Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_seba26 _database_code_CSD 179587 _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Dartiguenave, Michele' 'Beauchamp, Andre L.' 'Couillens, Xavier' 'Fortin, Sebastien' 'Gressier, Marie' _publ_contact_author_name 'Dr Michele DARTIGUENAVE' _publ_contact_author_address ; Chimie Universite P. Sabatier 118 route de Narbonne Toulouse 31 062 FRANCE ; _publ_contact_author_email 'DARTIGUE@CHIMIE.UPS-TLSE.FR' _publ_section_title ; Synthesis and Characterization of Novel Phosphinoketone and Phosphinoenolato Rhenium(V) Nitrido Complexes. Crystal Structure of ReNCl2{iPr2PCH2C(Ph)=O}2 ; _audit_creation_method 'SHELXL96 (Sheldrick, 1996)' _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C30 H47 Cl2 N O2.50 P2 Re' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C30 H47 Cl2 N O2.50 P2 Re' _chemical_formula_weight 780.77 _chemical_melting_point ? _chemical_compound_source 'synthesized by the authors, see text' _publ_section_exptl_prep ; Ahmed, F. R., Hall, S. R., Pippy, M. E. & Huber, C. P. (1973). NRC Crystallographic Computer Programs for the IBM/360. Accession Nos. 133-147 in J. Appl. Cryst. 6, 309-346. Enraf-Nonius (1989). CAD-4 Software. Version 5.0. Enraf-Nonius, Delft, The Netherlands. Gabe, E. J., Le Page, Y., Charland, J.-P., Lee, F. L. & White, P. S. (1989). J. Appl. Cryst. 22, 384-387. Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge National Laboratory, Tennessee, USA. Sheldrick, G.M. (1990). SHELXS96. Program for the Solution of Crystal Structures. University of Gottingen, Germany. Sheldrick, G.M. (1996). SHELXL96. Program for Crystal Structure Refinement. University of Gottingen, Germany. Spek, A.L. (1995). PLATON, Molecular Geometry Program, July 1995 version, University of Utrecht, Utrecht, Holland. ; loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Re' 'Re' -5.7900 5.8910 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 18.786(10) _cell_length_b 9.637(6) _cell_length_c 19.444(17) _cell_angle_alpha 90.00 _cell_angle_beta 101.27(6) _cell_angle_gamma 90.00 _cell_volume 3452(4) _cell_formula_units_Z 4 _cell_measurement_temperature 233(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 20.00 _cell_measurement_theta_max 22.00 _exptl_crystal_description plate _exptl_crystal_colour 'translucent orange-red' _exptl_crystal_size_max 0.53 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.502 _exptl_crystal_density_method none _exptl_crystal_F_000 1572.0 _exptl_absorpt_coefficient_mu 9.398 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details 'ABSORP in NRCVAX (Gabe et al, 1989)' _exptl_absorpt_correction_T_min 0.161 _exptl_absorpt_correction_T_max 0.670 _exptl_special_details ; ? ; _diffrn_ambient_temperature 233(2) _diffrn_radiation_wavelength 1.54056 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'normal-focus xray tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius CAD-4' _diffrn_measurement_method '\w/2\q scan' _diffrn_standards_number 5 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 2.5 _diffrn_reflns_number 26423 _diffrn_reflns_av_R_equivalents 0.051 _diffrn_reflns_av_sigmaI/netI 0.041 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 69.83 _reflns_number_total 6545 _reflns_number_gt 5440 _reflns_threshold_expression >2\s(I) _computing_data_collection 'CAD-4 software (Enraf-Nonius, 1989)' _computing_cell_refinement 'CAD-4 software (Enraf-Nonius, 1989)' _computing_data_reduction 'NRC-2, NRC-2A (Ahmed et al, 1973)' _computing_structure_solution 'SHELXS-96 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-96 (Sheldrick, 1996)' _computing_molecular_graphics 'ORTEPII (Johnson (1976) in NRCVAX (Gabe et al (1989))' _computing_publication_material 'SHELXL-96 (Sheldrick, 1996)' _refine_special_details ; Refinement of F^2^ against ALL reflections. