# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_global data_12zs_ggkm_mb1_0m #TrackingRef '14189_web_deposit_cif_file_0_Jia-QiLi_1348489106.12zs_ggkm_mb1_0m.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C137.25 H94 B2 Cl1.25 F48 Ir2 N4 P2' _chemical_formula_weight 3223.44 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 39.744(5) _cell_length_b 17.785(5) _cell_length_c 19.153(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 104.131(5) _cell_angle_gamma 90.000(5) _cell_volume 13129(5) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.631 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6371 _exptl_absorpt_coefficient_mu 2.196 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.3947 _exptl_absorpt_correction_T_max 0.7786 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 169854 _diffrn_reflns_av_R_equivalents 0.0220 _diffrn_reflns_av_sigmaI/netI 0.0143 _diffrn_reflns_limit_h_min -52 _diffrn_reflns_limit_h_max 49 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.06 _diffrn_reflns_theta_max 28.30 _reflns_number_total 16292 _reflns_number_gt 14199 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+103.5628P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16292 _refine_ls_number_parameters 872 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0443 _refine_ls_R_factor_gt 0.0352 _refine_ls_wR_factor_ref 0.0950 _refine_ls_wR_factor_gt 0.0847 _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_restrained_S_all 1.072 _refine_ls_shift/su_max 0.031 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.61680(8) 0.80803(18) 0.14784(17) 0.0185(6) Uani 1 1 d . . . C2 C 0.63536(9) 0.8159(2) 0.26910(19) 0.0271(7) Uani 1 1 d . . . H2 H 0.6377 0.8060 0.3188 0.032 Uiso 1 1 calc R F . C3 C 0.65254(9) 0.8682(2) 0.24086(19) 0.0275(8) Uani 1 1 d . F . H3 H 0.6695 0.9023 0.2667 0.033 Uiso 1 1 calc R . . C4 C 0.65514(9) 0.90309(19) 0.11375(19) 0.0235(7) Uani 1 1 d . . . H4A H 0.6617 0.9547 0.1313 0.028 Uiso 1 1 calc R F . H4B H 0.6372 0.9070 0.0679 0.028 Uiso 1 1 calc R . . C5 C 0.68651(9) 0.86294(19) 0.10081(18) 0.0212(6) Uani 1 1 d . F . C6 C 0.71870(10) 0.8968(2) 0.1248(2) 0.0276(7) Uani 1 1 d . . . H6 H 0.7201 0.9452 0.1465 0.033 Uiso 1 1 calc R F . C7 C 0.74889(9) 0.8619(2) 0.1180(2) 0.0301(8) Uani 1 1 d . . . H7 H 0.7706 0.8863 0.1346 0.036 Uiso 1 1 calc R . . C8 C 0.74731(9) 0.7912(2) 0.0870(2) 0.0270(7) Uani 1 1 d . . . H8 H 0.7679 0.7663 0.0833 0.032 Uiso 1 1 calc R F . C9 C 0.71525(9) 0.7571(2) 0.06145(18) 0.0218(6) Uani 1 1 d . F . H9 H 0.7141 0.7091 0.0392 0.026 Uiso 1 1 calc R . . C10 C 0.68454(8) 0.79174(18) 0.06767(17) 0.0187(6) Uani 1 1 d . . . C11 C 0.64927(8) 0.72747(18) -0.06339(17) 0.0185(6) Uani 1 1 d . . . C12 C 0.65440(9) 0.65824(19) -0.09346(18) 0.0210(6) Uani 1 1 d . F . H12 H 0.6555 0.6136 -0.0658 0.025 Uiso 1 1 calc R . . C13 C 0.65792(9) 0.6545(2) -0.16397(18) 0.0239(7) Uani 1 1 d . . . H13 H 0.6612 0.6072 -0.1844 0.029 Uiso 1 1 calc R F . C14 C 0.65661(9) 0.7197(2) -0.20460(18) 0.0244(7) Uani 1 1 d . F . H14 H 0.6588 0.7168 -0.2528 0.029 Uiso 1 1 calc R . . C15 C 0.65209(10) 0.7885(2) -0.1751(2) 0.0271(7) Uani 1 1 d . . . H15 H 0.6516 0.8332 -0.2026 0.033 Uiso 1 1 calc R F . C16 C 0.64823(10) 0.7924(2) -0.10488(19) 0.0248(7) Uani 1 1 d . F . H16 H 0.6448 0.8398 -0.0849 0.030 Uiso 1 1 calc R . . C17 C 0.65060(8) 0.64943(17) 0.07239(16) 0.0163(6) Uani 1 1 d . . . C18 C 0.67376(8) 0.64032(19) 0.13944(17) 0.0197(6) Uani 1 1 d . F . H18 H 0.6889 0.6803 0.1595 0.024 Uiso 1 1 calc R . . C19 C 0.67492(9) 0.5734(2) 0.17713(18) 0.0226(7) Uani 1 1 d . . . H19 H 0.6907 0.5680 0.2229 0.027 Uiso 1 1 calc R F . C20 C 0.65314(9) 0.51443(19) 0.14828(18) 0.0232(7) Uani 1 1 d . F . H20 H 0.6540 0.4686 0.1741 0.028 Uiso 1 1 calc R . . C21 C 0.62999(9) 0.52256(19) 0.08134(18) 0.0225(7) Uani 1 1 d . . . H21 H 0.6152 0.4821 0.0613 0.027 Uiso 1 1 calc R F . C22 C 0.62852(8) 0.58969(18) 0.04387(17) 0.0197(6) Uani 1 1 d . F . H22 H 0.6124 0.5952 -0.0015 0.024 Uiso 1 1 calc R . . C23 C 0.56674(10) 0.8041(2) -0.07124(19) 0.0296(8) Uani 1 1 d . . . H23 H 0.5832 0.8083 -0.1030 0.036 Uiso 1 1 calc R A 1 C24 C 0.56063(9) 0.7306(2) -0.05233(19) 0.0286(8) Uani 1 1 d . F . H24 H 0.5735 0.6917 -0.0733 0.034 Uiso 1 1 calc R B 1 C25 C 0.52782(10) 0.7017(2) -0.0356(2) 0.0364(9) Uani 1 1 d . . . H25A H 0.5328 0.6528 -0.0105 0.044 Uiso 1 1 calc R F . H25B H 0.5103 0.6928 -0.0814 0.044 Uiso 1 1 calc R . . C26 C 0.51242(10) 0.7555(2) 0.0112(2) 0.0325(8) Uani 1 1 d . . . H26A H 0.4969 0.7918 -0.0203 0.039 Uiso 1 1 calc R . . H26B H 0.4983 0.7262 0.0375 0.039 Uiso 1 1 calc R . . C27 C 0.54027(9) 0.7984(2) 0.0650(2) 0.0243(7) Uani 1 1 d . . . H27 H 0.5400 0.7888 0.1164 0.029 Uiso 1 1 calc R C 1 C28 C 0.55281(9) 0.8688(2) 0.0535(2) 0.0260(7) Uani 1 1 d . F . H28 H 0.5596 0.9003 0.0980 0.031 Uiso 1 1 calc R D 1 C29 C 0.54200(11) 0.9139(2) -0.0148(2) 0.0331(8) Uani 1 1 d . . . H29A H 0.5590 0.9549 -0.0138 0.040 Uiso 1 1 calc R F . H29B H 0.5191 0.9373 -0.0171 0.040 Uiso 1 1 calc R . . C30 C 0.53956(11) 0.8658(2) -0.0826(2) 0.0346(9) Uani 1 1 d . . . H30A H 0.5162 0.8428 -0.0969 0.042 Uiso 1 1 calc R . . H30B H 0.5424 0.8988 -0.1224 0.042 Uiso 1 1 calc R . . C31 C 0.59007(9) 0.71987(19) 0.21925(17) 0.0212(6) Uani 1 1 d . . . C32 C 0.58739(9) 0.6561(2) 0.17716(18) 0.0232(7) Uani 1 1 d . . . H32 H 0.6014 0.6504 0.1439 0.028 Uiso 1 1 calc R . . C33 C 0.56387(9) 0.6004(2) 0.1840(2) 0.0278(7) Uani 1 1 d . . . H33 H 0.5616 0.5566 0.1549 0.033 Uiso 1 1 calc R F . C34 C 0.54374(10) 0.6086(2) 0.2332(2) 0.0315(8) Uani 1 1 d . . . H34 H 0.5278 0.5702 0.2379 0.038 Uiso 1 1 calc R . . C35 C 0.54670(10) 0.6725(3) 0.2755(2) 0.0330(9) Uani 1 1 d . . . H35 H 0.5328 0.6779 0.3090 0.040 Uiso 1 1 calc R F . C36 C 0.56993(10) 0.7288(2) 0.26898(19) 0.0286(8) Uani 1 1 d . . . H36 H 0.5721 0.7727 0.2980 0.034 Uiso 1 1 calc R . . C37 C 0.61038(8) 0.32324(17) -0.00520(16) 0.0167(6) Uani 1 1 d . . . C38 C 0.63308(8) 0.34502(18) -0.04750(17) 0.0186(6) Uani 1 1 d . G . H38 H 0.6540 0.3176 -0.0434 0.022 Uiso 1 1 calc R . . C39 C 0.62599(9) 0.40503(19) -0.09490(17) 0.0216(6) Uani 1 1 d . . . C40 C 0.59584(10) 0.44717(19) -0.10287(18) 0.0235(7) Uani 1 1 d . G . H40 H 0.5913 0.4892 -0.1344 0.028 Uiso 1 1 calc R . . C41 C 0.57280(9) 0.42547(18) -0.06311(17) 0.0212(6) Uani 1 1 d . . . C42 C 0.57967(8) 0.36432(17) -0.01598(16) 0.0179(6) Uani 1 1 d . G . H42 H 0.5629 0.3503 0.0095 0.021 Uiso 1 1 calc R . . C43 C 0.65177(11) 0.4255(2) -0.1373(2) 0.0298(8) Uani 1 1 d . E . C44 C 0.53983(10) 0.4687(2) -0.0681(2) 0.0286(8) Uani 1 1 d . E . C45 C 0.65909(8) 0.25109(18) 0.09772(16) 0.0168(6) Uani 1 1 d . . . C46 C 0.67310(8) 0.18689(19) 0.13754(17) 0.0192(6) Uani 1 1 d . G . H46 H 0.6599 0.1419 0.1314 0.023 Uiso 1 1 calc R . . C47 C 0.70555(9) 0.18715(19) 0.18530(18) 0.0222(6) Uani 1 1 d . . . C48 C 0.72583(9) 0.2517(2) 0.19622(19) 0.0234(7) Uani 1 1 d . G . H48 H 0.7480 0.2519 0.2290 0.028 Uiso 1 1 calc R . . C49 C 0.71265(9) 0.3157(2) 0.15786(18) 0.0215(6) Uani 1 1 d . . . C50 C 0.68006(8) 0.31546(18) 0.11000(17) 0.0182(6) Uani 1 1 d . G . H50 H 0.6718 0.3604 0.0848 0.022 Uiso 1 1 calc R . . C51 C 0.71971(10) 0.1172(2) 0.2253(2) 0.0322(8) Uani 1 1 d . E . C52 C 0.73318(10) 0.3873(2) 0.1704(2) 0.0292(8) Uani 1 1 d . E . C53 C 0.61263(8) 0.17788(17) -0.00870(16) 0.0165(6) Uani 1 1 d . . . C54 C 0.57851(9) 0.16402(18) -0.04895(17) 0.0198(6) Uani 1 1 d . G . H54 H 0.5603 0.1948 -0.0409 0.024 Uiso 1 1 calc R . . C55 C 0.57055(9) 0.10727(19) -0.09978(18) 0.0222(7) Uani 1 1 d . . . C56 C 0.59647(9) 0.06035(18) -0.11319(17) 0.0217(6) Uani 1 1 d . G . H56 H 0.5911 0.0211 -0.1478 0.026 Uiso 1 1 calc R . . C57 C 0.63014(9) 0.07298(18) -0.07439(17) 0.0188(6) Uani 1 1 d . . . C58 C 0.63812(8) 0.13093(17) -0.02352(16) 0.0171(6) Uani 1 1 d . G . H58 H 0.6616 0.1385 0.0017 0.021 Uiso 1 1 calc R . . C59 C 0.65887(10) 0.02374(19) -0.08564(18) 0.0238(7) Uani 1 1 d . G . C60 C 0.53365(10) 0.0968(2) -0.1406(2) 0.0355(9) Uani 1 1 d . E . C61 C 0.59490(8) 0.24221(18) 0.10415(16) 0.0163(6) Uani 1 1 d . . . C62 C 0.58691(8) 0.30415(19) 0.14279(17) 0.0190(6) Uani 1 1 d . G . H62 H 0.5946 0.3527 0.1329 0.023 Uiso 1 1 calc R . . C63 C 0.56822(9) 0.2970(2) 0.19489(18) 0.0229(7) Uani 1 1 d . . . C64 C 0.55715(9) 0.2270(2) 0.21264(18) 0.0258(7) Uani 1 1 d . G . H64 H 0.5444 0.2219 0.2483 0.031 Uiso 1 1 calc R . . C65 C 0.56541(9) 0.1651(2) 0.17639(18) 0.0229(7) Uani 1 1 d . . . C66 C 0.58336(8) 0.17258(18) 0.12297(17) 0.0187(6) Uani 1 1 d . G . H66 H 0.5880 0.1288 0.0984 0.022 Uiso 1 1 calc R . . C67 C 0.55904(11) 0.3663(2) 0.2311(2) 0.0321(8) Uani 1 1 d . E . C68 C 0.55602(11) 0.0873(2) 0.1957(2) 0.0338(9) Uani 1 1 d . E . N1 N 0.61340(7) 0.77913(16) 0.21137(15) 0.0208(6) Uani 1 1 d . . . N2 N 0.64087(7) 0.86283(16) 0.16687(15) 0.0208(5) Uani 1 1 d . F . F7 F 0.72423(6) 0.43079(12) 0.22020(13) 0.0350(5) Uani 1 1 d . . . F12 F 0.74250(8) 0.08224(16) 0.19480(19) 0.0569(8) Uani 1 1 d . . . F13 F 0.68590(6) 0.06361(13) -0.09556(14) 0.0371(5) Uani 1 1 d . . . F14 F 0.67115(7) -0.02162(13) -0.02908(12) 0.0368(5) Uani 1 1 d . . . F15 F 0.64928(7) -0.02128(13) -0.14308(13) 0.0363(5) Uani 1 1 d . . . F16 F 0.51739(6) 0.16054(13) -0.16186(13) 0.0338(5) Uiso 1 1 d . . . F1A F 0.51297(18) 0.4266(4) -0.0931(4) 0.0269(16) Uiso 0.371(4) 1 d P E 1 F2A F 0.53718(18) 0.4953(4) -0.0006(4) 0.0250(16) Uiso 0.371(4) 1 d P E 1 F3A F 0.53809(17) 0.5315(4) -0.1097(4) 0.0255(14) Uiso 0.371(4) 1 d P E 1 F4A F 0.6452(2) 0.4753(4) -0.1844(4) 0.0268(16) Uiso 0.371(4) 1 d P E 1 F5A F 0.65866(17) 0.3608(3) -0.1736(3) 0.0169(13) Uiso 0.371(4) 1 d P E 1 F6A F 0.6840(2) 0.4454(5) -0.0942(4) 0.0383(18) Uiso 0.371(4) 1 d P E 1 F8A F 0.73326(18) 0.4194(4) 0.1063(4) 0.0250(15) Uiso 0.371(4) 1 d P E 1 F9A F 0.76703(18) 0.3727(4) 0.2065(4) 0.0236(16) Uiso 0.371(4) 1 d P E 1 F10A F 0.69250(18) 0.0695(4) 0.2361(4) 0.0223(15) Uiso 0.371(4) 1 d P E 1 F11A F 0.74252(16) 0.1305(3) 0.2862(3) 0.0189(12) Uiso 0.371(4) 1 d P E 1 F17A F 0.52726(13) 0.0391(3) -0.1829(3) 0.0171(11) Uiso 0.371(4) 1 d P E 1 F18A F 0.51312(11) 0.0736(2) -0.0867(2) 0.0077(9) Uiso 0.371(4) 1 d P E 1 F19A F 0.58524(15) 0.0403(4) 0.2196(4) 0.0257(13) Uiso 0.371(4) 1 d P E 1 