#------------------------------------------------------------------------------ #$Date: 2021-10-05 02:02:41 +0300 (Tue, 05 Oct 2021) $ #$Revision: 269552 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708508.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_7708508 loop_ _publ_author_name 'Golding, Taryn' 'Mbaba, Mziyanda' 'Smith, Gregory' _publ_section_title ; Modular synthesis of antimalarial quinoline-based PGM metallarectangles ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT02842A _journal_year 2021 _chemical_formula_sum 'C39 H44 Cl20 Ir2 N2' _chemical_formula_weight 1634.16 _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 direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-06-14 deposited with the CCDC. 2021-10-04 downloaded from the CCDC. ; _cell_angle_alpha 69.543(3) _cell_angle_beta 81.622(3) _cell_angle_gamma 76.793(4) _cell_formula_units_Z 2 _cell_length_a 11.606(2) _cell_length_b 16.230(3) _cell_length_c 16.353(3) _cell_measurement_reflns_used 3458 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 23.85 _cell_measurement_theta_min 2.466 _cell_volume 2802.4(9) _computing_cell_refinement 'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)' _computing_data_collection 'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)' _computing_data_reduction 'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)' _computing_molecular_graphics 'X-Seed (Barbour, 2001' _computing_publication_material 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Bruker Kappa Duo Apex II Diffractometer' _diffrn_measurement_method '0.5\% \f scans and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1018 _diffrn_reflns_av_unetI/netI 0.1148 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 48059 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.289 _diffrn_reflns_theta_min 1.563 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 5.729 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.725 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 2001)' _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.937 _exptl_crystal_density_meas ? _exptl_crystal_description block _exptl_crystal_F_000 1572 _exptl_crystal_size_max 0.110 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.060 _exptl_transmission_factor_max 1.000 _exptl_transmission_factor_min 0.725 _refine_diff_density_max 2.166 _refine_diff_density_min -1.748 _refine_diff_density_rms 0.228 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.987 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 683 _refine_ls_number_reflns 13844 _refine_ls_number_restraints 176 _refine_ls_restrained_S_all 0.982 _refine_ls_R_factor_all 0.0954 _refine_ls_R_factor_gt 0.0548 _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^)+(0.0458P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1106 _refine_ls_wR_factor_ref 0.1271 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9029 _reflns_number_total 13844 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02842a2.cif _cod_data_source_block TG35 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_crystal_density_meas' value 'not measured' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_cell_volume 2802.5(8) _cod_database_code 7708508 _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_min 0.571 _shelx_estimated_absorpt_t_max 0.725 _shelx_res_file ; TITL p1bar in P-1 C:\STRUCT~2\Chem\TG35\P1BAR.res created by SHELXL-2018/3 at 15:07:32 on 31-Jul-2019 CELL 0.71073 11.6063 16.2300 16.3533 69.543 81.622 76.793 ZERR 2.0000 0.0020 0.0026 0.0031 0.003 0.003 0.004 LATT 1 SFAC C H N CL IR UNIT 78 88 4 40 4 DELU 0.01 C31 C32 C33 C34 C35 C36 C37 C38 C39 C40 SIMU 0.01 C31 C32 C33 C34 C35 C36 C37 C38 C39 C40 DELU 0.01 C41 C42 C43 C44 C45 C46 C47 C48 C49 C50 SIMU 0.01 C41 C42 C43 C44 C45 C46 C47 C48 C49 C50 SIMU IR2A IR2B DELU IR2A IR2B CONF BOND $H OMIT -1 -1 1 OMIT 0 0 1 OMIT 0 1 0 OMIT 1 2 1 ACTA FMAP 2 1 53 GRID PLAN 10 0 0 MERG 2 SIZE 0.06 0.08 0.11 TEMP -173 L.S. 20 WGHT 0.045800 FVAR 0.06988 0.60629 IR1 5 0.768163 0.781628 0.494897 11.00000 0.02181 0.01270 = 0.01899 -0.00412 -0.00556 -0.00347 CL1 4 0.627998 0.841004 0.593186 11.00000 0.03409 0.02025 = 0.02237 -0.00757 -0.00086 -0.00244 CL2 4 0.631682 0.687210 0.500270 11.00000 0.02740 0.01941 = 0.03057 -0.00504 -0.00893 -0.00810 CL3 4 0.103415 1.306808 0.036482 11.00000 0.03570 0.02472 = 0.03081 -0.00860 -0.01174 0.00103 CL4 4 0.216915 1.214743 -0.116888 11.00000 0.02773 0.02049 = 0.03406 -0.01081 -0.01023 -0.00346 CL5 4 0.652468 1.118351 -0.205791 11.00000 0.02895 0.08238 = 0.02201 -0.02112 -0.00090 -0.01293 CL6 4 0.352806 0.944418 0.422290 11.00000 0.03857 0.02880 = 0.03878 -0.00406 0.00093 -0.00832 CL7 4 0.235479 0.806714 0.423090 11.00000 0.06215 0.07048 = 0.04905 -0.02974 -0.00228 -0.03405 CL8 4 0.274546 0.823588 0.585868 11.00000 0.05648 0.06028 = 0.02164 -0.00531 -0.00324 -0.01634 CL9 4 0.409930 0.699383 0.792131 11.00000 0.05067 0.04909 = 0.03031 -0.01559 -0.00540 0.00367 CL10 4 0.426822 0.589965 0.683216 11.00000 0.09438 0.05332 = 0.04993 -0.02180 0.01385 -0.04861 CL11 4 0.633429 0.588221 0.762878 11.00000 0.06176 0.06859 = 0.04725 -0.00040 -0.00699 0.02287 CL12 4 0.437628 0.608263 0.450255 11.00000 0.04298 0.06369 = 0.08281 -0.02611 -0.02001 -0.01471 CL13 4 0.262021 0.614432 0.341488 11.00000 0.09607 0.06138 = 0.05260 -0.00548 -0.03926 -0.03074 CL14 4 0.212391 0.562940 0.527388 11.00000 0.08878 0.06976 = 0.06812 -0.02884 0.03087 -0.04611 CL15 4 0.123196 1.063446 0.239146 11.00000 0.05302 0.04289 = 0.06613 -0.01074 -0.01901 -0.00903 CL16 4 -0.009531 1.033820 0.119413 11.00000 0.05134 0.04959 = 0.05025 -0.02045 0.00026 -0.01235 CL17 4 -0.127594 1.135729 0.231261 11.00000 0.05237 0.06969 = 0.04083 -0.01704 0.00779 0.00652 CL18 4 0.139018 0.608937 0.157169 11.00000 0.06015 0.04852 = 0.05854 -0.00283 -0.02741 -0.00535 CL19 4 0.114240 0.793383 0.143201 11.00000 0.05470 0.06428 = 0.06244 -0.03130 -0.00749 -0.02130 CL20 4 0.187227 0.738937 -0.009861 11.00000 0.03490 0.09348 = 0.03143 -0.01119 -0.00588 0.01306 N1 3 0.673613 0.880000 0.391508 11.00000 0.02346 0.01991 = 0.02017 -0.01002 -0.00106 -0.00012 N2 3 0.375768 1.206545 0.033008 11.00000 0.02269 0.01350 = 0.02025 -0.00212 -0.01028 0.00057 C1 1 0.647679 0.966341 0.386329 11.00000 0.01931 0.01933 = 0.02247 -0.01248 0.00211 -0.00229 AFIX 43 H1 2 0.662723 0.982357 0.433818 11.00000 -1.20000 AFIX 0 C2 1 0.599145 1.033311 0.312962 11.00000 0.02856 0.01176 = 0.01991 0.00368 -0.00872 -0.00745 AFIX 43 H2 2 0.582949 1.094129 0.310675 11.00000 -1.20000 AFIX 0 C3 1 0.574372 1.011771 0.243363 11.00000 0.02290 0.02019 = 0.02212 -0.01096 -0.00194 -0.00150 C4 1 0.605895 0.920783 0.249104 11.00000 0.02914 0.02077 = 0.02722 -0.00831 -0.01933 -0.00166 AFIX 43 H4 2 0.594772 0.902861 0.201825 11.00000 -1.20000 AFIX 0 C5 1 0.653681 0.857135 0.325004 11.00000 0.03295 0.01069 = 0.02057 -0.00358 -0.01280 0.00348 AFIX 43 H5 2 0.672449 0.795750 0.329154 11.00000 -1.20000 AFIX 0 C6 1 0.512272 1.080338 0.169684 11.00000 0.01975 0.02053 = 0.01819 0.00182 -0.00778 -0.00703 C7 1 0.414653 1.140304 0.185408 11.00000 0.03059 0.01499 = 0.02299 0.00069 -0.00588 -0.00111 AFIX 43 H7 2 0.390941 1.139778 0.243668 11.00000 -1.20000 AFIX 0 C8 1 0.349215 1.202664 0.116001 11.00000 0.02139 0.02142 = 0.02124 -0.00794 -0.00316 -0.00442 AFIX 43 H8 2 0.282966 1.243898 0.129140 11.00000 -1.20000 AFIX 0 C9 1 0.472799 1.149208 0.013774 11.00000 0.02176 0.02435 = 0.02940 -0.00930 -0.00331 -0.00949 C10 1 0.505671 1.154859 -0.074584 11.00000 0.02410 0.02800 = 0.01602 0.00153 -0.00575 -0.01083 AFIX 43 H10 2 0.456099 1.194317 -0.119286 11.00000 -1.20000 AFIX 0 C11 1 0.609108 1.103341 -0.095598 11.00000 0.03336 0.04198 = 0.02029 -0.00855 0.00362 -0.01907 C12 1 0.682960 1.041194 -0.032006 11.00000 0.01892 0.03463 = 0.03004 -0.01265 -0.00101 0.00385 AFIX 43 H12 2 0.753209 1.005496 -0.048500 11.00000 -1.20000 AFIX 0 C13 1 0.652615 1.032783 0.053465 11.00000 0.02499 0.02684 = 0.02076 -0.00520 0.00089 -0.00663 AFIX 43 H13 2 0.702582 0.991084 0.096842 11.00000 -1.20000 AFIX 0 C14 1 0.546834 1.085539 0.079365 11.00000 0.02055 0.02027 = 0.02531 -0.00604 -0.00425 -0.00858 C15 1 0.332930 0.833736 0.478166 11.00000 0.02473 