 5 -6 -8 127673. 4186.10 4 5 -6 -7-475.081 301.745 4 -5 6 7-305.265 227.232 7 -5 6 6 10558.0 946.785 7 5 -6 -6 12519.1 1206.10 4 -5 6 5 23486.5 1653.49 3 5 -6 -5 25488.1 1586.95 4 5 -6 -4 2002.51 419.726 4 5 -6 -3 46061.7 1835.56 4 5 -6 -2 309616. 4402.43 4 -5 6 -2 43411.6 1789.22 10 -5 6 -3 1092.58 402.526 8 -5 6 -3 1578.25 453.498 2 -5 6 -3 1171.05 305.856 5 -5 6 -3 1540.94 358.177 10 -5 6 -4 4334.70 755.104 8 -5 6 -4 3813.17 688.886 2 -5 6 -4 4018.47 547.720 5 -5 6 -4 3876.75 580.085 10 -5 6 -5 48881.7 2516.29 8 -5 6 -5 47410.4 2420.14 2 -5 6 -5 50866.8 1957.60 5 -5 6 -5 49833.2 2074.37 10 -5 6 -6 14613.2 1366.56 8 -5 6 -6 13459.5 1345.05 2 -5 6 -6 13822.0 1053.69 5 -5 6 -6 12893.2 1083.81 10 -5 6 -7 288714. 5791.80 8 -5 6 -7 281693. 4837.34 5 -5 6 -8 121996. 3533.58 8 -5 6 -8 120413. 3184.24 5 -5 6 -8 114261. 3275.28 10 -5 6 -9 25217.1 1456.77 5 -5 6 -10 3035.85 502.713 5 -5 6 -11 20275.8 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4939.79 462.672 1 -12 -3 -12 16.8360 112.466 1 -12 -4 4 2527.47 289.943 6 -12 -4 3 7680.60 533.630 6 -12 -4 2 7427.58 560.810 6 -12 -4 1 255.287 147.515 6 -12 -4 0 14923.9 849.343 6 -12 -4 -1 185755. 2984.83 6 -12 -4 -4 2195.60 381.966 12 -12 -4 -5 12791.1 882.984 12 -12 -4 -6 15518.3 962.731 12 -12 -4 -7 7560.28 664.951 12 -12 -4 -8 49812.5 1630.05 9 -12 -4 -8 55954.3 1746.60 12 -12 -4 -9 165.958 170.554 9 -12 -4 -9 840.950 246.155 12 -12 -4 -10 116740. 2283.74 12 -12 -5 2 1272.35 220.915 6 -12 -5 1 242.609 137.985 6 -12 -5 0 2712.29 352.891 6 -12 -5 -1 52135.3 1524.80 6 -12 -5 -2 165800. 2737.07 6 -12 -5 -3 13055.5 764.000 6 -12 -5 -4 6687.26 633.742 12 -12 -5 -5 16357.9 989.471 12 -12 -5 -6 21139.6 1117.49 12 -12 -5 -7 6112.64 601.559 12 -12 -5 -8 68572.7 1829.39 9 -12 -5 -8 78499.3 2077.04 12 -12 -5 -9 77700.2 1777.79 9 -12 -5 -9 87938.3 2130.84 12 -12 -5 -10 4590.26 481.034 12 -12 -5 -11 47261.5 1383.31 12 -12 -6 0 25685.9 941.365 6 -12 -6 -1 10096.6 622.529 6 -12 -6 -2 53053.3 1443.20 6 -12 -6 -3 68926.5 1656.17 6 -12 -6 -4 1570.52 259.785 6 -12 -6 -5 12664.5 829.674 12 -12 -6 -6 14255.8 878.581 12 -12 -6 -7 481.423 184.335 12 -12 -6 -8 9228.15 633.217 9 -12 -6 -8 11384.7 776.763 12 -12 -6 -9 185970. 3008.17 12 -12 -6 -10 49925.2 1487.78 12 -12 -6 -11 5975.23 493.047 12 -12 -7 -3 18757.4 770.774 6 -12 -7 -4 5585.02 424.577 6 -12 -7 -6 8792.83 642.683 12 -12 -7 -7 80.1894 133.315 12 -12 -7 -8 3158.68 392.334 12 -12 -7 -9 49799.7 1433.86 12 -12 -7 -10 165209. 2496.36 12 -13 5 0 822.820 187.796 8 -13 5 -1 46066.0 1262.24 8 -13 5 -2 59324.6 1453.59 8 -13 5 -3 3191.70 349.323 8 -13 5 -4 8496.84 531.518 8 -13 4 3 743.160 167.524 1 -13 4 2 1532.89 238.886 1 -13 4 1 321.423 123.273 1 -13 4 0 4726.50 424.390 1 -13 4 -1 4284.69 404.683 1 -13 4 -2 76430.3 1663.16 1 -13 4 -3 29406.8 1013.64 1 -13 4 -4 2753.18 364.869 8 -13 4 -4 2663.97 306.703 1 -13 4 -5 5142.12 464.544 8 -13 4 -5 5033.30 395.681 1 -13 4 -6 8542.18 549.165 8 -13 3 3 1406.21 242.657 1 -13 3 2 4360.96 430.470 1 -13 3 1 468.722 179.005 1 -13 3 0 21759.9 976.364 1 -13 3 -1 16704.7 862.461 1 -13 3 -2 14440.2 807.051 1 -13 3 -3 78832.3 1851.91 1 -13 3 -4 554.588 179.953 1 -13 3 -5 162.166 126.233 1 -13 3 -6 10777.4 706.454 8 -13 3 -6 10738.3 640.708 1 -13 3 -7 2205.61 294.958 8 -13 3 -7 2385.60 292.690 1 -13 3 -8 5303.12 391.530 1 -13 2 4 272.586 109.894 7 -13 2 3 143.974 118.627 1 -13 2 3 305.063 115.594 7 -13 2 2 15804.0 735.295 7 -13 2 2 17256.2 864.251 1 -13 2 1 5835.78 449.959 7 -13 2 1 7016.08 577.852 1 -13 2 0 15931.3 879.729 1 -13 2 0 15536.9 842.514 