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating R-factor_obs 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 'w==1/[\s^2^(Fo^2^)+(0.0470P)^2^] 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 constr _refine_ls_extinction_method 'SHELXL96 (Sheldrick, 1996)' _refine_ls_extinction_coef 0.00019(2) _refine_ls_extinction_expression 'Fc^*^==kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 6545 _refine_ls_number_parameters 335 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.0375 _refine_ls_R_factor_gt 0.0294 _refine_ls_wR_factor_all 0.0791 _refine_ls_wR_factor_ref 0.0770 _refine_ls_goodness_of_fit_all 0.952 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.151 _refine_ls_restrained_S_obs 1.278 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.266 _refine_diff_density_min -1.573 _refine_diff_density_rms 0.107 _publ_section_exptl_refinement ; Space group confirmed by PLATON program (Spek, 1995). Data reduction performed using a locally modified version of the NRC-2 program (Ahmed et al, 1973). The structure was solved by direct method using SHELXS96 (Sheldrick, 1990) and difmap synthesis using SHELXL96 (Sheldrick, 1996). Hydrogens of the disordered latticle ether molecule neglected. All non-hydrogen atoms anisotropic, hydrogen atoms isotropic. Hydrogen atoms constrained to the parent site using a riding model; SHELXL96 defaults, C-H 0.93 to 0.98, N-H 0.86 and O-H 0.82\%A. The isotropic factors, Uiso, were adjusted to 50% higher value of the parent site (methyl) and 20% higher (others). A final verification of possible voids was performed using the VOID routine of the PLATON program (Spek, 1995). ; 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Re Re 0.725950(11) 0.38625(2) 0.542732(10) 0.02309(7) Uani 1 d . . Cl1 Cl 0.65796(7) 0.57022(12) 0.47599(6) 0.0321(3) Uani 1 d . . Cl2 Cl 0.75198(7) 0.19686(12) 0.62666(6) 0.0360(3) Uani 1 d . . P1 P 0.77364(6) 0.53261(13) 0.64346(6) 0.0274(3) Uani 1 d . . P2 P 0.65513(6) 0.22203(12) 0.45973(6) 0.0255(2) Uani 1 d . . N N 0.7974(2) 0.3833(5) 0.5070(2) 0.0380(10) Uani 1 d . . O1 O 0.62764(18) 0.4191(4) 0.60866(16) 0.0332(8) Uani 1 d . . C1 C 0.6383(3) 0.4595(5) 0.6696(2) 0.0282(10) Uani 1 d . . C2 C 0.7140(3) 0.4991(6) 0.7062(2) 0.0341(11) Uani 1 d . . H2A H 0.7345 0.4240 0.7379 0.041 Uiso 1 calc R . H2B H 0.7115 0.5825 0.7345 0.041 Uiso 1 calc R . C3 C 0.8634(3) 0.4768(6) 0.6937(3) 0.0375(12) Uani 1 d . . H3 H 0.8559 0.3819 0.7103 0.045 Uiso 1 calc . . C31 C 0.9208(3) 0.4624(10) 0.6487(3) 0.072(2) Uani 1 d . . H31A H 0.9354 0.5538 0.6359 0.109 Uiso 1 calc R . H31B H 0.9009 0.4105 0.6066 0.109 Uiso 1 calc R . H31C H 0.9626 0.4136 0.6749 0.109 Uiso 1 calc R . C32 C 0.8911(3) 0.5613(7) 0.7596(3) 0.0520(16) Uani 1 d . . H32A H 0.9330 0.5157 0.7874 0.078 Uiso 1 calc R . H32B H 0.8531 0.5688 0.7868 0.078 Uiso 1 calc R . H32C H 0.9047 0.6533 0.7465 0.078 Uiso 1 calc R . C4 C 0.7758(3) 0.7234(6) 0.6383(3) 0.0370(12) Uani 1 d . . H4 H 0.8036 0.7584 0.6835 0.044 Uiso 1 calc . . C41 C 0.8153(4) 0.7692(7) 0.5806(3) 0.0592(18) Uani 1 d . . H41A H 0.8205 0.8694 0.5817 0.089 Uiso 1 calc R . H41B H 0.7876 0.7409 0.5354 0.089 Uiso 1 calc R . H41C H 0.8629 0.7265 0.5882 0.089 Uiso 1 calc R . C42 C 0.7000(3) 0.7884(6) 0.6269(3) 0.0508(16) Uani 1 d . . H42A H 0.6752 0.7568 0.6634 0.076 Uiso 1 calc R . H42B H 0.6725 0.7608 0.5815 0.076 Uiso 1 calc R . H42C H 0.7043 0.8886 0.6288 0.076 Uiso 1 calc R . C11 C 0.5775(3) 0.4613(6) 0.7091(2) 0.0341(11) Uani 1 d . . C12 C 0.5857(3) 0.5134(8) 0.7766(3) 0.0589(19) Uani 1 d . . H12 H 0.6303 0.5518 0.7986 0.071 Uiso 1 calc R . C13 C 0.5287(4) 0.5091(11) 0.8113(4) 0.089(3) Uani 1 d . . H13 