0.03262 = 0.02549 -0.00894 -0.00463 -0.00688 AFIX 13 H15 2 0.411239 0.791954 0.479568 11.00000 -1.20000 AFIX 0 C16 1 0.501177 0.655075 0.716029 11.00000 0.04388 0.02764 = 0.03495 -0.00174 -0.01009 -0.01183 AFIX 13 H16 2 0.521489 0.705516 0.663573 11.00000 -1.20000 AFIX 0 C17 1 0.322893 0.557522 0.443301 11.00000 0.04060 0.03928 = 0.03416 -0.01878 -0.00855 -0.00511 AFIX 13 H17 2 0.355358 0.493432 0.448445 11.00000 -1.20000 AFIX 0 C18 1 0.005076 1.109722 0.171675 11.00000 0.03227 0.03525 = 0.03289 -0.00596 -0.00146 0.00479 AFIX 13 H18 2 0.022265 1.166083 0.125757 11.00000 -1.20000 AFIX 0 C19 1 0.098431 0.720692 0.089200 11.00000 0.03429 0.04364 = 0.03907 -0.01165 -0.01516 -0.00522 AFIX 13 H19 2 0.013489 0.731987 0.076409 11.00000 -1.20000 AFIX 0 C21 1 0.927338 0.821890 0.503184 11.00000 0.01924 0.01333 = 0.02821 -0.00215 -0.00680 -0.00633 C22 1 0.937318 0.800881 0.425232 11.00000 0.01942 0.01421 = 0.03040 -0.00762 -0.00085 0.00124 C23 1 0.924514 0.709467 0.445420 11.00000 0.01873 0.01887 = 0.03212 -0.00987 -0.01141 0.00754 C24 1 0.914422 0.672455 0.540239 11.00000 0.02484 0.02089 = 0.03239 -0.00961 -0.00724 -0.00174 C25 1 0.916692 0.739663 0.576622 11.00000 0.01892 0.02311 = 0.02447 -0.00375 -0.01108 0.00117 C26 1 0.939119 0.909173 0.511663 11.00000 0.03168 0.02858 = 0.05437 -0.01790 -0.00856 -0.00848 AFIX 137 H26A 2 1.021924 0.906841 0.519859 11.00000 -1.50000 H26B 2 0.888448 0.918862 0.562195 11.00000 -1.50000 H26C 2 0.914637 0.958516 0.458445 11.00000 -1.50000 AFIX 0 C27 1 0.950646 0.865251 0.332645 11.00000 0.02754 0.03252 = 0.04036 -0.00030 0.00237 -0.00946 AFIX 137 H27A 2 0.901005 0.854614 0.295139 11.00000 -1.50000 H27B 2 1.033840 0.855621 0.310087 11.00000 -1.50000 H27C 2 0.925690 0.927045 0.332982 11.00000 -1.50000 AFIX 0 C28 1 0.927736 0.659819 0.383034 11.00000 0.05101 0.03189 = 0.04075 -0.02302 0.00810 -0.01494 AFIX 137 H28A 2 0.902957 0.702464 0.326303 11.00000 -1.50000 H28B 2 0.873717 0.617226 0.406323 11.00000 -1.50000 H28C 2 1.008642 0.627265 0.375639 11.00000 -1.50000 AFIX 0 C29 1 0.904380 0.577215 0.592351 11.00000 0.03095 0.02217 = 0.05803 -0.00275 -0.00830 -0.00391 AFIX 137 H29A 2 0.982086 0.543131 0.612638 11.00000 -1.50000 H29B 2 0.877292 0.550113 0.555454 11.00000 -1.50000 H29C 2 0.847219 0.576339 0.642918 11.00000 -1.50000 AFIX 0 C30 1 0.910938 0.730613 0.670908 11.00000 0.04623 0.04181 = 0.03440 -0.00666 -0.01398 -0.01563 AFIX 137 H30A 2 0.882635 0.675568 0.706591 11.00000 -1.50000 H30B 2 0.856242 0.782346 0.681202 11.00000 -1.50000 H30C 2 0.990153 0.727973 0.686952 11.00000 -1.50000 AFIX 0 PART 1 C31 1 0.325373 1.438866 -0.061382 21.00000 0.05724 0.02079 = 0.03666 -0.00550 -0.01699 -0.01553 C32 1 0.219533 1.468226 -0.103066 21.00000 0.05180 0.01978 = 0.03501 -0.00079 -0.00951 -0.01073 C33 1 0.239807 1.438004 -0.178092 21.00000 0.05091 0.01717 = 0.02662 0.00444 -0.01116 -0.01183 C34 1 0.354754 1.389627 -0.186184 21.00000 0.04554 0.02023 = 0.03123 -0.00082 -0.00472 -0.01774 C35 1 0.414303 1.391661 -0.114356 21.00000 0.04652 0.01938 = 0.04121 -0.00447 -0.01568 -0.01297 C36 1 0.356092 1.454746 0.016767 21.00000 0.09859 0.03666 = 0.05263 -0.02103 -0.03079 -0.01714 AFIX 137 H36A 2 0.388983 1.509533 -0.002198 21.00000 -1.50000 H36B 2 0.414965 1.403802 0.048061 21.00000 -1.50000 H36C 2 0.284480 1.461321 0.055705 21.00000 -1.50000 AFIX 0 C37 1 0.112815 1.520193 -0.073858 21.00000 0.06555 0.02435 = 0.06682 -0.01330 0.00535 0.00032 AFIX 137 H37A 2 0.111654 1.507356 -0.010597 21.00000 -1.50000 H37B 2 0.042922 1.504141 -0.087129 21.00000 -1.50000 H37C 2 0.111793 1.584180 -0.104123 21.00000 -1.50000 AFIX 0 C38 1 0.140499 1.459621 -0.235995 21.00000 0.05895 0.02887 = 0.02613 0.02237 -0.02269 -0.00663 AFIX 137 H38A 2 0.154129 1.416374 -0.267457 21.00000 -1.50000 H38B 2 0.137312 1.520190 -0.278178 21.00000 -1.50000 H38C 2 0.065164 1.456424 -0.200186 21.00000 -1.50000 AFIX 0 C39 1 0.404087 1.356628 -0.261268 21.00000 0.07760 0.02959 = 0.02238 0.00042 0.01185 -0.01979 AFIX 137 H39A 2 0.350571 1.322126 -0.270000 21.00000 -1.50000 H39B 2 0.482286 1.318303 -0.248578 21.00000 -1.50000 H39C 2 0.411728 1.407834 -0.314424 21.00000 -1.50000 AFIX 0 C40 1 0.543175 1.359206 -0.097943 21.00000 0.04839 0.03598 = 0.07165 -0.00057 -0.01532 -0.02924 AFIX 137 H40A 2 0.580522 1.321910 -0.134136 21.00000 -1.50000 H40B 2 0.551153 1.323778 -0.036028 21.00000 -1.50000 H40C 2 0.582143 1.410703 -0.112929 21.00000 -1.50000 AFIX 0 PART 2 C41 1 0.284825 1.454075 -0.077716 -21.00000 0.04758 0.01993 = 0.03421 -0.00375 -0.00759 -0.01120 C42 1 0.227024 1.455717 -0.149407 -21.00000 0.05473 0.02541 = 0.03904 0.00454 -0.01438 -0.01790 C43 1 0.323052 1.409041 -0.196267 -21.00000 0.06242 0.02113 = 0.03154 -0.00003 -0.01191 -0.02912 C44 1 0.426413 1.378969 -0.152049 -21.00000 0.05773 0.01725 = 0.02471 -0.00842 -0.00547 -0.02141 C45 1 0.402904 1.405239 -0.078176 -21.00000 0.04766 0.02044 = 0.02244 -0.00475 -0.00385 -0.01203 C46 1 0.229867 1.494964 -0.005472 -21.00000 0.04892 0.02194 = 0.06064 -0.02058 0.00203 -0.00519 AFIX 137 H46A 2 0.184094 1.555229 -0.032033 -21.00000 -1.50000 H46B 2 0.293205 1.498490 0.026083 -21.00000 -1.50000 H46C 2 0.177374 1.457159 0.035443 -21.00000 -1.50000 AFIX 0 C47 1 0.110311 1.504457 -0.172439 -21.00000 0.06240 0.05030 = 0.07004 0.00732 -0.03501 -0.01369 AFIX 137 H47A 2 0.052135 1.481674 -0.124723 -21.00000 -1.50000 H47B 2 0.092699 1.496851 -0.225900 -21.00000 -1.50000 H47C 2 0.106279 1.568181 -0.182447 -21.00000 -1.50000 AFIX 0 C48 1 0.300022 1.397562 -0.279764 -21.00000 0.09086 0.05403 = 0.03749 -0.00488 -0.02455 -0.02769 AFIX 137 H48A 2 0.229380 1.440835 -0.304095 -21.00000 -1.50000 H48B 2 0.287135 1.336604 -0.267281 -21.00000 -1.50000 H48C 2 0.368595 1.407794 -0.322137 -21.00000 -1.50000 AFIX 0 C49 1 0.548109 1.343070 -0.187108 -21.00000 0.06477 0.03339 = 0.01864 -0.01227 0.00994 -0.02821 AFIX 137 H49A 2 0.545447 1.348811 -0.248516 -21.00000 -1.50000 H49B 2 0.572717 1.279812 -0.152810 -21.00000 -1.50000 H49C 2 0.605064 1.377311 -0.182731 -21.00000 -1.50000 AFIX 0 C50 1 0.496734 1.384476 -0.012202 -21.00000 0.04691 0.04123 = 0.02730 -0.01037 -0.01013 -0.01107 AFIX 137 H50A 2 0.547686 1.326059 -0.007457 -21.00000 -1.50000 H50B 2 0.456862 1.383230 0.045209 -21.00000 -1.50000 H50C 2 0.545208 1.430962 -0.032483 -21.00000 -1.50000 AFIX 0 PART 1 IR2A 5 0.269302 1.319996 -0.062023 21.00000 0.02092 0.01730 = 0.01522 -0.00414 -0.00421 -0.00520 PART 2 IR2B 5 0.290101 1.318676 -0.068728 -21.00000 0.02587 0.01500 = 0.02467 -0.00034 -0.01230 -0.00826 HKLF 4 REM p1bar in P-1 REM wR2 = 0.1271, GooF = S = 0.987, Restrained GooF = 0.982 for all data REM R1 = 0.0548 for 9029 Fo > 4sig(Fo) and 0.0954 for all 13844 data REM 683 parameters refined using 176 restraints END WGHT 0.0458 0.0000 REM Highest difference peak 2.166, deepest hole -1.748, 1-sigma level 0.228 Q1 1 0.8065 0.8412 0.4608 11.00000 0.05 2.17 Q2 1 0.2279 1.2617 -0.0215 11.00000 0.05 2.09 Q3 1 0.3188 1.3788 -0.0987 11.00000 0.05 1.98 Q4 1 0.4489 0.5440 0.4812 11.00000 0.05 1.88 Q5 1 0.3004 0.7532 0.4376 11.00000 0.05 1.72 Q6 1 0.7320 0.7246 0.5234 11.00000 0.05 1.70 Q7 1 0.2727 0.7434 0.4508 11.00000 0.05 1.64 Q8 1 0.8049 0.8069 0.5218 11.00000 0.05 1.13 Q9 1 0.2174 1.4046 -0.0540 11.00000 0.05 1.08 Q10 1 0.3354 1.2367 -0.0733 11.00000 0.05 0.92 ; _shelx_res_checksum 16296 _shelx_hkl_file ; -1 0 0 44.37 3.10 -1 0 0 42.22 3.07 -1 0 0 39.60 3.11 1 0 0 39.05 3.05 1 0 0 39.44 3.14 -2 0 0 329.33 22.62 -2 0 0 327.20 22.67 -2 0 0 333.16 22.25 2 0 0 347.21 22.87 2 0 0 312.55 22.21 -3 0 0 47.27 3.95 -3 0 0 36.05 3.61 -3 0 0 40.77 3.81 -3 0 0 47.64 4.52 3 0 0 46.19 5.12 3 0 0 45.45 3.91 3 0 0 42.50 4.51 -4 0 0 3.38 1.19 -4 0 0 3.65 1.33 -4 0 0 4.70 1.62 -4 0 0 4.68 1.59 4 0 0 1.59 1.23 4 0 0 6.31 1.90 4 0 0 4.43 1.88 -5 0 0 0.01 0.82 -5 0 0 0.47 0.91 -5 0 0 1.48 1.11 -5 0 0 0.97 1.35 5 0 0 1.60 1.29 5 0 0 1.42 1.28 5 0 0 -0.42 1.25 -6 0 0 147.50 11.00 -6 0 0 151.51 11.52 -6 0 0 138.02 11.36 -6 0 0 146.70 11.58 6 0 0 142.95 12.74 6 0 0 124.33 11.67 6 0 0 143.23 11.10 -7 0 0 12.61 2.97 -7 0 0 14.54 3.24 -7 0 0 17.78 2.99 -7 0 0 12.01 3.17 7 0 0 12.75 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7.22 3 -5 0 85.52 7.56 -3 5 0 87.31 8.73 -3 5 0 87.20 