9 -13 2 -1 93472.0 2138.75 1 -13 2 -1 95513.8 2156.31 9 -13 2 -2 32472.9 1265.42 1 -13 2 -2 33013.6 1302.70 9 -13 2 -3 25512.9 1125.81 1 -13 2 -3 26503.9 1179.39 9 -13 2 -4 51980.3 1592.08 1 -13 2 -5 8153.47 630.039 1 -13 2 -6 74.3672 120.561 1 -13 2 -7 1650.24 281.325 1 -13 2 -8 1565.99 252.375 8 -13 2 -8 1676.08 263.979 1 -13 2 -9 6001.00 442.315 1 -13 1 4 11769.7 624.135 7 -13 1 3 1196.15 237.030 1 -13 1 3 1044.66 216.731 7 -13 1 2 7761.29 565.027 7 -13 1 2 8034.00 602.267 1 -13 1 2 7272.93 513.230 9 -13 1 1 10119.6 703.395 1 -13 1 1 10832.7 683.857 9 -13 1 0 1269.73 272.591 9 -13 1 0 1273.59 286.293 1 -13 1 -1 72744.7 1921.10 9 -13 1 -1 74336.7 1948.70 1 -13 1 -2 144631. 2774.64 9 -13 1 -2 138432. 2682.79 1 -13 1 -3 31603.8 1318.15 9 -13 1 -3 33731.9 1329.53 1 -13 1 -4 10177.8 738.586 1 -13 1 -4 10564.2 766.995 9 -13 1 -5 826.146 242.250 9 -13 1 -5 872.175 241.429 1 -13 1 -6 11965.5 778.148 1 -13 1 -7 372.947 180.945 1 -13 1 -8 20728.4 960.435 1 -13 1 -9 29833.3 1078.66 1 -13 1 -10 7915.60 510.487 1 -13 0 4 19184.9 800.162 7 -13 0 3 292.248 141.480 7 -13 0 2-225.197 127.322 9 -13 0 2-21.5006 137.126 1 -13 0 1 10344.4 670.148 9 -13 0 1 10247.9 697.050 1 -13 0 0 3824.74 442.518 9 -13 0 0 4227.29 472.074 1 -13 0 -1 6921.08 622.438 9 -13 0 -1 7578.35 632.129 1 -13 0 -2 124453. 2621.33 9 -13 0 -2 117902. 2474.88 1 -13 0 -3 105004. 2430.74 9 -13 0 -3 99566.2 2295.34 1 -13 0 -4 2076.27 371.543 9 -13 0 -4 2453.43 378.449 1 -13 0 -5 129.413 149.056 9 -13 0 -5 193.751 146.151 1 -13 0 -6 23841.6 1109.40 1 -13 0 -6 22832.5 1089.10 9 -13 0 -7 3963.30 458.587 1 -13 0 -7 3976.11 446.770 9 -13 0 -8 9406.08 671.497 1 -13 0 -9 121940. 2272.34 1 -13 0 -10 49793.2 1341.05 1 -13 -1 4 656.447 165.981 7 -13 -1 2 3664.22 354.527 9 -13 -1 1 1049.43 235.423 9 -13 -1 1 897.112 220.374 1 -13 -1 0 2550.65 374.399 9 -13 -1 0 2655.10 362.934 1 -13 -1 -1 29021.0 1230.56 9 -13 -1 -1 27889.8 1160.43 1 -13 -1 -2 16526.9 960.835 9 -13 -1 -2 16285.2 907.917 1 -13 -1 -3 108739. 2463.03 9 -13 -1 -3 101793. 2263.11 1 -13 -1 -4 32743.7 1354.69 9 -13 -1 -4 31962.3 1275.09 1 -13 -1 -5 105.846 157.118 9 -13 -1 -5-7.48577 170.663 1 -13 -1 -6 5276.77 536.802 9 -13 -1 -6 5629.48 538.106 1 -13 -1 -7 20927.5 1000.16 9 -13 -1 -7 19620.8 971.883 1 -13 -1 -8 1106.59 237.112 9 -13 -1 -8 1334.64 275.160 1 -13 -1 -9 51161.4 1461.60 1 -13 -1 -10 166567. 2462.54 1 -13 -2 1 2105.33 293.779 9 -13 -2 0 351.467 157.701 9 -13 -2 0-410.384 166.215 1 -13 -2 -1 50807.7 1590.94 9 -13 -2 -1 43447.0 1329.60 1 -13 -2 -2 29611.8 1259.95 9 -13 -2 -2 26782.7 1080.19 1 -13 -2 -3 23544.4 1140.11 9 -13 -2 -3 23148.2 1021.27 1 -13 -2 -4 31282.3 1310.07 9 -13 -2 -4 28234.6 1130.51 1 -13 -2 -5 4493.46 501.238 9 -13 -2 -5 3741.16 424.093 1 -13 -2 -6 3760.10 451.143 9 -13 -2 -6 3554.73 405.818 1 -13 -2 -7 12336.4 761.807 9 -13 -2 -7 11998.3 720.667 1 -13 -2 -8 944.218 219.470 9 -13 -2 -8 745.244 213.851 1 -13 -2 -9 179.625 141.875 1 -13 -2 -10 140765. 2130.91 1 -13 -3 1 4456.73 388.340 9 -13 -3 0 149.533 123.911 9 -13 -3 -1 9100.26 659.448 9 -13 -3 -2 126961. 2519.65 9 -13 -3 -3 25818.3 1165.56 9 -13 -3 -4 5754.39 561.340 9 -13 -3 -5 4174.07 466.412 9 -13 -3 -6 13224.1 801.420 9 -13 -3 -7 1719.05 298.325 9 -13 -3 -8 1344.96 246.369 9 -13 -4 0 300.932 124.548 9 -13 -4 -1 6354.46 516.016 9 -13 -4 -2 54304.3 1558.91 9 -13 -4 -3 121353. 