# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # 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_bg11 _database_code_depnum_ccdc_archive 'CCDC 885061' #TrackingRef 'CoN2S2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C38 H30 Co N2 S2' _chemical_formula_weight 637.69 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.0830(4) _cell_length_b 12.7159(7) _cell_length_c 13.1932(7) _cell_angle_alpha 87.832(4) _cell_angle_beta 76.838(4) _cell_angle_gamma 85.366(4) _cell_volume 1478.62(13) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 2452 _cell_measurement_theta_min 3.4049 _cell_measurement_theta_max 28.9305 _exptl_crystal_description 'long plate' _exptl_crystal_colour black _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.04 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 0 0 1 0.0169 0.0000 -0.0006 0.9999 -0.0332 0.0005 0.0442 0 0 -1 0.0169 -0.0000 0.0006 -0.9999 0.0332 -0.0005 -0.0442 0 1 1 0.0414 0.0003 0.9991 0.9992 -0.0773 0.0002 0.0096 0 -1 -1 0.0224 -0.0003 -0.9991 -0.9992 0.0773 -0.0002 -0.0096 -1 0 0 0.1017 -1.0000 -0.0011 0.0001 -0.0161 -0.0780 0.0115 1 0 0 0.0787 1.0000 0.0011 -0.0001 0.0161 0.0780 -0.0115 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.432 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 662 _exptl_absorpt_coefficient_mu 0.753 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8578 _exptl_absorpt_correction_T_max 0.9719 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Xcalibur, Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 15.9653 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9338 _diffrn_reflns_av_R_equivalents 0.0338 _diffrn_reflns_av_sigmaI/netI 0.1749 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.41 _diffrn_reflns_theta_max 26.37 _reflns_number_total 5934 _reflns_number_gt 3112 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -8.00 86.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 17.0769 77.0000 120.0000 94 #__ type_ start__ end____ width___ exp.time_ 2 omega -7.00 31.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 17.0769 77.0000 -120.0000 38 #__ type_ start__ end____ width___ exp.time_ 3 omega -5.00 87.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 17.0769 77.0000 0.0000 92 #__ type_ start__ end____ width___ exp.time_ 4 omega -54.00 37.00 1.0000 25.0000 omega____ theta____ kappa____ phi______ frames - 17.0769 -37.0000 -150.0000 91 ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5934 _refine_ls_number_parameters 478 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0900 _refine_ls_R_factor_gt 0.0375 _refine_ls_wR_factor_ref 0.0385 _refine_ls_wR_factor_gt 0.0346 _refine_ls_goodness_of_fit_ref 0.632 _refine_ls_restrained_S_all 