F22A F 0.5410(2) 0.3484(4) 0.2822(4) 0.0407(17) Uiso 0.371(4) 1 d P E 1 F20 F 0.54316(8) 0.04474(14) 0.13831(15) 0.0492(7) Uani 1 1 d . E 1 F21 F 0.53169(9) 0.08734(18) 0.23285(17) 0.0592(8) Uani 1 1 d . E 1 F23A F 0.53646(16) 0.4112(4) 0.1824(3) 0.0228(13) Uiso 0.371(4) 1 d P E 1 F24A F 0.5837(2) 0.4046(5) 0.2622(5) 0.052(2) Uiso 0.371(4) 1 d P E 1 P1 P 0.64415(2) 0.74096(5) 0.02806(4) 0.01635(15) Uani 1 1 d . F 1 Ir1 Ir 0.592127(3) 0.786014(7) 0.043373(6) 0.01663(4) Uani 1 1 d . F 1 B1 B 0.61938(9) 0.24955(19) 0.04692(18) 0.0153(6) Uani 1 1 d . G 1 F1B F 0.51150(12) 0.4228(3) -0.0717(3) 0.0348(11) Uiso 0.629(4) 1 d P E 2 F2B F 0.54207(13) 0.5112(3) -0.0103(3) 0.0372(12) Uiso 0.629(4) 1 d P E 2 F3B F 0.53091(13) 0.5120(3) -0.1267(3) 0.0419(11) Uiso 0.629(4) 1 d P E 2 F4B F 0.63533(12) 0.4680(2) -0.1974(2) 0.0287(10) Uiso 0.629(4) 1 d P E 2 F5B F 0.66754(13) 0.3676(3) -0.1587(3) 0.0355(12) Uiso 0.629(4) 1 d P E 2 F6B F 0.67683(12) 0.4694(3) -0.0992(2) 0.0345(10) Uiso 0.629(4) 1 d P E 2 F8B F 0.72610(12) 0.4347(3) 0.1135(2) 0.0309(10) Uiso 0.629(4) 1 d P E 2 F9B F 0.76766(12) 0.3766(3) 0.1873(3) 0.0331(12) Uiso 0.629(4) 1 d P E 2 F10B F 0.69705(12) 0.0631(3) 0.2209(3) 0.0327(12) Uiso 0.629(4) 1 d P E 2 F11B F 0.73237(13) 0.1304(3) 0.2979(3) 0.0416(11) Uiso 0.629(4) 1 d P E 2 F17B F 0.53315(16) 0.0683(4) -0.2093(4) 0.0758(17) Uiso 0.629(4) 1 d P E 2 F18B F 0.51575(17) 0.0570(4) -0.1141(4) 0.0766(18) Uiso 0.629(4) 1 d P E 2 F19B F 0.58208(12) 0.0571(3) 0.2434(3) 0.0454(11) Uiso 0.629(4) 1 d P E 2 F22B F 0.55934(14) 0.3569(3) 0.2995(3) 0.0509(12) Uiso 0.629(4) 1 d P E 2 F23B F 0.53008(14) 0.3976(3) 0.1976(3) 0.0499(13) Uiso 0.629(4) 1 d P E 2 F24B F 0.58467(10) 0.4231(2) 0.2366(2) 0.0346(9) Uiso 0.629(4) 1 d P E 2 Cl1B Cl 0.71891(5) 0.23945(14) -0.05857(12) 0.0554(7) Uani 0.629(4) 1 d PD . 2 C1B C 0.7474(2) 0.2045(5) 0.0160(3) 0.094(5) Uani 0.629(4) 1 d PD . 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0164(14) 0.0187(14) 0.0197(15) -0.0036(12) 0.0033(12) 0.0050(12) C2 0.0255(17) 0.037(2) 0.0172(15) -0.0090(14) 0.0019(13) 0.0017(15) C3 0.0225(17) 0.0346(19) 0.0234(17) -0.0132(14) 0.0016(13) 0.0014(14) C4 0.0247(17) 0.0170(15) 0.0274(17) -0.0047(13) 0.0038(13) -0.0037(13) C5 0.0231(16) 0.0202(15) 0.0205(15) -0.0008(12) 0.0057(12) -0.0024(13) C6 0.0282(18) 0.0253(17) 0.0283(18) -0.0072(14) 0.0051(14) -0.0077(14) C7 0.0207(17) 0.037(2) 0.0314(19) -0.0070(16) 0.0039(14) -0.0083(15) C8 0.0200(16) 0.037(2) 0.0249(17) -0.0036(14) 0.0078(13) -0.0015(14) C9 0.0223(16) 0.0245(16) 0.0199(15) -0.0028(12) 0.0074(13) -0.0016(13) C10 0.0181(15) 0.0214(15) 0.0155(14) -0.0013(11) 0.0021(11) -0.0020(12) C11 0.0188(15) 0.0215(15) 0.0145(14) -0.0007(11) 0.0027(11) -0.0011(12) C12 0.0215(15) 0.0226(16) 0.0186(15) -0.0012(12) 0.0041(12) -0.0017(12) C13 0.0256(17) 0.0268(17) 0.0193(15) -0.0063(13) 0.0055(13) -0.0035(13) C14 0.0218(16) 0.0365(19) 0.0153(15) -0.0008(13) 0.0053(12) -0.0026(14) C15 0.0320(19) 0.0282(18) 0.0220(17) 0.0050(13) 0.0081(14) -0.0010(14) C16 0.0318(18) 0.0224(16) 0.0218(16) -0.0009(13) 0.0096(14) 0.0002(14) C17 0.0182(14) 0.0159(14) 0.0155(14) -0.0011(11) 0.0054(11) 0.0010(11) C18 0.0189(15) 0.0221(15) 0.0179(14) -0.0027(12) 0.0040(12) -0.0009(12) C19 0.0225(16) 0.0263(17) 0.0176(15) 0.0009(12) 0.0021(12) 0.0024(13) C20 0.0288(17) 0.0184(15) 0.0224(16) 0.0025(12) 0.0063(13) 0.0020(13) C21 0.0280(17) 0.0189(15) 0.0204(16) -0.0029(12) 0.0056(13) -0.0023(13) C22 0.0198(15) 0.0213(15) 0.0170(14) -0.0018(12) 0.0026(12) -0.0009(12) C23 0.0273(18) 0.042(2) 0.0161(16) 0.0021(14) -0.0011(13) 0.0052(16) C24 0.0227(17) 0.0352(19) 0.0224(17) -0.0097(14) -0.0054(13) 0.0044(14) C25 0.0257(19) 0.033(2) 0.043(2) -0.0072(17) -0.0063(17) -0.0013(16) C26 0.0205(17) 0.0308(19) 0.042(2) 0.0039(16) -0.0010(15) 0.0011(15) C27 0.0182(15) 0.0292(18) 0.0257(17) 0.0015(13) 0.0061(13) 0.0069(13) C28 0.0237(17) 0.0238(17) 0.0285(18) -0.0012(14) 0.0026(14) 0.0083(13) C29 0.034(2) 0.0249(18) 0.038(2) 0.0079(15) 0.0040(16) 0.0089(15) C30 0.033(2) 0.040(2) 0.0274(19) 0.0112(16) -0.0010(15) 0.0084(17) C31 0.0183(15) 0.0288(17) 0.0159(14) 0.0024(12) 0.0030(12) 0.0030(13) C32 0.0212(16) 0.0282(17) 0.0210(16) 0.0004(13) 0.0067(13) 0.0034(13) C33 0.0260(18) 0.0282(18) 0.0293(18) 0.0019(14) 0.0069(14) 0.0006(14) C34 0.0245(18) 0.039(2) 0.0314(19) 0.0109(16) 0.0080(15) -0.0009(15) C35 0.0269(19) 0.051(2) 0.0237(18) 0.0068(16) 0.0116(15) 0.0035(17) C36 0.0263(18) 0.041(2) 0.0189(16) -0.0005(14) 0.0074(14) 0.0060(15) C37 0.0211(15) 0.0130(13) 0.0140(13) -0.0021(10) 0.0004(11) -0.0030(11) C38 0.0204(15) 0.0171(14) 0.0174(14) -0.0015(11) 0.0026(12) -0.0015(12) C39 0.0292(17) 0.0192(15) 0.0162(14) -0.0006(12) 0.0053(13) -0.0061(13) C40 0.0337(18) 0.0173(15) 0.0172(15) 0.0024(12) 0.0016(13) -0.0013(13) C41 0.0237(16) 0.0189(15) 0.0179(15) -0.0017(12) -0.0012(12) 0.0004(12) C42 0.0200(15) 0.0170(14) 0.0150(14) -0.0008(11) 0.0011(11) -0.0021(12) C43 0.042(2) 0.0261(18) 0.0253(18) 0.0008(14) 0.0149(16) -0.0052(16) C44 0.0300(19) 0.0227(17) 0.0298(18) 0.0053(14) 0.0009(15) 0.0068(14) C45 0.0181(14) 0.0183(15) 0.0143(13) -0.0024(11) 0.0046(11) -0.0007(11) C46 0.0198(15) 0.0191(15) 0.0176(14) -0.0022(12) 0.0023(12) 0.0001(12) C47 0.0229(16) 0.0216(16) 0.0200(15) -0.0019(12) 0.0013(13) 0.0035(13) C48 0.0158(15) 0.0270(17) 0.0246(16) -0.0055(13) -0.0006(12) 0.0022(13) C49 0.0193(15) 0.0239(16) 0.0210(15) -0.0044(13) 0.0044(12) -0.0013(13) C50 0.0193(15) 0.0192(15) 0.0163(14) -0.0017(11) 0.0045(12) -0.0004(12) C51 0.0303(19) 0.0256(18) 0.032(2) -0.0010(15) -0.0093(15) 0.0048(15) C52 0.0229(17) 0.0293(18) 0.0314(19) -0.0014(15) -0.0011(14) -0.0066(14) C53 0.0220(15) 0.0131(13) 0.0134(13) 0.0012(10) 0.0026(11) -0.0006(11) C54 0.0208(15) 0.0164(14) 0.0206(15) -0.0018(12) 0.0021(12) 0.0019(12) C55 0.0242(16) 0.0185(15) 0.0206(15) -0.0034(12) -0.0009(13) -0.0006(12) C56 0.0298(17) 0.0149(14) 0.0181(15) -0.0030(11) 0.0014(13) 0.0001(13) C57 0.0249(16) 0.0157(14) 0.0162(14) 0.0010(11) 0.0062(12) 0.0001(12) C58 0.0196(15) 0.0170(14) 0.0141(13) 0.0010(11) 0.0029(11) 0.0002(11) C59 0.0317(18) 0.0197(15) 0.0210(16) -0.0009(12) 0.0083(14) 0.0023(13) C60 0.0261(19) 0.0241(18) 0.047(2) -0.0099(17) -0.0084(17) -0.0008(15) C61 0.0153(14) 0.0172(14) 0.0146(14) -0.0005(11) 0.0002(11) 0.0001(11) C62 0.0208(15) 0.0193(15) 0.0143(14) 0.0010(11) -0.0005(12) 0.0010(12) C63 0.0224(16) 0.0297(18) 0.0145(14) -0.0013(12) 0.0004(12) 0.0058(13) C64 0.0212(16) 0.040(2) 0.0166(15) 0.0051(14) 0.0049(13) 0.0027(14) C65 0.0207(16) 0.0276(17) 0.0188(15) 0.0054(13) 0.0015(12) -0.0037(13) C66 0.0200(15) 0.0178(14) 0.0171(14) 0.0012(11) 0.0017(12) 0.0001(12) C67 0.035(2) 0.040(2) 0.0202(17) -0.0032(15) 0.0057(15) 0.0111(17) C68 0.034(2) 0.036(2) 0.031(2) 0.0153(16) 0.0067(16) -0.0058(16) N1 0.0190(13) 0.0271(15) 0.0154(12) -0.0045(11) 0.0023(10) 0.0016(11) N2 0.0204(13) 0.0207(13) 0.0208(13) -0.0073(11) 0.0040(11) -0.0002(11) F7 0.0338(12) 0.0240(11) 0.0406(13) -0.0093(9) -0.0034(10) -0.0012(9) F12 0.0456(16) 0.0387(15) 0.084(2) 0.0075(15) 0.0121(15) 0.0220(13) F13 0.0351(12) 0.0308(12) 0.0535(15) -0.0052(11) 0.0262(11) -0.0005(10) F14 0.0457(14) 0.0354(12) 0.0307(12) 0.0109(10) 0.0121(10) 0.0204(11) F15 0.0462(14) 0.0306(12) 0.0324(12) -0.0127(9) 0.0098(10) 0.0091(10) F20 0.0704(19) 0.0281(12) 0.0510(16) 0.0018(11) 0.0185(14) -0.0175(12) F21 0.072(2) 0.0584(18) 0.0610(19) 0.0043(15) 0.0429(16) -0.0243(16) P1 0.0176(4) 0.0165(4) 0.0146(4) -0.0018(3) 0.0031(3) -0.0010(3) Ir1 0.01618(6) 0.01681(6) 0.01528(6) -0.00139(4) 0.00073(4) 0.00112(4) B1 0.0160(15) 0.0150(15) 0.0135(15) -0.0008(12) 0.0007(12) -0.0007(12) Cl1B 0.0281(9) 0.0778(15) 0.0641(13) -0.0224(11) 0.0183(8) -0.0019(9) C1B 0.129(11) 0.082(8) 0.107(9) -0.052(7) 0.094(9) -0.053(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1 N2 1.352(4) . ? C1 N1 1.358(4) . ? C1 Ir1 2.040(3) . ? C2 C3 1.343(6) . ? C2 N1 1.393(4) . ? C2 H2 0.9500 . ? C3 N2 1.383(4) . ? C3 H3 0.9500 . ? C4 N2 1.467(4) . ? C4 C5 1.509(5) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.387(5) . ? C5 C10 1.410(4) . ? C6 C7 1.386(5) . ? C6 H6 0.9500 . ? C7 C8 1.386(5) . ? C7 H7 0.9500 . ? C8 C9 1.387(5) . ? C8 H8 0.9500 . ? C9 C10 1.398(5) . ? C9 H9 0.9500 . ? C10 P1 1.837(3) . ? C11 C12 1.395(5) . ? C11 C16 1.396(5) . ? C11 P1 1.828(3) . ? C12 C13 1.393(5) . ? C12 H12 0.9500 . ? C13 C14 1.390(5) . ? C13 H13 0.9500 . ? C14 C15 1.379(5) . ? C14 H14 0.9500 . ? C15 C16 1.393(5) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C18 1.395(4) . ? C17 C22 1.401(4) . ? C17 P1 1.825(3) . ? C18 C19 1.386(5) . ? C18 H18 0.9500 . ? C19 C20 1.387(5) . ? C19 H19 0.9500 . ? C20 C21 1.391(5) . ? C20 H20 0.9500 . ? C21 C22 1.387(5) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C23 C24 1.394(6) . ? C23 C30 1.518(5) . ? C23 Ir1 2.204(3) . ? C23 H23 1.0000 . ? C24 C25 1.507(6) . ? C24 Ir1 2.186(3) . ? C24 H24 1.0000 . ? C25 C26 1.536(6) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.521(5) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.386(5) . ? C27 Ir1 2.210(3) . ? C27 H27 1.0000 . ? C28 C29 1.505(5) . ? C28 Ir1 2.190(3) . ? C28 H28 1.0000 . ? C29 C30 1.537(6) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.380(5) . ? C31 C36 1.395(5) . ? C31 N1 1.436(4) . ? C32 C33 1.390(5) . ? C32 H32 0.9500 . ? C33 C34 1.385(5) . ? C33 H33 0.9500 . ? C34 C35 1.383(6) . ? C34 H34 0.9500 . ? C35 C36 1.388(6) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.394(4) . ? C37 C38 1.406(4) . ? C37 B1 1.633(5) . ? C38 C39 1.385(4) . ? C38 H38 0.9500 . ? C39 C40 1.390(5) . ? C39 C43 1.500(5) . ? C40 C41 1.381(5) . ? C40 H40 0.9500 . ? C41 C42 1.397(4) . ? C41 C44 1.502(5) . ? C42 H42 0.9500 . ? C43 F4A 1.245(8) . ? C43 F5B 1.321(6) . ? C43 F6B 1.334(6) . ? C43 F6A 1.390(9) . ? C43 F4B 1.398(6) . ? C43 F5A 1.404(7) . ? C44 F1A 1.296(8) . ? C44 F2B 1.326(6) . ? C44 F3B 1.336(6) . ? C44 F3A 1.364(7) . ? C44 F1B 1.379(6) . ? C44 F2A 1.405(8) . ? C45 C50 1.402(4) . ? C45 C46 1.410(4) . ? C45 B1 1.640(5) . ? C46 C47 1.387(5) . ? C46 H46 0.9500 . ? C47 C48 1.388(5) . ? C47 C51 1.497(5) . ? C48 C49 1.386(5) . ? C48 H48 0.9500 . ? C49 C50 1.392(4) . ? C49 C52 1.500(5) . ? C50 H50 0.9500 . ? C51 F10B 1.306(6) . ? C51 F11A 1.311(7) . ? C51 F12 1.344(5) . ? C51 F11B 1.379(6) . ? C51 F10A 1.428(8) . ? C52 F7 1.341(5) . ? C52 F9B 1.343(6) . ? C52 F8B 1.353(6) . ? C52 F8A 1.354(8) . ? C52 F9A 1.379(8) . ? C53 C58 1.395(4) . ? C53 C54 1.408(4) . ? C53 B1 1.641(4) . ? C54 C55 1.384(4) . ? C54 H54 0.9500 . ? C55 C56 1.397(5) . ? C55 C60 1.496(5) . ? C56 C57 1.381(5) . ? C56 H56 0.9500 . ? C57 C58 1.400(4) . ? C57 C59 1.496(5) . ? C58 H58 0.9500 . ? C59 F15 1.339(4) . ? C59 F13 1.339(4) . ? C59 F14 1.343(4) . ? C60 F18B 1.201(8) . ? C60 F17A 1.293(6) . ? C60 F16 1.319(5) . ? C60 F17B 1.406(8) . ? C60 F18A 1.520(7) . ? C61 C66 1.398(4) . ? C61 C62 1.406(4) . ? C61 B1 1.639(5) . ? C62 C63 1.388(5) . ? C62 H62 0.9500 . ? C63 C64 1.389(5) . ? C63 C67 1.504(5) . ? C64 C65 1.383(5) . ? C64 H64 0.9500 . ? C65 C66 1.389(5) . ? C65 C68 1.502(5) . ? C66 H66 0.9500 . ? C67 F24A 1.221(10) . ? C67 F23B 1.298(6) . ? C67 F22B 1.317(6) . ? C67 F23A 1.379(7) . ? C67 F22A 1.385(8) . ? C67 F24B 1.419(6) . ? C68 F19B 1.316(6) . ? C68 F20 1.330(5) . ? C68 F21 1.333(5) . ? C68 F19A 1.413(7) . ? P1 Ir1 2.3018(9) . ? Cl1B C1B 1.707(2) . ? Cl1B C1B 1.709(9) 7_655 ? C1B Cl1B 1.709(9) 7_655 ? C1B C1B 1.760(17) 7_655 ? 