2387.22 9 -13 -4 -4 20205.5 989.280 9 -13 -4 -5 1089.62 248.941 9 -13 -4 -6 6548.42 548.874 9 -13 -4 -7 19313.3 880.168 9 -13 -4 -8 609.992 165.425 9 -13 -5 -2 7242.20 525.373 9 -13 -5 -3 87917.8 1871.25 9 -13 -5 -4 52821.5 1476.11 9 -13 -5 -5 1377.65 257.099 9 -13 -5 -6 139.680 111.900 9 -13 -5 -7 14090.2 696.550 9 -14 2 -2 20775.3 783.133 1 -14 2 -3 82959.8 1559.06 1 -14 1 -1 4474.15 374.532 1 -14 1 -2 4586.49 393.096 1 -14 1 -3 58358.6 1364.16 1 -14 1 -4 95133.6 1731.15 1 -14 1 -5 1944.59 260.025 1 -14 0 -1 1607.43 234.065 9 -14 0 -2 9235.61 536.149 1 -14 0 -2 9852.55 577.595 9 -14 0 -3 6166.41 452.229 1 -14 0 -3 6852.76 502.723 9 -14 0 -4 99861.7 1772.48 1 -14 0 -4 107802. 1922.84 9 -14 0 -5 56193.2 1316.30 1 -14 -1 -2 13191.3 659.764 9 -14 -1 -3 33678.7 1075.69 9 -14 -1 -4 4793.36 422.906 9 -14 -1 -5 58046.0 1382.07 9 -14 -2 -3 70947.2 1522.29 9 -14 -2 -4 39658.8 1149.84 9 -14 -2 -5 3847.22 361.634 9 0 0 0 0.00 0.00 0 TITL wai220CuLT in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 11.416861 11.690410 16.808720 70.9057 79.8108 88.6627 ZERR 9.00 0.000465 0.000493 0.000698 0.0038 0.0034 0.0034 LATT 1 SFAC C H N O UNIT 99.00 90.00 9.00 9.00 TREF HKLF 4 END ; _shelx_hkl_checksum 24127 _olex2_date_sample_data_collection 2018-11-09 _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 1.564 _oxdiff_exptl_absorpt_empirical_full_min 0.756 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 Hg1 Hg 0.29886(2) 0.14203(2) 0.34096(2) 0.00786(8) Uani 1 1 d . U . . . Ir1 Ir 0.47657(2) 0.14828(2) 0.22062(2) 0.00595(8) Uani 1 1 d . U . . . Ir2 Ir 0.12422(2) 0.12560(2) 0.46986(2) 0.00662(8) Uani 1 1 d . U . . . Cl1 Cl 0.62229(12) 0.22590(12) 0.08616(8) 0.0114(3) Uani 1 1 d . U . . . Cl2 Cl 0.25475(12) -0.02985(12) 0.52937(9) 0.0130(3) Uani 1 1 d . U . . . Cl3 Cl 0.04416(11) 0.00223(12) 0.40039(8) 0.0094(3) Uani 1 1 d . . . . . N1 N 0.3672(4) 0.2670(4) 0.1362(3) 0.0078(8) Uani 1 1 d . U . . . C1 C 0.5051(5) 0.3088(5) 0.2397(4) 0.0078(9) Uani 1 1 d . U . . . C2 C 0.4565(5) 0.4100(5) 0.1844(4) 0.0085(11) Uani 1 1 d . U . . . C3 C 0.4711(5) 0.5249(6) 0.1883(4) 0.0139(12) Uani 1 1 d . U . . . H3 H 0.4367 0.5914 0.1512 0.017 Uiso 1 1 calc R . . . . C4 C 0.5353(5) 0.5444(6) 0.2458(4) 0.0133(12) Uani 1 1 d . U . . . H4 H 0.5446 0.6240 0.2477 0.016 Uiso 1 1 calc R . . . . C5 C 0.5863(5) 0.4477(5) 0.3010(4) 0.0106(11) Uani 1 1 d . U . . . C6 C 0.5704(5) 0.3319(5) 0.2970(3) 0.0075(10) Uani 1 1 d . U . . . H6 H 0.6049 0.2659 0.3344 0.009 Uiso 1 1 calc R . . . . C7 C 0.6610(5) 0.4660(5) 0.3638(4) 0.0107(11) Uani 1 1 d . U . . . C8 C 0.6563(6) 0.5952(6) 0.3671(4) 0.0195(13) Uani 1 1 d . U . . . H8A H 0.6882 0.6522 0.3103 0.029 Uiso 1 1 calc GR . . . . H8B H 0.7041 0.6025 0.4083 0.029 Uiso 1 1 calc GR . . . . H8C H 0.5736 0.6138 0.3848 0.029 Uiso 1 1 calc GR . . . . C9 C 0.7921(6) 0.4425(6) 0.3333(4) 0.0210(14) Uani 1 1 d . U . . . H9A H 0.7998 0.3571 0.3378 0.031 Uiso 1 1 calc GR . . . . H9B H 0.8422 0.4621 0.3692 0.031 Uiso 1 1 calc GR . . . . H9C H 0.8176 0.4935 0.2736 0.031 Uiso 1 1 calc GR . . . . C10 C 0.6192(6) 0.3776(7) 0.4535(4) 0.0238(14) Uani 1 1 d . U . . . H10A H 0.5342 0.3870 0.4717 0.036 Uiso 1 1 calc GR . . . . H10B H 0.6642 0.3944 0.4933 0.036 Uiso 1 1 calc GR . . . . H10C H 0.6325 0.2945 0.4534 0.036 Uiso 1 1 calc GR . . . . C11 C 0.1546(5) 0.0779(5) 0.1592(4) 0.0127(12) Uani 1 1 d . U . . . H11 H 0.1279 0.1220 0.1971 0.015 Uiso 1 1 calc R . . . . C12 C 0.2556(5) 0.1188(5) 0.0969(4) 0.0098(11) Uani 1 1 d . U . . . C13 C 0.2938(5) 0.0534(6) 0.0427(4) 0.0126(12) Uani 1 1 d . U . . . H13 H 0.3626 0.0809 -0.0004 0.015 Uiso 1 1 calc R . . . . C14 C 0.2325(5) -0.0524(6) 0.0505(4) 0.0138(12) Uani 1 1 d . U . . . H14 H 0.2613 -0.0977 0.0138 0.017 Uiso 