7.46 -3 5 0 82.50 7.29 2 -5 0 5.02 1.60 2 -5 0 3.17 1.61 2 -5 0 4.72 1.53 2 -5 0 3.68 1.60 -2 5 0 2.22 1.38 -2 5 0 5.44 1.73 -2 5 0 4.22 1.65 1 -5 0 1.34 1.18 1 -5 0 2.57 1.24 1 -5 0 1.26 1.01 1 -5 0 1.37 0.88 -1 5 0 1.76 1.36 -1 5 0 1.19 1.08 -1 5 0 2.11 1.08 0 -5 0 34.73 3.71 0 -5 0 37.69 3.94 0 -5 0 35.36 3.73 0 5 0 33.86 3.42 0 5 0 36.06 3.65 0 5 0 44.12 4.15 -1 -5 0 0.26 0.51 -1 -5 0 0.59 0.56 -1 -5 0 0.93 0.52 1 5 0 1.60 1.07 1 5 0 0.71 0.56 1 5 0 0.33 0.46 2 5 0 208.63 16.28 2 5 0 201.97 15.36 3 5 0 8.79 2.52 3 5 0 9.21 2.02 4 5 0 89.97 8.72 -5 -5 0 76.42 5.69 -5 -5 0 68.99 5.78 -5 -5 0 75.36 5.71 5 5 0 75.01 5.44 5 5 0 91.40 10.34 5 5 0 78.73 5.49 -6 -5 0 25.66 2.99 -6 -5 0 22.59 3.07 -6 -5 0 22.99 3.04 6 5 0 36.64 6.32 6 5 0 26.01 3.07 6 5 0 24.84 3.02 -7 -5 0 6.07 1.75 -7 -5 0 5.67 1.69 7 5 0 5.59 3.17 7 5 0 7.30 2.17 7 5 0 7.10 1.82 -8 -5 0 48.11 5.75 -8 -5 0 51.83 5.72 -8 -5 0 47.91 5.81 8 5 0 47.63 5.69 8 5 0 55.20 6.38 8 5 0 44.91 8.30 -9 -5 0 41.49 5.73 -9 -5 0 47.29 5.77 -9 -5 0 37.43 5.33 9 5 0 47.13 8.21 9 5 0 38.06 5.85 9 5 0 49.28 6.07 -10 -5 0 72.89 8.14 -10 -5 0 70.89 8.42 -10 -5 0 96.74 8.89 10 5 0 70.93 9.18 10 5 0 61.07 10.36 -11 -5 0 17.73 4.12 -11 -5 0 32.61 5.45 11 5 0 21.63 6.46 11 5 0 35.59 6.56 -12 -5 0 30.69 5.79 -12 -5 0 28.26 5.32 12 5 0 29.91 6.32 12 5 0 31.82 8.08 -13 -5 0 19.83 5.02 13 5 0 22.70 6.06 -14 -5 0 9.78 4.34 14 5 0 4.14 4.31 -15 -5 0 15.13 5.70 15 5 0 9.92 5.82 13 -6 0 6.52 4.69 -13 6 0 4.12 4.00 12 -6 0 23.72 6.51 12 -6 0 22.85 7.12 -12 6 0 34.10 7.72 11 -6 0 3.48 3.83 11 -6 0 3.24 3.51 -11 6 0 9.96 4.30 10 -6 0 46.38 8.23 10 -6 0 30.54 7.35 -10 6 0 26.66 6.29 -10 6 0 33.94 6.80 9 -6 0 30.43 6.72 9 -6 0 16.55 5.19 -9 6 0 18.46 4.90 -9 6 0 17.33 4.94 8 -6 0 11.69 4.19 8 -6 0 21.65 5.38 -8 6 0 11.31 3.93 -8 6 0 25.43 5.20 7 -6 0 9.72 3.76 7 -6 0 6.59 3.31 -7 6 0 5.45 2.71 -7 6 0 8.81 3.36 6 -6 0 46.24 6.94 6 -6 0 51.71 7.26 -6 6 0 42.17 6.35 -6 6 0 35.34 5.98 5 -6 0 19.50 4.16 5 -6 0 22.87 4.55 -5 6 0 25.34 4.60 -5 6 0 18.53 4.14 4 -6 0 27.88 5.00 4 -6 0 24.54 4.31 4 -6 0 29.03 4.80 4 -6 0 48.13 6.44 -4 6 0 24.74 4.17 -4 6 0 18.05 3.73 -4 6 0 20.36 3.83 3 -6 0 4.29 1.72 3 -6 0 3.40 1.82 3 -6 0 3.34 1.72 3 -6 0 2.49 1.38 -3 6 0 5.33 1.93 -3 6 0 4.64 1.72 -3 6 0 6.21 2.13 2 -6 0 -0.53 0.67 2 -6 0 0.14 0.76 2 -6 0 1.49 1.43 2 -6 0 3.10 1.54 -2 6 0 -0.18 1.09 -2 6 0 2.70 1.41 -2 6 0 0.31 1.18 1 -6 0 2.80 1.13 1 -6 0 1.13 1.13 1 -6 0 0.68 0.97 1 -6 0 0.96 1.14 -1 6 0 2.05 1.29 -1 6 0 0.78 1.01 -1 6 0 3.15 1.36 0 -6 0 3.27 1.24 0 -6 0 4.52 1.44 0 -6 0 4.96 1.35 0 6 0 5.67 1.31 0 6 0 6.33 1.46 0 6 0 4.50 1.42 -1 -6 0 6.09 1.24 -1 -6 0 5.84 1.19 -1 -6 0 4.64 1.04 1 6 0 4.57 1.64 1 6 0 5.96 1.20 1 6 0 5.43 1.07 -2 -6 0 40.82 3.03 -2 -6 0 38.35 2.91 -2 -6 0 38.57 3.09 2 6 0 41.60 5.17 2 6 0 40.04 4.57 3 6 0 142.83 11.16 3 6 0 136.07 12.09 4 6 0 137.04 12.45 4 6 0 141.58 11.41 -5 -6 0 90.14 6.47 -5 -6 0 94.96 6.58 -5 -6 0 84.83 6.64 5 6 0 109.99 11.56 -6 -6 0 115.49 8.39 -6 -6 0 109.04 8.46 -6 -6 0 109.07 8.33 6 6 0 127.87 11.76 -7 -6 0 53.67 4.91 -7 -6 0 52.50 5.36 -7 -6 0 58.43 5.65 7 6 0 50.61 5.26 7 6 0 55.18 5.59 7 6 0 61.63 9.33 -8 -6 0 89.69 7.52 -8 -6 0 99.65 7.71 -8 -6 0 83.10 7.39 8 6 0 84.63 7.72 8 6 0 75.56 11.27 8 6 0 83.10 7.52 -9 -6 0 65.75 6.86 -9 -6 0 64.69 7.17 -9 -6 0 55.17 6.59 9 6 0 63.70 7.53 9 6 0 50.14 9.13 9 6 0 71.39 7.35 -10 -6 0 29.25 4.47 -10 -6 0 19.95 4.11 -10 -6 0 28.08 4.77 10 6 0 27.86 6.67 10 6 0 30.04 5.33 -11 -6 0 32.74 5.10 -11 -6 0 39.85 5.91 -11 -6 0 36.57 5.62 11 6 0 29.90 7.52 11 6 0 35.69 6.46 -12 -6 0 19.15 4.51 -12 -6 0 17.66 3.86 12 6 0 24.98 7.34 12 6 0 24.06 5.76 -13 -6 0 8.50 3.44 -13 -6 0 7.21 3.41 13 6 0 14.91 5.19 -14 -6 0 -1.42 2.94 14 6 0 -3.75 3.34 -15 -6 0 2.62 3.68 15 6 0 7.41 5.37 13 -7 0 33.89 8.55 -13 7 0 23.71 6.67 12 -7 0 14.17 6.10 12 -7 0 7.51 5.31 -12 7 0 6.59 4.68 11 -7 0 37.11 7.66 11 -7 0 36.27 9.16 -11 7 0 31.43 7.38 10 -7 0 7.22 4.29 10 -7 0 10.76 5.16 -10 7 0 6.54 3.82 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6.80 -13 -7 0 -2.40 2.51 -13 -7 0 0.47 2.20 13 7 0 -2.87 3.34 13 7 0 2.37 3.65 -14 -7 0 -2.31 2.18 -14 -7 0 -0.26 3.08 14 7 0 2.03 3.80 -15 -7 0 1.08 3.56 15 7 0 3.10 4.19 12 -8 0 17.46 6.63 12 -8 0 11.48 5.68 -12 8 0 8.66 5.07 11 -8 0 3.07 4.06 11 -8 0 7.85 4.75 -11 8 0 1.21 3.35 10 -8 0 35.16 8.03 10 -8 0 35.08 7.69 -10 8 0 32.19 6.94 -10 8 0 31.78 7.05 9 -8 0 3.86 3.47 9 -8 0 5.26 3.54 -9 8 0 6.06 3.81 -9 8 0 -3.83 2.19 8 -8 0 9.97 4.12 8 -8 0 -0.77 2.55 -8 8 0 0.44 2.66 -8 8 0 1.08 2.63 7 -8 0 4.73 2.90 7 -8 0 3.56 2.96 -7 8 0 2.48 2.56 -7 8 0 2.65 2.88 6 -8 0 8.04 3.18 6 -8 0 6.46 3.37 -6 8 0 4.34 2.58 -6 8 0 1.65 2.11 5 -8 0 10.23 3.38 5 -8 0 16.99 4.17 -5 8 0 13.19 3.84 -5 8 0 8.51 2.91 4 -8 0 -0.32 0.91 4 -8 0 -0.03 1.65 4 -8 0 4.97 2.52 -4 8 0 6.50 2.32 -4 8 0 1.15 2.01 -4 8 0 1.00 1.79 3 -8 0 27.13 4.78 3 -8 0 27.70 4.51 3 -8 0 29.68 4.96 3 -8 0 30.04 4.68 -3 8 0 27.57 4.49 -3 8 0 27.95 4.45 -3 8 0 25.77 4.52 2 -8 0 31.10 4.47 2 -8 0 28.00 4.87 2 -8 0 23.82 4.00 2 -8 0 30.32 4.59 -2 8 0 36.01 4.58 -2 8 0 24.25 4.21 -2 8 0 30.04 4.82 1 -8 0 125.02 9.88 1 -8 0 129.51 10.34 1 -8 0 135.08 10.42 1 -8 0 117.28 10.11 -1 8 0 120.27 10.26 -1 8 0 145.12 9.96 -1 8 0 120.70 10.45 0 -8 0 157.03 12.17 0 -8 0 176.82 12.41 0 -8 0 171.89 12.28 0 8 0 171.48 12.81 0 8 0 161.51 12.25 0 8 0 149.91 11.51 0 8 0 143.76 12.27 -1 -8 0 184.66 14.46 -1 -8 0 215.47 14.43 -1 -8 0 190.12 14.48 1 8 0 205.85 14.67 1 8 0 200.98 14.43 1 8 0 206.09 15.95 -2 -8 0 98.68 7.21 -2 -8 0 89.60 7.09 -2 -8 0 93.81 7.02 2 8 0 94.45 8.67 2 8 0 95.63 6.87 -3 -8 0 226.96 15.56 -3 -8 0 234.81 15.50 3 8 0 234.53 19.04 3 8 0 226.85 17.78 4 8 0 56.17 6.56 4 8 0 52.97 7.60 5 8 0 201.74 16.12 5 8 0 200.08 17.62 -6 -8 0 54.55 4.20 6 8 0 57.06 7.16 6 8 0 49.76 8.17 -7 -8 0 33.21 3.59 -7 -8 0 30.19 3.31 -7 -8 0 33.79 3.40 7 8 0 31.03 3.15 7 8 0 29.41 6.55 7 8 0 38.59 5.65 -8 -8 0 13.83 2.55 -8 -8 0 19.58 2.79 -8 -8 0 17.16 2.48 8 8 0 15.00 2.76 8 8 0 29.52 6.62 8 8 0 14.23 2.47 -9 -8 0 18.04 3.27 -9 -8 0 19.53 3.35 -9 -8 0 24.24 3.35 9 8 0 20.60 3.44 9 8 0 23.06 3.95 9 8 0 24.20 6.89 -10 -8 0 6.71 2.43 -10 -8 0 12.41 2.77 -10 -8 0 11.76 2.55 10 8 0 23.51 6.75 10 8 0 13.40 3.04 10 8 0 7.96 3.03 -11 -8 0 27.95 4.39 -11 -8 0 31.83 5.03 -11 -8 0 17.26 3.55 11 8 0 19.46 6.43 11 8 0 30.21 5.60 -12 -8 0 2.84 2.05 -12 -8 0 -0.36 1.62 12 8 0 4.87 4.24 12 8 0 0.39 2.96 -13 -8 0 -0.61 2.00 13 8 0 2.27 3.61 13 8 0 -2.46 3.80 -14 -8 0 1.58 2.73 14 8 0 -0.52 3.66 12 -9 0 8.28 5.15 -12 9 0 6.02 4.49 11 -9 0 3.11 4.27 -11 9 0 0.70 3.68 10 -9 0 -0.05 3.44 10 -9 0 -3.15 3.33 -10 9 0 3.07 3.73 -10 9 0 6.15 4.29 9 -9 0 2.52 3.25 9 -9 0 -0.58 2.91 -9 9 0 3.45 3.64 -9 9 0 -0.54 2.96 8 -9 0 7.34 3.99 8 -9 0 5.22 3.54 -8 9 0 -0.90 2.79 -8 9 0 -0.73 2.66 7 -9 0 0.49 2.19 7 -9 0 3.40 2.94 -7 9 0 -0.85 2.46 -7 9 0 -2.77 2.02 6 -9 0 18.07 4.95 6 -9 0 26.48 5.44 -6 9 0 19.41 4.71 -6 9 0 18.58 4.71 5 -9 0 -1.25 2.01 5 -9 0 3.62 2.59 -5 9 0 0.38 1.78 -5 9 0 -0.03 2.03 4 -9 0 54.37 7.58 4 -9 0 32.06 5.85 -4 9 0 42.16 6.16 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133.59 12.64 -3 10 0 147.05 13.17 -3 10 0 140.13 11.99 2 -10 0 39.37 5.91 2 -10 0 18.88 3.82 2 -10 0 34.00 5.24 -2 10 0 18.76 3.98 -2 10 0 36.58 4.61 -2 10 0 38.86 5.82 1 -10 0 169.12 14.66 1 -10 0 190.54 14.83 1 -10 0 198.63 14.87 -1 10 0 192.75 14.90 -1 10 0 205.88 15.32 -1 10 0 178.59 13.91 0 -10 0 60.37 6.54 0 -10 0 66.83 7.31 0 -10 0 59.15 6.38 0 10 0 66.33 6.05 0 10 0 71.03 7.62 0 10 0 63.95 6.83 -1 -10 0 253.86 17.35 -1 -10 0 234.72 17.11 -1 -10 0 241.24 17.27 1 10 0 226.97 17.16 1 10 0 231.45 17.41 1 10 0 223.08 18.63 -2 -10 0 8.92 1.77 -2 -10 0 6.81 1.77 -2 -10 0 6.62 1.63 2 10 0 7.37 1.65 2 10 0 8.42 1.86 2 10 0 10.77 2.82 -3 -10 0 172.32 12.24 -3 -10 0 162.47 11.99 -3 -10 0 181.29 12.20 3 10 0 149.65 14.58 3 10 0 168.99 11.89 -4 -10 0 -0.56 0.54 4 10 0 0.07 1.96 4 10 0 -1.12 1.13 5 10 0 75.44 8.79 5 10 0 78.18 10.31 6 10 0 45.89 8.00 6 10 0 45.66 6.55 7 10 0 56.45 7.53 7 10 0 45.19 8.91 -8 -10 0 4.94 1.17 8 10 0 2.56 3.13 8 10 0 1.77 2.52 -9 -10 0 2.26 1.21 -9 -10 0 2.28 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-15 -19 66.42 10.94 7 15 19 53.43 9.91 -1 -16 -19 3.44 4.21 1 16 19 5.05 4.74 -2 -16 -19 17.99 6.07 2 16 19 13.03 5.34 -3 -16 -19 0.21 3.25 3 16 19 -5.54 2.92 -4 -16 -19 36.86 7.74 4 16 19 41.56 8.38 -5 -16 -19 1.39 3.32 5 16 19 -0.22 3.28 0 1 -20 1.92 3.59 -1 1 -20 -0.64 3.63 1 -1 20 -2.33 2.77 2 0 -20 5.50 4.44 1 0 -20 7.14 4.34 -1 0 20 0.99 2.89 0 0 -20 1.00 3.09 0 0 20 2.60 3.50 -1 0 -20 2.42 4.44 1 0 20 -1.77 2.76 -2 0 -20 12.63 5.02 2 0 20 4.93 3.72 -3 0 -20 7.23 4.35 3 0 20 1.63 3.58 -4 0 -20 1.76 3.44 4 0 20 11.25 4.71 2 -1 -20 3.84 3.92 -2 1 20 8.55 4.14 1 -1 -20 9.32 4.40 -1 1 20 6.71 3.66 0 -1 -20 -2.39 3.42 0 1 20 -1.40 2.57 -1 -1 -20 19.65 5.69 1 1 20 12.91 4.81 -2 -1 -20 -0.14 3.39 2 1 20 -2.34 2.37 -3 -1 -20 14.17 5.02 3 1 20 21.27 6.06 -4 -1 -20 -0.52 2.78 4 1 20 1.00 3.08 -5 -1 -20 15.06 5.43 5 1 20 35.10 7.48 3 -2 -20 3.86 4.44 -3 2 20 2.61 3.36 2 -2 -20 7.54 4.83 -2 2 20 9.27 4.05 1 -2 -20 6.55 4.79 -1 2 20 5.30 3.85 0 -2 -20 25.42 6.85 0 2 20 26.05 6.37 -1 -2 -20 8.91 4.39 1 2 20 5.77 3.47 -2 -2 -20 19.25 5.72 2 2 20 13.60 4.91 -3 -2 -20 -1.24 2.65 3 2 20 2.12 3.12 -4 -2 -20 9.35 4.64 4 2 20 40.00 7.43 -5 -2 -20 5.60 4.09 5 2 20 12.20 5.09 -6 -2 -20 40.73 8.12 6 2 20 23.47 6.39 3 -3 -20 5.23 4.27 -3 3 20 6.19 3.80 2 -3 -20 0.42 3.59 -2 3 20 0.17 2.90 1 -3 -20 19.75 6.02 -1 3 20 27.64 6.15 0 -3 -20 1.91 3.49 0 3 20 3.76 3.70 -1 -3 -20 28.29 7.34 1 3 20 28.54 6.19 -2 -3 -20 0.62 2.87 2 3 20 1.03 2.61 -3 -3 -20 30.40 7.51 3 3 20 37.74 7.33 -4 -3 -20 -0.66 2.74 4 3 20 1.90 3.14 -5 -3 -20 21.08 6.33 5 3 20 32.97 7.34 -6 -3 -20 -1.34 2.76 6 3 20 0.41 2.77 3 -4 -20 4.89 4.46 -3 4 20 1.14 2.98 2 -4 -20 26.43 7.19 -2 4 20 42.14 7.53 1 -4 -20 7.10 4.35 -1 4 20 9.99 4.06 0 -4 -20 26.85 6.56 0 4 20 49.56 7.70 -1 -4 -20 2.89 3.35 1 4 20 3.95 3.38 -2 -4 -20 23.90 6.26 2 4 20 19.46 5.62 -3 -4 -20 2.00 3.16 3 4 20 1.80 3.14 -4 -4 -20 32.83 7.53 4 4 20 42.39 7.77 -5 -4 -20 6.59 3.85 5 4 20 7.26 4.20 -6 -4 -20 18.46 6.20 -6 -4 -20 21.98 6.22 6 4 20 13.99 5.06 -7 -4 -20 4.97 4.39 7 4 20 -1.78 3.24 4 -5 -20 0.51 3.80 -4 5 20 -3.25 2.81 3 -5 -20 21.57 6.42 -3 5 20 13.23 4.57 2 -5 -20 1.81 3.54 -2 5 20 0.88 2.74 1 -5 -20 21.70 5.99 -1 5 20 19.52 5.41 0 -5 -20 -2.14 2.74 0 5 20 1.46 3.04 -1 -5 -20 11.74 4.38 1 5 20 11.08 4.46 -2 -5 -20 -0.44 2.46 2 5 20 2.16 3.10 -3 -5 -20 8.69 4.12 -3 -5 -20 5.37 4.12 3 5 20 3.67 3.30 -4 -5 -20 -3.97 2.96 -4 -5 -20 1.25 2.81 4 5 20 -0.78 2.63 -5 -5 -20 5.97 3.63 -5 -5 -20 18.80 6.11 5 5 20 24.44 6.54 -6 -5 -20 -0.94 3.40 6 5 20 2.62 3.36 -7 -5 -20 0.91 4.23 7 5 20 0.09 3.33 4 -6 -20 23.55 6.78 -4 6 20 24.02 6.29 3 -6 -20 3.94 3.75 -3 6 20 0.31 3.11 2 -6 -20 22.19 6.47 -2 6 20 25.59 5.93 1 -6 -20 4.06 4.09 -1 6 20 -1.48 2.57 0 -6 -20 10.64 4.29 0 6 20 13.60 4.62 -1 -6 -20 0.05 2.52 1 6 20 -0.46 2.65 -2 -6 -20 22.88 5.83 -2 -6 -20 12.90 5.16 2 6 20 11.67 4.88 -3 -6 -20 1.07 2.90 -3 -6 -20 3.78 3.96 3 6 20 4.75 4.00 -4 -6 -20 1.61 3.19 -4 -6 -20 10.52 4.96 4 6 20 6.51 4.41 -5 -6 -20 3.46 3.47 -5 -6 -20 2.69 3.98 5 6 20 8.92 4.14 -6 -6 -20 -0.63 3.34 6 6 20 -0.20 3.20 -7 -6 -20 4.13 4.01 7 6 20 2.81 3.49 3 -7 -20 6.92 4.81 -3 7 20 12.97 4.69 2 -7 -20 -1.74 3.48 -2 7 20 0.53 3.04 1 -7 -20 -3.50 3.39 -1 7 20 6.89 4.03 0 -7 -20 1.49 3.94 0 7 20 -1.57 2.47 -1 -7 -20 1.53 2.75 -1 -7 -20 4.71 4.13 1 7 20 0.45 2.86 -2 -7 -20 -0.11 2.62 -2 -7 -20 -0.05 3.32 2 7 20 1.54 2.91 -3 -7 -20 -0.73 3.28 -3 -7 -20 0.21 2.69 3 7 20 2.47 3.36 -4 -7 -20 1.76 3.51 -4 -7 -20 -3.39 2.29 4 7 20 -1.40 2.67 -5 -7 -20 -0.14 3.34 5 7 20 6.33 4.07 -6 -7 -20 2.21 3.55 6 7 20 2.95 3.82 -7 -7 -20 0.88 3.43 7 7 20 1.72 3.61 7 7 20 3.33 4.41 -8 -7 -20 5.50 4.65 8 7 20 -0.41 3.48 8 7 20 0.22 3.75 3 -8 -20 0.87 4.48 -3 8 20 1.41 2.91 2 -8 -20 23.25 6.65 -2 8 20 7.06 4.21 1 -8 -20 1.07 3.95 -1 8 20 4.44 3.55 0 -8 -20 -1.37 3.47 0 -8 -20 -2.81 3.31 0 8 20 2.59 3.01 -1 -8 -20 -2.10 3.33 -1 -8 -20 2.95 3.88 1 8 20 -0.22 2.69 -2 -8 -20 1.29 3.24 -2 -8 -20 2.82 3.86 2 8 20 -1.03 2.53 -3 -8 -20 3.38 3.18 -3 -8 -20 3.18 3.81 3 8 20 2.52 3.15 -4 -8 -20 5.80 3.89 4 8 20 3.77 3.85 -5 -8 -20 1.48 3.62 5 8 20 1.17 3.49 5 8 20 -1.91 4.00 -6 -8 -20 11.27 4.88 6 8 20 25.02 7.22 6 8 20 19.27 5.90 -7 -8 -20 1.14 3.40 7 8 20 -1.13 3.56 7 8 20 1.95 3.38 -8 -8 -20 20.45 6.53 8 8 20 20.43 6.79 3 -9 -20 -5.26 3.41 -3 9 20 2.49 3.33 2 -9 -20 -2.26 3.44 -2 9 20 0.97 3.74 1 -9 -20 1.14 4.12 1 -9 -20 0.21 3.93 -1 9 20 0.20 2.99 0 -9 -20 0.31 3.61 0 -9 -20 0.79 3.40 0 9 20 -3.19 2.27 -1 -9 -20 0.65 3.61 -1 -9 -20 3.53 4.04 1 9 20 -1.76 2.45 -2 -9 -20 2.28 3.31 -2 -9 -20 4.48 4.17 2 9 20 -0.83 3.00 -3 -9 -20 -0.76 3.06 3 9 20 4.96 3.91 3 9 20 -2.59 2.61 -4 -9 -20 -1.00 3.16 4 9 20 -2.66 2.61 4 9 20 -2.47 3.32 -5 -9 -20 5.34 4.47 5 9 20 5.64 4.62 5 9 20 8.89 3.95 -6 -9 -20 6.95 4.23 6 9 20 10.19 4.74 6 9 20 2.61 3.76 -7 -9 -20 18.61 6.22 7 9 20 13.49 5.92 -8 -9 -20 11.20 5.39 8 9 20 5.72 5.28 3 -10 -20 -3.44 4.21 -3 10 20 4.92 3.53 2 -10 -20 0.58 4.03 2 -10 -20 -3.71 3.90 -2 10 20 -0.93 2.85 1 -10 -20 6.14 4.95 1 -10 -20 1.70 4.31 -1 10 20 -0.93 2.79 0 -10 -20 4.71 4.41 0 -10 -20 13.93 5.48 0 10 20 10.38 4.43 -1 -10 -20 2.60 4.00 1 10 20 -1.82 2.59 -2 -10 -20 9.17 4.72 2 10 20 6.54 4.32 2 10 20 9.67 4.12 -3 -10 -20 23.80 6.64 3 10 20 22.31 5.82 3 10 20 15.17 6.04 -4 -10 -20 12.73 5.07 4 10 20 12.51 4.87 4 10 20 18.67 6.06 -5 -10 -20 17.05 5.92 5 10 20 18.91 6.08 5 10 20 9.64 4.24 -6 -10 -20 7.33 4.26 6 10 20 15.09 6.08 -7 -10 -20 16.93 6.03 7 10 20 8.89 5.37 -8 -10 -20 13.36 5.55 8 10 20 15.47 5.95 2 -11 -20 3.89 4.39 2 -11 -20 13.63 5.72 -2 11 20 3.56 3.74 1 -11 -20 4.29 4.68 -1 11 20 -2.57 2.76 0 -11 -20 1.41 3.95 0 11 20 0.99 3.14 -1 -11 -20 2.68 3.75 1 11 20 -2.36 3.00 -2 -11 -20 9.53 4.88 2 11 20 9.32 4.11 2 11 20 13.67 5.52 -3 -11 -20 14.11 5.33 3 11 20 4.96 4.37 3 11 20 17.06 5.72 -4 -11 -20 12.76 5.01 4 11 20 21.40 5.76 4 11 20 17.50 6.15 -5 -11 -20 23.79 6.70 5 11 20 22.00 6.61 -6 -11 -20 29.51 7.40 6 11 20 29.58 7.36 -7 -11 -20 11.65 5.16 7 11 20 5.65 4.57 1 -12 -20 15.17 6.34 -1 12 20 18.33 5.98 0 -12 -20 15.67 5.83 0 12 20 12.41 4.95 -1 -12 -20 7.65 5.00 1 12 20 6.98 4.34 1 12 20 18.90 6.29 -2 -12 -20 5.88 4.07 2 12 20 4.52 4.52 2 12 20 9.39 4.68 -3 -12 -20 15.14 5.53 3 12 20 16.05 5.77 3 12 20 24.03 6.13 -4 -12 -20 7.46 4.24 4 12 20 1.48 3.90 -5 -12 -20 14.04 5.16 5 12 20 26.62 7.00 -6 -12 -20 7.86 4.44 -7 -12 -20 22.14 6.31 7 12 20 24.48 7.28 1 -13 -20 2.59 4.87 -1 13 20 14.27 5.29 0 -13 -20 16.99 6.45 0 13 20 23.41 7.10 0 13 20 13.02 5.20 -1 -13 -20 5.77 4.67 1 13 20 5.00 3.96 1 13 20 7.79 5.11 -2 -13 -20 5.74 4.44 2 13 20 11.21 5.29 -3 -13 -20 6.08 4.16 3 13 20 0.20 3.33 -4 -13 -20 21.82 6.29 4 13 20 25.57 6.94 -5 -13 -20 5.99 4.08 5 13 20 9.03 4.96 -6 -13 -20 32.88 7.57 6 13 20 51.74 9.80 -1 -14 -20 11.17 5.14 1 14 20 6.75 5.06 -2 -14 -20 -2.87 3.26 2 14 20 -2.78 3.74 -3 -14 -20 4.77 3.82 3 14 20 15.58 5.70 -4 -14 -20 2.88 3.77 4 14 20 2.21 4.06 -5 -14 -20 19.45 6.11 5 14 20 24.32 6.99 -3 -15 -20 -2.37 2.80 -1 -2 -21 16.72 5.89 1 2 21 16.68 5.50 -2 -2 -21 -1.60 3.09 2 2 21 8.29 4.27 0 -3 -21 1.32 3.49 0 3 21 3.48 3.37 -1 -3 -21 6.51 4.13 1 3 21 -0.13 2.98 -2 -3 -21 1.47 3.32 2 3 21 -0.51 2.76 -3 -3 -21 3.13 3.82 3 3 21 -0.33 2.83 -4 -3 -21 1.21 3.12 1 -4 -21 3.18 3.87 -1 4 21 5.15 3.86 0 -4 -21 1.82 3.22 0 4 21 1.22 3.15 -1 -4 -21 1.64 3.64 1 4 21 2.54 3.65 -2 -4 -21 -0.11 2.81 2 4 21 0.51 2.98 -3 -4 -21 -2.07 2.64 3 4 21 1.16 3.61 -4 -4 -21 0.77 3.02 4 4 21 2.78 3.60 1 -5 -21 -1.28 3.87 -1 5 21 2.74 3.62 0 -5 -21 -0.41 3.32 0 5 21 2.99 3.47 -1 -5 -21 4.14 3.82 1 5 21 6.93 3.85 -2 -5 -21 13.28 4.96 2 5 21 9.03 4.63 -3 -5 -21 -1.62 2.44 3 5 21 1.21 3.08 -4 -5 -21 11.73 4.95 4 5 21 17.43 5.50 -5 -5 -21 -2.22 3.52 -5 -5 -21 -1.92 2.80 5 5 21 3.82 3.77 1 -6 -21 1.74 4.16 -1 6 21 2.61 3.63 0 -6 -21 1.37 3.38 0 6 21 1.10 3.03 -1 -6 -21 10.89 4.54 1 6 21 14.41 4.97 -2 -6 -21 3.42 3.11 2 6 21 0.85 3.08 -3 -6 -21 20.05 6.81 -3 -6 -21 37.88 8.06 3 6 21 20.32 6.03 -4 -6 -21 5.87 4.44 -4 -6 -21 0.52 3.31 4 6 21 5.25 3.80 -5 -6 -21 43.11 9.18 5 6 21 34.32 7.69 1 -7 -21 3.36 4.49 -1 7 21 -0.69 2.71 0 -7 -21 3.84 5.21 0 7 21 5.29 3.92 -1 -7 -21 0.25 3.90 1 7 21 -2.87 2.74 -2 -7 -21 24.51 7.04 -2 -7 -21 17.86 5.84 2 7 21 46.01 8.53 -3 -7 -21 4.71 3.90 -3 -7 -21 -0.73 3.50 