H 0.5339 0.5455 0.8569 0.107 Uiso 1 calc R . C14 C 0.4627(4) 0.4497(10) 0.7780(4) 0.075(2) Uani 1 d . . H14 H 0.4238 0.4447 0.8019 0.090 Uiso 1 calc R . C15 C 0.4543(3) 0.3990(8) 0.7112(3) 0.0575(18) Uani 1 d . . H15 H 0.4097 0.3603 0.6892 0.069 Uiso 1 calc R . C16 C 0.5111(3) 0.4045(6) 0.6760(3) 0.0421(13) Uani 1 d . . H16 H 0.5053 0.3702 0.6300 0.050 Uiso 1 calc R . O2 O 0.5446(2) 0.1613(5) 0.3096(2) 0.0524(11) Uani 1 d . . C5 C 0.6058(3) 0.2013(6) 0.3111(2) 0.0347(12) Uani 1 d . . C6 C 0.6443(3) 0.2913(5) 0.3702(2) 0.0313(11) Uani 1 d . . H6A H 0.6178 0.3793 0.3685 0.038 Uiso 1 calc R . H6B H 0.6927 0.3124 0.3612 0.038 Uiso 1 calc R . C7 C 0.7011(3) 0.0526(6) 0.4591(3) 0.0364(12) Uani 1 d . . H7 H 0.7143 0.0228 0.5087 0.044 Uiso 1 calc . . C71 C 0.7729(3) 0.0678(7) 0.4334(4) 0.0566(17) Uani 1 d . . H71A H 0.8001 0.1452 0.4573 0.085 Uiso 1 calc R . H71B H 0.7629 0.0844 0.3833 0.085 Uiso 1 calc R . H71C H 0.8011 -0.0167 0.4435 0.085 Uiso 1 calc R . C72 C 0.6542(3) -0.0643(6) 0.4202(3) 0.0497(15) Uani 1 d . . H72A H 0.6795 -0.1521 0.4296 0.074 Uiso 1 calc R . H72B H 0.6449 -0.0460 0.3702 0.074 Uiso 1 calc R . H72C H 0.6085 -0.0688 0.4363 0.074 Uiso 1 calc R . C8 C 0.5628(3) 0.1813(5) 0.4728(2) 0.0314(11) Uani 1 d . . H8 H 0.5417 0.1120 0.4370 0.038 Uiso 1 calc . . C81 C 0.5665(3) 0.1148(6) 0.5453(3) 0.0400(12) Uani 1 d . . H81A H 0.5927 0.1757 0.5812 0.060 Uiso 1 calc R . H81B H 0.5915 0.0264 0.5470 0.060 Uiso 1 calc R . H81C H 0.5177 0.1002 0.5534 0.060 Uiso 1 calc R . C82 C 0.5135(3) 0.3083(6) 0.4629(3) 0.0402(13) Uani 1 d . . H82A H 0.5357 0.3820 0.4938 0.060 Uiso 1 calc R . H82B H 0.4669 0.2844 0.4740 0.060 Uiso 1 calc R . H82C H 0.5067 0.3394 0.4146 0.060 Uiso 1 calc R . C21 C 0.6445(3) 0.1620(6) 0.2537(2) 0.0383(12) Uani 1 d . . C22 C 0.6219(3) 0.0451(7) 0.2141(3) 0.0536(16) Uani 1 d . . H22 H 0.5842 -0.0094 0.2252 0.064 Uiso 1 calc R . C23 C 0.6541(4) 0.0067(9) 0.1583(4) 0.075(2) Uani 1 d . . H23 H 0.6381 -0.0727 0.1316 0.090 Uiso 1 calc R . C24 C 0.7099(5) 0.0873(10) 0.1426(4) 0.081(3) Uani 1 d . . H24 H 0.7321 0.0620 0.1051 0.097 Uiso 1 calc R . C25 C 0.7330(4) 0.2033(9) 0.1812(4) 0.079(2) Uani 1 d . . H25 H 0.7700 0.2588 0.1694 0.094 Uiso 1 calc R . C26 C 0.7018(4) 0.2386(7) 0.2376(3) 0.0555(17) Uani 1 d . . H26 H 0.7195 0.3155 0.2655 0.067 Uiso 1 calc R . C111 C 0.5190(4) 0.2557(7) 0.0236(3) 0.331(7) Uiso 0.50 d PRD . C222 C 0.4886(4) 0.3342(7) -0.0018(3) 0.331(7) Uiso 0.50 d PRD . O333 O 0.5129(4) 0.4731(7) 0.0138(3) 0.331(7) Uiso 0.50 d PRD . C444 C 0.4869(4) 0.5257(7) -0.0140(3) 0.331(7) Uiso 0.50 d PRD . C555 C 0.5112(4) 0.6646(7) 0.0016(3) 0.331(7) Uiso 0.50 d PRD . 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 Re 0.02688(11) 0.01924(11) 0.02183(10) 0.00090(8) 0.00151(7) -0.00042(9) Cl1 0.0416(6) 0.0215(5) 0.0297(5) 0.0029(4) -0.0016(5) 0.0038(5) Cl2 0.0494(7) 0.0244(6) 0.0300(6) 0.0071(5) -0.0025(5) 0.0006(5) P1 0.0294(6) 0.0241(6) 0.0267(6) -0.0015(5) 0.0005(4) -0.0017(5) P2 0.0304(6) 0.0200(6) 0.0253(5) -0.0015(4) 0.0038(4) -0.0002(5) N 0.034(2) 0.048(3) 0.031(2) -0.001(2) 0.0044(17) -0.001(2) O1 0.0314(17) 0.040(2) 0.0285(17) -0.0044(15) 0.0056(13) -0.0034(15) C1 0.035(2) 0.023(2) 0.026(2) 0.0021(19) 0.0051(18) 0.002(2) C2 0.036(3) 0.038(3) 0.027(2) -0.002(2) 0.0019(19) -0.004(2) C3 0.035(3) 0.037(3) 0.037(3) -0.002(2) -0.003(2) 0.002(2) C31 0.035(3) 0.122(7) 0.058(4) -0.018(4) 0.001(3) 0.016(4) C32 0.045(3) 0.058(4) 0.043(3) -0.014(3) -0.015(3) 0.004(3) C4 0.046(3) 0.028(3) 0.033(3) -0.005(2) -0.002(2) -0.004(2) C41 0.064(4) 0.048(4) 0.067(4) 0.013(3) 0.015(3) -0.018(3) C42 0.059(4) 0.032(3) 0.055(4) -0.009(3) -0.005(3) 0.010(3) C11 0.036(3) 0.036(3) 0.032(2) 0.004(2) 0.008(2) 0.006(2) C12 0.049(3) 0.092(6) 0.038(3) -0.016(3) 0.013(3) -0.002(4) C13 