1 1 calc R . . . . C15 C 0.1290(5) -0.0929(5) 0.1116(4) 0.0124(12) Uani 1 1 d . U . . . C16 C 0.0918(5) -0.0276(6) 0.1667(4) 0.0152(12) Uani 1 1 d . U . . . H16 H 0.0231 -0.0548 0.2099 0.018 Uiso 1 1 calc R . . . . C17 C 0.0624(5) -0.2078(6) 0.1165(4) 0.0190(11) Uani 1 1 d D U . . . C18 C 0.0386(17) -0.1892(16) 0.0255(9) 0.018(2) Uani 0.5 1 d D U P A 1 H18A H -0.0185 -0.1251 0.0108 0.028 Uiso 0.5 1 calc GR . P A 1 H18B H 0.0058 -0.2648 0.0236 0.028 Uiso 0.5 1 calc GR . P A 1 H18C H 0.1134 -0.1659 -0.0157 0.028 Uiso 0.5 1 calc GR . P A 1 C18A C 0.0540(16) -0.2204(15) 0.0303(9) 0.021(3) Uani 0.5 1 d D U P A 2 H18D H 0.0281 -0.1442 -0.0069 0.031 Uiso 0.5 1 calc GR . P A 2 H18E H -0.0037 -0.2859 0.0387 0.031 Uiso 0.5 1 calc GR . P A 2 H18F H 0.1323 -0.2391 0.0036 0.031 Uiso 0.5 1 calc GR . P A 2 C19 C -0.0522(12) -0.2389(17) 0.1795(10) 0.022(2) Uani 0.5 1 d D U P A 1 H19A H -0.0369 -0.2478 0.2367 0.032 Uiso 0.5 1 calc GR . P A 1 H19B H -0.0866 -0.3151 0.1798 0.032 Uiso 0.5 1 calc GR . P A 1 H19C H -0.1081 -0.1740 0.1631 0.032 Uiso 0.5 1 calc GR . P A 1 C19A C -0.0705(12) -0.2082(13) 0.1628(10) 0.018(2) Uani 0.5 1 d D U P A 2 H19D H -0.0715 -0.2069 0.2209 0.026 Uiso 0.5 1 calc GR . P A 2 H19E H -0.1133 -0.2815 0.1656 0.026 Uiso 0.5 1 calc GR . P A 2 H19F H -0.1092 -0.1365 0.1307 0.026 Uiso 0.5 1 calc GR . P A 2 C20 C 0.1512(13) -0.3103(13) 0.1358(10) 0.022(2) Uani 0.5 1 d D U P A 1 H20A H 0.2226 -0.2892 0.0912 0.033 Uiso 0.5 1 calc GR . P A 1 H20B H 0.1141 -0.3858 0.1371 0.033 Uiso 0.5 1 calc GR . P A 1 H20C H 0.1734 -0.3210 0.1915 0.033 Uiso 0.5 1 calc GR . P A 1 C20A C 0.1174(14) -0.3196(12) 0.1737(10) 0.026(2) Uani 0.5 1 d D U P A 2 H20D H 0.1949 -0.3332 0.1431 0.039 Uiso 0.5 1 calc GR . P A 2 H20E H 0.0643 -0.3908 0.1878 0.039 Uiso 0.5 1 calc GR . P A 2 H20F H 0.1277 -0.3057 0.2265 0.039 Uiso 0.5 1 calc GR . P A 2 C21 C 0.3926(5) 0.3860(5) 0.1228(4) 0.0110(11) Uani 1 1 d . U . . . C22 C 0.3642(5) 0.4783(6) 0.0534(4) 0.0137(12) Uani 1 1 d . U . . . H22 H 0.3813 0.5603 0.0469 0.016 Uiso 1 1 calc R . . . . C23 C 0.3115(6) 0.4515(6) -0.0057(4) 0.0205(14) Uani 1 1 d . U . . . H23 H 0.2959 0.5137 -0.0551 0.025 Uiso 1 1 calc R . . . . C24 C 0.2816(6) 0.3319(6) 0.0081(4) 0.0183(13) Uani 1 1 d . U . . . H24 H 0.2438 0.3110 -0.0315 0.022 Uiso 1 1 calc R . . . . C25 C 0.3073(5) 0.2420(5) 0.0805(4) 0.0106(11) Uani 1 1 d . U . . . C31 C 0.6342(5) 0.0740(6) 0.2701(4) 0.0135(12) Uani 1 1 d . U . . . H31 H 0.6885 0.1366 0.2747 0.016 Uiso 1 1 calc R . . . . C32 C 0.5382(5) 0.0374(6) 0.3385(4) 0.0144(12) Uani 1 1 d . U . . . H32 H 0.5370 0.0799 0.3815 0.017 Uiso 1 1 calc R . . . . C33 C 0.4895(6) -0.0949(6) 0.3778(4) 0.0166(13) Uani 1 1 d . U . . . H33A H 0.5560 -0.1495 0.3727 0.020 Uiso 1 1 calc R . . . . H33B H 0.4583 -0.1118 0.4395 0.020 Uiso 1 1 calc R . . . . C34 C 0.3907(6) -0.1242(6) 0.3358(4) 0.0177(13) Uani 1 1 d . U . . . H34A H 0.3956 -0.2099 0.3383 0.021 Uiso 1 1 calc R . . . . H34B H 0.3126 -0.1151 0.3693 0.021 Uiso 1 1 calc R . . . . C35 C 0.3958(5) -0.0452(5) 0.2434(4) 0.0128(9) Uani 1 1 d . U . . . H35 H 0.3193 -0.0444 0.2220 0.015 Uiso 1 1 calc R . . . . C36 C 0.4956(5) -0.0234(5) 0.1807(4) 0.0131(10) Uani 1 1 d . U . . . H36 H 0.4790 -0.0116 0.1221 0.016 Uiso 1 1 calc R . . . . C37 C 0.6126(6) -0.0837(6) 0.1977(4) 0.0172(13) Uani 1 1 d . U . . . H37A H 0.6538 -0.0980 0.1450 0.021 Uiso 1 1 calc R . . . . H37B H 0.5947 -0.1636 0.2428 0.021 Uiso 1 1 calc R . . . . C38 C 0.6977(6) -0.0098(6) 0.2258(4) 0.0176(13) Uani 1 1 d . U . . . H38A H 0.7443 -0.0665 