0.632 _refine_ls_shift/su_max 0.001 _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 Co1 Co 0.56995(4) 0.74906(3) 0.49832(3) 0.01558(11) Uani 1 1 d . . . S1 S 0.70661(7) 0.71273(6) 0.61170(4) 0.01850(18) Uani 1 1 d . . . S2 S 0.76863(7) 0.80495(6) 0.39191(4) 0.01760(18) Uani 1 1 d . . . N1 N 0.4094(2) 0.65648(17) 0.55418(13) 0.0151(5) Uani 1 1 d . . . N2 N 0.4152(2) 0.82837(17) 0.44024(13) 0.0150(5) Uani 1 1 d . . . C1 C 0.4179(3) 0.5659(2) 0.60955(17) 0.0167(7) Uani 1 1 d . . . C2 C 0.2956(3) 0.5032(2) 0.63396(19) 0.0211(7) Uani 1 1 d . . . H2 H 0.304(2) 0.4432(19) 0.6675(16) 0.025 Uiso 1 1 d . . . C3 C 0.1624(3) 0.5336(3) 0.60367(19) 0.0268(8) Uani 1 1 d . . . H3 H 0.078(2) 0.4892(18) 0.6174(16) 0.032 Uiso 1 1 d . . . C4 C 0.1517(3) 0.6268(2) 0.55062(19) 0.0213(7) Uani 1 1 d . . . H4 H 0.064(2) 0.6539(19) 0.5304(15) 0.026 Uiso 1 1 d . . . C5 C 0.2761(3) 0.6874(2) 0.52597(17) 0.0161(7) Uani 1 1 d . . . C6 C 0.2771(3) 0.7856(2) 0.46608(17) 0.0175(7) Uani 1 1 d . . . C7 C 0.1483(3) 0.8360(3) 0.4412(2) 0.0271(8) Uani 1 1 d . . . H7 H 0.055(2) 0.8008(19) 0.4656(15) 0.033 Uiso 1 1 d . . . C8 C 0.1590(3) 0.9324(3) 0.3911(2) 0.0319(8) Uani 1 1 d . . . H8 H 0.064(2) 0.9638(19) 0.3797(16) 0.038 Uiso 1 1 d . . . C9 C 0.2962(3) 0.9766(2) 0.3665(2) 0.0248(8) Uani 1 1 d . . . H9 H 0.310(2) 1.0422(19) 0.3326(17) 0.030 Uiso 1 1 d . . . C10 C 0.4256(3) 0.9224(2) 0.38911(17) 0.0172(7) Uani 1 1 d . . . C11 C 0.6230(3) 0.6078(2) 0.70330(16) 0.0135(6) Uani 1 1 d . . . C12 C 0.5614(3) 0.5278(2) 0.6417(2) 0.0166(7) Uani 1 1 d . . . H12A H 0.638(2) 0.5054(17) 0.5799(14) 0.020 Uiso 1 1 d . . . H12B H 0.539(2) 0.4631(18) 0.6846(15) 0.020 Uiso 1 1 d . . . C13 C 0.4935(2) 0.6467(2) 0.79395(16) 0.0131(6) Uani 1 1 d . . . C14 C 0.4215(3) 0.7461(2) 0.79788(19) 0.0217(7) Uani 1 1 d . . . H14 H 0.454(2) 0.8011(18) 0.7443(15) 0.026 Uiso 1 1 d . . . C15 C 0.3004(3) 0.7759(2) 0.88022(19) 0.0248(8) Uani 1 1 d . . . H15 H 0.252(2) 0.8458(19) 0.8814(15) 0.030 Uiso 1 1 d . . . C16 C 0.2499(3) 0.7036(3) 0.95876(19) 0.0252(8) Uani 1 1 d . . . H16 H 0.165(2) 0.7252(18) 1.0164(15) 0.030 Uiso 1 1 d . . . C17 C 0.3217(3) 0.6035(3) 0.95549(19) 0.0258(8) Uani 1 1 d . . . H17 H 0.289(2) 0.5553(19) 1.0115(15) 0.031 Uiso 1 1 d . . . C18 C 0.4420(3) 0.5751(2) 0.87450(19) 0.0194(7) Uani 1 1 d . . . H18 H 0.492(2) 0.5091(18) 0.8735(15) 0.023 Uiso 1 1 d . . . C19 C 0.7539(3) 0.5556(2) 0.74857(16) 0.0147(6) Uani 1 1 d . . . C20 C 0.8011(3) 0.4496(2) 0.74094(18) 0.0177(7) Uani 1 1 d . . . H20 H 0.761(2) 0.4004(18) 0.7053(15) 0.021 Uiso 1 1 d . . . C21 C 0.9152(3) 0.4069(2) 0.7894(2) 0.0246(8) Uani 1 1 d . . . H21 H 0.939(2) 0.3363(19) 0.7821(17) 0.030 Uiso 1 1 d . . . C22 C 0.9816(3) 0.4703(3) 0.8453(2) 0.0273(8) Uani 