0.062(4) 0.164(10) 0.047(4) -0.025(5) 0.023(3) -0.001(6) C14 0.053(4) 0.120(7) 0.061(4) 0.010(5) 0.032(3) 0.008(4) C15 0.036(3) 0.080(5) 0.060(4) 0.011(4) 0.016(3) -0.002(3) C16 0.040(3) 0.044(3) 0.040(3) 0.008(2) 0.003(2) 0.000(3) O2 0.040(2) 0.074(3) 0.041(2) -0.018(2) 0.0057(17) -0.016(2) C5 0.038(3) 0.036(3) 0.029(2) -0.002(2) 0.002(2) 0.000(2) C6 0.040(3) 0.027(3) 0.027(2) -0.0012(19) 0.0060(19) 0.000(2) C7 0.046(3) 0.027(3) 0.036(3) -0.001(2) 0.008(2) 0.008(2) C71 0.045(3) 0.046(4) 0.081(4) -0.012(3) 0.015(3) 0.010(3) C72 0.063(4) 0.022(3) 0.065(4) -0.009(3) 0.016(3) -0.002(3) C8 0.037(3) 0.026(3) 0.032(2) -0.005(2) 0.007(2) -0.005(2) C81 0.046(3) 0.036(3) 0.039(3) -0.001(2) 0.011(2) -0.013(3) C82 0.028(2) 0.046(3) 0.047(3) -0.002(3) 0.008(2) 0.002(2) C21 0.044(3) 0.043(3) 0.027(2) -0.005(2) 0.003(2) 0.004(3) C22 0.054(4) 0.059(4) 0.045(3) -0.016(3) 0.004(3) 0.007(3) C23 0.080(5) 0.087(6) 0.055(4) -0.029(4) 0.005(4) 0.021(5) C24 0.095(6) 0.106(7) 0.047(4) -0.011(4) 0.027(4) 0.032(5) C25 0.092(6) 0.096(7) 0.062(4) 0.003(4) 0.047(4) 0.004(5) C26 0.068(4) 0.059(4) 0.046(3) -0.005(3) 0.026(3) -0.011(3) _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 Re N 1.629(4) . ? Re Cl1 2.4106(16) . ? Re Cl2 2.4334(17) . ? Re P1 2.4376(19) . ? Re P2 2.4576(18) . ? Re O1 2.466(4) . ? P1 C2 1.840(5) . ? P1 C4 1.842(6) . ? P1 C3 1.856(5) . ? P2 C6 1.839(5) . ? P2 C8 1.844(5) . ? P2 C7 1.849(5) . ? O1 C1 1.226(5) . ? C1 C11 1.496(7) . ? C1 C2 1.509(6) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C3 C31 1.520(8) . ? C3 C32 1.521(7) . ? C3 H3 0.9900 . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C31 H31C 0.9700 . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C32 H32C 0.9700 . ? C4 C41 1.525(8) . ? C4 C42 1.531(8) . ? C4 H4 0.9900 . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C41 H41C 0.9700 . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C42 H42C 0.9700 . ? C11 C12 1.385(7) . ? C11 C16 1.399(7) . ? C12 C13 1.374(9) . ? C12 H12 0.9400 . ? C13 C14 1.404(10) . ? C13 H13 0.9400 . ? C14 C15 1.368(9) . ? C14 H14 0.9400 . ? C15 C16 1.376(8) . ? C15 H15 0.9400 . ? C16 H16 0.9400 . ? O2 C5 1.206(6) . ? C5 C21 1.495(7) . ? C5 C6 1.506(6) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C7 C71 1.533(8) . ? C7 C72 1.535(7) . ? C7 H7 0.9900 . ? C71 H71A 0.9700 . ? C71 H71B 0.9700 . ? C71 H71C 0.9700 . ? C72 H72A 0.9700 . ? C72 H72B 0.9700 . ? C72 H72C 0.9700 . ? C8 C82 1.524(7) . ? C8 C81 1.538(7) . ? C8 H8 0.9900 . ? C81 H81A 0.9700 . ? C81 H81B 0.9700 . ? C81 H81C 0.9700 . ? C82 H82A 0.9700 . ? C82 H82B 0.9700 . ? C82 H82C 0.9700 . ? C21 C22 1.384(8) . ? C21 C26 1.389(8) . ? C22 C23 1.392(9) . ? C22 H22 0.9400 . ? C23 C24 1.386(11) . ? C23 H23 0.9400 . ? C24 C25 1.369(11) . ? C24 H24 0.9400 . ? C25 C26 1.384(9) . ? C25 H25 0.9400 . ? C26 H26 0.9400 . ? C111 C222 1.0159 . ? C111 C555 1.020(14) 3_665 ? C222 C555 0.013(15) 3_665 ? C222 O333 1.4276 . ? C222 C444 1.440(14) 3_665 ? C222 C444 1.8601 . ? C222 O333 1.870(14) 3_665 ? O333 C444 0.013(15) 3_665 ? O333 C444 0.8274 . ? O333 O333 0.829(13) 3_665 ? O333 C555 1.415(14) 3_665 ? O333 C555 1.8601 . ? O333 C222 1.870(14) 3_665 ? C444 O333 0.013(15) 3_665 ? C444 C444 0.826(13) 3_665 ? C444 C555 1.4276 . ? C444 C222 1.440(14) 3_665 ? C444 C555 1.850(14) 3_665 ? C555 C222 0.013(15) 3_665 ? C555 C111 1.020(14) 3_665 ? C555 O333 1.415(14) 3_665 ? C555 C444 1.850(14) 3_665 ? 