3 7 21 6.18 4.06 -4 -7 -21 42.63 9.30 -4 -7 -21 42.89 8.57 4 7 21 38.34 8.03 -5 -7 -21 1.16 4.25 5 7 21 6.28 4.13 -6 -7 -21 30.40 7.25 6 7 21 20.34 6.00 1 -8 -21 29.47 8.42 -1 8 21 26.66 6.75 0 -8 -21 -0.52 3.88 0 8 21 4.81 3.89 -1 -8 -21 35.92 8.42 -1 -8 -21 45.17 9.32 1 8 21 37.29 7.48 -2 -8 -21 4.49 4.02 -2 -8 -21 4.79 4.44 2 8 21 6.20 4.11 -3 -8 -21 24.03 6.92 3 8 21 25.29 6.59 -4 -8 -21 4.80 4.59 4 8 21 8.77 4.19 -5 -8 -21 31.06 7.74 5 8 21 33.35 7.36 -6 -8 -21 -2.01 3.10 6 8 21 1.05 3.71 1 -9 -21 1.32 4.40 -1 9 21 3.96 3.83 0 -9 -21 32.84 7.54 0 -9 -21 21.45 7.53 0 9 21 24.26 6.46 -1 -9 -21 2.77 4.08 -1 -9 -21 1.82 3.96 1 9 21 -1.73 3.12 -2 -9 -21 40.86 9.03 2 9 21 47.82 8.60 -3 -9 -21 15.70 6.07 3 9 21 5.15 3.71 -4 -9 -21 26.70 7.14 4 9 21 35.08 7.73 -5 -9 -21 26.79 7.50 5 9 21 11.22 5.04 -6 -9 -21 6.78 4.48 6 9 21 7.81 4.59 6 9 21 1.90 4.52 0 -10 -21 11.13 5.57 0 -10 -21 -0.38 4.24 0 10 21 8.62 4.65 -1 -10 -21 19.49 6.52 1 10 21 36.84 7.57 -2 -10 -21 7.21 4.81 2 10 21 6.36 3.94 -3 -10 -21 14.86 5.85 3 10 21 16.72 5.71 -4 -10 -21 -0.50 3.47 4 10 21 -0.18 4.12 4 10 21 -1.21 2.90 -5 -10 -21 17.13 6.03 5 10 21 11.13 5.55 5 10 21 19.69 5.58 -6 -10 -21 1.65 4.35 6 10 21 0.82 4.04 0 -11 -21 26.18 7.73 0 11 21 12.62 5.11 -1 -11 -21 8.27 4.99 1 11 21 13.11 5.58 -2 -11 -21 1.45 3.73 2 11 21 6.52 4.48 -3 -11 -21 -1.24 3.41 3 11 21 6.61 5.01 3 11 21 0.66 3.16 -4 -11 -21 5.09 4.32 4 11 21 2.52 4.00 4 11 21 2.18 4.30 -5 -11 -21 0.93 3.35 5 11 21 -1.03 3.86 -1 -12 -21 10.82 5.88 1 12 21 19.82 6.24 -2 -12 -21 0.41 3.42 2 12 21 1.26 4.57 2 12 21 1.30 3.64 -3 -12 -21 1.95 3.80 3 12 21 9.91 5.10 3 12 21 2.38 4.05 -4 -12 -21 -1.45 3.25 4 12 21 0.78 3.93 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 55176 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 Ir1 Ir 0.76816(3) 0.78163(2) 0.49490(2) 0.01766(9) Uani 1 1 d . . . . . Cl1 Cl 0.62800(19) 0.84100(12) 0.59319(13) 0.0260(4) Uani 1 1 d . . . . . Cl2 Cl 0.63168(18) 0.68721(12) 0.50027(13) 0.0253(4) Uani 1 1 d . . . . . Cl3 Cl 0.10342(19) 1.30681(13) 0.03648(14) 0.0307(5) Uani 1 1 d . . . . . Cl4 Cl 0.21691(18) 1.21474(12) -0.11689(13) 0.0263(4) Uani 1 1 d . . . . . Cl5 Cl 0.6525(2) 1.11835(19) -0.20579(14) 0.0431(6) Uani 1 1 d . . . . . Cl6 Cl 0.3528(2) 0.94442(14) 0.42229(15) 0.0374(5) Uani 1 1 d . . . . . Cl7 Cl 0.2355(3) 0.80671(19) 0.42309(17) 0.0544(7) Uani 1 1 d . . . . . Cl8 Cl 0.2745(2) 0.82359(18) 0.58587(15) 0.0474(7) Uani 1 1 d . . . . . Cl9 Cl 0.4099(2) 0.69938(16) 0.79213(15) 0.0447(6) Uani 1 1 d . . . . . Cl10 Cl 0.4268(3) 0.58997(18) 0.68322(18) 0.0607(9) Uani 1 1 d . . . . . Cl11 Cl 0.6334(3) 0.5882(2) 0.76288(19) 0.0700(9) Uani 1 1 d . . . . . Cl12 Cl 0.4376(2) 0.60826(19) 0.4503(2) 0.0602(8) Uani 1 1 d . . . . . Cl13 Cl 0.2620(3) 0.61443(19) 0.34149(19) 0.0673(9) Uani 1 1 d . . . . . Cl14 Cl 0.2124(3) 0.5629(2) 0.5274(2) 0.0725(10) Uani 1 1 d . . . . . Cl15 Cl 0.1232(2) 1.06345(17) 0.23915(19) 0.0544(7) Uani 1 1 d . . . . . Cl16 Cl -0.0095(2) 1.03382(17) 0.11941(17) 0.0493(7) Uani 1 1 d . . . . . Cl17 Cl -0.1276(3) 1.1357(2) 0.23126(18) 0.0589(8) Uani 1 1 d . . . . . Cl18 Cl 0.1390(3) 0.60894(18) 0.15717(19) 0.0581(8) Uani 1 1 d . . . . . Cl19 Cl 0.1142(3) 0.79338(19) 0.14320(19) 0.0556(7) Uani 1 1 d . . . . . Cl20 Cl 0.1872(2) 0.7389(2) -0.00986(17) 0.0597(8) Uani 1 1 d . . . . . N1 N 0.6736(6) 0.8800(4) 0.3915(4) 0.0210(14) Uani 1 1 d . . . . . N2 N 0.3758(6) 1.2065(4) 0.0330(4) 0.0195(14) Uani 1 1 d . . . . . C1 C 0.6477(7) 0.9663(5) 0.3863(5) 0.0195(17) Uani 1 1 d . . . . . H1 H 0.662723 0.982357 0.433818 0.023 Uiso 1 1 calc R U . . . C2 C 0.5991(7) 1.0333(5) 0.3130(5) 0.0211(18) Uani 1 1 d . . . . . H2 H 0.582949 1.094129 0.310675 0.025 Uiso 1 1 calc R U . . . C3 C 0.5744(7) 1.0118(5) 0.2434(5) 0.0211(17) Uani 1 1 d . . . . . C4 C 0.6059(7) 0.9208(5) 0.2491(5) 0.0243(18) Uani 1 1 d . . . . . H4 H 0.594772 0.902861 0.201825 0.029 Uiso 1 1 calc R U . . . C5 C 0.6537(7) 0.8571(5) 0.3250(5) 0.0220(18) Uani 1 1 d . . . . . H5 H 0.672449 0.795750 0.329154 0.026 Uiso 1 1 calc R U . . . C6 C 0.5123(7) 1.0803(5) 0.1697(5) 0.0205(17) Uani 1 1 d . . . . . C7 C 0.4147(7) 1.1403(5) 0.1854(5) 0.0249(18) Uani 1 1 d . . . . . H7 H 0.390941 1.139778 0.243668 0.030 Uiso 1 1 calc R U . . . C8 C 0.3492(7) 1.2027(5) 0.1160(5) 0.0209(17) Uani 1 1 d . . . . . H8 H 0.282966 1.243898 0.129140 0.025 Uiso 1 1 calc R U . . . C9 C 0.4728(7) 1.1492(5) 0.0138(5) 0.0240(18) Uani 1 1 d . . . . . C10 C 0.5057(7) 1.1549(5) -0.0746(5) 0.0236(18) Uani 1 1 d . . . . . H10 H 0.456099 1.194317 -0.119286 0.028 Uiso 1 1 calc R U . . . C11 C 0.6091(8) 1.1033(6) -0.0956(5) 0.031(2) Uani 1 1 d . . . . . C12 C 0.6830(7) 1.0412(6) -0.0320(5) 0.0289(19) Uani 1 1 d . . . . . H12 H 0.753209 1.005496 -0.048500 0.035 Uiso 1 1 calc R U . . . C13 C 0.6526(7) 1.0328(5) 0.0535(5) 0.0249(18) Uani 1 1 d . . . . . H13 H 0.702582 0.991084 0.096842 0.030 Uiso 1 1 calc R U . . . C14 C 0.5468(7) 1.0855(5) 0.0794(5) 0.0214(17) Uani 1 1 d . . . . . C15 C 0.3329(8) 0.8337(5) 0.4782(5) 0.0272(19) Uani 1 1 d . . . . . H15 H 0.411239 0.791954 0.479568 0.033 Uiso 1 1 calc R U . . . C16 C 0.5012(8) 0.6551(6) 0.7160(6) 0.036(2) Uani 1 1 d . . . . . H16 H 0.521489 0.705516 0.663573 0.043 Uiso 1 1 calc R U . . . C17 C 0.3229(8) 0.5575(6) 0.4433(6) 0.036(2) Uani 1 1 d . . . . . H17 H 0.355358 0.493432 0.448445 0.043 Uiso 1 1 calc R U . . . C18 C 0.0051(8) 1.1097(6) 0.1717(6) 0.037(2) Uani 1 1 d . . . . . H18 H 0.022265 1.166083 0.125757 0.044 Uiso 1 1 calc R U . . . C19 C 0.0984(8) 0.7207(6) 0.0892(6) 0.039(2) Uani 1 1 d . . . . . H19 H 0.013489 0.731987 0.076409 0.046 Uiso 1 1 calc R U . . . C21 C 0.9273(7) 0.8219(5) 0.5032(5) 0.0204(17) Uani 1 1 d . . . . . C22 C 0.9373(7) 0.8009(5) 0.4252(5) 0.0221(18) Uani 1 1 d . . . . . C23 C 0.9245(7) 0.7095(5) 0.4454(5) 0.0237(18) Uani 1 1 d . . . . . C24 C 0.9144(7) 0.6725(5) 0.5402(5) 0.0257(19) Uani 1 1 d . . . . . C25 C 0.9167(7) 0.7397(5) 0.5766(5) 0.0231(18) Uani 1 1 d . . . . . C26 C 0.9391(8) 0.9092(5) 0.5117(6) 0.036(2) Uani 1 1 d . . . . . H26A H 1.021924 0.906841 0.519859 0.054 Uiso 1 1 calc R U . . . H26B H 0.888448 0.918862 0.562195 0.054 Uiso 1 1 calc R U . . . H26C H 0.914637 0.958516 0.458445 0.054 Uiso 1 1 calc R U . . . C27 C 0.9506(8) 0.8653(6) 0.3326(6) 0.037(2) Uani 1 1 d . . . . . H27A H 0.901005 0.854614 0.295139 0.055 Uiso 1 1 calc R U . . . H27B H 1.033840 0.855621 0.310087 0.055 Uiso 1 1 calc R U . . . H27C H 0.925690 0.927045 0.332982 0.055 Uiso 1 1 calc R U . . . C28 C 0.9277(9) 0.6598(6) 0.3830(6) 0.038(2) Uani 1 1 d . . . . . H28A H 0.902957 0.702464 0.326303 0.057 Uiso 1 1 calc R U . . . H28B H 0.873717 0.617226 0.406323 0.057 Uiso 1 1 calc R U . . . H28C H 1.008642 0.627265 0.375639 0.057 Uiso 1 1 calc R U . . . C29 C 0.9044(8) 0.5772(5) 0.5924(6) 0.040(2) Uani 1 1 d . . . . . H29A H 0.982086 0.543131 0.612638 0.059 Uiso 1 1 calc R U . . . H29B H 0.877292 0.550113 0.555454 0.059 Uiso 1 1 calc R U . . . H29C H 0.847219 0.576339 0.642918 0.059 Uiso 1 1 calc R U . . . C30 C 0.9109(9) 0.7306(6) 0.6709(6) 0.040(2) Uani 1 1 d . . . . . H30A H 0.882635 0.675568 0.706591 0.060 Uiso 1 1 calc R U . . . H30B H 0.856242 0.782346 0.681202 0.060 Uiso 1 1 calc R U . . . H30C H 0.990153 0.727973 0.686952 0.060 Uiso 1 1 calc R U . . . C31 C 0.325(2) 1.4389(13) -0.0614(13) 0.036(3) Uani 0.606(9) 1 d . U P A 1 C32 C 0.2195(18) 1.4682(10) -0.1031(13) 0.036(3) Uani 0.606(9) 1 d . U P A 1 C33 C 0.240(2) 1.4380(11) -0.1781(11) 0.033(3) Uani 0.606(9) 1 d . U P A 1 C34 C 0.3548(19) 1.3896(13) -0.1862(16) 0.032(3) Uani 0.606(9) 1 d . U P A 1 C35 C 0.4143(17) 1.3917(11) -0.1144(13) 0.035(3) Uani 0.606(9) 1 d . U P A 1 C36 C 0.3561(19) 1.4547(11) 0.0168(11) 0.057(5) Uani 0.606(9) 1 d . U P A 1 H36A H 0.388983 1.509533 -0.002198 0.086 Uiso 0.606(9) 1 calc R U P A 1 H36B H 0.414965 1.403802 0.048061 0.086 Uiso 0.606(9) 1 calc R U P A 1 H36C H 0.284480 1.461321 0.055705 0.086 Uiso 0.606(9) 1 calc R U P A 1 C37 C 0.1128(16) 1.5202(10) -0.0739(12) 0.055(5) Uani 0.606(9) 1 d . U P A 1 H37A H 0.111654 1.507356 -0.010597 0.083 Uiso 0.606(9) 1 calc R U P A 1 H37B H 0.042922 1.504141 -0.087129 0.083 Uiso 0.606(9) 1 calc R U P A 1 H37C H 0.111793 1.584180 -0.104123 0.083 Uiso 0.606(9) 1 calc R U P A 1 C38 C 0.1405(15) 1.4596(10) -0.2360(10) 0.045(4) Uani 0.606(9) 1 d . U P A 1 H38A H 0.154129 1.416374 -0.267457 0.067 Uiso 0.606(9) 1 calc R U P A 1 H38B H 0.137312 1.520190 -0.278178 0.067 Uiso 0.606(9) 1 calc R U P A 1 H38C H 0.065164 1.456424 -0.200186 0.067 Uiso 0.606(9) 1 calc R U P A 1 C39 C 0.4041(18) 1.3566(10) -0.2613(10) 0.046(4) Uani 0.606(9) 1 d . U P A 1 H39A H 0.350571 1.322126 -0.270000 0.068 Uiso 0.606(9) 1 calc R U P A 1 H39B H 0.482286 1.318303 -0.248578 0.068 Uiso 0.606(9) 1 calc R U P A 1 H39C H 0.411728 1.407834 -0.314424 0.068 Uiso 0.606(9) 1 calc R U P A 1 C40 C 0.5432(15) 1.3592(10) -0.0979(12) 0.052(4) Uani 0.606(9) 1 d . U P A 1 H40A H 0.580522 1.321910 -0.134136 0.078 Uiso 0.606(9) 1 calc R U P A 1 H40B H 0.551153 1.323778 -0.036028 0.078 Uiso 0.606(9) 1 calc R U P A 1 H40C H 0.582143 1.410703 -0.112929 0.078 Uiso 0.606(9) 1 calc R U P A 1 C41 C 0.285(3) 1.4541(19) -0.078(2) 0.034(4) Uani 0.394(9) 1 d . U P A 2 C42 C 0.227(3) 1.456(2) -0.149(2) 0.041(4) Uani 0.394(9) 1 d . U P A 2 C43 C 0.323(4) 1.409(2) -0.196(3) 0.036(4) Uani 0.394(9) 1 d . U P A 2 C44 C 0.426(3) 1.3790(15) -0.1520(17) 0.030(4) Uani 0.394(9) 1 d . U P A 2 C45 C 0.403(3) 1.4052(17) -0.0782(17) 0.030(4) Uani 0.394(9) 1 d . U P A 2 C46 C 0.230(2) 1.4950(15) -0.0055(17) 0.043(5) Uani 0.394(9) 1 d . U P A 2 H46A H 0.184094 1.555229 -0.032033 0.064 Uiso 0.394(9) 1 calc R U P A 2 H46B H 0.293205 1.498490 0.026083 0.064 Uiso 0.394(9) 1 calc R U P A 2 H46C H 0.177374 1.457159 0.035443 0.064 Uiso 0.394(9) 1 calc R U P A 2 C47 C 0.110(3) 1.5045(19) -0.172(2) 0.065(7) Uani 0.394(9) 1 d . U P A 2 H47A H 0.052135 1.481674 -0.124723 0.097 Uiso 0.394(9) 1 calc R U P A 2 H47B H 0.092699 1.496851 -0.225900 0.097 Uiso 0.394(9) 1 calc R U P A 2 H47C H 0.106279 1.568181 -0.182447 0.097 Uiso 0.394(9) 1 calc R U P A 2 C48 C 0.300(3) 1.3976(19) -0.2798(17) 0.059(6) Uani 0.394(9) 1 d . U P A 2 H48A H 0.229380 1.440835 -0.304095 0.089 Uiso 0.394(9) 1 calc R U P A 2 H48B H 0.287135 1.336604 -0.267281 0.089 Uiso 0.394(9) 1 calc R U P A 2 H48C H 0.368595 1.407794 -0.322137 0.089 Uiso 0.394(9) 1 calc R U P A 2 C49 C 0.548(2) 1.3431(14) -0.1871(14) 0.036(5) Uani 0.394(9) 1 d . U P A 2 H49A H 0.545447 1.348811 -0.248516 0.054 Uiso 0.394(9) 1 calc R U P A 2 H49B H 0.572717 1.279812 -0.152810 0.054 Uiso 0.394(9) 1 calc R U P A 2 H49C H 0.605064 1.377311 -0.182731 0.054 Uiso 0.394(9) 1 calc R U P A 2 C50 C 0.497(2) 1.3845(16) -0.0122(15) 0.037(5) Uani 0.394(9) 1 d . U P A 2 H50A H 0.547686 1.326059 -0.007457 0.056 Uiso 0.394(9) 1 calc R U P A 2 H50B H 0.456862 1.383230 0.045209 0.056 Uiso 0.394(9) 1 calc R U P A 2 H50C H 0.545208 1.430962 -0.032483 0.056 Uiso 0.394(9) 1 calc R U P A 2 Ir2A Ir 0.2693(5) 1.3200(5) -0.0620(4) 0.0176(5) Uani 0.606(9) 1 d . U P A 1 Ir2B Ir 0.2901(8) 1.3187(7) -0.0687(7) 0.0217(11) Uani 0.394(9) 1 d . U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ir1 0.02181(18) 0.01270(14) 0.01899(17) -0.00412(12) -0.00556(13) -0.00347(12) Cl1 0.0341(12) 0.0203(9) 0.0224(10) -0.0076(8) -0.0009(9) -0.0024(9) Cl2 0.0274(11) 0.0194(9) 0.0306(11) -0.0050(8) -0.0089(9) -0.0081(8) Cl3 0.0357(13) 0.0247(10) 0.0308(12) -0.0086(9) -0.0117(10) 0.0010(9) Cl4 0.0277(11) 0.0205(9) 0.0341(12) -0.0108(9) -0.0102(9) -0.0035(8) Cl5 0.0290(13) 0.0824(18) 0.0220(11) -0.0211(12) -0.0009(9) -0.0129(12) Cl6 0.0386(14) 0.0288(11) 0.0388(13) -0.0041(10) 0.0009(11) -0.0083(10) Cl7 0.0621(19) 0.0705(18) 0.0490(16) -0.0297(14) -0.0023(14) -0.0341(16) Cl8 0.0565(17) 0.0603(16) 0.0216(12) -0.0053(11) -0.0032(11) -0.0163(14) Cl9 0.0507(16) 0.0491(14) 0.0303(13) -0.0156(11) -0.0054(11) 0.0037(12) Cl10 0.094(2) 0.0533(16) 0.0499(16) -0.0218(13) 0.0138(16) -0.0486(17) Cl11 0.062(2) 0.069(2) 0.0472(18) -0.0004(15) -0.0070(15) 0.0229(16) Cl12 0.0430(17) 0.0637(18) 0.083(2) -0.0261(16) -0.0200(15) -0.0147(14) Cl13 0.096(3) 0.0614(18) 0.0526(17) -0.0055(14) -0.0393(17) -0.0307(18) Cl14 0.089(2) 0.070(2) 0.068(2) -0.0288(17) 0.0309(18) -0.0461(19) Cl15 0.0530(17) 0.0429(14) 0.0661(19) -0.0107(13) -0.0190(14) -0.0090(13) Cl16 0.0513(17) 0.0496(15) 0.0502(16) -0.0204(13) 0.0003(13) -0.0124(13) Cl17 0.0524(18) 0.0697(19) 0.0408(16) -0.0170(14) 0.0078(13) 0.0065(14) Cl18 0.0602(19) 0.0485(15) 0.0585(18) -0.0028(13) -0.0274(15) -0.0053(14) Cl19 0.0547(18) 0.0643(18) 0.0624(18) -0.0313(15) -0.0075(14) -0.0213(15) Cl20 0.0349(15) 0.093(2) 0.0314(14) -0.0112(14) -0.0059(11) 0.0131(14) N1 0.023(4) 0.020(3) 0.020(4) -0.010(3) -0.001(3) 0.000(3) N2 0.023(4) 0.013(3) 0.020(4) -0.002(3) -0.010(3) 0.001(3) C1 0.019(4) 0.019(4) 0.022(4) -0.012(3) 0.002(3) -0.002(3) C2 0.029(5) 0.012(3) 0.020(4) 0.004(3) -0.009(3) -0.007(3) C3 0.023(4) 0.020(4) 0.022(4) -0.011(3) -0.002(3) -0.002(3) C4 0.029(5) 0.021(4) 0.027(5) -0.008(3) -0.019(4) -0.002(4) C5 0.033(5) 0.011(3) 0.021(4) -0.004(3) -0.013(4) 0.003(3) C6 0.020(4) 0.021(4) 0.018(4) 0.002(3) -0.008(3) -0.007(3) C7 0.031(5) 0.015(4) 0.023(4) 0.001(3) -0.006(4) -0.001(4) C8 0.021(4) 0.021(4) 0.021(4) -0.008(3) -0.003(3) -0.004(3) C9 0.022(5) 0.024(4) 0.029(5) -0.009(4) -0.003(4) -0.009(4) C10 0.024(5) 0.028(4) 0.016(4) 0.002(3) -0.006(3) -0.011(4) C11 0.033(5) 0.042(5) 0.020(4) -0.009(4) 0.004(4) -0.019(4) C12 0.019(5) 0.035(5) 0.030(5) -0.013(4) -0.001(4) 0.004(4) C13 0.025(5) 0.027(4) 0.021(4) -0.005(3) 0.001(4) -0.007(4) C14 0.021(4) 0.020(4) 0.025(4) -0.006(3) -0.004(3) -0.009(3) C15 0.025(5) 0.033(5) 0.025(5) -0.009(4) -0.005(4) -0.007(4) C16 0.044(6) 0.028(5) 0.035(5) -0.002(4) -0.010(4) -0.012(4) C17 0.041(6) 0.039(5) 0.034(5) -0.019(4) -0.009(4) -0.005(4) C18 0.032(5) 0.035(5) 0.033(5) -0.006(4) -0.001(4) 0.005(4) C19 0.034(6) 0.044(6) 0.039(6) -0.012(5) -0.015(4) -0.005(5) C21 0.019(4) 0.013(3) 0.028(4) -0.002(3) -0.007(3) -0.006(3) C22 0.019(4) 0.014(4) 0.030(5) -0.008(3) -0.001(4) 0.001(3) C23 0.019(4) 0.019(4) 0.032(5) -0.010(4) -0.011(4) 0.008(3) C24 0.025(5) 0.021(4) 0.032(5) -0.010(4) -0.007(4) -0.002(4) C25 0.019(4) 0.023(4) 0.024(4) -0.004(3) -0.011(3) 0.001(3) C26 0.032(5) 0.029(5) 0.054(6) -0.018(4) -0.009(5) -0.008(4) C27 0.028(5) 0.033(5) 0.040(6) 0.000(4) 0.002(4) -0.009(4) C28 0.051(6) 0.032(5) 0.041(6) -0.023(4) 0.008(5) -0.015(5) C29 0.031(5) 0.022(4) 0.058(7) -0.003(4) -0.008(5) -0.004(4) C30 0.046(6) 0.042(5) 0.034(5) -0.007(4) -0.014(5) -0.016(5) C31 0.057(7) 0.021(6) 0.037(6) -0.005(5) -0.017(5) -0.016(5) C32 0.052(6) 0.020(5) 0.035(6) -0.001(5) -0.010(5) -0.011(5) C33 0.051(6) 0.017(6) 0.027(6) 0.004(5) -0.011(5) -0.012(5) C34 0.046(7) 0.020(6) 0.031(6) -0.001(5) -0.005(5) -0.018(5) C35 0.047(6) 0.019(6) 0.041(7) -0.004(5) -0.016(6) -0.013(5) C36 0.099(13) 0.037(8) 0.053(9) -0.021(7) -0.031(8) -0.017(9) C37 0.066(9) 0.024(8) 0.067(11) -0.013(7) 0.005(9) 0.000(7) C38 0.059(9) 0.029(8) 0.026(8) 0.022(6) -0.023(7) -0.007(7) C39 0.078(11) 0.030(8) 0.022(7) 0.000(6) 0.012(7) -0.020(8) C40 0.048(7) 0.036(8) 0.072(11) -0.001(8) -0.015(7) -0.029(7) C41 0.048(9) 0.020(8) 0.034(8) -0.004(6) -0.008(7) -0.011(7) C42 0.055(9) 0.025(8) 0.039(8) 0.005(7) -0.014(7) -0.018(7) C43 0.062(9) 0.021(8) 0.032(8) 0.000(6) -0.012(7) -0.029(7) C44 0.058(8) 0.017(7) 0.025(7) -0.008(6) -0.005(6) -0.021(6) C45 0.048(8) 0.020(7) 0.022(7) -0.005(6) -0.004(6) -0.012(7) C46 0.049(13) 0.022(10) 0.061(12) -0.021(9) 0.002(10) -0.005(9) C47 0.062(12) 0.050(13) 0.070(15) 0.007(12) -0.035(10) -0.014(10) C48 0.091(17) 0.054(13) 0.037(11) -0.005(10) -0.025(10) -0.028(13) C49 0.065(10) 0.033(10) 0.019(10) -0.012(8) 0.010(8) -0.028(9) C50 0.047(11) 0.041(11) 0.027(10) -0.010(9) -0.010(8) -0.011(10) Ir2A 0.0209(15) 0.0173(5) 0.0152(6) -0.0041(4) -0.0042(8) -0.0052(8) Ir2B 0.026(3) 0.0150(10) 0.025(2) -0.0003(11) -0.0123(17) -0.0083(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 '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 N1 Ir1 C21 109.3(3) . . ? N1 Ir1 C23 110.9(3) . . ? C21 Ir1 C23 66.3(3) . . ? N1 Ir1 C22 92.7(3) . . ? C21 Ir1 C22 38.5(3) . . ? C23 Ir1 C22 39.2(3) . . ? N1 Ir1 C24 150.4(3) . . ? C21 Ir1 C24 65.5(3) . . ? C23 Ir1 C24 39.5(3) . . ? C22 Ir1 C24 64.8(3) . . ? N1 Ir1 C25 148.9(3) . . ? C21 Ir1 C25 39.8(3) . . ? C23 Ir1 C25 65.9(3) . . ? C22 Ir1 C25 