0.2651 0.021 Uiso 1 1 calc R . . . . H38B H 0.7544 0.0389 0.1748 0.021 Uiso 1 1 calc R . . . . C41 C 0.0726(5) 0.2848(5) 0.3755(4) 0.0130(12) Uani 1 1 d . U . . . H41 H 0.0485 0.2676 0.3260 0.016 Uiso 1 1 calc R . . . . C42 C -0.0161(5) 0.2532(5) 0.4488(4) 0.0114(11) Uani 1 1 d . U . . . H42 H -0.0919 0.2194 0.4419 0.014 Uiso 1 1 calc R . . . . C43 C -0.0315(6) 0.3229(6) 0.5118(4) 0.0212(14) Uani 1 1 d . . . . . H43A H -0.0125 0.4098 0.4796 0.025 Uiso 1 1 calc R . . . . H43B H -0.1160 0.3152 0.5402 0.025 Uiso 1 1 calc R . . . . C44 C 0.0458(6) 0.2808(7) 0.5800(5) 0.0267(16) Uani 1 1 d . . . . . H44A H 0.0720 0.3524 0.5924 0.032 Uiso 1 1 calc R . . . . H44B H -0.0033 0.2270 0.6332 0.032 Uiso 1 1 calc R . . . . C45 C 0.1546(5) 0.2144(6) 0.5568(4) 0.0145(12) Uani 1 1 d . U . . . H45 H 0.1870 0.1610 0.6073 0.017 Uiso 1 1 calc R . . . . C46 C 0.2411(5) 0.2590(6) 0.4818(4) 0.0147(12) Uani 1 1 d . . . . . H46 H 0.3234 0.2313 0.4885 0.018 Uiso 1 1 calc R . . . . C47 C 0.2363(7) 0.3855(6) 0.4171(5) 0.0250(15) Uani 1 1 d . . . . . H47A H 0.3184 0.4150 0.3878 0.030 Uiso 1 1 calc R . . . . H47B H 0.2037 0.4412 0.4483 0.030 Uiso 1 1 calc R . . . . C48 C 0.1601(6) 0.3905(6) 0.3490(5) 0.0271(16) Uani 1 1 d . . . . . H48A H 0.1159 0.4665 0.3372 0.033 Uiso 1 1 calc R . . . . H48B H 0.2135 0.3926 0.2952 0.033 Uiso 1 1 calc R . . . . Cl4 Cl -0.0965(2) 0.1978(2) 0.24636(17) 0.0505(6) Uani 1 1 d . . . . . Cl5 Cl -0.0259(3) 0.4292(4) 0.1143(2) 0.0903(11) Uani 1 1 d . . . . . C1S C -0.1343(11) 0.3202(10) 0.1593(7) 0.058(3) Uani 1 1 d . . . . . H1SA H -0.1521 0.2877 0.1151 0.069 Uiso 1 1 calc R . . . . H1SB H -0.2074 0.3566 0.1803 0.069 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Hg1 0.01008(13) 0.00690(13) 0.00670(13) -0.00077(9) -0.00460(9) 0.00045(9) Ir1 0.01037(13) 0.00381(13) 0.00551(12) -0.00135(9) -0.00696(9) 0.00361(9) Ir2 0.00824(12) 0.00672(13) 0.00575(12) -0.00069(9) -0.00605(9) 0.00043(9) Cl1 0.0136(6) 0.0106(6) 0.0093(6) -0.0018(5) -0.0037(5) 0.0050(5) Cl2 0.0127(6) 0.0133(6) 0.0121(6) 0.0008(5) -0.0097(5) 0.0034(5) Cl3 0.0116(6) 0.0105(6) 0.0084(6) -0.0040(5) -0.0057(5) -0.0004(5) N1 0.0097(15) 0.0070(16) 0.0070(15) -0.0012(12) -0.0041(12) 0.0018(12) C1 0.0081(17) 0.0055(17) 0.0096(17) -0.0021(13) -0.0022(13) 0.0025(13) C2 0.009(2) 0.008(2) 0.010(2) -0.0017(17) -0.0060(17) -0.0009(17) C3 0.015(2) 0.013(2) 0.014(2) -0.0025(18) -0.0061(18) 0.0021(18) C4 0.015(2) 0.011(2) 0.015(2) -0.0042(18) -0.0057(18) 0.0007(18) C5 0.011(2) 0.010(2) 0.011(2) -0.0040(17) -0.0033(17) 0.0010(17) C6 0.009(2) 0.007(2) 0.008(2) -0.0025(17) -0.0064(17) 0.0016(17) C7 0.013(2) 0.011(2) 0.011(2) -0.0035(17) -0.0083(18) 0.0021(17) C8 0.022(2) 0.020(2) 0.020(2) -0.0093(16) -0.0085(16) 0.0012(16) C9 0.020(2) 0.022(2) 0.023(2) -0.0082(16) -0.0077(16) 0.0016(16) C10 0.027(2) 0.024(2) 0.021(2) -0.0075(16) -0.0064(16) -0.0030(16) C11 0.016(2) 0.013(2) 0.013(2) -0.0070(18) -0.0063(18) 0.0004(18) C12 0.011(2) 0.010(2) 0.010(2) -0.0018(17) -0.0078(17) 0.0009(17) C13 0.013(2) 0.014(2) 0.012(2) -0.0050(18) -0.0042(18) -0.0001(18) C14 0.015(2) 0.016(2) 0.012(2) -0.0065(18) -0.0029(18) 0.0020(18) C15 0.012(2) 0.013(2) 0.012(2) -0.0028(18) -0.0050(18) 0.0019(18) C16 0.016(2) 0.016(2) 0.014(2) -0.0049(18) -0.0052(18) -0.0009(19) C17 0.0206(17) 0.0177(19) 0.0208(17) -0.0077(13) -0.0061(13) -0.0024(14) C18 0.019(3) 0.018(3) 0.0200(19) -0.0076(15) -0.0046(14) -0.0002(18) C18A 0.022(5) 0.019(7) 0.022(2) -0.008(3) -0.005(2) -0.006(4) C19 0.022(2) 0.021(3) 0.021(2) -0.0064(16) -0.0046(14) -0.0007(16) C19A 