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 N2 C1 N1 104.5(3) . . ? N2 C1 Ir1 122.8(2) . . ? N1 C1 Ir1 132.6(2) . . ? C3 C2 N1 106.7(3) . . ? C3 C2 H2 126.7 . . ? N1 C2 H2 126.7 . . ? C2 C3 N2 106.8(3) . . ? C2 C3 H3 126.6 . . ? N2 C3 H3 126.6 . . ? N2 C4 C5 111.0(3) . . ? N2 C4 H4A 109.4 . . ? C5 C4 H4A 109.4 . . ? N2 C4 H4B 109.4 . . ? C5 C4 H4B 109.4 . . ? H4A C4 H4B 108.0 . . ? C6 C5 C10 119.0(3) . . ? C6 C5 C4 118.2(3) . . ? C10 C5 C4 122.8(3) . . ? C7 C6 C5 121.6(3) . . ? C7 C6 H6 119.2 . . ? C5 C6 H6 119.2 . . ? C6 C7 C8 119.9(3) . . ? C6 C7 H7 120.1 . . ? C8 C7 H7 120.1 . . ? C7 C8 C9 119.3(3) . . ? C7 C8 H8 120.4 . . ? C9 C8 H8 120.4 . . ? C8 C9 C10 121.6(3) . . ? C8 C9 H9 119.2 . . ? C10 C9 H9 119.2 . . ? C9 C10 C5 118.7(3) . . ? C9 C10 P1 116.2(2) . . ? C5 C10 P1 125.1(3) . . ? C12 C11 C16 118.8(3) . . ? C12 C11 P1 125.0(3) . . ? C16 C11 P1 116.2(2) . . ? C13 C12 C11 120.1(3) . . ? C13 C12 H12 119.9 . . ? C11 C12 H12 119.9 . . ? C14 C13 C12 120.2(3) . . ? C14 C13 H13 119.9 . . ? C12 C13 H13 119.9 . . ? C15 C14 C13 120.2(3) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C14 C15 C16 119.7(3) . . ? C14 C15 H15 120.2 . . ? C16 C15 H15 120.2 . . ? C15 C16 C11 121.0(3) . . ? C15 C16 H16 119.5 . . ? C11 C16 H16 119.5 . . ? C18 C17 C22 118.7(3) . . ? C18 C17 P1 121.2(2) . . ? C22 C17 P1 119.4(2) . . ? C19 C18 C17 120.6(3) . . ? C19 C18 H18 119.7 . . ? C17 C18 H18 119.7 . . ? C18 C19 C20 120.3(3) . . ? C18 C19 H19 119.9 . . ? C20 C19 H19 119.9 . . ? C19 C20 C21 119.8(3) . . ? C19 C20 H20 120.1 . . ? C21 C20 H20 120.1 . . ? C22 C21 C20 120.1(3) . . ? C22 C21 H21 120.0 . . ? C20 C21 H21 120.0 . . ? C21 C22 C17 120.5(3) . . ? C21 C22 H22 119.7 . . ? C17 C22 H22 119.7 . . ? C24 C23 C30 123.5(4) . . ? C24 C23 Ir1 70.8(2) . . ? C30 C23 Ir1 112.6(3) . . ? C24 C23 H23 114.1 . . ? C30 C23 H23 114.1 . . ? Ir1 C23 H23 114.1 . . ? C23 C24 C25 126.1(3) . . ? C23 C24 Ir1 72.2(2) . . ? C25 C24 Ir1 108.9(3) . . ? C23 C24 H24 113.9 . . ? C25 C24 H24 113.9 . . ? Ir1 C24 H24 113.9 . . ? C24 C25 C26 113.6(3) . . ? C24 C25 H25A 108.8 . . ? C26 C25 H25A 108.8 . . ? C24 C25 H25B 108.8 . . ? C26 C25 H25B 108.8 . . ? H25A C25 H25B 107.7 . . ? C27 C26 C25 112.3(3) . . ? C27 C26 H26A 109.1 . . ? C25 C26 H26A 109.1 . . ? C27 C26 H26B 109.1 . . ? C25 C26 H26B 109.1 . . ? H26A C26 H26B 107.9 . . ? C28 C27 C26 125.1(3) . . ? C28 C27 Ir1 70.8(2) . . ? C26 C27 Ir1 112.4(2) . . ? C28 C27 H27 113.6 . . ? C26 C27 H27 113.6 . . ? Ir1 C27 H27 113.6 . . ? C27 C28 C29 125.7(3) . . ? C27 C28 Ir1 72.5(2) . . ? C29 C28 Ir1 109.9(3) . . ? C27 C28 H28 113.7 . . ? C29 C28 H28 113.7 . . ? Ir1 C28 H28 113.7 . . ? C28 C29 C30 112.5(3) . . ? C28 C29 H29A 109.1 . . ? C30 C29 H29A 109.1 . . ? C28 C29 H29B 109.1 . . ? C30 C29 H29B 109.1 . . ? H29A C29 H29B 107.8 . . ? C23 C30 C29 112.7(3) . . ? C23 C30 H30A 109.1 . . ? C29 C30 H30A 109.1 . . ? C23 C30 H30B 109.1 . . ? C29 C30 H30B 109.1 . . ? H30A C30 H30B 107.8 . . ? C32 C31 C36 121.1(3) . . ? C32 C31 N1 120.1(3) . . ? C36 C31 N1 118.8(3) . . ? C31 C32 C33 119.2(3) . . ? C31 C32 H32 120.4 . . ? C33 C32 H32 120.4 . . ? C34 C33 C32 120.2(4) . . ? C34 C33 H33 119.9 . . ? C32 C33 H33 119.9 . . ? C35 C34 C33 120.3(4) . . ? C35 C34 H34 119.9 . . ? C33 C34 H34 119.9 . . ? C34 C35 C36 120.2(3) . . ? C34 C35 H35 119.9 . . ? C36 C35 H35 119.9 . . ? C35 C36 C31 119.0(4) . . ? C35 C36 H36 120.5 . . ? C31 C36 H36 120.5 . . ? C42 C37 C38 115.6(3) . . ? C42 C37 B1 124.3(3) . . ? C38 C37 B1 119.9(3) . . ? C39 C38 C37 122.3(3) . . ? C39 C38 H38 118.9 . . ? C37 C38 H38 118.9 . . ? C38 C39 C40 121.3(3) . . ? C38 C39 C43 119.1(3) . . ? C40 C39 C43 119.6(3) . . ? C41 C40 C39 117.3(3) . . ? C41 C40 H40 121.3 . . ? C39 C40 H40 121.3 . . ? C40 C41 C42 121.5(3) . . ? C40 C41 C44 120.5(3) . . ? C42 C41 C44 118.0(3) . . ? C37 C42 C41 122.0(3) . . ? C37 C42 H42 119.0 . . ? C41 C42 H42 119.0 . . ? F4A C43 F5B 111.2(5) . . ? F4A C43 F6B 88.7(5) . . ? F5B C43 F6B 106.1(4) . . ? F4A C43 F6A 104.4(6) . . ? F5B C43 F6A 86.8(5) . . ? F6B C43 F6A 21.4(3) . . ? F4A C43 F4B 17.5(4) . . ? F5B C43 F4B 109.1(4) . . ? F6B C43 F4B 105.7(4) . . ? F6A C43 F4B 121.9(5) . . ? F4A C43 F5A 104.9(5) . . ? F5B C43 F5A 17.1(3) . . ? F6B C43 F5A 122.7(5) . . ? F6A C43 F5A 103.9(5) . . ? F4B C43 F5A 98.3(4) . . ? F4A C43 C39 120.9(5) . . ? F5B C43 C39 114.7(4) . . ? F6B C43 C39 111.3(3) . . ? F6A C43 C39 113.1(4) . . ? F4B C43 C39 109.5(4) . . ? F5A C43 C39 108.1(4) . . ? F1A C44 F2B 121.3(5) . . ? F1A C44 F3B 89.8(5) . . ? F2B C44 F3B 108.8(4) . . ? F1A C44 F3A 109.7(5) . . ? F2B C44 F3A 90.2(4) . . ? F3B C44 F3A 21.8(3) . . ? F1A C44 F1B 18.3(3) . . ? F2B C44 F1B 105.5(4) . . ? F3B C44 F1B 104.7(4) . . ? F3A C44 F1B 122.1(4) . . ? F1A C44 F2A 107.2(5) . . ? F2B C44 F2A 17.0(3) . . ? F3B C44 F2A 121.0(5) . . ? F3A C44 F2A 104.9(5) . . ? F1B C44 F2A 90.1(4) . . ? F1A C44 C41 110.8(4) . . ? F2B C44 C41 111.0(3) . . ? F3B C44 C41 113.4(4) . . ? F3A C44 C41 112.0(4) . . ? F1B C44 C41 112.9(3) . . ? F2A C44 C41 112.0(4) . . ? C50 C45 C46 115.5(3) . . ? C50 C45 B1 124.1(3) . . ? C46 C45 B1 120.2(3) . . ? C47 C46 C45 122.3(3) . . ? C47 C46 H46 118.8 . . ? C45 C46 H46 118.8 . . ? C46 C47 C48 120.9(3) . . ? C46 C47 C51 120.5(3) . . ? C48 C47 C51 118.5(3) . . ? C49 C48 C47 117.9(3) . . ? C49 C48 H48 121.0 . . ? C47 C48 H48 121.0 . . ? C48 C49 C50 121.1(3) . . ? C48 C49 C52 119.5(3) . . ? C50 C49 C52 119.3(3) . . ? C49 C50 C45 122.2(3) . . ? C49 C50 H50 118.9 . . ? C45 C50 H50 118.9 . . ? F10B C51 F11A 120.4(5) . . ? F10B C51 F12 99.1(4) . . ? F11A C51 F12 94.4(4) . . ? F10B C51 F11B 105.5(4) . . ? F11A C51 F11B 21.6(3) . . ? F12 C51 F11B 113.5(4) . . ? F10B C51 F10A 15.8(3) . . ? F11A C51 F10A 111.3(5) . . ? F12 C51 F10A 113.8(4) . . ? F11B C51 F10A 93.4(4) . . ? F10B C51 C47 114.3(4) . . ? F11A C51 C47 113.4(4) . . ? F12 C51 C47 111.7(3) . . ? F11B C51 C47 111.9(3) . . ? F10A C51 C47 111.3(4) . . ? F7 C52 F9B 110.1(3) . . ? F7 C52 F8B 100.0(3) . . ? F9B C52 F8B 106.4(4) . . ? F7 C52 F8A 117.5(4) . . ? F9B C52 F8A 92.9(4) . . ? F8B C52 F8A 18.7(3) . . ? F7 C52 F9A 98.5(4) . . ? F9B C52 F9A 16.0(3) . . ? F8B C52 F9A 120.4(5) . . ? F8A C52 F9A 108.4(5) . . ? F7 C52 C49 112.1(3) . . ? F9B C52 C49 113.7(4) . . ? F8B C52 C49 113.7(3) . . ? F8A C52 C49 109.5(4) . . ? F9A C52 C49 110.3(4) . . ? C58 C53 C54 115.7(3) . . ? C58 C53 B1 125.8(3) . . ? C54 C53 B1 118.3(3) . . ? C55 C54 C53 122.5(3) . . ? C55 C54 H54 118.8 . . ? C53 C54 H54 118.8 . . ? C54 C55 C56 120.8(3) . . ? C54 C55 C60 119.0(3) . . ? C56 C55 C60 120.2(3) . . ? C57 C56 C55 117.7(3) . . ? C57 C56 H56 121.1 . . ? C55 C56 H56 121.1 . . ? C56 C57 C58 121.3(3) . . ? C56 C57 C59 120.0(3) . . ? C58 C57 C59 118.7(3) . . ? C53 C58 C57 122.0(3) . . ? C53 C58 H58 119.0 . . ? C57 C58 H58 119.0 . . ? F15 C59 F13 106.1(3) . . ? F15 C59 F14 106.1(3) . . ? F13 C59 F14 106.6(3) . . ? F15 C59 C57 113.2(3) . . ? F13 C59 C57 112.2(3) . . ? F14 C59 C57 112.0(3) . . ? F18B C60 F17A 75.6(5) . . ? F18B C60 F16 109.9(5) . . ? F17A C60 F16 118.8(4) . . ? F18B C60 F17B 108.0(5) . . ? F17A C60 F17B 34.1(3) . . ? F16 C60 F17B 97.3(4) . . ? F18B C60 C55 117.3(5) . . ? F17A C60 C55 116.3(4) . . ? F16 C60 C55 113.5(3) . . ? F17B C60 C55 108.8(4) . . ? F18B C60 F18A 23.3(4) . . ? F17A C60 F18A 98.8(4) . . ? F16 C60 F18A 98.0(3) . . ? F17B C60 F18A 130.5(4) . . ? C55 C60 F18A 107.4(3) . . ? C66 C61 C62 115.3(3) . . ? C66 C61 B1 121.9(3) . . ? C62 C61 B1 122.5(3) . . ? C63 C62 C61 122.4(3) . . ? C63 C62 H62 118.8 . . ? C61 C62 H62 118.8 . . ? C62 C63 C64 121.0(3) . . ? C62 C63 C67 119.3(3) . . ? C64 C63 C67 119.7(3) . . ? C65 C64 C63 117.5(3) . . ? C65 C64 H64 121.2 . . ? C63 C64 H64 121.2 . . ? C64 C65 C66 121.4(3) . . ? C64 C65 C68 120.4(3) . . ? C66 C65 C68 118.2(3) . . ? C65 C66 C61 122.3(3) . . ? C65 C66 H66 118.8 . . ? C61 C66 H66 118.8 . . ? F24A C67 F23B 120.8(6) . . ? F24A C67 F22B 77.0(6) . . ? F23B C67 F22B 109.8(4) . . ? F24A C67 F23A 108.6(6) . . ? F23B C67 F23A 21.0(3) . . ? F22B C67 F23A 126.4(5) . . ? F24A C67 F22A 106.1(6) . . ? F23B C67 F22A 84.2(5) . . ? F22B C67 F22A 31.6(3) . . ? F23A C67 F22A 104.3(5) . . ? F24A C67 F24B 24.8(4) . . ? F23B C67 F24B 105.4(4) . . ? F22B C67 F24B 100.7(4) . . ? F23A C67 F24B 88.6(4) . . ? F22A C67 F24B 126.7(5) . . ? F24A C67 C63 115.2(5) . . ? F23B C67 C63 114.1(4) . . ? F22B C67 C63 114.2(4) . . ? F23A C67 C63 110.7(4) . . ? F22A C67 C63 111.3(4) . . ? F24B C67 C63 111.5(3) . . ? F19B C68 F20 114.8(4) . . ? F19B C68 F21 100.4(4) . . ? F20 C68 F21 105.0(3) . . ? F19B C68 F19A 24.3(3) . . ? F20 C68 F19A 92.9(4) . . ? F21 C68 F19A 118.2(4) . . ? F19B C68 C65 110.2(4) . . ? F20 C68 C65 112.9(3) . . ? F21 C68 C65 112.8(4) . . ? F19A C68 C65 113.0(4) . . ? C1 N1 C2 110.7(3) . . ? C1 N1 C31 125.5(3) . . ? C2 N1 C31 123.8(3) . . ? C1 N2 C3 111.4(3) . . ? C1 N2 C4 122.2(3) . . ? C3 N2 C4 126.0(3) . . ? C17 P1 C11 107.03(14) . . ? C17 P1 C10 103.72(15) . . ? C11 P1 C10 99.77(15) . . ? C17 P1 Ir1 106.25(10) . . ? C11 P1 Ir1 118.77(11) . . ? C10 P1 Ir1 119.86(11) . . ? C1 Ir1 C24 161.59(15) . . ? C1 Ir1 C28 88.10(13) . . ? C24 Ir1 C28 95.89(14) . . ? C1 Ir1 C23 160.46(15) . . ? C24 Ir1 C23 37.03(15) . . ? C28 Ir1 C23 80.03(14) . . ? C1 Ir1 C27 92.50(13) . . ? C24 Ir1 C27 80.39(14) . . ? C28 Ir1 C27 36.71(14) . . ? C23 Ir1 C27 87.22(14) . . ? C1 Ir1 P1 87.72(9) . . ? C24 Ir1 P1 94.84(10) . . ? C28 Ir1 P1 158.10(10) . . ? C23 Ir1 P1 97.52(11) . . ? C27 Ir1 P1 165.05(10) . . ? C37 B1 C61 113.3(3) . . ? C37 B1 C45 112.6(3) . . ? C61 B1 C45 104.3(2) . . ? C37 B1 C53 104.5(2) . . ? C61 B1 C53 110.0(2) . . ? C45 B1 C53 112.3(3) . . ? C1B Cl1B C1B 62.0(5) . 