64.9(3) . . ? C24 Ir1 C25 38.3(3) . . ? N1 Ir1 Cl1 87.26(18) . . ? C21 Ir1 Cl1 103.3(2) . . ? C23 Ir1 Cl1 161.0(2) . . ? C22 Ir1 Cl1 138.8(2) . . ? C24 Ir1 Cl1 122.4(2) . . ? C25 Ir1 Cl1 95.8(2) . . ? N1 Ir1 Cl2 86.85(17) . . ? C21 Ir1 Cl2 160.6(2) . . ? C23 Ir1 Cl2 98.4(2) . . ? C22 Ir1 Cl2 133.5(2) . . ? C24 Ir1 Cl2 95.1(2) . . ? C25 Ir1 Cl2 124.2(2) . . ? Cl1 Ir1 Cl2 87.64(7) . . ? C5 N1 C1 119.5(7) . . ? C5 N1 Ir1 118.8(5) . . ? C1 N1 Ir1 121.1(5) . . ? C8 N2 C9 118.5(7) . . ? C8 N2 Ir2B 119.4(6) . . ? C9 N2 Ir2B 120.8(6) . . ? C8 N2 Ir2A 114.7(6) . . ? C9 N2 Ir2A 126.3(5) . . ? N1 C1 C2 121.6(7) . . ? N1 C1 H1 119.2 . . ? C2 C1 H1 119.2 . . ? C3 C2 C1 120.5(7) . . ? C3 C2 H2 119.8 . . ? C1 C2 H2 119.8 . . ? C2 C3 C4 116.9(7) . . ? C2 C3 C6 121.0(7) . . ? C4 C3 C6 122.0(7) . . ? C5 C4 C3 119.5(7) . . ? C5 C4 H4 120.3 . . ? C3 C4 H4 120.3 . . ? N1 C5 C4 122.0(7) . . ? N1 C5 H5 119.0 . . ? C4 C5 H5 119.0 . . ? C7 C6 C14 117.5(7) . . ? C7 C6 C3 119.8(7) . . ? C14 C6 C3 122.6(7) . . ? C6 C7 C8 120.7(8) . . ? C6 C7 H7 119.7 . . ? C8 C7 H7 119.7 . . ? N2 C8 C7 123.1(8) . . ? N2 C8 H8 118.4 . . ? C7 C8 H8 118.4 . . ? N2 C9 C10 119.4(7) . . ? N2 C9 C14 122.4(7) . . ? C10 C9 C14 118.1(8) . . ? C11 C10 C9 120.0(8) . . ? C11 C10 H10 120.0 . . ? C9 C10 H10 120.0 . . ? C10 C11 C12 122.4(8) . . ? C10 C11 Cl5 118.7(7) . . ? C12 C11 Cl5 118.9(7) . . ? C13 C12 C11 119.0(8) . . ? C13 C12 H12 120.5 . . ? C11 C12 H12 120.5 . . ? C12 C13 C14 121.2(8) . . ? C12 C13 H13 119.4 . . ? C14 C13 H13 119.4 . . ? C13 C14 C9 119.2(7) . . ? C13 C14 C6 123.1(7) . . ? C9 C14 C6 117.6(7) . . ? Cl7 C15 Cl8 110.0(4) . . ? Cl7 C15 Cl6 109.2(5) . . ? Cl8 C15 Cl6 109.7(5) . . ? Cl7 C15 H15 109.3 . . ? Cl8 C15 H15 109.3 . . ? Cl6 C15 H15 109.3 . . ? Cl9 C16 Cl10 110.2(5) . . ? Cl9 C16 Cl11 109.9(5) . . ? Cl10 C16 Cl11 109.6(5) . . ? Cl9 C16 H16 109.0 . . ? Cl10 C16 H16 109.0 . . ? Cl11 C16 H16 109.0 . . ? Cl14 C17 Cl12 110.0(5) . . ? Cl14 C17 Cl13 109.4(5) . . ? Cl12 C17 Cl13 108.9(5) . . ? Cl14 C17 H17 109.5 . . ? Cl12 C17 H17 109.5 . . ? Cl13 C17 H17 109.5 . . ? Cl17 C18 Cl15 111.2(5) . . ? Cl17 C18 Cl16 109.8(5) . . ? Cl15 C18 Cl16 109.9(5) . . ? Cl17 C18 H18 108.6 . . ? Cl15 C18 H18 108.6 . . ? Cl16 C18 H18 108.6 . . ? Cl19 C19 Cl20 110.7(5) . . ? Cl19 C19 Cl18 109.5(5) . . ? Cl20 C19 Cl18 109.8(5) . . ? Cl19 C19 H19 108.9 . . ? Cl20 C19 H19 108.9 . . ? Cl18 C19 H19 108.9 . . ? C22 C21 C25 107.4(6) . . ? C22 C21 C26 127.2(7) . . ? C25 C21 C26 125.1(7) . . ? C22 C21 Ir1 71.5(4) . . ? C25 C21 Ir1 71.6(4) . . ? C26 C21 Ir1 127.4(6) . . ? C21 C22 C23 110.0(7) . . ? C21 C22 C27 126.2(7) . . ? C23 C22 C27 123.7(7) . . ? C21 C22 Ir1 70.0(4) . . ? C23 C22 Ir1 70.0(4) . . ? C27 C22 Ir1 123.3(6) . . ? C22 C23 C24 105.8(7) . . ? C22 C23 C28 128.0(7) . . ? C24 C23 C28 126.2(7) . . ? C22 C23 Ir1 70.8(4) . . ? C24 C23 Ir1 70.8(5) . . ? C28 C23 Ir1 125.6(6) . . ? C25 C24 C23 109.7(7) . . ? C25 C24 C29 125.0(8) . . ? C23 C24 C29 125.4(7) . . ? C25 C24 Ir1 71.5(5) . . ? C23 C24 Ir1 69.7(5) . . ? C29 C24 Ir1 125.7(6) . . ? C24 C25 C21 107.0(7) . . ? C24 C25 C30 127.8(7) . . ? C21 C25 C30 125.2(7) . . ? C24 C25 Ir1 70.2(5) . . ? C21 C25 Ir1 68.6(4) . . ? C30 C25 Ir1 126.8(6) . . ? C21 C26 H26A 109.5 . . ? C21 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C21 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C22 C27 H27A 109.5 . . ? C22 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C22 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C23 C28 H28A 109.5 . . ? C23 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C23 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C24 C29 H29A 109.5 . . ? C24 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C24 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C25 C30 H30A 109.5 . . ? C25 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C25 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 C36 130(2) . . ? C32 C31 C35 107.4(16) . . ? C36 C31 C35 123(2) . . ? C32 C31 Ir2A 73.1(10) . . ? C36 C31 Ir2A 126.3(12) . . ? C35 C31 Ir2A 69.5(10) . . ? C31 C32 C33 106.9(18) . . ? C31 C32 C37 124(2) . . ? C33 C32 C37 129(2) . . ? C31 C32 Ir2A 69.8(10) . . ? C33 C32 Ir2A 69.3(9) . . ? C37 C32 Ir2A 126.5(11) . . ? C34 C33 C32 112.9(18) . . ? C34 C33 C38 128(2) . . ? C32 C33 C38 119(2) . . ? C34 C33 Ir2A 70.9(11) . . ? C32 C33 Ir2A 72.4(9) . . ? C38 C33 Ir2A 124.1(11) . . ? C33 C34 C35 105(2) . . ? C33 C34 C39 125(2) . . ? C35 C34 C39 130(2) . . ? C33 C34 Ir2A 71.5(12) . . ? C35 C34 Ir2A 70.2(11) . . ? C39 C34 Ir2A 128.7(13) . . ? C34 C35 C40 127(2) . . ? C34 C35 C31 108.0(16) . . ? C40 C35 C31 124.4(18) . . ? C34 C35 Ir2A 70.4(11) . . ? C40 C35 Ir2A 128.4(11) . . ? C31 C35 Ir2A 70.1(10) . . ? C31 C36 H36A 109.5 . . ? C31 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C31 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C32 C37 H37A 109.5 . . ? C32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C33 C38 H38A 109.5 . . ? C33 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C33 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C34 C39 H39A 109.5 . . ? C34 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C34 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C35 C40 H40A 109.5 . . ? C35 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C35 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C45 C41 C42 111(3) . . ? C45 C41 C46 123(3) . . ? C42 C41 C46 127(3) . . ? C45 C41 Ir2B 68.3(15) . . ? C42 C41 Ir2B 72.0(17) . . ? C46 C41 Ir2B 124.6(18) . . ? C41 C42 C47 125(4) . . ? C41 C42 C43 102(3) . . ? C47 C42 C43 132(3) . . ? C41 C42 Ir2B 69.5(17) . . ? C47 C42 Ir2B 132(2) . . ? C43 C42 Ir2B 68.4(17) . . ? C44 C43 C42 111(3) . . ? C44 C43 C48 129(4) . . ? C42 C43 C48 120(3) . . ? C44 C43 Ir2B 70.2(16) . . ? C42 C43 Ir2B 71(2) . . ? C48 C43 Ir2B 124(2) . . ? C45 C44 C43 107(3) . . ? C45 C44 C49 125(3) . . ? C43 C44 C49 126(3) . . ? C45 C44 Ir2B 69.6(15) . . ? C43 C44 Ir2B 71.5(19) . . ? C49 C44 Ir2B 134.0(16) . . ? C44 C45 C41 109(3) . . ? C44 C45 C50 123(3) . . ? C41 C45 C50 129(3) . . ? C44 C45 Ir2B 71.8(15) . . ? C41 C45 Ir2B 72.4(16) . . ? C50 C45 Ir2B 123.2(16) . . ? C41 C46 H46A 109.5 . . ? C41 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C41 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C42 C47 H47A 109.5 . . ? C42 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C42 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C43 C48 H48A 109.5 . . ? C43 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C43 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C44 C49 H49A 109.5 . . ? C44 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C44 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C45 C50 H50A 109.5 . . ? C45 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C45 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C35 Ir2A C34 39.4(8) . . ? C35 Ir2A C31 40.4(8) . . ? C34 Ir2A C31 66.9(9) . . ? C35 Ir2A C33 62.8(7) . . ? C34 Ir2A C33 37.6(7) . . ? C31 Ir2A C33 63.2(7) . . ? C35 Ir2A N2 94.4(6) . . ? C34 Ir2A N2 119.2(6) . . ? C31 Ir2A N2 105.4(6) . . ? C33 Ir2A N2 155.8(7) . . ? C35 Ir2A C32 64.3(7) . . ? C34 Ir2A C32 65.4(8) . . ? C31 Ir2A C32 37.0(6) . . ? C33 Ir2A C32 38.3(6) . . ? N2 Ir2A C32 140.6(7) . . ? C35 Ir2A Cl3 144.7(7) . . ? C34 Ir2A Cl3 150.4(6) . . ? C31 Ir2A Cl3 104.8(7) . . ? C33 Ir2A Cl3 112.8(7) . . ? N2 Ir2A Cl3 90.3(3) . . ? C32 Ir2A Cl3 90.6(5) . . ? C35 Ir2A Cl4 125.9(6) . . ? C34 Ir2A Cl4 93.8(7) . . ? C31 Ir2A Cl4 159.9(6) . . ? C33 Ir2A Cl4 98.2(5) . . ? N2 Ir2A Cl4 88.7(3) . . ? C32 Ir2A Cl4 130.7(6) . . ? Cl3 Ir2A Cl4 89.1(2) . . ? C45 Ir2B C44 38.6(9) . . ? C45 Ir2B C43 64.1(12) . . ? C44 Ir2B C43 38.3(12) . . ? C45 Ir2B C41 39.2(11) . . ? C44 Ir2B C41 64.9(12) . . ? C43 Ir2B C41 63.8(13) . . ? C45 Ir2B N2 96.8(9) . . ? C44 Ir2B N2 106.5(9) . . ? C43 Ir2B N2 142.3(12) . . ? C41 Ir2B N2 122.2(11) . . ? C45 Ir2B C42 66.6(12) . . ? C44 Ir2B C42 67.1(12) . . ? C43 Ir2B C42 40.1(14) . . ? C41 Ir2B C42 38.6(11) . . ? N2 Ir2B C42 160.7(11) . . ? C45 Ir2B Cl4 153.7(9) . . ? C44 Ir2B Cl4 115.2(8) . . ? C43 Ir2B Cl4 96.0(11) . . ? C41 Ir2B Cl4 148.1(10) . . ? N2 Ir2B Cl4 89.1(4) . . ? C42 Ir2B Cl4 110.2(10) . . ? C45 Ir2B Cl3 122.8(10) . . ? C44 Ir2B Cl3 157.7(8) . . ? C43 Ir2B Cl3 132.2(12) . . ? C41 Ir2B Cl3 92.8(9) . . ? N2 Ir2B Cl3 85.5(4) . . ? C42 Ir2B Cl3 95.4(10) . . ? Cl4 Ir2B Cl3 83.1(3) . . ? 