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 N Re Cl1 100.21(16) . . ? N Re Cl2 101.47(16) . . ? Cl1 Re Cl2 158.21(5) . . ? N Re P1 98.56(16) . . ? Cl1 Re P1 94.58(7) . . ? Cl2 Re P1 84.32(7) . . ? N Re P2 95.40(16) . . ? Cl1 Re P2 87.61(7) . . ? Cl2 Re P2 88.25(7) . . ? P1 Re P2 165.24(4) . . ? N Re O1 171.13(17) . . ? Cl1 Re O1 79.26(9) . . ? Cl2 Re O1 79.65(10) . . ? P1 Re O1 72.73(9) . . ? P2 Re O1 93.42(9) . . ? C2 P1 C4 103.5(3) . . ? C2 P1 C3 102.1(2) . . ? C4 P1 C3 106.9(2) . . ? C2 P1 Re 104.81(17) . . ? C4 P1 Re 122.81(16) . . ? C3 P1 Re 114.11(18) . . ? C6 P2 C8 105.9(2) . . ? C6 P2 C7 106.3(2) . . ? C8 P2 C7 105.5(2) . . ? C6 P2 Re 109.50(17) . . ? C8 P2 Re 116.74(16) . . ? C7 P2 Re 112.30(18) . . ? C1 O1 Re 123.1(3) . . ? O1 C1 C11 120.2(4) . . ? O1 C1 C2 119.9(4) . . ? C11 C1 C2 119.8(4) . . ? C1 C2 P1 111.8(3) . . ? C1 C2 H2A 109.3 . . ? P1 C2 H2A 109.3 . . ? C1 C2 H2B 109.3 . . ? P1 C2 H2B 109.3 . . ? H2A C2 H2B 107.9 . . ? C31 C3 C32 111.7(5) . . ? C31 C3 P1 113.4(4) . . ? C32 C3 P1 114.4(4) . . ? C31 C3 H3 105.4 . . ? C32 C3 H3 105.4 . . ? P1 C3 H3 105.4 . . ? C3 C31 H31A 109.5 . . ? C3 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C3 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C3 C32 H32A 109.5 . . ? C3 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C3 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C41 C4 C42 110.4(5) . . ? C41 C4 P1 110.4(4) . . ? C42 C4 P1 112.7(4) . . ? C41 C4 H4 107.7 . . ? C42 C4 H4 107.7 . . ? P1 C4 H4 107.7 . . ? C4 C41 H41A 109.5 . . ? C4 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C4 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C4 C42 H42A 109.5 . . ? C4 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C4 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C12 C11 C16 120.0(5) . . ? C12 C11 C1 122.4(5) . . ? C16 C11 C1 117.5(5) . . ? C13 C12 C11 120.2(6) . . ? C13 C12 H12 119.9 . . ? C11 C12 H12 119.9 . . ? C12 C13 C14 119.2(7) . . ? C12 C13 H13 120.4 . . ? C14 C13 H13 120.4 . . ? C15 C14 C13 120.8(6) . . ? C15 C14 H14 119.6 . . ? C13 C14 H14 119.6 . . ? C14 C15 C16 120.0(6) . . ? C14 C15 H15 120.0 . . ? C16 C15 H15 120.0 . . ? C15 C16 C11 119.8(6) . . ? C15 C16 H16 120.1 . . ? C11 C16 H16 120.1 . . ? O2 C5 C21 120.0(5) . . ? O2 C5 C6 121.0(5) . . ? C21 C5 C6 118.9(4) . . ? C5 C6 P2 117.4(4) . . ? C5 C6 H6A 107.9 . . ? P2 C6 H6A 107.9 . . ? C5 C6 H6B 107.9 . . ? P2 C6 H6B 107.9 . . ? H6A C6 H6B 107.2 . . ? C71 C7 C72 111.5(5) . . ? C71 C7 P2 111.1(4) . . ? C72 C7 P2 115.3(4) . . ? C71 C7 H7 106.1 . . ? C72 C7 H7 106.1 . . ? P2 C7 H7 106.1 . . ? C7 C71 H71A 109.5 . . ? C7 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C7 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C7 C72 H72A 109.5 . . ? C7 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C7 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C82 C8 C81 111.6(4) . . ? C82 C8 P2 112.1(4) . . ? C81 C8 P2 109.8(3) . . ? C82 C8 H8 107.7 . . ? C81 C8 H8 107.7 . . ? P2 C8 H8 107.7 . . ? C8 C81 H81A 109.5 . . ? C8 C81 H81B 109.5 . . ? H81A C81 H81B 109.5 . . ? C8 C81 H81C 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? C8 C82 H82A 109.5 . . ? C8 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C8 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? C22 C21 C26 118.3(5) . . ? C22 C21 C5 118.7(5) . . ? C26 C21 C5 123.0(5) . . ? C21 C22 C23 121.1(7) . . ? C21 C22 H22 119.4 . . ? C23 C22 H22 119.4 . . ? C24 C23 C22 119.1(7) . . ? C24 C23 H23 120.5 . . ? C22 C23 H23 120.5 . . ? C25 C24 C23 120.6(7) . . ? C25 C24 H24 119.7 . . ? C23 C24 H24 119.7 . . ? C24 C25 C26 119.8(8) . . ? C24 C25 H25 120.1 . . ? C26 C25 H25 120.1 . . ? C25 C26 C21 121.0(7) . . ? C25 C26 H26 119.5 . . ? C21 C26 H26 119.5 . . ? C222 C111 C555 0.7(8) . 3_665 ? C555 C222 C111 106(10) 3_665 . ? C555 C222 O333 14(10) 3_665 . ? C111 C222 O333 118.0 . . ? C555 C222 C444 14(10) 3_665 3_665 ? C111 C222 C444 117.9(5) . 3_665 ? O333 C222 C444 0.1(6) . 3_665 ? C555 C222 C444 38(10) 3_665 . ? C111 C222 C444 142.6 . . ? O333 C222 C444 25.0 . . ? C444 C222 C444 25.1(5) 3_665 . ? C555 C222 O333 38(10) 3_665 3_665 ? C111 C222 O333 142.4(4) . 