7_655 ? Cl1B C1B Cl1B 118.0(5) . 7_655 ? Cl1B C1B C1B 59.06(18) . 7_655 ? Cl1B C1B C1B 58.9(5) 7_655 7_655 ? 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 N1 C2 C3 N2 0.2(4) . . . . ? N2 C4 C5 C6 -111.0(3) . . . . ? N2 C4 C5 C10 66.9(4) . . . . ? C10 C5 C6 C7 -1.0(5) . . . . ? C4 C5 C6 C7 176.9(3) . . . . ? C5 C6 C7 C8 -0.4(6) . . . . ? C6 C7 C8 C9 1.6(6) . . . . ? C7 C8 C9 C10 -1.4(5) . . . . ? C8 C9 C10 C5 0.0(5) . . . . ? C8 C9 C10 P1 177.7(3) . . . . ? C6 C5 C10 C9 1.2(5) . . . . ? C4 C5 C10 C9 -176.6(3) . . . . ? C6 C5 C10 P1 -176.3(3) . . . . ? C4 C5 C10 P1 5.9(5) . . . . ? C16 C11 C12 C13 -0.9(5) . . . . ? P1 C11 C12 C13 179.9(3) . . . . ? C11 C12 C13 C14 0.5(5) . . . . ? C12 C13 C14 C15 0.5(5) . . . . ? C13 C14 C15 C16 -1.1(6) . . . . ? C14 C15 C16 C11 0.7(6) . . . . ? C12 C11 C16 C15 0.2(5) . . . . ? P1 C11 C16 C15 179.6(3) . . . . ? C22 C17 C18 C19 0.0(5) . . . . ? P1 C17 C18 C19 170.9(3) . . . . ? C17 C18 C19 C20 0.4(5) . . . . ? C18 C19 C20 C21 -0.2(5) . . . . ? C19 C20 C21 C22 -0.5(5) . . . . ? C20 C21 C22 C17 1.0(5) . . . . ? C18 C17 C22 C21 -0.7(5) . . . . ? P1 C17 C22 C21 -171.8(3) . . . . ? C30 C23 C24 C25 -4.2(6) . . . . ? Ir1 C23 C24 C25 100.7(4) . . . . ? C30 C23 C24 Ir1 -104.9(3) . . . . ? C23 C24 C25 C26 -42.1(5) . . . . ? Ir1 C24 C25 C26 39.2(4) . . . . ? C24 C25 C26 C27 -33.9(5) . . . . ? C25 C26 C27 C28 93.1(4) . . . . ? C25 C26 C27 Ir1 11.4(4) . . . . ? C26 C27 C28 C29 -2.1(6) . . . . ? Ir1 C27 C28 C29 102.3(4) . . . . ? C26 C27 C28 Ir1 -104.3(3) . . . . ? C27 C28 C29 C30 -43.7(5) . . . . ? Ir1 C28 C29 C30 38.5(4) . . . . ? C24 C23 C30 C29 95.1(5) . . . . ? Ir1 C23 C30 C29 13.9(4) . . . . ? C28 C29 C30 C23 -34.8(5) . . . . ? C36 C31 C32 C33 0.8(5) . . . . ? N1 C31 C32 C33 -178.0(3) . . . . ? C31 C32 C33 C34 -0.8(5) . . . . ? C32 C33 C34 C35 0.5(6) . . . . ? C33 C34 C35 C36 -0.2(6) . . . . ? C34 C35 C36 C31 0.2(6) . . . . ? C32 C31 C36 C35 -0.5(5) . . . . ? N1 C31 C36 C35 178.3(3) . . . . ? C42 C37 C38 C39 2.2(4) . . . . ? B1 C37 C38 C39 177.2(3) . . . . ? C37 C38 C39 C40 0.2(5) . . . . ? C37 C38 C39 C43 179.1(3) . . . . ? C38 C39 C40 C41 -1.8(5) . . . . ? C43 C39 C40 C41 179.3(3) . . . . ? C39 C40 C41 C42 0.9(5) . . . . ? C39 C40 C41 C44 179.3(3) . . . . ? C38 C37 C42 C41 -3.1(4) . . . . ? B1 C37 C42 C41 -177.8(3) . . . . ? C40 C41 C42 C37 1.6(5) . . . . ? C44 C41 C42 C37 -176.8(3) . . . . ? C38 C39 C43 F4A 174.5(5) . . . . ? C40 C39 C43 F4A -6.6(6) . . . . ? C38 C39 C43 F5B 36.8(5) . . . . ? C40 C39 C43 F5B -144.3(4) . . . . ? C38 C39 C43 F6B -83.7(4) . . . . ? C40 C39 C43 F6B 95.2(4) . . . . ? C38 C39 C43 F6A -60.7(6) . . . . ? C40 C39 C43 F6A 118.2(5) . . . . ? C38 C39 C43 F4B 159.8(3) . . . . ? C40 C39 C43 F4B -21.2(5) . . . . ? C38 C39 C43 F5A 53.8(5) . . . . ? C40 C39 C43 F5A -127.3(4) . . . . ? C40 C41 C44 F1A 117.7(5) . . . . ? C42 C41 C44 F1A -63.9(5) . . . . ? C40 C41 C44 F2B -104.4(4) . . . . ? C42 C41 C44 F2B 74.0(5) . . . . ? C40 C41 C44 F3B 18.5(5) . . . . ? C42 C41 C44 F3B -163.1(4) . . . . ? C40 C41 C44 F3A -5.2(6) . . . . ? C42 C41 C44 F3A 173.2(4) . . . . ? C40 C41 C44 F1B 137.3(4) . . . . ? C42 C41 C44 F1B -44.2(5) . . . . ? C40 C41 C44 F2A -122.7(5) . . . . ? C42 C41 C44 F2A 55.7(5) . . . . ? C50 C45 C46 C47 -0.4(5) . . . . ? B1 C45 C46 C47 -175.1(3) . . . . ? C45 C46 C47 C48 0.2(5) . . . . ? C45 C46 C47 C51 -178.7(3) . . . . ? C46 C47 C48 C49 -0.1(5) . . . . ? C51 C47 C48 C49 178.9(3) . . . . ? C47 C48 C49 C50 0.2(5) . . . . ? C47 C48 C49 C52 177.5(3) . . . . ? C48 C49 C50 C45 -0.4(5) . . . . ? C52 C49 C50 C45 -177.8(3) . . . . ? C46 C45 C50 C49 0.5(5) . . . . ? B1 C45 C50 C49 175.0(3) . . . . ? C46 C47 C51 F10B -11.5(6) . . . . ? C48 C47 C51 F10B 169.6(4) . . . . ? C46 C47 C51 F11A -154.7(4) . . . . ? C48 C47 C51 F11A 26.4(6) . . . . ? C46 C47 C51 F12 100.1(4) . . . . ? C48 C47 C51 F12 -78.9(4) . . . . ? C46 C47 C51 F11B -131.3(4) . . . . ? C48 C47 C51 F11B 49.7(5) . . . . ? C46 C47 C51 F10A -28.3(6) . . . . ? C48 C47 C51 F10A 152.7(4) . . . . ? C48 C49 C52 F7 -93.1(4) . . . . ? C50 C49 C52 F7 84.3(4) . . . . ? C48 C49 C52 F9B 32.4(5) . . . . ? C50 C49 C52 F9B -150.1(4) . . . . ? C48 C49 C52 F8B 154.4(4) . . . . ? C50 C49 C52 F8B -28.2(5) . . . . ? C48 C49 C52 F8A 134.7(5) . . . . ? C50 C49 C52 F8A -47.8(5) . . . . ? C48 C49 C52 F9A 15.6(6) . . . . ? C50 C49 C52 F9A -167.0(4) . . . . ? C58 C53 C54 C55 0.3(5) . . . . ? B1 C53 C54 C55 176.7(3) . . . . ? C53 C54 C55 C56 0.3(5) . . . . ? C53 C54 C55 C60 -179.5(3) . . . . ? C54 C55 C56 C57 -0.4(5) . . . . ? C60 C55 C56 C57 179.4(3) . . . . ? C55 C56 C57 C58 -0.2(5) . . . . ? C55 C56 C57 C59 179.0(3) . . . . ? C54 C53 C58 C57 -1.0(4) . . . . ? B1 C53 C58 C57 -177.0(3) . . . . ? C56 C57 C58 C53 0.9(5) . . . . ? C59 C57 C58 C53 -178.3(3) . . . . ? C56 C57 C59 F15 11.0(4) . . . . ? C58 C57 C59 F15 -169.8(3) . . . . ? C56 C57 C59 F13 131.0(3) . . . . ? C58 C57 C59 F13 -49.7(4) . . . . ? C56 C57 C59 F14 -109.1(4) . . . . ? C58 C57 C59 F14 70.2(4) . . . . ? C54 C55 C60 F18B -87.6(6) . . . . ? C56 C55 C60 F18B 92.6(6) . . . . ? C54 C55 C60 F17A -174.3(4) . . . . ? C56 C55 C60 F17A 5.9(6) . . . . ? C54 C55 C60 F16 42.5(5) . . . . ? C56 C55 C60 F16 -137.4(4) . . . . ? C54 C55 C60 F17B 149.5(4) . . . . ? C56 C55 C60 F17B -30.3(6) . . . . ? C54 C55 C60 F18A -64.7(4) . . . . ? C56 C55 C60 F18A 115.4(4) . . . . ? C66 C61 C62 C63 -1.4(5) . . . . ? B1 C61 C62 C63 -175.4(3) . . . . ? C61 C62 C63 C64 1.6(5) . . . . ? C61 C62 C63 C67 -176.7(3) . . . . ? C62 C63 C64 C65 -0.1(5) . . . . ? C67 C63 C64 C65 178.2(3) . . . . ? C63 C64 C65 C66 -1.5(5) . . . . ? C63 C64 C65 C68 176.6(3) . . . . ? C64 C65 C66 C61 1.8(5) . . . . ? C68 C65 C66 C61 -176.3(3) . . . . ? C62 C61 C66 C65 -0.3(5) . . . . ? B1 C61 C66 C65 173.7(3) . . . . ? C62 C63 C67 F24A -58.2(7) . . . . ? C64 C63 C67 F24A 123.4(6) . . . . ? C62 C63 C67 F23B 87.9(5) . . . . ? C64 C63 C67 F23B -90.5(5) . . . . ? C62 C63 C67 F22B -144.7(4) . . . . ? C64 C63 C67 F22B 36.9(5) . . . . ? C62 C63 C67 F23A 65.5(5) . . . . ? C64 C63 C67 F23A -112.9(5) . . . . ? C62 C63 C67 F22A -178.9(5) . . . . ? C64 C63 C67 F22A 2.7(6) . . . . ? C62 C63 C67 F24B -31.5(5) . . . . ? C64 C63 C67 F24B 150.2(4) . . . . ? C64 C65 C68 F19B -93.1(5) . . . . ? C66 C65 C68 F19B 85.0(5) . . . . ? C64 C65 C68 F20 137.0(4) . . . . ? C66 C65 C68 F20 -44.9(5) . . . . ? C64 C65 C68 F21 18.1(5) . . . . ? C66 C65 C68 F21 -163.7(3) . . . . ? C64 C65 C68 F19A -119.2(5) . . . . ? C66 C65 C68 F19A 59.0(5) . . . . ? N2 C1 N1 C2 -0.2(4) . . . . ? Ir1 C1 N1 C2 -177.0(3) . . . . ? N2 C1 N1 C31 178.7(3) . . . . ? Ir1 C1 N1 C31 1.9(5) . . . . ? C3 C2 N1 C1 0.0(4) . . . . ? C3 C2 N1 C31 -178.9(3) . . . . ? C32 C31 N1 C1 45.6(5) . . . . ? C36 C31 N1 C1 -133.2(3) . . . . ? C32 C31 N1 C2 -135.7(3) . . . . ? C36 C31 N1 C2 45.5(5) . . . . ? N1 C1 N2 C3 0.3(4) . . . . ? Ir1 C1 N2 C3 177.5(2) . . . . ? N1 C1 N2 C4 173.0(3) . . . . ? Ir1 C1 N2 C4 -9.7(4) . . . . ? C2 C3 N2 C1 -0.3(4) . . . . ? C2 C3 N2 C4 -172.7(3) . . . . ? C5 C4 N2 C1 -88.7(4) . . . . ? C5 C4 N2 C3 82.9(4) . . . . ? C18 C17 P1 C11 128.8(3) . . . . ? C22 C17 P1 C11 -60.4(3) . . . . ? C18 C17 P1 C10 23.9(3) . . . . ? C22 C17 P1 C10 -165.3(3) . . . . ? C18 C17 P1 Ir1 -103.4(3) . . . . ? C22 C17 P1 Ir1 67.5(3) . . . . ? C12 C11 P1 C17 4.5(3) . . . . ? C16 C11 P1 C17 -174.7(3) . . . . ? C12 C11 P1 C10 112.3(3) . . . . ? C16 C11 P1 C10 -67.0(3) . . . . ? C12 C11 P1 Ir1 -115.6(3) . . . . ? C16 C11 P1 Ir1 65.1(3) . . . . ? C9 C10 P1 C17 56.2(3) . . . . ? C5 C10 P1 C17 -126.2(3) . . . . ? C9 C10 P1 C11 -54.1(3) . . . . ? C5 C10 P1 C11 123.5(3) . . . . ? C9 C10 P1 Ir1 174.4(2) . . . . ? C5 C10 P1 Ir1 -8.0(3) . . . . ? N2 C1 Ir1 C24 168.2(3) . . . . ? N1 C1 Ir1 C24 -15.5(6) . . . . ? N2 C1 Ir1 C28 -88.8(3) . . . . ? N1 C1 Ir1 C28 87.5(3) . . . . ? N2 C1 Ir1 C23 -36.5(5) . . . . ? N1 C1 Ir1 C23 139.8(4) . . . . ? N2 C1 Ir1 C27 -125.3(3) . . . . ? N1 C1 Ir1 C27 51.1(3) . . . . ? N2 C1 Ir1 P1 69.7(3) . . . . ? N1 C1 Ir1 P1 -114.0(3) . . . . ? C23 C24 Ir1 C1 166.6(4) . . . . ? C25 C24 Ir1 C1 43.6(5) . . . . ? C23 C24 Ir1 C28 64.8(2) . . . . ? C25 C24 Ir1 C28 -58.2(3) . . . . ? C25 C24 Ir1 C23 -123.0(4) . . . . ? C23 C24 Ir1 C27 98.2(2) . . . . ? C25 C24 Ir1 C27 -24.8(3) . . . . ? C23 C24 Ir1 P1 -96.1(2) . . . . ? C25 C24 Ir1 P1 141.0(3) . . . . ? C27 C28 Ir1 C1 -96.8(2) . . . . ? C29 C28 Ir1 C1 140.8(3) . . . . ? C27 C28 Ir1 C24 65.2(2) . . . . ? C29 C28 Ir1 C24 -57.2(3) . . . . ? C27 C28 Ir1 C23 98.8(2) . . . . ? C29 C28 Ir1 C23 -23.6(3) . . . . ? C29 C28 Ir1 C27 -122.4(4) . . . . ? C27 C28 Ir1 P1 -175.8(2) . . . . ? C29 C28 Ir1 P1 61.7(4) . . . . ? C24 C23 Ir1 C1 -167.3(3) . . . . ? C30 C23 Ir1 C1 -48.1(6) . . . . ? C30 C23 Ir1 C24 119.2(4) . . . . ? C24 C23 Ir1 C28 -114.0(2) . . . . ? C30 C23 Ir1 C28 5.3(3) . . . . ? C24 C23 Ir1 C27 -77.7(2) . . . . ? C30 C23 Ir1 C27 41.6(3) . . . . ? C24 C23 Ir1 P1 88.1(2) . . . . ? C30 C23 Ir1 P1 -152.7(3) . . . . ? C28 C27 Ir1 C1 83.4(2) . . . . ? C26 C27 Ir1 C1 -155.5(3) . . . . ? C28 C27 Ir1 C24 -113.6(2) . . . . ? C26 C27 Ir1 C24 7.4(3) . . . . ? C26 C27 Ir1 C28 121.0(4) . . . . ? C28 C27 Ir1 C23 -77.0(2) . . . . ? C26 C27 Ir1 C23 44.0(3) . . . . ? C28 C27 Ir1 P1 174.0(3) . . . . ? C26 C27 Ir1 P1 -65.0(5) . . . . ? C17 P1 Ir1 C1 74.69(14) . . . . ? C11 P1 Ir1 C1 -164.77(16) . . . . ? C10 P1 Ir1 C1 -42.19(15) . . . . ? C17 P1 Ir1 C24 -87.04(15) . . . . ? C11 P1 Ir1 C24 33.49(16) . . . . ? C10 P1 Ir1 C24 156.08(16) . . . . ? C17 P1 Ir1 C28 153.8(3) . . . . ? C11 P1 Ir1 C28 -85.6(3) . . . . ? C10 P1 Ir1 C28 37.0(3) . . . . ? C17 P1 Ir1 C23 -124.20(15) . . . . ? C11 P1 Ir1 C23 -3.67(17) . . . . ? C10 P1 Ir1 C23 118.91(16) . . . . ? C17 P1 Ir1 C27 -16.5(4) . . . . ? C11 P1 Ir1 C27 104.1(4) . . . . ? C10 P1 Ir1 C27 -133.3(4) . . . . ? C42 C37 B1 C61 -17.4(4) . . . . ? C38 C37 B1 C61 168.1(3) . . . . ? C42 C37 B1 C45 -135.5(3) . . . . ? C38 C37 B1 C45 50.0(4) . . . . ? C42 C37 B1 C53 102.4(3) . . . . ? C38 C37 B1 C53 -72.1(3) . . . . ? C66 C61 B1 C37 143.0(3) . . . . ? C62 C61 B1 C37 -43.4(4) . . . . ? C66 C61 B1 C45 -94.2(3) . . . . ? C62 C61 B1 C45 79.4(3) . . . . ? C66 C61 B1 C53 26.5(4) . . . . ? C62 C61 B1 C53 -159.9(3) . . . . ? C50 C45 B1 C37 15.8(4) . . . . ? C46 C45 B1 C37 -169.9(3) . . . . ? C50 C45 B1 C61 -107.4(3) . . . . ? C46 C45 B1 C61 66.8(3) . . . . ? C50 C45 B1 C53 133.5(3) . . . . ? C46 C45 B1 C53 -52.3(4) . . . . ? C58 C53 B1 C37 110.2(3) . . . . ? C54 C53 B1 C37 -65.7(3) . . . . ? C58 C53 B1 C61 -127.8(3) . . . . ? C54 C53 B1 C61 56.2(4) . . . . ? C58 C53 B1 C45 -12.1(4) . . . . ? C54 C53 B1 C45 171.9(3) . . . . ? C1B Cl1B C1B Cl1B 0.000(1) 7_655 . . 