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 Ir1 N1 2.113(6) . ? Ir1 C21 2.132(7) . ? Ir1 C23 2.141(8) . ? Ir1 C22 2.152(8) . ? Ir1 C24 2.155(8) . ? Ir1 C25 2.173(8) . ? Ir1 Cl1 2.401(2) . ? Ir1 Cl2 2.4165(18) . ? Cl3 Ir2A 2.322(6) . ? Cl3 Ir2B 2.562(9) . ? Cl4 Ir2A 2.408(8) . ? Cl4 Ir2B 2.442(12) . ? Cl5 C11 1.745(8) . ? Cl6 C15 1.759(8) . ? Cl7 C15 1.756(8) . ? Cl8 C15 1.758(8) . ? Cl9 C16 1.755(10) . ? Cl10 C16 1.760(9) . ? Cl11 C16 1.767(10) . ? Cl12 C17 1.754(9) . ? Cl13 C17 1.759(9) . ? Cl14 C17 1.750(9) . ? Cl15 C18 1.747(10) . ? Cl16 C18 1.775(10) . ? Cl17 C18 1.747(9) . ? Cl18 C19 1.761(9) . ? Cl19 C19 1.755(9) . ? Cl20 C19 1.758(10) . ? N1 C5 1.330(9) . ? N1 C1 1.339(9) . ? N2 C8 1.330(9) . ? N2 C9 1.362(10) . ? N2 Ir2B 2.146(12) . ? N2 Ir2A 2.203(9) . ? C1 C2 1.394(10) . ? C1 H1 0.9500 . ? C2 C3 1.386(10) . ? C2 H2 0.9500 . ? C3 C4 1.411(10) . ? C3 C6 1.469(11) . ? C4 C5 1.399(10) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 C7 1.372(11) . ? C6 C14 1.451(11) . ? C7 C8 1.409(11) . ? C7 H7 0.9500 . ? C8 H8 0.9500 . ? C9 C10 1.416(11) . ? C9 C14 1.430(11) . ? C10 C11 1.371(12) . ? C10 H10 0.9500 . ? C11 C12 1.402(12) . ? C12 C13 1.357(11) . ? C12 H12 0.9500 . ? C13 C14 1.429(11) . ? C13 H13 0.9500 . ? C15 H15 1.0000 . ? C16 H16 1.0000 . ? C17 H17 1.0000 . ? C18 H18 1.0000 . ? C19 H19 1.0000 . ? C21 C22 1.413(11) . ? C21 C25 1.466(10) . ? C21 C26 1.509(10) . ? C22 C23 1.441(10) . ? C22 C27 1.519(11) . ? C23 C24 1.452(11) . ? C23 C28 1.497(11) . ? C24 C25 1.420(11) . ? C24 C29 1.504(10) . ? C25 C30 1.490(11) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.40(2) . ? C31 C36 1.49(2) . ? C31 C35 1.50(3) . ? C31 Ir2A 2.176(19) . ? C32 C33 1.44(2) . ? C32 C37 1.45(2) . ? C32 Ir2A 2.218(17) . ? C33 C34 1.40(3) . ? C33 C38 1.50(2) . ? C33 Ir2A 2.176(17) . ? C34 C35 1.46(3) . ? C34 C39 1.50(3) . ? C34 Ir2A 2.17(2) . ? C35 C40 1.50(2) . ? C35 Ir2A 2.167(18) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 C45 1.42(4) . ? C41 C42 1.42(4) . ? C41 C46 1.54(4) . ? C41 Ir2B 2.14(3) . ? C42 C47 1.43(4) . ? C42 C43 1.47(5) . ? C42 Ir2B 2.17(3) . ? C43 C44 1.39(4) . ? C43 C48 1.51(4) . ? C43 Ir2B 2.13(4) . ? C44 C45 1.39(3) . ? C44 C49 1.51(3) . ? C44 Ir2B 2.11(3) . ? C45 C50 1.54(3) . ? C45 Ir2B 2.08(3) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 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 C5 N1 C1 C2 0.5(11) . . . . ? Ir1 N1 C1 C2 171.6(6) . . . . ? N1 C1 C2 C3 1.1(12) . . . . ? C1 C2 C3 C4 -3.0(11) . . . . ? C1 C2 C3 C6 173.8(7) . . . . ? C2 C3 C4 C5 3.4(12) . . . . ? C6 C3 C4 C5 -173.4(7) . . . . ? C1 N1 C5 C4 -0.1(12) . . . . ? Ir1 N1 C5 C4 -171.4(6) . . . . ? C3 C4 C5 N1 -1.9(12) . . . . ? C2 C3 C6 C7 -44.4(11) . . . . ? C4 C3 C6 C7 132.2(8) . . . . ? C2 C3 C6 C14 138.3(8) . . . . ? C4 C3 C6 C14 -45.1(11) . . . . ? C14 C6 C7 C8 1.7(10) . . . . ? C3 C6 C7 C8 -175.7(7) . . . . ? C9 N2 C8 C7 -1.9(10) . . . . ? Ir2B N2 C8 C7 -168.9(6) . . . . ? Ir2A N2 C8 C7 -173.8(6) . . . . ? C6 C7 C8 N2 1.1(11) . . . . ? C8 N2 C9 C10 -177.2(6) . . . . ? Ir2B N2 C9 C10 -10.4(9) . . . . ? Ir2A N2 C9 C10 -6.4(9) . . . . ? C8 N2 C9 C14 -0.2(10) . . . . ? Ir2B N2 C9 C14 166.7(6) . . . . ? Ir2A N2 C9 C14 170.7(5) . . . . ? N2 C9 C10 C11 174.0(6) . . . . ? C14 C9 C10 C11 -3.2(10) . . . . ? C9 C10 C11 C12 2.8(11) . . . . ? C9 C10 C11 Cl5 -175.1(6) . . . . ? C10 C11 C12 C13 -1.4(12) . . . . ? Cl5 C11 C12 C13 176.5(6) . . . . ? C11 C12 C13 C14 0.4(12) . . . . ? C12 C13 C14 C9 -1.0(11) . . . . ? C12 C13 C14 C6 -178.5(7) . . . . ? N2 C9 C14 C13 -174.8(6) . . . . ? C10 C9 C14 C13 2.3(10) . . . . ? N2 C9 C14 C6 2.9(10) . . . . ? C10 C9 C14 C6 180.0(6) . . . . ? C7 C6 C14 C13 174.0(6) . . . . ? C3 C6 C14 C13 -8.6(11) . . . . ? C7 C6 C14 C9 -3.6(10) . . . . ? C3 C6 C14 C9 173.8(6) . . . . ? C25 C21 C22 C23 4.3(9) . . . . ? C26 C21 C22 C23 177.9(8) . . . . ? Ir1 C21 C22 C23 -58.7(6) . . . . ? C25 C21 C22 C27 -179.8(8) . . . . ? C26 C21 C22 C27 -6.2(13) . . . . ? Ir1 C21 C22 C27 117.2(8) . . . . ? C25 C21 C22 Ir1 63.0(5) . . . . ? C26 C21 C22 Ir1 -123.4(8) . . . . ? C21 C22 C23 C24 -3.9(9) . . . . ? C27 C22 C23 C24 -179.9(7) . . . . ? Ir1 C22 C23 C24 -62.6(5) . . . . ? C21 C22 C23 C28 179.3(8) . . . . ? C27 C22 C23 C28 3.3(13) . . . . ? Ir1 C22 C23 C28 120.6(9) . . . . ? C21 C22 C23 Ir1 58.7(6) . . . . ? C27 C22 C23 Ir1 -117.3(8) . . . . ? C22 C23 C24 C25 2.0(9) . . . . ? C28 C23 C24 C25 178.9(8) . . . . ? Ir1 C23 C24 C25 -60.6(6) . . . . ? C22 C23 C24 C29 -177.4(8) . . . . ? C28 C23 C24 C29 -0.5(14) . . . . ? Ir1 C23 C24 C29 120.0(8) . . . . ? C22 C23 C24 Ir1 62.6(5) . . . . ? C28 C23 C24 Ir1 -120.6(8) . . . . ? C23 C24 C25 C21 0.6(9) . . . . ? C29 C24 C25 C21 180.0(8) . . . . ? Ir1 C24 C25 C21 -58.9(5) . . . . ? C23 C24 C25 C30 -178.8(8) . . . . ? C29 C24 C25 C30 0.6(14) . . . . ? Ir1 C24 C25 C30 121.7(9) . . . . ? C23 C24 C25 Ir1 59.5(6) . . . . ? C29 C24 C25 Ir1 -121.1(8) . . . . ? C22 C21 C25 C24 -3.0(9) . . . . ? C26 C21 C25 C24 -176.8(8) . . . . ? Ir1 C21 C25 C24 60.0(6) . . . . ? C22 C21 C25 C30 176.4(8) . . . . ? C26 C21 C25 C30 2.6(13) . . . . ? Ir1 C21 C25 C30 -120.7(8) . . . . ? C22 C21 C25 Ir1 -62.9(5) . . . . ? C26 C21 C25 Ir1 123.3(8) . . . . ? C36 C31 C32 C33 176.9(17) . . . . ? C35 C31 C32 C33 1.8(17) . . . . ? Ir2A C31 C32 C33 -59.6(10) . . . . ? C36 C31 C32 C37 -2(3) . . . . ? C35 C31 C32 C37 -177.4(14) . . . . ? Ir2A C31 C32 C37 121.2(15) . . . . ? C36 C31 C32 Ir2A -123.5(19) . . . . ? C35 C31 C32 Ir2A 61.4(11) . . . . ? C31 C32 C33 C34 0.4(18) . . . . ? C37 C32 C33 C34 179.6(16) . . . . ? Ir2A C32 C33 C34 -59.6(12) . . . . ? C31 C32 C33 C38 179.8(14) . . . . ? C37 C32 C33 C38 -1(2) . . . . ? Ir2A C32 C33 C38 119.8(14) . . . . ? C31 C32 C33 Ir2A 60.0(11) . . . . ? C37 C32 C33 Ir2A -120.8(16) . . . . ? C32 C33 C34 C35 -2.4(19) . . . . ? C38 C33 C34 C35 178.2(15) . . . . ? Ir2A C33 C34 C35 -62.9(12) . . . . ? C32 C33 C34 C39 -174.7(16) . . . . ? C38 C33 C34 C39 6(3) . . . . ? Ir2A C33 C34 C39 124.8(18) . . . . ? C32 C33 C34 Ir2A 60.4(11) . . . . ? C38 C33 C34 Ir2A -118.9(16) . . . . ? C33 C34 C35 C40 -172.4(15) . . . . ? C39 C34 C35 C40 -1(3) . . . . ? Ir2A C34 C35 C40 123.9(16) . . . . ? C33 C34 C35 C31 3.4(19) . . . . ? C39 C34 C35 C31 175.2(16) . . . . ? Ir2A C34 C35 C31 -60.3(11) . . . . ? C33 C34 C35 Ir2A 63.7(12) . . . . ? C39 C34 C35 Ir2A -124.5(19) . . . . ? C32 C31 C35 C34 -3.3(18) . . . . ? C36 C31 C35 C34 -178.9(16) . . . . ? Ir2A C31 C35 C34 60.5(12) . . . . ? C32 C31 C35 C40 172.7(14) . . . . ? C36 C31 C35 C40 -3(2) . . . . ? Ir2A C31 C35 C40 -123.6(15) . . . . ? C32 C31 C35 Ir2A -63.8(11) . . . . ? C36 C31 C35 Ir2A 120.7(16) . . . . ? C45 C41 C42 C47 -175(3) . . . . ? C46 C41 C42 C47 7(5) . . . . ? Ir2B C41 C42 C47 127(3) . . . . ? C45 C41 C42 C43 -4(3) . . . . ? C46 C41 C42 C43 179(2) . . . . ? Ir2B C41 C42 C43 -61.2(18) . . . . ? C45 C41 C42 Ir2B 57.5(19) . . . . ? C46 C41 C42 Ir2B -120(3) . . . . ? C41 C42 C43 C44 3(3) . . . . ? C47 C42 C43 C44 174(3) . . . . ? Ir2B C42 C43 C44 -59(2) . . . . ? C41 C42 C43 C48 -179(3) . . . . ? C47 C42 C43 C48 -8(5) . . . . ? Ir2B C42 C43 C48 119(3) . . . . ? C41 C42 C43 Ir2B 61.9(18) . . . . ? C47 C42 C43 Ir2B -127(3) . . . . ? C42 C43 C44 C45 -1(3) . . . . ? C48 C43 C44 C45 -179(3) . . . . ? Ir2B C43 C44 C45 -60.7(17) . . . . ? C42 C43 C44 C49 -169(2) . . . . ? C48 C43 C44 C49 13(4) . . . . ? Ir2B C43 C44 C49 132(2) . . . . ? C42 C43 C44 Ir2B 60(2) . . . . ? C48 C43 C44 Ir2B -119(3) . . . . ? C43 C44 C45 C41 -2(3) . . . . ? C49 C44 C45 C41 166(2) . . . . ? Ir2B C44 C45 C41 -63.5(18) . . . . ? C43 C44 C45 C50 -180(2) . . . . ? C49 C44 C45 C50 -12(3) . . . . ? Ir2B C44 C45 C50 118(2) . . . . ? C43 C44 C45 Ir2B 62.0(18) . . . . ? C49 C44 C45 Ir2B -130(2) . . . . ? C42 C41 C45 C44 3(3) . . . . ? C46 C41 C45 C44 -179(2) . . . . ? Ir2B C41 C45 C44 63.1(17) . . . . ? C42 C41 C45 C50 -179(2) . . . . ? C46 C41 C45 C50 -1(4) . . . . ? Ir2B C41 C45 C50 -119(2) . . . . ? C42 C41 C45 Ir2B -60(2) . . . . ? C46 C41 C45 Ir2B 118(2) . . . . ?