3_665 ? O333 C222 O333 24.8(4) . 3_665 ? C444 C222 O333 24.9(2) 3_665 3_665 ? C444 C222 O333 0.2(5) . 3_665 ? C444 O333 C444 84(10) 3_665 . ? C444 O333 O333 83(10) 3_665 3_665 ? C444 O333 O333 0.9(10) . 3_665 ? C444 O333 C555 166(10) 3_665 3_665 ? C444 O333 C555 108.3(5) . 3_665 ? O333 O333 C555 109.2(12) 3_665 3_665 ? C444 O333 C222 166(10) 3_665 . ? C444 O333 C222 108.2 . . ? O333 O333 C222 109.1(9) 3_665 . ? C555 O333 C222 0.1(6) 3_665 . ? C444 O333 C555 38(10) 3_665 . ? C444 O333 C555 46.8 . . ? O333 O333 C555 45.9(9) 3_665 . ? C555 O333 C555 155.1(5) 3_665 . ? C222 O333 C555 155.0 . . ? C444 O333 C222 38(10) 3_665 3_665 ? C444 O333 C222 47.1(4) . 3_665 ? O333 O333 C222 46.2(7) 3_665 3_665 ? C555 O333 C222 155.4(9) 3_665 3_665 ? C222 O333 C222 155.2(4) . 3_665 ? C555 O333 C222 0.2(5) . 3_665 ? O333 C444 C444 95(10) 3_665 3_665 ? O333 C444 O333 96(10) 3_665 . ? C444 C444 O333 0.9(10) 3_665 . ? O333 C444 C555 14(10) 3_665 . ? C444 C444 C555 107.3(9) 3_665 . ? O333 C444 C555 108.2 . . ? O333 C444 C222 14(10) 3_665 3_665 ? C444 C444 C222 107.2(12) 3_665 3_665 ? O333 C444 C222 108.1(5) . 3_665 ? C555 C444 C222 0.1(6) . 3_665 ? O333 C444 C555 142(10) 3_665 3_665 ? C444 C444 C555 47.5(8) 3_665 3_665 ? O333 C444 C555 46.6(4) . 3_665 ? C555 C444 C555 154.8(4) . 3_665 ? C222 C444 C555 154.7(9) 3_665 3_665 ? O333 C444 C222 142(10) 3_665 . ? C444 C444 C222 47.7(9) 3_665 . ? O333 C444 C222 46.8 . . ? C555 C444 C222 155.0 . . ? C222 C444 C222 154.9(5) 3_665 . ? C555 C444 C222 0.2(5) 3_665 . ? C222 C555 C111 73(10) 3_665 3_665 ? C222 C555 O333 166(10) 3_665 3_665 ? C111 C555 O333 118.8(11) 3_665 3_665 ? C222 C555 C444 166(10) 3_665 . ? C111 C555 C444 118.7(7) 3_665 . ? O333 C555 C444 0.1(6) 3_665 . ? C222 C555 C444 142(10) 3_665 3_665 ? C111 C555 C444 143.5(11) 3_665 3_665 ? O333 C555 C444 25.1(3) 3_665 3_665 ? C444 C555 C444 25.2(4) . 3_665 ? C222 C555 O333 142(10) 3_665 . ? C111 C555 O333 143.3(7) 3_665 . ? O333 C555 O333 24.9(5) 3_665 . ? C444 C555 O333 25.0 . . ? C444 C555 O333 0.2(5) 3_665 . ? 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 N Re P1 C2 -160.7(2) . . . . ? Cl1 Re P1 C2 98.24(18) . . . . ? Cl2 Re P1 C2 -59.91(18) . . . . ? P2 Re P1 C2 0.2(3) . . . . ? O1 Re P1 C2 21.0(2) . . . . ? N Re P1 C4 82.0(3) . . . . ? Cl1 Re P1 C4 -19.0(2) . . . . ? Cl2 Re P1 C4 -177.2(2) . . . . ? P2 Re P1 C4 -117.0(3) . . . . ? O1 Re P1 C4 -96.3(2) . . . . ? N Re P1 C3 -49.9(3) . . . . ? Cl1 Re P1 C3 -150.9(2) . . . . ? Cl2 Re P1 C3 50.9(2) . . . . ? P2 Re P1 C3 111.1(2) . . . . ? O1 Re P1 C3 131.8(2) . . . . ? N Re P2 C6 -59.1(2) . . . . ? Cl1 Re P2 C6 40.89(18) . . . . ? Cl2 Re P2 C6 -160.51(18) . . . . ? P1 Re P2 C6 139.8(2) . . . . ? O1 Re P2 C6 120.0(2) . . . . ? N Re P2 C8 -179.4(2) . . . . ? Cl1 Re P2 C8 -79.39(19) . . . . ? Cl2 Re P2 C8 79.22(19) . . . . ? P1 Re P2 C8 19.5(3) . . . . ? O1 Re P2 C8 -0.3(2) . . . . ? N Re P2 C7 58.6(2) . . . . ? Cl1 Re P2 C7 158.67(19) . . . . ? Cl2 Re P2 C7 -42.73(19) . . . . ? P1 Re P2 C7 -102.4(2) . . . . ? O1 Re P2 C7 -122.2(2) . . . . ? N Re O1 C1 -28.3(13) . . . . ? Cl1 Re O1 C1 -115.7(4) . . . . ? Cl2 Re O1 C1 69.8(4) . . . . ? P1 Re O1 C1 -17.4(4) . . . . ? P2 Re O1 C1 157.4(4) . . . . ? Re O1 C1 C11 -172.8(3) . . . . ? Re O1 C1 C2 3.3(6) . . . . ? O1 C1 C2 P1 18.5(6) . . . . ? C11 C1 C2 P1 -165.4(4) . . . . ? C4 P1 C2 C1 100.7(4) . . . . ? C3 P1 C2 C1 -148.3(4) . . . . ? Re P1 C2 C1 -29.1(4) . . . . ? C2 P1 C3 C31 166.9(5) . . . . ? C4 P1 C3 C31 -84.7(5) . . . . ? Re P1 C3 C31 54.5(5) . . . . ? C2 P1 C3 C32 -63.3(5) . . . . ? C4 P1 C3 C32 45.0(5) . . . . ? Re P1 C3 C32 -175.8(4) . . . . ? C2 P1 C4 C41 -172.5(4) . . . . ? C3 P1 C4 C41 80.1(4) . . . . ? Re P1 