0.023(2) 0.007(6) 0.021(4) -0.002(3) -0.004(2) -0.004(2) C20 0.023(2) 0.022(2) 0.022(2) -0.0065(16) -0.0045(15) 0.0011(17) C20A 0.032(4) 0.022(4) 0.026(3) -0.009(3) -0.011(3) 0.004(3) C21 0.011(2) 0.011(2) 0.011(2) -0.0031(18) -0.0036(17) 0.0018(17) C22 0.015(2) 0.011(2) 0.015(2) -0.0013(18) -0.0078(19) -0.0003(18) C23 0.023(2) 0.019(2) 0.018(2) 0.0010(19) -0.012(2) 0.000(2) C24 0.020(2) 0.021(2) 0.016(2) -0.0042(19) -0.0129(19) -0.0026(19) C25 0.010(2) 0.012(2) 0.010(2) -0.0024(18) -0.0063(17) 0.0019(17) C31 0.0140(18) 0.0136(19) 0.0137(19) -0.0042(15) -0.0054(15) 0.0057(15) C32 0.0166(19) 0.0132(19) 0.0148(19) -0.0044(15) -0.0073(15) 0.0041(15) C33 0.023(2) 0.012(2) 0.015(2) -0.0031(18) -0.0071(19) 0.0040(19) C34 0.023(2) 0.013(2) 0.017(2) -0.0024(19) -0.0071(19) -0.0001(19) C35 0.0188(17) 0.0091(15) 0.0123(17) -0.0037(12) -0.0069(14) 0.0023(12) C36 0.0194(17) 0.0087(15) 0.0131(17) -0.0046(12) -0.0059(14) 0.0034(12) C37 0.023(2) 0.015(2) 0.016(2) -0.0072(19) -0.0084(19) 0.0076(19) C38 0.020(2) 0.016(2) 0.019(2) -0.0066(19) -0.0085(19) 0.0102(19) C41 0.014(2) 0.013(2) 0.011(2) -0.0014(18) -0.0065(18) 0.0048(18) C42 0.012(2) 0.008(2) 0.015(2) -0.0026(18) -0.0065(18) 0.0032(17) C43 0.028(4) 0.018(3) 0.025(4) -0.014(3) -0.010(3) 0.011(3) C44 0.023(3) 0.039(4) 0.029(4) -0.025(3) -0.006(3) 0.004(3) C45 0.019(2) 0.018(2) 0.012(2) -0.0093(18) -0.0085(18) -0.0014(19) C46 0.015(3) 0.012(3) 0.019(3) -0.005(2) -0.007(2) -0.006(2) C47 0.035(4) 0.018(3) 0.025(4) -0.008(3) -0.008(3) -0.008(3) C48 0.024(3) 0.014(3) 0.036(4) 0.005(3) -0.011(3) -0.001(3) Cl4 0.0386(11) 0.0517(14) 0.0686(16) -0.0261(12) -0.0171(11) 0.0060(10) Cl5 0.094(2) 0.092(3) 0.074(2) -0.0155(18) -0.0015(18) -0.046(2) C1S 0.070(7) 0.061(7) 0.047(6) -0.020(5) -0.022(5) 0.008(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 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' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 '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 Ir1 Hg1 Ir2 176.587(11) . . ? Cl1 Ir1 Hg1 160.12(3) . . ? N1 Ir1 Hg1 84.78(12) . . ? N1 Ir1 Cl1 78.75(13) . . ? N1 Ir1 C32 160.6(2) . . ? N1 Ir1 C35 102.65(19) . . ? N1 Ir1 C36 105.16(19) . . ? C1 Ir1 Hg1 79.14(15) . . ? C1 Ir1 Cl1 86.91(16) . . ? C1 Ir1 N1 79.4(2) . . ? C1 Ir1 C31 91.7(2) . . ? C1 Ir1 C32 94.0(2) . . ? C1 Ir1 C35 159.8(2) . . ? C1 Ir1 C36 164.9(2) . . ? C31 Ir1 Hg1 112.27(16) . . ? C31 Ir1 Cl1 81.99(16) . . ? C31 Ir1 N1 159.2(2) . . ? C31 Ir1 C32 37.4(2) . . ? C31 Ir1 C35 92.2(2) . . ? C31 Ir1 C36 79.0(2) . . ? C32 Ir1 Hg1 76.07(16) . . ? C32 Ir1 Cl1 119.36(16) . . ? C32 Ir1 C35 77.4(2) . . ? C32 Ir1 C36 85.9(2) . . ? C35 Ir1 Hg1 81.03(15) . . ? C35 Ir1 Cl1 113.27(15) . . ? C36 Ir1 Hg1 115.31(15) . . ? C36 Ir1 Cl1 80.07(16) . . ? C36 Ir1 C35 34.3(2) . . ? Hg1 Ir2 Cl3 151.75(3) . 2_556 ? Cl2 Ir2 Hg1 76.14(3) . . ? Cl2 Ir2 Cl3 91.66(5) . . ? Cl2 Ir2 Cl3 85.44(4) . 2_556 ? Cl3 Ir2 Hg1 78.67(3) . . ? Cl3 Ir2 Cl3 80.68(4) . 2_556 ? C41 Ir2 Hg1 80.39(16) . . ? C41 Ir2 Cl2 155.93(16) . . ? C41 Ir2 Cl3 118.34(16) . 2_556 ? C41 Ir2 Cl3 88.87(17) . . ? C42 Ir2 Hg1 118.02(16) . . ? C42 Ir2 Cl2 165.74(16) . . ? C42 Ir2 Cl3 92.91(16) . . ? C42 Ir2 Cl3 81.99(16) . 2_556 ? C42 Ir2 C41 37.8(2) . . ? C45 Ir2 Hg1 116.39(17) . . ? C45 Ir2 Cl2 89.64(17) . . ? C45 Ir2 Cl3 84.23(17) . 2_556 ? C45 Ir2 Cl3 164.70(17) . . ? C45 Ir2 C41 96.1(2) . . ? C45 Ir2 C42 82.4(2) . . ? C45 Ir2 C46 38.5(2) . . ? C46 Ir2 Hg1 79.12(17) . . ? C46 Ir2 Cl2 89.64(17) . . ? C46 Ir2 Cl3 122.55(17) . 