7_655 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.209 _refine_diff_density_min -1.494 _refine_diff_density_rms 0.149 _database_code_depnum_ccdc_archive 'CCDC 902840' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_global # Attachment '14190_web_deposit_cif_file_1_Jia-QiLi_1348489106.12zs_ggkm_mb2_0m.cif' data_12zs_ggkm_mb2_0m #TrackingRef '14190_web_deposit_cif_file_1_Jia-QiLi_1348489106.12zs_ggkm_mb2_0m.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C68.50 H47 B Cl0.50 F24 N2 P Rh' _chemical_formula_weight 1516.50 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 39.7423(12) _cell_length_b 17.7913(5) _cell_length_c 19.1299(5) _cell_angle_alpha 90.00 _cell_angle_beta 104.0490(10) _cell_angle_gamma 90.00 _cell_volume 13121.5(6) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.535 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6092 _exptl_absorpt_coefficient_mu 0.417 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.8186 _exptl_absorpt_correction_T_max 0.9102 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 116440 _diffrn_reflns_av_R_equivalents 0.0217 _diffrn_reflns_av_sigmaI/netI 0.0146 _diffrn_reflns_limit_h_min -50 _diffrn_reflns_limit_h_max 49 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.06 _diffrn_reflns_theta_max 28.31 _reflns_number_total 12730 _reflns_number_gt 11177 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+79.6918P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12730 _refine_ls_number_parameters 921 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0480 _refine_ls_R_factor_gt 0.0393 _refine_ls_wR_factor_ref 0.1241 _refine_ls_wR_factor_gt 0.1101 _refine_ls_goodness_of_fit_ref 0.972 _refine_ls_restrained_S_all 0.972 _refine_ls_shift/su_max 0.241 _refine_ls_shift/su_mean 0.017 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.11674(7) 0.19259(15) 0.14728(15) 0.0192(6) Uani 1 1 d . . . C1S C 0.2556(2) 0.2910(4) 0.4903(5) 0.046(2) Uani 0.50 1 d P . . C2 C 0.09016(8) 0.28057(16) 0.21893(16) 0.0225(6) Uani 1 1 d . . . C3 C 0.08725(8) 0.34409(17) 0.17624(17) 0.0244(6) Uani 1 1 d . . . H3 H 0.1012 0.3497 0.1426 0.029 Uiso 1 1 calc R . . C4 C 0.06370(8) 0.39970(18) 0.18320(18) 0.0289(7) Uani 1 1 d . . . H4 H 0.0614 0.4434 0.1540 0.035 Uiso 1 1 calc R . . C5 C 0.04355(8) 0.39175(19) 0.23246(18) 0.0303(7) Uani 1 1 d . . . H5 H 0.0275 0.4299 0.2370 0.036 Uiso 1 1 calc R . . C6 C 0.04683(9) 0.3282(2) 0.27488(18) 0.0337(8) Uani 1 1 d . . . H6 H 0.0330 0.3229 0.3087 0.040 Uiso 1 1 calc R . . C7 C 0.07006(8) 0.27211(19) 0.26868(17) 0.0291(7) Uani 1 1 d . . . H7 H 0.0723 0.2284 0.2980 0.035 Uiso 1 1 calc R . . C8 C 0.13552(8) 0.18459(19) 0.26861(17) 0.0274(7) Uani 1 1 d . . . H8 H 0.1379 0.1945 0.3184 0.033 Uiso 1 1 calc R . . C9 C 0.15259(8) 0.13253(18) 0.24051(17) 0.0285(7) Uani 1 1 d . . . H9 H 0.1695 0.0985 0.2664 0.034 Uiso 1 1 calc R . . C10 C 0.15495(8) 0.09702(16) 0.11342(17) 0.0241(6) Uani 1 1 d . . . H10A H 0.1370 0.0931 0.0675 0.029 Uiso 1 1 calc R . . H10B H 0.1614 0.0455 0.1312 0.029 Uiso 1 1 calc R . . C11 C 0.18652(8) 0.13682(16) 0.10051(16) 0.0216(6) Uani 1 1 d . . . C12 C 0.21860(8) 0.10235(17) 0.12441(17) 0.0273(7) Uani 1 1 d . . . H12 H 0.2198 0.0539 0.1457 0.033 Uiso 1 1 calc R . . C13 C 0.24884(8) 0.13731(19) 0.11780(18) 0.0318(7) Uani 1 1 d . . . H13 H 0.2705 0.1127 0.1342 0.038 Uiso 1 1 calc R . . C14 C 0.24734(8) 0.20846(18) 0.08716(17) 0.0281(7) Uani 1 1 d . . . H14 H 0.2680 0.2334 0.0838 0.034 Uiso 1 1 calc R . . C15 C 0.21549(8) 0.24257(17) 0.06168(16) 0.0227(6) Uani 1 1 d . . . H15 H 0.2145 0.2906 0.0396 0.027 Uiso 1 1 calc R . . C16 C 0.18466(7) 0.20800(15) 0.06767(15) 0.0194(6) Uani 1 1 d . . . C17 C 0.14933(7) 0.27207(16) -0.06308(16) 0.0204(6) Uani 1 1 d . . . C18 C 0.14834(8) 0.20724(17) -0.10496(17) 0.0256(6) Uani 1 1 d . . . H18 H 0.1450 0.1597 -0.0851 0.031 Uiso 1 1 calc R . . C19 C 0.15208(8) 0.21140(17) -0.17499(17) 0.0276(7) Uani 1 1 d . . . H19 H 0.1515 0.1669 -0.2027 0.033 Uiso 1 1 calc R . . C20 C 0.15665(8) 0.28046(18) -0.20455(17) 0.0258(6) Uani 1 1 d . . . H20 H 0.1590 0.2835 -0.2527 0.031 Uiso 1 1 calc R . . C21 C 0.15782(8) 0.34511(17) -0.16381(16) 0.0235(6) Uani 1 1 d . . . H21 H 0.1609 0.3925 -0.1843 0.028 Uiso 1 1 calc R . . C22 C 0.15450(7) 0.34164(16) -0.09336(16) 0.0207(6) Uani 1 1 d . . . H22 H 0.1557 0.3863 -0.0657 0.025 Uiso 1 1 calc R . . C23 C 0.15058(7) 0.34992(15) 0.07251(15) 0.0172(5) Uani 1 1 d . . . C24 C 0.17360(7) 0.35908(16) 0.13937(16) 0.0209(6) Uani 1 1 d . . . H24 H 0.1886 0.3190 0.1597 0.025 Uiso 1 1 calc R . . C25 C 0.17491(8) 0.42648(16) 0.17676(16) 0.0236(6) Uani 1 1 d . . . H25 H 0.1908 0.4322 0.2224 0.028 Uiso 1 1 calc R . . C26 C 0.15316(8) 0.48519(16) 0.14779(16) 0.0238(6) Uani 1 1 d . . . H26 H 0.1540 0.5311 0.1736 0.029 Uiso 1 1 calc R . . C27 C 0.13013(8) 0.47694(16) 0.08104(16) 0.0231(6) Uani 1 1 d . . . H27 H 0.1154 0.5174 0.0608 0.028 Uiso 1 1 calc R . . C28 C 0.12860(7) 0.40971(15) 0.04373(15) 0.0200(6) Uani 1 1 d . . . H28 H 0.1125 0.4041 -0.0017 0.024 Uiso 1 1 calc R . . C29 C 0.06055(8) 0.26731(19) -0.05495(17) 0.0303(7) Uani 1 1 d . . . H29 H 0.0735 0.3054 -0.0767 0.036 Uiso 1 1 calc R . . C30 C 0.06616(9) 0.1943(2) -0.07275(17) 0.0302(7) Uani 1 1 d . . . H30 H 0.0826 0.1890 -0.1046 0.036 Uiso 1 1 calc R . . C31 C 0.03935(9) 0.1317(2) -0.08155(19) 0.0361(8) Uani 1 1 d . . . H31A H 0.0421 0.0980 -0.1210 0.043 Uiso 1 1 calc R . . H31B H 0.0159 0.1541 -0.0957 0.043 Uiso 1 1 calc R . . C32 C 0.04239(9) 0.08534(18) -0.01309(19) 0.0341(8) Uani 1 1 d . . . H32A H 0.0200 0.0599 -0.0156 0.041 Uiso 1 1 calc R . . H32B H 0.0602 0.0459 -0.0111 0.041 Uiso 1 1 calc R . . C33 C 0.05193(8) 0.13110(17) 0.05552(18) 0.0278(7) Uani 1 1 d . . . H33 H 0.0584 0.1005 0.1006 0.033 Uiso 1 1 calc R . . C34 C 0.03962(8) 0.20187(17) 0.06463(18) 0.0264(6) Uani 1 1 d . . . H34 H 0.0393 0.2131 0.1157 0.032 Uiso 1 1 calc R . . C35 C 0.01249(8) 0.24495(19) 0.0102(2) 0.0340(8) Uani 1 1 d . . . H35A H -0.0018 0.2747 0.0359 0.041 Uiso 1 1 calc R . . H35B H -0.0030 0.2089 -0.0217 0.041 Uiso 1 1 calc R . . C36 C 0.02855(9) 0.2979(2) -0.0359(2) 0.0385(8) Uani 1 1 d . . . H36A H 0.0110 0.3090 -0.0811 0.046 Uiso 1 1 calc R . . H36B H 0.0346 0.3458 -0.0097 0.046 Uiso 1 1 calc R . . C37 C 0.11272(7) 0.17790(14) 0.49137(14) 0.0164(5) Uani 1 1 d . . . C38 C 0.07876(7) 0.16439(15) 0.45057(15) 0.0195(6) Uani 1 1 d . . . H38 H 0.0605 0.1952 0.4584 0.023 Uiso 1 1 calc R . . C39 C 0.07089(8) 0.10782(15) 0.39931(16) 0.0228(6) Uani 1 1 d . A . C40 C 0.09679(8) 0.06091(15) 0.38633(16) 0.0223(6) Uani 1 1 d . . . H40 H 0.0915 0.0217 0.3517 0.027 Uiso 1 1 calc R . . C41 C 0.13049(7) 0.07327(15) 0.42542(15) 0.0195(6) Uani 1 1 d . . . C42 C 0.13831(7) 0.13095(15) 0.47661(15) 0.0187(5) Uani 1 1 d . . . H42 H 0.1617 0.1384 0.5021 0.022 Uiso 1 1 calc R . . C43 C 0.15926(8) 0.02419(16) 0.41453(16) 0.0243(6) Uani 1 1 d . . . C44 C 0.03393(9) 0.09726(18) 0.3580(2) 0.0374(9) Uani 1 1 d . . . C45 C 0.11045(7) 0.32337(14) 0.49458(15) 0.0168(5) Uani 1 1 d . . . C46 C 0.13309(7) 0.34488(15) 0.45253(15) 0.0199(6) Uani 1 1 d . . . H46 H 0.1540 0.3173 0.4566 0.024 Uiso 1 1 calc R . . C47 C 0.12617(8) 0.40525(16) 0.40490(16) 0.0230(6) Uani 1 1 d . . . C48 C 0.09588(8) 0.44721(16) 0.39719(16) 0.0246(6) Uani 1 1 d . . . H48 H 0.0913 0.4893 0.3657 0.030 Uiso 1 1 calc R . . C49 C 0.07281(8) 0.42556(15) 0.43684(16) 0.0214(6) Uani 1 1 d . . . C50 C 0.07968(7) 0.36440(15) 0.48416(15) 0.0191(6) Uani 1 1 d . . . H50 H 0.0630 0.3504 0.5099 0.023 Uiso 1 1 calc R . . C51 C 0.15172(9) 0.42527(18) 0.36269(17) 0.0304(7) Uani 1 1 d . . . C52 C 0.03993(8) 0.46850(17) 0.43232(18) 0.0290(7) Uani 1 1 d . . . C53 C 0.09494(7) 0.24241(15) 0.60431(15) 0.0174(5) Uani 1 1 d . . . C54 C 0.08345(7) 0.17256(15) 0.62316(15) 0.0201(6) Uani 1 1 d . . . H54 H 0.0882 0.1288 0.5987 0.024 Uiso 1 1 calc R . . C55 C 0.06538(7) 0.16521(17) 0.67645(16) 0.0229(6) Uani 1 1 d . . . C56 C 0.05713(8) 0.22721(19) 0.71245(17) 0.0268(7) Uani 1 1 d . . . H56 H 0.0444 0.2220 0.7483 0.032 Uiso 1 1 calc R . . C57 C 0.06799(8) 0.29723(17) 0.69476(16) 0.0243(6) Uani 1 1 d . A . C58 C 0.08688(7) 0.30412(16) 0.64249(15) 0.0200(6) Uani 1 1 d . . . H58 H 0.0946 0.3526 0.6324 0.024 Uiso 1 1 calc R . . C59 C 0.05890(9) 0.3663(2) 0.73076(18) 0.0324(7) Uani 1 1 d . . . C60 C 0.05621(9) 0.0877(2) 0.69622(19) 0.0346(8) Uani 1 1 d . . . C61 C 0.15915(7) 0.25117(15) 0.59775(15) 0.0179(5) Uani 1 1 d . . . C62 C 0.18006(7) 0.31560(15) 0.61010(15) 0.0191(6) Uani 1 1 d . . . H62 H 0.1717 0.3606 0.5850 0.023 Uiso 1 1 calc R . . C63 C 0.21266(7) 0.31585(16) 0.65798(16) 0.0220(6) Uani 1 1 d . . . C64 C 0.22572(8) 0.25188(17) 0.69643(16) 0.0244(6) Uani 1 1 d . . . H64 H 0.2478 0.2522 0.7294 0.029 Uiso 1 1 calc R . . C65 C 0.20554(8) 0.18729(16) 0.68530(16) 0.0233(6) Uani 1 1 d . . . C66 C 0.17301(7) 0.18707(16) 0.63749(15) 0.0205(6) Uani 1 1 d . . . H66 H 0.1597 0.1421 0.6315 0.025 Uiso 1 1 calc R . . C67 C 0.23319(8) 0.38730(18) 0.67040(18) 0.0285(7) Uani 1 1 d . . . C68 C 0.21972(9) 0.11723(17) 0.72535(19) 0.0324(7) Uani 1 1 d . . . N1 N 0.11360(6) 0.22157(13) 0.21091(13) 0.0210(5) Uani 1 1 d . . . N2 N 0.14086(6) 0.13780(13) 