C4 C41 -54.6(4) . . . . ? C2 P1 C4 C42 -48.6(4) . . . . ? C3 P1 C4 C42 -155.9(4) . . . . ? Re P1 C4 C42 69.3(4) . . . . ? O1 C1 C11 C12 -176.2(6) . . . . ? C2 C1 C11 C12 7.6(8) . . . . ? O1 C1 C11 C16 5.4(7) . . . . ? C2 C1 C11 C16 -170.8(5) . . . . ? C16 C11 C12 C13 0.2(11) . . . . ? C1 C11 C12 C13 -178.2(7) . . . . ? C11 C12 C13 C14 0.8(14) . . . . ? C12 C13 C14 C15 -1.3(14) . . . . ? C13 C14 C15 C16 0.6(13) . . . . ? C14 C15 C16 C11 0.4(10) . . . . ? C12 C11 C16 C15 -0.8(9) . . . . ? C1 C11 C16 C15 177.6(5) . . . . ? O2 C5 C6 P2 58.1(7) . . . . ? C21 C5 C6 P2 -122.0(5) . . . . ? C8 P2 C6 C5 -56.7(4) . . . . ? C7 P2 C6 C5 55.1(4) . . . . ? Re P2 C6 C5 176.6(3) . . . . ? C6 P2 C7 C71 56.0(4) . . . . ? C8 P2 C7 C71 168.1(4) . . . . ? Re P2 C7 C71 -63.7(4) . . . . ? C6 P2 C7 C72 -72.1(5) . . . . ? C8 P2 C7 C72 40.0(5) . . . . ? Re P2 C7 C72 168.2(4) . . . . ? C6 P2 C8 C82 -58.4(4) . . . . ? C7 P2 C8 C82 -170.8(3) . . . . ? Re P2 C8 C82 63.7(4) . . . . ? C6 P2 C8 C81 176.9(3) . . . . ? C7 P2 C8 C81 64.5(4) . . . . ? Re P2 C8 C81 -60.9(4) . . . . ? O2 C5 C21 C22 -22.5(8) . . . . ? C6 C5 C21 C22 157.7(5) . . . . ? O2 C5 C21 C26 156.7(6) . . . . ? C6 C5 C21 C26 -23.2(8) . . . . ? C26 C21 C22 C23 -1.8(9) . . . . ? C5 C21 C22 C23 177.4(6) . . . . ? C21 C22 C23 C24 0.3(11) . . . . ? C22 C23 C24 C25 -0.3(12) . . . . ? C23 C24 C25 C26 1.8(13) . . . . ? C24 C25 C26 C21 -3.3(12) . . . . ? C22 C21 C26 C25 3.3(10) . . . . ? C5 C21 C26 C25 -175.9(6) . . . . ? C555 C111 C222 O333 9(63) 3_665 . . . ? C555 C111 C222 C444 9(63) 3_665 . . 3_665 ? C555 C111 C222 C444 14(63) 3_665 . . . ? C555 C111 C222 O333 14(63) 3_665 . . 3_665 ? C555 C222 O333 C444 0(3) 3_665 . . 3_665 ? C111 C222 O333 C444 -37(100) . . . 3_665 ? C444 C222 O333 C444 151(100) . . . 3_665 ? O333 C222 O333 C444 151(100) 3_665 . . 3_665 ? C555 C222 O333 C444 -151(100) 3_665 . . . ? C111 C222 O333 C444 172.3 . . . . ? C444 C222 O333 C444 -151(100) 3_665 . . . ? O333 C222 O333 C444 -0.1(9) 3_665 . . . ? C555 C222 O333 O333 -151(100) 3_665 . . 3_665 ? C111 C222 O333 O333 172.4(9) . . . 3_665 ? C444 C222 O333 O333 -151(100) 3_665 . . 3_665 ? C444 C222 O333 O333 0.1(9) . . . 3_665 ? C111 C222 O333 C555 -36(100) . . . 3_665 ? C444 C222 O333 C555 0(3) 3_665 . . 3_665 ? C444 C222 O333 C555 151(100) . . . 3_665 ? O333 C222 O333 C555 151(100) 3_665 . . 3_665 ? C555 C222 O333 C555 -151(100) 3_665 . . . ? C111 C222 O333 C555 172.3 . . . . ? C444 C222 O333 C555 -151(100) 3_665 . . . ? C444 C222 O333 C555 0.0 . . . . ? O333 C222 O333 C555 -0.1(9) 3_665 . . . ? C555 C222 O333 C222 -151(100) 3_665 . . 3_665 ? C111 C222 O333 C222 172.4(9) . . . 3_665 ? C444 C222 O333 C222 -151(100) 3_665 . . 3_665 ? C444 C222 O333 C222 0.1(9) . . . 3_665 ? O333 C222 O333 C222 0.0 3_665 . . 3_665 ? C444 O333 C444 O333 0.0(4) 3_665 . . 3_665 ? C555 O333 C444 O333 173(100) 3_665 . . 3_665 ? C222 O333 C444 O333 173(100) . . . 3_665 ? C555 O333 C444 O333 -7(59) . . . 3_665 ? C222 O333 C444 O333 -7(59) 3_665 . . 3_665 ? O333 O333 C444 C444 0.0(4) 3_665 . . 3_665 ? C555 O333 C444 C444 173(100) 3_665 . . 3_665 ? C222 O333 C444 C444 173(100) . . . 3_665 ? C555 O333 C444 C444 -7(59) . . . 3_665 ? C222 O333 C444 C444 -7(58) 3_665 . . 3_665 ? C444 O333 C444 C555 7(59) 3_665 . . . ? O333 O333 C444 C555 7(59) 3_665 . . . ? C555 O333 C444 C555 179.9(5) 3_665 . . . ? C222 O333 C444 C555 180.0 . . . . ? C222 O333 C444 C555 0.1(5) 3_665 . . . ? C444 O333 C444 C222 7(58) 3_665 . . 3_665 ? O333 O333 C444 C222 7(59) 3_665 . . 3_665 ? C555 O333 C444 C222 179.9(10) 3_665 . . 3_665 ? C222 O333 C444 C222 179.9(5) . . . 3_665 ? C555 O333 C444 C222 -0.1(5) . . . 3_665 ? C444 O333 C444 C555 -173(100) 3_665 . . 3_665 ? O333 O333 C444 C555 -173(100) 3_665 . . 3_665 ? C222 O333 C444 C555 0.1(5) . . . 