2_556 ? C46 Ir2 Cl3 156.75(17) . . ? C46 Ir2 C41 80.7(2) . . ? C46 Ir2 C42 91.5(2) . . ? Ir2 Cl3 Ir2 99.32(4) . 2_556 ? C21 N1 Ir1 111.4(4) . . ? C25 N1 Ir1 128.7(4) . . ? C25 N1 C21 117.1(5) . . ? C2 C1 Ir1 114.3(4) . . ? C6 C1 Ir1 128.9(4) . . ? C6 C1 C2 116.7(5) . . ? C1 C2 C21 116.5(5) . . ? C3 C2 C1 121.0(5) . . ? C3 C2 C21 122.5(5) . . ? C2 C3 C4 120.8(6) . . ? C3 C4 C5 120.3(6) . . ? C4 C5 C7 121.9(5) . . ? C6 C5 C4 118.4(5) . . ? C6 C5 C7 119.6(5) . . ? C5 C6 C1 122.7(5) . . ? C5 C7 C9 108.4(5) . . ? C8 C7 C5 112.3(5) . . ? C8 C7 C9 107.5(5) . . ? C10 C7 C5 110.8(5) . . ? C10 C7 C8 109.1(5) . . ? C10 C7 C9 108.8(5) . . ? C12 C11 C16 120.6(6) . . ? C11 C12 C25 119.0(5) . . ? C13 C12 C11 119.0(5) . . ? C13 C12 C25 121.2(5) . . ? C12 C13 C14 120.6(6) . . ? C13 C14 C15 120.9(6) . . ? C14 C15 C17 119.2(5) . . ? C16 C15 C14 118.2(6) . . ? C16 C15 C17 122.5(5) . . ? C15 C16 C11 120.6(6) . . ? C15 C17 C18 106.5(9) . . ? C15 C17 C19A 109.5(7) . . ? C15 C17 C20 106.0(7) . . ? C15 C17 C20A 109.4(7) . . ? C18A C17 C15 114.9(8) . . ? C18A C17 C19A 105.3(10) . . ? C18A C17 C20A 111.6(9) . . ? C19 C17 C15 115.3(9) . . ? C19 C17 C18 109.9(10) . . ? C19 C17 C20 111.8(10) . . ? C20 C17 C18 106.8(9) . . ? C20A C17 C19A 105.7(9) . . ? N1 C21 C2 115.8(5) . . ? N1 C21 C22 122.2(5) . . ? C22 C21 C2 122.0(5) . . ? C23 C22 C21 120.2(6) . . ? C22 C23 C24 118.5(6) . . ? C23 C24 C25 119.6(6) . . ? N1 C25 C12 122.0(5) . . ? N1 C25 C24 122.2(5) . . ? C24 C25 C12 115.6(5) . . ? C32 C31 Ir1 73.1(3) . . ? C32 C31 C38 124.1(6) . . ? C38 C31 Ir1 113.3(4) . . ? C31 C32 Ir1 69.5(3) . . ? C31 C32 C33 122.4(6) . . ? C33 C32 Ir1 116.5(4) . . ? C34 C33 C32 113.9(5) . . ? C35 C34 C33 114.2(5) . . ? C34 C35 Ir1 110.3(4) . . ? C36 C35 Ir1 71.3(3) . . ? C36 C35 C34 124.9(5) . . ? C35 C36 Ir1 74.4(4) . . ? C35 C36 C37 121.9(5) . . ? C37 C36 Ir1 111.1(4) . . ? C36 C37 C38 114.3(5) . . ? C31 C38 C37 113.4(5) . . ? C42 C41 Ir2 71.0(3) . . ? C42 C41 C48 124.9(6) . . ? C48 C41 Ir2 113.5(4) . . ? C41 C42 Ir2 71.3(3) . . ? C41 C42 C43 122.3(6) . . ? C43 C42 Ir2 111.8(4) . . ? C44 C43 C42 114.1(5) . . ? C45 C44 C43 114.8(6) . . ? C44 C45 Ir2 110.6(4) . . ? C46 C45 Ir2 71.9(3) . . ? C46 C45 C44 124.9(6) . . ? C45 C46 Ir2 69.6(3) . . ? C45 C46 C47 122.2(6) . . ? C47 C46 Ir2 114.0(4) . . ? C46 C47 C48 113.8(5) . . ? C41 C48 C47 113.3(6) . . ? Cl5 C1S Cl4 113.5(6) . . ? 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 Hg1 Ir1 2.5829(3) . ? Hg1 Ir2 2.6314(3) . ? Ir1 Cl1 2.4694(13) . ? Ir1 N1 2.182(4) . ? Ir1 C1 2.047(6) . ? Ir1 C31 2.161(6) . ? Ir1 C32 2.207(6) . ? Ir1 C35 2.349(6) . ? Ir1 C36 2.310(6) . ? Ir2 Cl2 2.3950(13) . ? Ir2 Cl3 2.4126(12) . ? Ir2 Cl3 2.6839(13) 2_556 ? Ir2 C41 2.162(6) . ? Ir2 C42 2.159(5) . ? Ir2 C45 2.127(6) . ? Ir2 C46 2.156(6) . ? Cl3 Ir2 2.6839(13) 2_556 ? N1 C21 1.365(8) . ? N1 C25 1.357(7) . ? C1 C2 1.415(8) . ? C1 C6 1.411(8) . ? C2 C3 1.382(8) . ? C2 C21 1.466(8) . ? C3 C4 1.388(8) . ? C4 C5 1.397(8) . ? C5 C6 1.394(8) . ? C5 C7 1.538(8) . ? C7 C8 1.528(8) . ? C7 C9 1.543(8) . ? C7 C10 1.522(9) . ? C11 C12 1.387(8) . ? C11 C16 1.400(9) . ? C12 C13 1.380(8) . ? C12 C25 1.491(8) . ? C13 C14 1.393(9) . ? C14 C15 1.398(8) . ? C15 C16 1.390(9) . ? C15 C17 1.530(9) . ? C17 C18 1.545(13) . ? C17 C18A 1.523(13) . ? C17 C19 1.499(13) . ? C17 C19A 1.577(13) . ? C17 C20 1.541(12) . ? C17 C20A 1.542(12) . ? C21 C22 1.387(8) . ? C22 C23 1.367(9) . ? C23 C24 1.381(9) . ? C24 C25 1.395(8) . ? C31 C32 1.400(9) . ? C31 C38 1.514(8) . ? C32 C33 1.543(9) . ? C33 C34 1.532(9) . ? C34 C35 1.517(8) . ? C35 C36 1.374(9) . ? C36 C37 1.524(8) . ? C37 C38 1.544(9) . ? C41 C42 1.399(8) . ? C41 C48 1.505(9) . ? C42 C43 1.520(8) . ? C43 C44 1.519(10) . ? C44 C45 1.510(9) . ? C45 C46 1.411(9) . ? C46 C47 1.530(9) . ? C47 C48 1.541(10) . ? Cl4 C1S 1.788(11) . ? Cl5 C1S 1.685(12) . ? 