0.16618(13) 0.0222(5) Uani 1 1 d . . . F1 F 0.18634(5) 0.06390(11) 0.40462(12) 0.0383(5) Uani 1 1 d . . . F2 F 0.17131(5) -0.02121(11) 0.47099(10) 0.0375(5) Uani 1 1 d . . . F3 F 0.14970(5) -0.02097(11) 0.35702(10) 0.0365(5) Uani 1 1 d . . . F5 F 0.01758(5) 0.16136(10) 0.33878(11) 0.0342(4) Uani 1 1 d . A . F7 F 0.17916(6) 0.46227(16) 0.40232(13) 0.0613(7) Uani 1 1 d . . . F8 F 0.16388(6) 0.36507(12) 0.33516(12) 0.0463(6) Uani 1 1 d . . . F9 F 0.13875(7) 0.47058(12) 0.30702(12) 0.0474(6) Uani 1 1 d . . . F10 F 0.03350(7) 0.51899(15) 0.37944(15) 0.0662(8) Uani 1 1 d . . . F11 F 0.04039(6) 0.50578(13) 0.49297(12) 0.0506(6) Uani 1 1 d . . . F12 F 0.01215(5) 0.42413(12) 0.42145(14) 0.0515(6) Uani 1 1 d . . . F13 F 0.08438(7) 0.41858(16) 0.74303(18) 0.0749(9) Uani 1 1 d . A . F14 F 0.03294(7) 0.40398(14) 0.69037(15) 0.0667(8) Uani 1 1 d . A . F16 F 0.04324(7) 0.04481(12) 0.63866(13) 0.0513(6) Uani 1 1 d . . . F17 F 0.08348(7) 0.05115(16) 0.73421(19) 0.0856(11) Uani 1 1 d . . . F18 F 0.03189(7) 0.08749(15) 0.73339(14) 0.0622(7) Uani 1 1 d . . . F19 F 0.22881(6) 0.42914(12) 0.61082(12) 0.0476(6) Uani 1 1 d . . . F20 F 0.22414(5) 0.43107(10) 0.72019(11) 0.0354(4) Uani 1 1 d . . . F21 F 0.26736(5) 0.37524(12) 0.69461(13) 0.0439(5) Uani 1 1 d . . . F22 F 0.24255(6) 0.08251(13) 0.69462(15) 0.0573(6) Uani 1 1 d . . . F23 F 0.19539(6) 0.06564(11) 0.72654(12) 0.0447(5) Uani 1 1 d . . . F24 F 0.23644(7) 0.13037(13) 0.79297(13) 0.0632(8) Uani 1 1 d . . . P1 P 0.144151(18) 0.25841(4) 0.02829(4) 0.01706(15) Uani 1 1 d . . . Rh1 Rh 0.091925(5) 0.213464(11) 0.043030(12) 0.01773(8) Uani 1 1 d . . . B1 B 0.11945(8) 0.24946(16) 0.54700(17) 0.0173(6) Uani 1 1 d . . . Cl1S Cl 0.21905(4) 0.23975(11) 0.44170(10) 0.0712(7) Uani 0.783(5) 1 d P . . F4A F 0.0359(3) 0.0786(11) 0.2828(7) 0.062(5) Uani 0.48(3) 1 d P A 1 F6A F 0.0170(3) 0.0510(9) 0.3760(13) 0.082(7) Uani 0.48(3) 1 d P A 1 F15A F 0.0440(7) 0.3501(10) 0.7830(11) 0.128(8) Uani 0.48(3) 1 d P A 1 F4B F 0.02883(15) 0.0445(7) 0.3117(7) 0.050(3) Uani 0.52(3) 1 d P A 2 F15B F 0.0589(5) 0.3574(8) 0.7968(5) 0.096(5) Uani 0.52(3) 1 d P A 2 F6B F 0.0146(2) 0.0702(5) 0.4089(6) 0.0385(19) Uani 0.52(3) 1 d P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0188(13) 0.0213(12) 0.0176(15) 0.0082(11) 0.0044(11) -0.0050(10) C1S 0.064(5) 0.039(4) 0.049(5) -0.016(3) 0.037(4) -0.014(4) C2 0.0192(14) 0.0291(14) 0.0170(15) -0.0016(12) 0.0002(12) -0.0048(11) C3 0.0217(14) 0.0295(15) 0.0224(16) 0.0012(12) 0.0060(12) -0.0031(11) C4 0.0275(16) 0.0295(15) 0.0286(17) 0.0004(13) 0.0049(14) -0.0010(12) C5 0.0234(15) 0.0395(17) 0.0292(18) -0.0096(14) 0.0088(13) -0.0004(13) C6 0.0285(17) 0.052(2) 0.0233(17) -0.0061(15) 0.0117(14) -0.0051(15) C7 0.0292(16) 0.0394(17) 0.0189(16) 0.0011(13) 0.0061(13) -0.0055(13) C8 0.0239(15) 0.0386(17) 0.0180(16) 0.0082(13) 0.0017(12) -0.0013(13) C9 0.0224(15) 0.0358(16) 0.0241(17) 0.0131(13) -0.0008(13) 0.0003(12) C10 0.0266(15) 0.0195(13) 0.0246(16) 0.0043(12) 0.0034(13) 0.0024(11) C11 0.0239(15) 0.0224(13) 0.0181(15) 0.0020(11) 0.0040(12) 0.0017(11) C12 0.0290(16) 0.0264(14) 0.0262(17) 0.0087(13) 0.0061(13) 0.0067(12) C13 0.0242(16) 0.0390(17) 0.0306(18) 0.0090(14) 0.0036(13) 0.0107(13) C14 0.0224(15) 0.0375(17) 0.0250(17) 0.0034(13) 0.0067(13) 0.0026(12) C15 0.0248(15) 0.0253(14) 0.0187(15) 0.0020(12) 0.0065(12) 0.0013(11) C16 0.0205(14) 0.0214(13) 0.0147(14) 0.0012(11) 0.0012(11) 0.0032(10) C17 0.0178(13) 0.0239(13) 0.0170(15) -0.0007(11) -0.0008(11) 0.0031(10) C18 0.0318(16) 0.0234(14) 0.0220(16) -0.0004(12) 0.0071(13) -0.0017(12) C19 0.0320(17) 0.0291(15) 0.0220(17) -0.0065(12) 0.0069(13) 0.0005(12) C20 0.0231(15) 0.0382(17) 0.0158(15) 0.0018(12) 0.0043(12) 0.0045(12) C21 0.0248(15) 0.0269(14) 0.0196(15) 0.0065(12) 0.0070(12) 0.0039(11) C22 0.0209(14) 0.0224(13) 0.0182(15) 0.0025(11) 0.0039(11) 0.0019(10) C23 0.0181(13) 0.0191(12) 0.0163(14) 0.0008(11) 0.0075(11) -0.0017(10) C24 0.0192(14) 0.0236(13) 0.0192(15) 0.0015(11) 0.0032(12) 0.0012(10) C25 0.0232(15) 0.0279(14) 0.0177(15) -0.0010(12) 0.0013(12) -0.0023(11) C26 0.0287(15) 0.0208(13) 0.0222(16) -0.0037(12) 0.0068(13) -0.0022(11) C27 0.0265(15) 0.0205(13) 0.0224(16) 0.0046(11) 0.0061(12) 0.0030(11) C28 0.0208(14) 0.0222(13) 0.0157(14) 0.0027(11) 0.0023(11) 0.0006(10) C29 0.0278(16) 0.0366(16) 0.0205(16) 0.0129(13) -0.0055(13) -0.0090(13) C30 0.0281(16) 0.0439(18) 0.0153(16) -0.0043(13) -0.0015(13) -0.0065(14) C31 0.0354(18) 0.0405(18) 0.0284(18) -0.0121(15) -0.0001(15) -0.0100(15) C32 0.0345(18) 0.0264(15) 0.039(2) -0.0095(14) 0.0037(15) -0.0093(13) C33 0.0266(16) 0.0249(14) 0.0302(17) 0.0008(13) 0.0035(13) -0.0099(12) C34 0.0196(14) 0.0310(15) 0.0280(17) -0.0069(13) 0.0048(13) -0.0052(12) C35 0.0173(15) 0.0359(17) 0.044(2) -0.0065(15) -0.0023(14) -0.0005(12) C36 0.0273(17) 0.0335(17) 0.045(2) 0.0064(16) -0.0098(15) 0.0026(13) C37 0.0214(13) 0.0141(11) 0.0128(13) 0.0017(10) 0.0023(11) -0.0011(10) C38 0.0209(14) 0.0164(12) 0.0197(15) -0.0005(11) 0.0018(11) 0.0009(10) C39 0.0249(15) 0.0189(12) 0.0205(15) -0.0014(11) -0.0022(12) -0.0007(11) C40 0.0293(15) 0.0173(12) 0.0175(15) -0.0021(11) 0.0003(12) -0.0005(11) C41 0.0261(14) 0.0163(12) 0.0161(14) 0.0015(11) 0.0053(12) 0.0005(10) C42 0.0205(14) 0.0183(12) 0.0156(14) 0.0020(11) 0.0014(11) -0.0009(10) C43 0.0318(16) 0.0216(13) 0.0202(16) -0.0001(12) 0.0079(13) 0.0023(12) C44 0.0291(17) 0.0253(15) 0.048(2) -0.0156(15) -0.0102(16) 0.0046(13) C45 0.0198(13) 0.0147(11) 0.0132(13) -0.0020(10) -0.0013(11) -0.0035(10) C46 0.0210(14) 0.0188(12) 0.0176(15) -0.0028(11) 0.0001(11) -0.0010(10) C47 0.0310(16) 0.0198(13) 0.0166(15) -0.0012(11) 0.0029(12) -0.0051(11) C48 0.0344(17) 0.0182(12) 0.0172(15) 0.0010(11) -0.0018(13) -0.0015(11) C49 0.0243(14) 0.0191(12) 0.0168(14) -0.0008(11) -0.0027(12) 0.0011(11) C50 0.0206(14) 0.0176(12) 0.0159(14) -0.0013(11) -0.0020(11) -0.0023(10) C51 0.0420(19) 0.0273(15) 0.0238(17) 0.0008(13) 0.0117(15) -0.0032(13) C52 0.0321(17) 0.0234(14) 0.0281(17) 0.0033(13) 0.0007(14) 0.0062(12) C53 0.0163(13) 0.0199(12) 0.0125(14) -0.0005(10) -0.0029(11) 0.0003(10) C54 0.0197(13) 0.0198(12) 0.0178(15) -0.0001(11) -0.0013(11) -0.0009(10) C55 0.0203(14) 0.0289(14) 0.0173(15) 0.0058(12) 0.0001(12) -0.0033(11) C56 0.0211(15) 0.0429(17) 0.0157(15) 0.0051(13) 0.0030(12) 0.0025(13) C57 0.0232(15) 0.0321(15) 0.0146(15) 0.0005(12) -0.0009(12) 0.0045(12) C58 0.0213(14) 0.0202(12) 0.0155(14) 0.0013(11) -0.0013(11) 0.0011(10) C59 0.0346(18) 0.0380(17) 0.0235(18) -0.0012(14) 0.0048(14) 0.0111(14) C60 0.0317(17) 0.0394(18) 0.0314(19) 0.0135(15) 0.0053(15) -0.0067(14) C61 0.0199(14) 0.0197(12) 0.0141(14) -0.0033(11) 0.0040(11) 0.0014(10) C62 0.0197(14) 0.0205(12) 0.0161(14) -0.0033(11) 0.0025(11) 0.0014(10) C63 0.0194(14) 0.0253(14) 0.0206(15) -0.0054(12) 0.0032(12) -0.0025(11) C64 0.0189(14) 0.0287(15) 0.0218(16) -0.0064(12) -0.0022(12) 0.0024(11) C65 0.0237(15) 0.0229(13) 0.0201(15) -0.0039(12) -0.0006(12) 0.0050(11) C66 0.0233(14) 0.0197(12) 0.0165(15) -0.0040(11) 0.0013(12) -0.0001(10) C67 0.0221(15) 0.0308(15) 0.0288(18) -0.0025(13) -0.0015(13) -0.0053(12) C68 0.0311(17) 0.0252(14) 0.0321(19) -0.0011(13) -0.0093(14) 0.0052(13) N1 0.0200(12) 0.0271(12) 0.0151(12) 0.0042(10) 0.0030(10) -0.0017(9) N2 0.0210(12) 0.0227(11) 0.0220(13) 0.0064(10) 0.0033(10) -0.0009(9) F1 0.0349(11) 0.0319(10) 0.0552(13) -0.0052(9) 0.0248(10) -0.0007(8) F2 0.0453(12) 0.0377(10) 0.0304(11) 0.0119(8) 0.0111(9) 0.0211(9) F3 0.0456(12) 0.0322(10) 0.0314(11) -0.0125(8) 0.0084(9) 0.0091(8) F5 0.0247(9) 0.0334(10) 0.0377(11) 0.0063(8) -0.0058(8) 0.0020(7) F7 0.0534(14) 0.0897(19) 0.0456(14) -0.0077(13) 0.0213(12) -0.0397(14) F8 0.0655(15) 0.0358(11) 0.0504(13) 0.0118(10) 0.0387(12) 0.0113(10) F9 0.0753(16) 0.0372(11) 0.0382(12) 0.0179(9) 0.0301(11) 0.0100(11) F10 0.0644(16) 0.0705(17) 0.0694(17) 0.0491(14) 0.0272(14) 0.0431(14) F11 0.0431(12) 0.0538(13) 0.0496(14) -0.0180(11) 0.0010(10) 0.0206(10) F12 0.0237(10) 0.0413(12) 0.0817(18) -0.0057(11) -0.0021(10) 0.0040(9) F13 0.0497(15) 0.0625(16) 0.107(2) -0.0531(17) 0.0085(15) 0.0028(12) F14 0.0603(16) 0.0537(14) 0.0703(17) -0.0225(13) -0.0151(13) 0.0303(12) F16 0.0721(16) 0.0303(10) 0.0537(14) 0.0031(10) 0.0195(12) -0.0182(10) F17 0.0477(15) 0.0692(17) 0.119(3) 0.0725(18) -0.0198(15) -0.0133(13) F18 0.0770(18) 0.0606(15) 0.0634(16) 0.0053(13) 0.0449(15) -0.0251(13) F19 0.0504(13) 0.0470(12) 0.0387(12) 0.0100(10) -0.0024(10) -0.0275(10) F20 0.0338(10) 0.0255(9) 0.0401(11) -0.0089(8) -0.0045(9) -0.0008(7) F21 0.0198(9) 0.0428(11) 0.0640(15) -0.0069(10) 0.0004(9) -0.0084(8) F22 0.0466(13) 0.0400(12) 0.0829(18) 0.0064(12) 0.0111(12) 0.0233(10) F23 0.0429(12) 0.0304(10) 0.0507(13) 0.0164(9) -0.0082(10) 0.0005(9) F24 0.0899(19) 0.0364(11) 0.0379(13) 0.0036(10) -0.0335(13) 0.0036(12) P1 0.0179(3) 0.0173(3) 0.0146(4) 0.0015(3) 0.0013(3) 0.0012(2) Rh1 0.01724(12) 0.01843(11) 0.01547(14) 0.00160(8) -0.00002(9) -0.00128(7) B1 0.0184(15) 0.0138(13) 0.0176(16) -0.0014(12) 0.0006(12) 0.0001(11) Cl1S 0.0402(9) 0.0974(14) 0.0800(13) -0.0255(10) 0.0226(8) -0.0029(7) F4A 0.046(4) 0.086(8) 0.040(5) -0.039(5) -0.022(4) 0.025(5) F6A 0.044(5) 0.052(7) 0.117(14) 0.051(9) -0.040(7) -0.035(5) F15A 0.259(19) 0.060(7) 0.132(13) 0.027(9) 0.180(14) 0.058(10) F4B 0.031(3) 0.057(5) 0.050(6) -0.039(5) -0.010(3) 0.004(3) F15B 0.233(15) 0.046(4) 0.014(4) -0.001(3) 0.037(6) 0.042(7) F6B 0.020(2) 0.038(3) 0.053(5) 0.012(3) 0.000(3) -0.007(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1 N2 1.353(4) . ? C1 N1 1.355(4) . ? C1 Rh1 2.033(3) . ? C1S Cl1S 1.539(10) 7_556 ? C1S C1S 1.595(15) 7_556 ? C1S Cl1S 1.775(9) . ? C2 C3 1.383(4) . ? C2 C7 1.391(4) . ? C2 N1 1.436(4) . ? C3 C4 1.390(4) . ? C3 H3 0.9500 . ? C4 C5 1.384(5) . ? C4 H4 0.9500 . ? C5 C6 1.379(5) . ? C5 H5 0.9500 . ? C6 C7 1.384(5) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C9 1.336(5) . ? C8 N1 1.394(4) . ? C8 H8 0.9500 . ? C9 N2 1.388(4) . ? C9 H9 0.9500 . ? C10 N2 1.461(4) . ? C10 C11 1.512(4) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.388(4) . ? C11 C16 1.408(4) . ? C12 C13 1.386(5) . ? C12 H12 0.9500 . ? C13 C14 1.390(5) . ? C13 H13 0.9500 . ? C14 C15 1.382(4) . ? C14 H14 0.9500 . ? C15 C16 1.400(4) . ? C15 H15 0.9500 . ? C16 P1 1.837(3) . ? C17 C18 1.400(4) . ? C17 C22 1.403(4) . ? C17 P1 1.825(3) . ? C18 C19 1.385(5) . ? C18 H18 0.9500 . ? C19 C20 1.383(4) . ? C19 H19 0.9500 . ? C20 C21 1.384(4) . ? C20 H20 0.9500 . ? C21 C22 1.387(4) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C23 C24 1.390(4) . ? C23 C28 1.402(4) . ? C23 P1 1.824(3) . ? C24 C25 1.391(4) . ? C24 H24 0.9500 . ? C25 C26 1.383(4) . ? C25 H25 0.9500 . ? C26 C27 1.386(4) . ? C26 H26 0.9500 . ? C27 C28 1.387(4) . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? C29 C30 1.375(5) . ? C29 C36 1.506(5) . ? C29 Rh1 2.202(3) . ? C29 H29 1.0000 . ? C30 C31 1.521(5) . ? C30 Rh1 2.229(3) . ? C30 H30 1.0000 . ? C31 C32 1.528(5) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.512(5) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.377(4) . ? C33 Rh1 2.217(3) . ? C33 H33 1.0000 . ? C34 C35 1.514(5) . ? C34 Rh1 2.225(3) . ? C34 H34 1.0000 . ? C35 C36 1.531(5) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C42 1.397(4) . ? C37 C38 1.406(4) . ? C37 B1 1.639(4) . ? C38 C39 1.387(4) . ? C38 H38 0.9500 . ? C39 C40 1.394(4) . ? C39 C44 1.502(4) . ? C40 C41 1.384(4) . ? C40 H40 0.9500 . ? C41 C42 1.400(4) . ? C41 C43 1.493(4) . ? C42 H42 0.9500 . ? C43 F1 1.339(4) . ? C43 F3 1.341(4) . ? C43 F2 1.341(3) . ? C44 F6A 1.167(11) . ? C44 F4B 1.273(6) . ? C44 F5 1.320(4) . ? C44 F6B 1.461(9) . ? C44 F4A 1.496(13) . ? C45 C50 1.396(4) . ? C45 C46 1.398(4) . ? C45 B1 1.640(4) . ? C46 C47 1.392(4) . ? C46 H46 0.9500 . ? C47 C48 1.393(4) . ? C47 C51 1.486(4) . ? C48 C49 1.379(4) . ? C48 H48 0.9500 . ? C49 C50 1.399(4) . ? C49 C52 1.498(4) . ? C50 H50 0.9500 . ? C51 F8 1.335(4) . ? C51 F9 1.335(4) . ? C51 F7 1.340(4) . ? C52 F12 1.332(4) . ? C52 F10 1.330(4) . ? C52 F11 1.333(4) . ? C53 C58 1.398(4) . ? C53 C54 1.401(4) . ? C53 B1 1.639(4) . ? C54 C55 1.388(4) . ? C54 H54 0.9500 . ? C55 C56 1.381(5) . ? C55 C60 1.498(4) . ? C56 C57 1.387(5) . ? C56 H56 0.9500 . ? C57 C58 1.394(4) . ? C57 C59 1.495(4) . ? C58 H58 0.9500 . ? C59 F15B 1.274(11) . ? C59 F15A 1.313(13) . ? C59 F14 1.313(4) . ? C59 F13 1.353(4) . ? C60 F17 1.320(4) . ? C60 F18 1.332(4) . ? C60 F16 1.336(4) . ? C61 C62 1.402(4) . ? C61 C66 1.407(4) . ? C61 B1 1.640(4) . ? C62 C63 1.393(4) . ? C62 H62 0.9500 . ? C63 C64 1.386(4) . ? C63 C67 1.498(4) . ? C64 C65 1.388(4) . ? C64 H64 0.9500 . ? C65 C66 1.390(4) . ? C65 C68 1.500(4) . ? C66 H66 0.9500 . ? C67 F19 1.337(4) . ? C67 F21 1.341(4) . ? C67 F20 1.345(4) . ? C68 F24 1.324(4) . ? C68 F23 1.337(4) . ? C68 F22 1.345(4) . ? P1 Rh1 2.3046(7) . ? Cl1S C1S 1.539(10) 7_556 ? 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 N2 C1 N1 104.3(2) . . ? N2 C1 Rh1 122.5(2) . . ? N1 C1 Rh1 133.1(2) . . ? Cl1S C1S C1S 69.0(7) 7_556 7_556 ? Cl1S C1S Cl1S 123.0(5) 7_556 . ? C1S C1S Cl1S 54.0(5) 7_556 . ? C3 C2 C7 120.9(3) . . ? C3 C2 N1 119.8(3) . . ? C7 C2 N1 119.3(3) . . ? C2 C3 C4 119.1(3) . . ? C2 C3 H3 120.4 . . ? C4 C3 H3 120.4 . . ? C5 C4 C3 120.4(3) . . ? C5 C4 H4 119.8 . . ? C3 C4 H4 119.8 . . ? C6 C5 C4 119.8(3) . . ? C6 C5 H5 120.1 . . ? C4 C5 H5 120.1 . . ? C5 C6 C7 120.7(3) . . ? C5 C6 H6 119.7 . . ? C7 C6 H6 119.7 . . ? C6 C7 C2 119.1(3) . . ? C6 C7 H7 120.5 . . ? C2 C7 H7 120.4 . . ? C9 C8 N1 106.8(3) . . ? C9 C8 H8 126.6 . . ? N1 C8 H8 126.6 . . ? C8 C9 N2 106.8(3) . . ? C8 C9 H9 126.6 . . ? N2 C9 H9 126.6 . . ? N2 C10 C11 110.7(2) . . ? N2 C10 H10A 109.5 . . ? C11 C10 H10A 109.5 . . ? N2 C10 H10B 109.5 . . ? C11 C10 H10B 109.5 . . ? H10A C10 H10B 108.1 . . ? C12 C11 C16 119.3(3) . . ? C12 C11 C10 118.1(3) . . ? C16 C11 C10 122.6(3) . . ? C13 C12 C11 121.3(3) . . ? C13 C12 H12 119.4 . . ? C11 C12 H12 119.4 . . ? C12 C13 C14 119.8(3) . . ? C12 C13 H13 120.1 . . ? C14 C13 H13 120.1 . . ? C15 C14 C13 119.4(3) . . ? C15 C14 H14 120.3 . . ? C13 C14 H14 120.3 . . ? C14 C15 C16 121.5(3) . . ? C14 C15 H15 119.2 . . ? C16 C15 H15 119.2 . . ? C15 C16 C11 118.7(3) . . ? C15 C16 P1 116.7(2) . . ? C11 C16 P1 124.6(2) . . ? C18 C17 C22 118.5(3) . . ? C18 C17 P1 116.4(2) . . ? C22 C17 P1 125.1(2) . . ? C19 C18 C17 121.0(3) . . ? C19 C18 H18 119.5 . . ? C17 C18 H18 119.5 . . ? C20 C19 C18 119.9(3) . . ? C20 C19 H19 120.0 . . ? C18 C19 H19 120.1 . . ? C19 C20 C21 119.9(3) . . ? C19 C20 H20 120.1 . . ? C21 C20 H20 120.1 . . ? C20 C21 C22 120.8(3) . . ? C20 C21 H21 119.6 . . ? C22 C21 H21 119.6 . . ? C21 C22 C17 119.9(3) . . ? C21 C22 H22 120.0 . . ? C17 C22 H22 120.0 . . ? C24 C23 C28 118.7(3) . . ? C24 C23 P1 121.2(2) . . ? C28 C23 P1 119.4(2) . . ? C23 C24 C25 120.6(3) . . ? C23 C24 H24 119.7 . . ? C25 C24 H24 119.7 . . ? C26 C25 C24 120.2(3) . . ? C26 C25 H25 119.9 . . ? C24 C25 H25 119.9 . . ? C25 C26 C27 119.9(3) . . ? C25 C26 H26 120.1 . . ? C27 C26 H26 120.1 . . ? C26 C27 C28 120.1(3) . . ? C26 C27 H27 119.9 . . ? C28 C27 H27 119.9 . . ? C27 C28 C23 120.5(3) . . ? C27 C28 H28 119.8 . . ? C23 C28 H28 119.8 . . ? C30 C29 C36 126.7(3) . . ? C30 C29 Rh1 72.99(18) . . ? C36 C29 Rh1 106.8(2) . . ? C30 C29 H29 114.0 . . ? C36 C29 H29 114.0 . . ? Rh1 C29 H29 114.0 . . ? C29 C30 C31 124.6(3) . . ? C29 C30 Rh1 70.86(18) . . ? C31 C30 Rh1 111.3(2) . . ? C29 C30 H30 114.1 . . ? C31 C30 H30 114.1 . . ? Rh1 C30 H30 114.1 . . ? C30 C31 C32 113.1(3) . . ? C30 C31 H31A 109.0 . . ? C32 C31 H31A 109.0 . . ? C30 C31 H31B 109.0 . . ? C32 C31 H31B 109.0 . . ? H31A C31 H31B 107.8 . . ? C33 C32 C31 113.8(3) . . ? C33 C32 H32A 108.8 . . ? C31 C32 H32A 108.8 . . ? C33 C32 H32B 108.8 . . ? C31 C32 H32B 108.8 . . ? H32A C32 H32B 107.7 . . ? C34 C33 C32 125.5(3) . . ? C34 C33 Rh1 72.26(17) . . ? C32 C33 Rh1 107.3(2) . . ? C34 C33 H33 114.4 . . ? C32 C33 H33 114.4 . . ? Rh1 C33 H33 114.4 . . ? C33 C34 C35 126.3(3) . . ? C33 C34 Rh1 71.62(18) . . ? C35 C34 Rh1 111.5(2) . . ? C33 C34 H34 113.3 . . ? C35 C34 H34 113.3 . . ? Rh1 C34 H34 113.3 . . ? C34 C35 C36 112.4(3) . . ? C34 C35 H35A 109.1 . . ? C36 C35 H35A 109.1 . . ? C34 C35 H35B 109.1 . . ? C36 C35 H35B 109.1 . . ? H35A C35 H35B 107.9 . . ? C29 C36 C35 114.3(3) . . ? C29 C36 H36A 108.7 . . ? C35 C36 H36A 108.7 . . ? C29 C36 H36B 108.7 . . ? C35 C36 H36B 108.7 . . ? H36A C36 H36B 107.6 . . ? C42 C37 C38 115.7(2) . . ? C42 C37 B1 125.7(2) . . ? C38 C37 B1 118.5(2) . . ? C39 C38 C37 122.5(3) . . ? C39 C38 H38 118.7 . . ? C37 C38 H38 118.7 . . ? C38 C39 C40 120.7(3) . . ? C38 C39 C44 119.2(3) . . ? C40 C39 C44 120.1(3) . . ? C41 C40 C39 117.9(3) . . ? C41 C40 H40 121.0 . . ? C39 C40 H40 121.0 . . ? C40 C41 C42 121.0(3) . . ? C40 C41 C43 120.3(3) . . ? C42 C41 C43 118.6(3) . . ? C37 C42 C41 122.1(3) . . ? C37 C42 H42 119.0 . . ? C41 C42 H42 119.0 . . ? F1 C43 F3 106.1(2) . . ? F1 C43 F2 106.8(3) . . ? F3 C43 F2 105.9(2) . . ? F1 C43 C41 112.4(2) . . ? F3 C43 C41 113.0(3) . . ? F2 C43 C41 112.1(2) . . ? F6A C44 F4B 71.3(9) . . ? F6A C44 F5 114.4(10) . . ? F4B C44 F5 117.3(6) . . ? F6A C44 F6B 30.3(12) . . ? F4B C44 F6B 101.5(6) . . ? F5 C44 F6B 99.6(4) . . ? F6A C44 F4A 107.2(8) . . ? F4B C44 F4A 37.2(4) . . ? F5 C44 F4A 93.5(6) . . ? F6B C44 F4A 136.5(7) . . ? F6A C44 C39 119.5(6) . . ? F4B C44 C39 115.4(4) . . ? F5 C44 C39 113.0(3) . . ? F6B C44 C39 107.2(5) . . ? F4A C44 C39 105.2(6) . . ? C50 C45 C46 116.0(2) . . ? C50 C45 B1 124.1(2) . . ? C46 C45 B1 119.7(2) . . ? C47 C46 C45 122.4(3) . . ? C47 C46 H46 118.8 . . ? C45 C46 H46 118.8 . . ? C46 C47 C48 120.7(3) . . ? C46 C47 C51 119.2(3) . . ? C48 C47 C51 120.1(3) . . ? C49 C48 C47 117.7(3) . . ? C49 C48 H48 121.2 . . ? C47 C48 H48 121.2 . . ? C48 C49 C50 121.4(3) . . ? C48 C49 C52 120.9(3) . . ? C50 C49 C52 117.7(3) . . ? C45 C50 C49 121.7(3) . . ? C45 C50 H50 119.1 . . ? C49 C50 H50 119.2 . . ? F8 C51 F9 106.1(3) . . ? F8 C51 F7 107.1(3) . . ? F9 C51 F7 105.0(3) . . ? F8 C51 C47 112.5(3) . . ? F9 C51 C47 113.3(3) . . ? F7 C51 C47 112.3(3) . . ? F12 C52 F10 106.4(3) . . ? F12 C52 F11 105.5(3) . . ? F10 C52 F11 106.6(3) . . ? F12 C52 C49 112.7(2) . . ? F10 C52 C49 113.1(3) . . ? F11 C52 C49 112.1(3) . . ? C58 C53 C54 115.6(3) . . ? C58 C53 B1 122.6(2) . . ? C54 C53 B1 121.6(2) . . ? C55 C54 C53 122.1(3) . . ? C55 C54 H54 118.9 . . ? C53 C54 H54 118.9 . . ? C56 C55 C54 121.2(3) . . ? C56 C55 C60 120.5(3) . . ? C54 C55 C60 118.2(3) . . ? C55 C56 C57 118.0(3) . . ? C55 C56 H56 121.0 . . ? C57 C56 H56 121.0 . . ? C56 C57 C58 120.5(3) . . ? C56 C57 C59 120.1(3) . . ? C58 C57 C59 119.4(3) . . ? C57 C58 C53 122.5(3) . . ? C57 C58 H58 118.8 . . ? C53 C58 H58 118.7 . . ? F15B C59 F15A 26.8(14) . . ? F15B C59 F14 117.2(8) . . ? F15A C59 F14 97.1(12) . . ? F15B C59 F13 95.4(9) . . ? F15A C59 F13 118.5(13) . . ? F14 C59 F13 101.5(3) . . ? F15B C59 C57 114.4(7) . . ? F15A C59 C57 112.0(8) . . ? F14 C59 C57 113.1(3) . . ? F13 C59 C57 113.0(3) . . ? F17 C60 F18 108.0(3) . . ? F17 C60 F16 105.9(3) . . ? F18 C60 F16 104.7(3) . . ? F17 C60 C55 112.0(3) . . ? F18 C60 C55 113.0(3) . . ? F16 C60 C55 112.7(3) . . ? C62 C61 C66 115.7(3) . . ? C62 C61 B1 124.1(2) . . ? C66 C61 B1 120.0(2) . . ? C63 C62 C61 122.1(3) . . ? C63 C62 H62 118.9 . . ? C61 C62 H62 118.9 . . ? C64 C63 C62 121.0(3) . . ? C64 C63 C67 119.5(3) . . ? C62 C63 C67 119.4(3) . . ? C63 C64 C65 118.1(3) . . ? C63 C64 H64 121.0 . . ? C65 C64 H64 121.0 . . ? C64 C65 C66 120.9(3) . . ? C64 C65 C68 118.6(3) . . ? C66 C65 C68 120.5(3) . . ? C65 C66 C61 122.2(3) . . ? C65 C66 H66 118.9 . . ? C61 C66 H66 118.9 . . ? F19 C67 F21 107.1(3) . . ? F19 C67 F20 106.2(3) . . ? F21 C67 F20 105.7(2) . . ? F19 C67 C63 112.6(3) . . ? F21 C67 C63 112.7(3) . . ? F20 C67 C63 112.0(3) . . ? F24 C68 F23 107.3(3) . . ? F24 C68 F22 106.0(3) . . ? F23 C68 F22 105.0(3) . . ? F24 C68 C65 112.9(3) . . ? F23 C68 C65 113.3(3) . . ? F22 C68 C65 111.6(3) . . ? C1 N1 C8 110.8(2) . . ? C1 N1 C2 125.3(2) . . ? C8 N1 C2 123.9(3) . . ? C1 N2 C9 111.2(3) . . ? C1 N2 C10 122.6(2) . . ? C9 N2 C10 125.8(3) . . ? C23 P1 C17 106.83(13) . . ? C23 P1 C16 103.62(13) . . ? C17 P1 C16 99.58(13) . . ? C23 P1 Rh1 106.37(9) . . ? C17 P1 Rh1 118.53(9) . . ? C16 P1 Rh1 120.41(10) . . ? C1 Rh1 C29 162.53(13) . . ? C1 Rh1 C33 87.90(11) . . ? C29 Rh1 C33 96.12(12) . . ? C1 Rh1 C34 93.07(12) . . ? C29 Rh1 C34 80.62(12) . . ? C33 Rh1 C34 36.12(11) . . ? C1 Rh1 C30 160.58(12) . . ? C29 Rh1 C30 36.15(13) . . ? C33 Rh1 C30 80.63(12) . . ? C34 Rh1 C30 86.89(12) . . ? C1 Rh1 P1 86.93(8) . . ? C29 Rh1 P1 94.91(9) . . ? C33 Rh1 P1 158.92(9) . . ? C34 Rh1 P1 164.71(8) . . ? C30 Rh1 P1 98.15(9) . . ? C61 B1 C37 112.4(2) . . ? C61 B1 C45 112.5(2) . . ? C37 B1 C45 104.4(2) . . ? C61 B1 C53 104.4(2) . . ? C37 B1 C53 110.2(2) . . ? C45 B1 C53 113.2(2) . . ? C1S Cl1S C1S 57.0(5) 7_556 . ? 