3_665 ? C555 O333 C444 C555 -179.9(5) . . . 3_665 ? C222 O333 C444 C555 -179.9(10) 3_665 . . 3_665 ? C444 O333 C444 C222 -173(100) 3_665 . . . ? O333 O333 C444 C222 -173(100) 3_665 . . . ? C555 O333 C444 C222 -0.1(5) 3_665 . . . ? C555 O333 C444 C222 180.0 . . . . ? C222 O333 C444 C222 -179.9(5) 3_665 . . . ? C555 C222 C444 O333 -0.2(5) 3_665 . . 3_665 ? C111 C222 C444 O333 -22(100) . . . 3_665 ? O333 C222 C444 O333 -11(100) . . . 3_665 ? C444 C222 C444 O333 -11(100) 3_665 . . 3_665 ? C555 C222 C444 C444 11(100) 3_665 . . 3_665 ? C111 C222 C444 C444 -11.5(11) . . . 3_665 ? O333 C222 C444 C444 -0.1(11) . . . 3_665 ? O333 C222 C444 C444 11(100) 3_665 . . 3_665 ? C555 C222 C444 O333 11(100) 3_665 . . . ? C111 C222 C444 O333 -11.3 . . . . ? C444 C222 C444 O333 0.1(11) 3_665 . . . ? O333 C222 C444 O333 11(100) 3_665 . . . ? C555 C222 C444 C555 11(100) 3_665 . . . ? C111 C222 C444 C555 -11.3 . . . . ? O333 C222 C444 C555 0.0 . . . . ? C444 C222 C444 C555 0.1(11) 3_665 . . . ? O333 C222 C444 C555 11(100) 3_665 . . . ? C555 C222 C444 C222 11(100) 3_665 . . 3_665 ? C111 C222 C444 C222 -11.5(11) . . . 3_665 ? O333 C222 C444 C222 -0.1(11) . . . 3_665 ? C444 C222 C444 C222 0.0 3_665 . . 3_665 ? O333 C222 C444 C222 11(100) 3_665 . . 3_665 ? C111 C222 C444 C555 -22(100) . . . 3_665 ? O333 C222 C444 C555 -11(100) . . . 3_665 ? C444 C222 C444 C555 -11(100) 3_665 . . 3_665 ? O333 C222 C444 C555 0.2(5) 3_665 . . 3_665 ? O333 C444 C555 C222 1(4) 3_665 . . 3_665 ? C444 C444 C555 C222 -28(100) 3_665 . . 3_665 ? O333 C444 C555 C222 -28(100) . . . 3_665 ? C555 C444 C555 C222 -28(100) 3_665 . . 3_665 ? C222 C444 C555 C222 -28(100) . . . 3_665 ? O333 C444 C555 C111 -143(100) 3_665 . . 3_665 ? C444 C444 C555 C111 -172.0(16) 3_665 . . 3_665 ? O333 C444 C555 C111 -172.1(8) . . . 3_665 ? C222 C444 C555 C111 -144(100) 3_665 . . 3_665 ? C555 C444 C555 C111 -172.0(16) 3_665 . . 3_665 ? C222 C444 C555 C111 -172.1(8) . . . 3_665 ? C444 C444 C555 O333 -29(100) 3_665 . . 3_665 ? O333 C444 C555 O333 -29(100) . . . 3_665 ? C222 C444 C555 O333 -1(5) 3_665 . . 3_665 ? C555 C444 C555 O333 -29(100) 3_665 . . 3_665 ? C222 C444 C555 O333 -29(100) . . . 3_665 ? O333 C444 C555 C444 29(100) 3_665 . . 3_665 ? O333 C444 C555 C444 -0.1(9) . . . 3_665 ? C222 C444 C555 C444 28(100) 3_665 . . 3_665 ? C555 C444 C555 C444 0.0 3_665 . . 3_665 ? C222 C444 C555 C444 -0.1(9) . . . 3_665 ? O333 C444 C555 O333 29(100) 3_665 . . . ? C444 C444 C555 O333 0.1(9) 3_665 . . . ? C222 C444 C555 O333 28(100) 3_665 . . . ? C555 C444 C555 O333 0.1(9) 3_665 . . . ? C222 C444 C555 O333 0.0 . . . . ? C444 O333 C555 C222 0(3) 3_665 . . 3_665 ? C444 O333 C555 C222 169(100) . . . 3_665 ? O333 O333 C555 C222 169(100) 3_665 . . 3_665 ? C555 O333 C555 C222 169(100) 3_665 . . 3_665 ? C222 O333 C555 C222 169(100) . . . 3_665 ? C444 O333 C555 C111 -157(100) 3_665 . . 3_665 ? C444 O333 C555 C111 11.6(11) . . . 3_665 ? O333 O333 C555 C111 11.4(2) 3_665 . . 3_665 ? C555 O333 C555 C111 11.4(2) 3_665 . . 3_665 ? C222 O333 C555 C111 11.6(11) . . . 3_665 ? C222 O333 C555 C111 -158(100) 3_665 . . 3_665 ? C444 O333 C555 O333 -169(100) 3_665 . . 3_665 ? C444 O333 C555 O333 0.1(12) . . . 3_665 ? C555 O333 C555 O333 0.0 3_665 . . 3_665 ? C222 O333 C555 O333 0.1(12) . . . 3_665 ? C222 O333 C555 O333 -169(100) 3_665 . . 3_665 ? C444 O333 C555 C444 -169(100) 3_665 . . . ? O333 O333 C555 C444 -0.1(12) 3_665 . . . ? C555 O333 C555 C444 -0.1(12) 3_665 . . . ? C222 O333 C555 C444 0.0 . . . . ? C222 O333 C555 C444 -169(100) 3_665 . . . ? C444 O333 C555 C444 169(100) . . . 3_665 ? O333 O333 C555 C444 169(100) 3_665 . . 3_665 ? C555 O333 C555 C444 169(100) 3_665 . . 3_665 ? C222 O333 C555 C444 169(100) . . . 3_665 ? C222 O333 C555 C444 0(3) 3_665 . . 3_665 ?