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 Ir1 N1 C21 C2 -17.7(6) . . . . ? Ir1 N1 C21 C22 159.8(5) . . . . ? Ir1 N1 C25 C12 32.0(8) . . . . ? Ir1 N1 C25 C24 -153.6(5) . . . . ? Ir1 C1 C2 C3 -178.5(4) . . . . ? Ir1 C1 C2 C21 0.6(6) . . . . ? Ir1 C1 C6 C5 177.5(4) . . . . ? Ir1 C31 C32 C33 109.0(5) . . . . ? Ir1 C31 C38 C37 -34.0(7) . . . . ? Ir1 C32 C33 C34 -8.6(7) . . . . ? Ir1 C35 C36 C37 105.4(6) . . . . ? Ir1 C36 C37 C38 -7.5(7) . . . . ? Ir2 C41 C42 C43 104.5(5) . . . . ? Ir2 C41 C48 C47 -24.3(8) . . . . ? Ir2 C42 C43 C44 -5.2(7) . . . . ? Ir2 C45 C46 C47 106.3(6) . . . . ? Ir2 C46 C47 C48 -6.8(8) . . . . ? N1 C21 C22 C23 -1.6(9) . . . . ? C1 C2 C3 C4 0.9(9) . . . . ? C1 C2 C21 N1 12.1(7) . . . . ? C1 C2 C21 C22 -165.3(5) . . . . ? C2 C1 C6 C5 0.8(8) . . . . ? C2 C3 C4 C5 -0.1(9) . . . . ? C2 C21 C22 C23 175.6(6) . . . . ? C3 C2 C21 N1 -168.9(5) . . . . ? C3 C2 C21 C22 13.7(9) . . . . ? C3 C4 C5 C6 -0.4(9) . . . . ? C3 C4 C5 C7 178.3(5) . . . . ? C4 C5 C6 C1 0.0(9) . . . . ? C4 C5 C7 C8 8.2(8) . . . . ? C4 C5 C7 C9 -110.3(6) . . . . ? C4 C5 C7 C10 130.4(6) . . . . ? C6 C1 C2 C3 -1.2(8) . . . . ? C6 C1 C2 C21 177.8(5) . . . . ? C6 C5 C7 C8 -173.1(5) . . . . ? C6 C5 C7 C9 68.3(7) . . . . ? C6 C5 C7 C10 -50.9(7) . . . . ? C7 C5 C6 C1 -178.7(5) . . . . ? C11 C12 C13 C14 -0.3(9) . . . . ? C11 C12 C25 N1 72.9(7) . . . . ? C11 C12 C25 C24 -101.9(7) . . . . ? C12 C11 C16 C15 -0.4(9) . . . . ? C12 C13 C14 C15 2.0(9) . . . . ? C13 C12 C25 N1 -117.8(6) . . . . ? C13 C12 C25 C24 67.5(8) . . . . ? C13 C14 C15 C16 -2.7(9) . . . . ? C13 C14 C15 C17 178.4(5) . . . . ? C14 C15 C16 C11 1.9(9) . . . . ? C14 C15 C17 C18 -53.5(9) . . . . ? C14 C15 C17 C18A -40.6(10) . . . . ? C14 C15 C17 C19 -175.6(8) . . . . ? C14 C15 C17 C19A -158.9(8) . . . . ? C14 C15 C17 C20 60.0(9) . . . . ? C14 C15 C17 C20A 85.8(9) . . . . ? C16 C11 C12 C13 -0.4(9) . . . . ? C16 C11 C12 C25 169.1(5) . . . . ? C16 C15 C17 C18 127.7(8) . . . . ? C16 C15 C17 C18A 140.5(9) . . . . ? C16 C15 C17 C19 5.5(10) . . . . ? C16 C15 C17 C19A 22.3(9) . . . . ? C16 C15 C17 C20 -118.8(8) . . . . ? C16 C15 C17 C20A -93.1(9) . . . . ? C17 C15 C16 C11 -179.2(5) . . . . ? C21 N1 C25 C12 -168.8(5) . . . . ? C21 N1 C25 C24 5.6(8) . . . . ? C21 C2 C3 C4 -178.0(6) . . . . ? C21 C22 C23 C24 3.6(10) . . . . ? C22 C23 C24 C25 -1.0(10) . . . . ? C23 C24 C25 N1 -3.7(10) . . . . ? C23 C24 C25 C12 171.0(6) . . . . ? C25 N1 C21 C2 179.6(5) . . . . ? C25 N1 C21 C22 -3.0(8) . . . . ? C25 C12 C13 C14 -169.7(5) . . . . ? C31 C32 C33 C34 -90.1(7) . . . . ? C32 C31 C38 C37 50.8(8) . . . . ? C32 C33 C34 C35 26.7(8) . . . . ? C33 C34 C35 Ir1 -30.8(6) . . . . ? C33 C34 C35 C36 50.1(8) . . . . ? C34 C35 C36 Ir1 -102.2(6) . . . . ? C34 C35 C36 C37 3.2(9) . . . . ? C35 C36 C37 C38 -91.8(7) . . . . ? C36 C37 C38 C31 26.8(8) . . . . ? C38 C31 C32 Ir1 -107.1(6) . . . . ? C38 C31 C32 C33 1.9(9) . . . . ? C41 C42 C43 C44 -86.2(8) . . . . ? C42 C41 C48 C47 58.2(9) . . . . ? C42 C43 C44 C45 22.2(9) . . . . ? C43 C44 C45 Ir2 -28.1(8) . . . . ? C43 C44 C45 C46 53.7(9) . . . . ? C44 C45 C46 Ir2 -102.9(6) . . . . ? C44 C45 C46 C47 3.4(9) . . . . ? C45 C46 C47 C48 -87.0(8) . . . . ? C46 C47 C48 C41 20.2(9) . . . . ? C48 C41 C42 Ir2 -105.9(6) . . . . ? C48 C41 C42 C43 -1.4(9) . . . . ?