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 C7 C2 C3 C4 -0.4(4) . . . . ? N1 C2 C3 C4 178.1(3) . . . . ? C2 C3 C4 C5 0.3(5) . . . . ? C3 C4 C5 C6 -0.1(5) . . . . ? C4 C5 C6 C7 -0.1(5) . . . . ? C5 C6 C7 C2 0.0(5) . . . . ? C3 C2 C7 C6 0.3(5) . . . . ? N1 C2 C7 C6 -178.3(3) . . . . ? N1 C8 C9 N2 -0.3(3) . . . . ? N2 C10 C11 C12 111.4(3) . . . . ? N2 C10 C11 C16 -66.4(4) . . . . ? C16 C11 C12 C13 1.3(5) . . . . ? C10 C11 C12 C13 -176.6(3) . . . . ? C11 C12 C13 C14 0.4(5) . . . . ? C12 C13 C14 C15 -1.9(5) . . . . ? C13 C14 C15 C16 1.7(5) . . . . ? C14 C15 C16 C11 0.0(4) . . . . ? C14 C15 C16 P1 -177.7(2) . . . . ? C12 C11 C16 C15 -1.4(4) . . . . ? C10 C11 C16 C15 176.3(3) . . . . ? C12 C11 C16 P1 176.1(2) . . . . ? C10 C11 C16 P1 -6.2(4) . . . . ? C22 C17 C18 C19 -0.5(4) . . . . ? P1 C17 C18 C19 -179.9(2) . . . . ? C17 C18 C19 C20 -0.4(5) . . . . ? C18 C19 C20 C21 0.7(5) . . . . ? C19 C20 C21 C22 0.1(5) . . . . ? C20 C21 C22 C17 -1.0(4) . . . . ? C18 C17 C22 C21 1.2(4) . . . . ? P1 C17 C22 C21 -179.5(2) . . . . ? C28 C23 C24 C25 -0.3(4) . . . . ? P1 C23 C24 C25 -171.4(2) . . . . ? C23 C24 C25 C26 0.2(4) . . . . ? C24 C25 C26 C27 -0.4(4) . . . . ? C25 C26 C27 C28 0.7(4) . . . . ? C26 C27 C28 C23 -0.9(4) . . . . ? C24 C23 C28 C27 0.7(4) . . . . ? P1 C23 C28 C27 172.0(2) . . . . ? C36 C29 C30 C31 4.6(5) . . . . ? Rh1 C29 C30 C31 103.1(3) . . . . ? C36 C29 C30 Rh1 -98.5(3) . . . . ? C29 C30 C31 C32 -94.5(4) . . . . ? Rh1 C30 C31 C32 -13.7(4) . . . . ? C30 C31 C32 C33 37.3(4) . . . . ? C31 C32 C33 C34 39.3(5) . . . . ? C31 C32 C33 Rh1 -40.9(3) . . . . ? C32 C33 C34 C35 4.7(5) . . . . ? Rh1 C33 C34 C35 103.6(3) . . . . ? C32 C33 C34 Rh1 -99.0(3) . . . . ? C33 C34 C35 C36 -94.1(4) . . . . ? Rh1 C34 C35 C36 -11.6(3) . . . . ? C30 C29 C36 C35 38.8(5) . . . . ? Rh1 C29 C36 C35 -42.1(3) . . . . ? C34 C35 C36 C29 36.7(4) . . . . ? C42 C37 C38 C39 0.5(4) . . . . ? B1 C37 C38 C39 176.3(3) . . . . ? C37 C38 C39 C40 0.5(4) . . . . ? C37 C38 C39 C44 -179.9(3) . . . . ? C38 C39 C40 C41 -0.8(4) . . . . ? C44 C39 C40 C41 179.5(3) . . . . ? C39 C40 C41 C42 0.2(4) . . . . ? C39 C40 C41 C43 179.2(3) . . . . ? C38 C37 C42 C41 -1.2(4) . . . . ? B1 C37 C42 C41 -176.6(3) . . . . ? C40 C41 C42 C37 0.8(4) . . . . ? C43 C41 C42 C37 -178.2(3) . . . . ? C40 C41 C43 F1 130.7(3) . . . . ? C42 C41 C43 F1 -50.2(4) . . . . ? C40 C41 C43 F3 10.7(4) . . . . ? C42 C41 C43 F3 -170.3(2) . . . . ? C40 C41 C43 F2 -108.9(3) . . . . ? C42 C41 C43 F2 70.1(3) . . . . ? C38 C39 C44 F6A -98.4(18) . . . . ? C40 C39 C44 F6A 81.3(18) . . . . ? C38 C39 C44 F4B 179.6(10) . . . . ? C40 C39 C44 F4B -0.7(10) . . . . ? C38 C39 C44 F5 40.7(5) . . . . ? C40 C39 C44 F5 -139.7(3) . . . . ? C38 C39 C44 F6B -68.1(5) . . . . ? C40 C39 C44 F6B 111.6(5) . . . . ? C38 C39 C44 F4A 141.3(9) . . . . ? C40 C39 C44 F4A -39.1(9) . . . . ? C50 C45 C46 C47 2.3(4) . . . . ? B1 C45 C46 C47 177.4(2) . . . . ? C45 C46 C47 C48 0.0(4) . . . . ? C45 C46 C47 C51 179.3(3) . . . . ? C46 C47 C48 C49 -1.6(4) . . . . ? C51 C47 C48 C49 179.1(3) . . . . ? C47 C48 C49 C50 1.0(4) . . . . ? C47 C48 C49 C52 179.1(3) . . . . ? C46 C45 C50 C49 -2.9(4) . . . . ? B1 C45 C50 C49 -177.8(2) . . . . ? C48 C49 C50 C45 1.3(4) . . . . ? C52 C49 C50 C45 -176.8(3) . . . . ? C46 C47 C51 F8 43.9(4) . . . . ? C48 C47 C51 F8 -136.8(3) . . . . ? C46 C47 C51 F9 164.2(3) . . . . ? C48 C47 C51 F9 -16.5(4) . . . . ? C46 C47 C51 F7 -77.0(4) . . . . ? C48 C47 C51 F7 102.3(3) . . . . ? C48 C49 C52 F12 130.9(3) . . . . ? C50 C49 C52 F12 -51.0(4) . . . . ? C48 C49 C52 F10 10.2(4) . . . . ? C50 C49 C52 F10 -171.7(3) . . . . ? C48 C49 C52 F11 -110.3(3) . . . . ? C50 C49 C52 F11 67.8(4) . . . . ? C58 C53 C54 C55 -0.3(4) . . . . ? B1 C53 C54 C55 174.0(3) . . . . ? C53 C54 C55 C56 1.5(4) . . . . ? C53 C54 C55 C60 -176.0(3) . . . . ? C54 C55 C56 C57 -1.2(4) . . . . ? C60 C55 C56 C57 176.4(3) . . . . ? C55 C56 C57 C58 -0.5(4) . . . . ? C55 C56 C57 C59 178.3(3) . . . . ? C56 C57 C58 C53 1.8(4) . . . . ? C59 C57 C58 C53 -177.0(3) . . . . ? C54 C53 C58 C57 -1.4(4) . . . . ? B1 C53 C58 C57 -175.5(3) . . . . ? C56 C57 C59 F15B 36.1(11) . . . . ? C58 C57 C59 F15B -145.1(10) . . . . ? C56 C57 C59 F15A 7.0(15) . . . . ? C58 C57 C59 F15A -174.2(15) . . . . ? C56 C57 C59 F14 -101.5(4) . . . . ? C58 C57 C59 F14 77.3(4) . . . . ? C56 C57 C59 F13 143.9(3) . . . . ? C58 C57 C59 F13 -37.3(4) . . . . ? C56 C55 C60 F17 -103.8(4) . . . . ? C54 C55 C60 F17 73.8(4) . . . . ? C56 C55 C60 F18 18.4(4) . . . . ? C54 C55 C60 F18 -164.0(3) . . . . ? C56 C55 C60 F16 136.9(3) . . . . ? C54 C55 C60 F16 -45.5(4) . . . . ? C66 C61 C62 C63 0.8(4) . . . . ? B1 C61 C62 C63 175.0(3) . . . . ? C61 C62 C63 C64 -0.8(4) . . . . ? C61 C62 C63 C67 -178.1(3) . . . . ? C62 C63 C64 C65 0.7(4) . . . . ? C67 C63 C64 C65 178.0(3) . . . . ? C63 C64 C65 C66 -0.6(5) . . . . ? C63 C64 C65 C68 178.7(3) . . . . ? C64 C65 C66 C61 0.7(5) . . . . ? C68 C65 C66 C61 -178.6(3) . . . . ? C62 C61 C66 C65 -0.8(4) . . . . ? B1 C61 C66 C65 -175.2(3) . . . . ? C64 C63 C67 F19 147.2(3) . . . . ? C62 C63 C67 F19 -35.5(4) . . . . ? C64 C63 C67 F21 25.8(4) . . . . ? C62 C63 C67 F21 -156.8(3) . . . . ? C64 C63 C67 F20 -93.2(3) . . . . ? C62 C63 C67 F20 84.2(3) . . . . ? C64 C65 C68 F24 40.3(4) . . . . ? C66 C65 C68 F24 -140.4(3) . . . . ? C64 C65 C68 F23 162.6(3) . . . . ? C66 C65 C68 F23 -18.1(4) . . . . ? C64 C65 C68 F22 -79.1(4) . . . . ? C66 C65 C68 F22 100.2(4) . . . . ? N2 C1 N1 C8 -0.3(3) . . . . ? Rh1 C1 N1 C8 176.3(2) . . . . ? N2 C1 N1 C2 -178.3(2) . . . . ? Rh1 C1 N1 C2 -1.7(4) . . . . ? C9 C8 N1 C1 0.4(3) . . . . ? C9 C8 N1 C2 178.4(3) . . . . ? C3 C2 N1 C1 -45.7(4) . . . . ? C7 C2 N1 C1 132.8(3) . . . . ? C3 C2 N1 C8 136.5(3) . . . . ? C7 C2 N1 C8 -44.9(4) . . . . ? N1 C1 N2 C9 0.1(3) . . . . ? Rh1 C1 N2 C9 -177.0(2) . . . . ? N1 C1 N2 C10 -173.2(2) . . . . ? Rh1 C1 N2 C10 9.7(4) . . . . ? C8 C9 N2 C1 0.2(3) . . . . ? C8 C9 N2 C10 173.2(3) . . . . ? C11 C10 N2 C1 89.3(3) . . . . ? C11 C10 N2 C9 -83.0(3) . . . . ? C24 C23 P1 C17 -128.9(2) . . . . ? C28 C23 P1 C17 60.1(2) . . . . ? C24 C23 P1 C16 -24.2(3) . . . . ? C28 C23 P1 C16 164.7(2) . . . . ? C24 C23 P1 Rh1 103.6(2) . . . . ? C28 C23 P1 Rh1 -67.4(2) . . . . ? C18 C17 P1 C23 174.8(2) . . . . ? C22 C17 P1 C23 -4.6(3) . . . . ? C18 C17 P1 C16 67.3(2) . . . . ? C22 C17 P1 C16 -112.0(3) . . . . ? C18 C17 P1 Rh1 -65.3(2) . . . . ? C22 C17 P1 Rh1 115.4(2) . . . . ? C15 C16 P1 C23 -55.9(3) . . . . ? C11 C16 P1 C23 126.5(3) . . . . ? C15 C16 P1 C17 54.2(2) . . . . ? C11 C16 P1 C17 -123.4(3) . . . . ? C15 C16 P1 Rh1 -174.49(19) . . . . ? C11 C16 P1 Rh1 7.9(3) . . . . ? N2 C1 Rh1 C29 -166.6(3) . . . . ? N1 C1 Rh1 C29 17.4(5) . . . . ? N2 C1 Rh1 C33 89.6(2) . . . . ? N1 C1 Rh1 C33 -86.5(3) . . . . ? N2 C1 Rh1 C34 125.4(2) . . . . ? N1 C1 Rh1 C34 -50.7(3) . . . . ? N2 C1 Rh1 C30 36.0(5) . . . . ? N1 C1 Rh1 C30 -140.0(3) . . . . ? N2 C1 Rh1 P1 -69.9(2) . . . . ? N1 C1 Rh1 P1 114.0(3) . . . . ? C30 C29 Rh1 C1 -167.5(3) . . . . ? C36 C29 Rh1 C1 -43.4(5) . . . . ? C30 C29 Rh1 C33 -64.9(2) . . . . ? C36 C29 Rh1 C33 59.2(2) . . . . ? C30 C29 Rh1 C34 -97.6(2) . . . . ? C36 C29 Rh1 C34 26.5(2) . . . . ? C36 C29 Rh1 C30 124.1(3) . . . . ? C30 C29 Rh1 P1 97.10(19) . . . . ? C36 C29 Rh1 P1 -138.8(2) . . . . ? C34 C33 Rh1 C1 98.1(2) . . . . ? C32 C33 Rh1 C1 -139.3(2) . . . . ? C34 C33 Rh1 C29 -64.8(2) . . . . ? C32 C33 Rh1 C29 57.7(2) . . . . ? C32 C33 Rh1 C34 122.6(3) . . . . ? C34 C33 Rh1 C30 -97.6(2) . . . . ? C32 C33 Rh1 C30 24.9(2) . . . . ? C34 C33 Rh1 P1 173.99(19) . . . . ? C32 C33 Rh1 P1 -63.4(4) . . . . ? C33 C34 Rh1 C1 -82.2(2) . . . . ? C35 C34 Rh1 C1 155.2(2) . . . . ? C33 C34 Rh1 C29 114.2(2) . . . . ? C35 C34 Rh1 C29 -8.4(2) . . . . ? C35 C34 Rh1 C33 -122.6(3) . . . . ? C33 C34 Rh1 C30 78.3(2) . . . . ? C35 C34 Rh1 C30 -44.3(2) . . . . ? C33 C34 Rh1 P1 -171.8(3) . . . . ? C35 C34 Rh1 P1 65.6(4) . . . . ? C29 C30 Rh1 C1 168.7(3) . . . . ? C31 C30 Rh1 C1 48.1(5) . . . . ? C31 C30 Rh1 C29 -120.6(3) . . . . ? C29 C30 Rh1 C33 114.1(2) . . . . ? C31 C30 Rh1 C33 -6.5(2) . . . . ? C29 C30 Rh1 C34 78.3(2) . . . . ? C31 C30 Rh1 C34 -42.3(2) . . . . ? C29 C30 Rh1 P1 -87.16(19) . . . . ? C31 C30 Rh1 P1 152.2(2) . . . . ? C23 P1 Rh1 C1 -74.45(12) . . . . ? C17 P1 Rh1 C1 165.33(13) . . . . ? C16 P1 Rh1 C1 42.74(14) . . . . ? C23 P1 Rh1 C29 88.14(13) . . . . ? C17 P1 Rh1 C29 -32.08(14) . . . . ? C16 P1 Rh1 C29 -154.67(14) . . . . ? C23 P1 Rh1 C33 -150.5(3) . . . . ? C17 P1 Rh1 C33 89.3(3) . . . . ? C16 P1 Rh1 C33 -33.3(3) . . . . ? C23 P1 Rh1 C34 16.0(3) . . . . ? C17 P1 Rh1 C34 -104.3(3) . . . . ? C16 P1 Rh1 C34 133.1(3) . . . . ? C23 P1 Rh1 C30 124.39(13) . . . . ? C17 P1 Rh1 C30 4.17(14) . . . . ? C16 P1 Rh1 C30 -118.42(14) . . . . ? C62 C61 B1 C37 133.6(3) . . . . ? C66 C61 B1 C37 -52.5(3) . . . . ? C62 C61 B1 C45 16.1(4) . . . . ? C66 C61 B1 C45 -170.0(2) . . . . ? C62 C61 B1 C53 -107.0(3) . . . . ? C66 C61 B1 C53 66.9(3) . . . . ? C42 C37 B1 C61 -12.0(4) . . . . ? C38 C37 B1 C61 172.7(2) . . . . ? C42 C37 B1 C45 110.2(3) . . . . ? C38 C37 B1 C45 -65.1(3) . . . . ? C42 C37 B1 C53 -127.9(3) . . . . ? C38 C37 B1 C53 56.7(3) . . . . ? C50 C45 B1 C61 -135.3(3) . . . . ? C46 C45 B1 C61 50.0(3) . . . . ? C50 C45 B1 C37 102.6(3) . . . . ? C46 C45 B1 C37 -72.1(3) . . . . ? C50 C45 B1 C53 -17.3(4) . . . . ? C46 C45 B1 C53 168.0(2) . . . . ? C58 C53 B1 C61 79.6(3) . . . . ? C54 C53 B1 C61 -94.2(3) . . . . ? C58 C53 B1 C37 -159.6(2) . . . . ? C54 C53 B1 C37 26.6(3) . . . . ? C58 C53 B1 C45 -43.1(3) . . . . ? C54 C53 B1 C45 143.1(2) . . . . ? Cl1S C1S Cl1S C1S 0.000(2) 7_556 . . 7_556 ? _diffrn_measured_fraction_theta_max 0.779 _diffrn_reflns_theta_full 28.31 _diffrn_measured_fraction_theta_full 0.779 _refine_diff_density_max 1.552 _refine_diff_density_min -0.849 _refine_diff_density_rms 0.114 _database_code_depnum_ccdc_archive 'CCDC 902841'