1 1 d . . . H22 H 1.060(2) 0.4453(18) 0.8822(15) 0.033 Uiso 1 1 d . . . C23 C 0.9372(3) 0.5763(3) 0.85325(19) 0.0241(8) Uani 1 1 d . . . H23 H 0.984(2) 0.6226(19) 0.8901(15) 0.029 Uiso 1 1 d . . . C24 C 0.8229(3) 0.6195(2) 0.80567(18) 0.0203(7) Uani 1 1 d . . . H24 H 0.790(2) 0.6942(18) 0.8135(15) 0.024 Uiso 1 1 d . . . C31 C 0.7060(3) 0.9025(2) 0.29883(17) 0.0150(6) Uani 1 1 d . . . C32 C 0.5733(3) 0.9713(2) 0.3615(2) 0.0157(7) Uani 1 1 d . . . H32A H 0.555(2) 1.0370(18) 0.3265(15) 0.019 Uiso 1 1 d . . . H32B H 0.600(2) 0.9962(16) 0.4286(14) 0.019 Uiso 1 1 d . . . C33 C 0.6600(3) 0.8498(2) 0.20790(17) 0.0164(7) Uani 1 1 d . . . C34 C 0.5761(3) 0.9114(2) 0.1475(2) 0.0255(8) Uani 1 1 d . . . H34 H 0.539(2) 0.9813(18) 0.1637(16) 0.031 Uiso 1 1 d . . . C35 C 0.5384(3) 0.8668(3) 0.0635(2) 0.0313(8) Uani 1 1 d . . . H35 H 0.487(2) 0.9089(18) 0.0200(16) 0.038 Uiso 1 1 d . . . C36 C 0.5836(3) 0.7642(3) 0.0370(2) 0.0305(8) Uani 1 1 d . . . H36 H 0.559(2) 0.740(2) -0.0193(17) 0.037 Uiso 1 1 d . . . C37 C 0.6681(3) 0.7036(2) 0.0953(2) 0.0266(8) Uani 1 1 d . . . H37 H 0.709(2) 0.6319(19) 0.0737(16) 0.032 Uiso 1 1 d . . . C38 C 0.7048(3) 0.7472(2) 0.18069(19) 0.0206(7) Uani 1 1 d . . . H38 H 0.764(2) 0.7009(18) 0.2245(15) 0.025 Uiso 1 1 d . . . C39 C 0.8408(3) 0.9687(2) 0.25431(17) 0.0154(6) Uani 1 1 d . . . C40 C 0.9543(4) 0.9335(3) 0.1701(2) 0.0330(9) Uani 1 1 d . . . H40 H 0.952(3) 0.875(2) 0.1459(18) 0.040 Uiso 1 1 d . . . C41 C 1.0762(3) 0.9924(3) 0.1285(2) 0.0382(9) Uani 1 1 d . . . H41 H 1.149(3) 0.973(2) 0.0682(17) 0.046 Uiso 1 1 d . . . C42 C 1.0882(3) 1.0883(3) 0.1690(2) 0.0348(9) Uani 1 1 d . . . H42 H 1.171(3) 1.129(2) 0.1416(17) 0.042 Uiso 1 1 d . . . C43 C 0.9785(3) 1.1245(2) 0.2529(2) 0.0276(8) Uani 1 1 d . . . H43 H 0.987(3) 1.1891(19) 0.2839(16) 0.033 Uiso 1 1 d . . . C44 C 0.8571(3) 1.0647(2) 0.2950(2) 0.0213(7) Uani 1 1 d . . . H44 H 0.785(2) 1.0924(18) 0.3560(15) 0.026 Uiso 1 1 d . . . 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 Co1 0.0143(2) 0.0184(3) 0.01465(19) 0.00229(16) -0.00444(16) -0.00241(19) S1 0.0180(4) 0.0226(5) 0.0162(3) 0.0052(3) -0.0055(3) -0.0070(3) S2 0.0149(4) 0.0205(5) 0.0171(4) 0.0057(3) -0.0041(3) -0.0013(3) N1 0.0148(12) 0.0192(16) 0.0105(11) -0.0009(10) -0.0007(10) -0.0029(11) N2 0.0148(13) 0.0158(16) 0.0155(11) -0.0017(10) -0.0053(10) -0.0021(11) C1 0.0198(16) 0.024(2) 0.0065(13) -0.0022(12) -0.0016(12) -0.0061(14) C2 0.0241(17) 0.026(2) 0.0119(14) 0.0065(13) -0.0008(13) -0.0082(15) C3 0.0186(17) 0.043(2) 0.0193(15) 0.0005(15) -0.0012(13) -0.0155(15) C4 0.0156(16) 0.028(2) 0.0199(15) -0.0008(14) -0.0042(13) -0.0014(15) C5 0.0126(15) 0.022(2) 0.0135(14) -0.0042(12) -0.0026(12) 0.0003(13) C6 0.0139(15) 0.021(2) 0.0190(15) -0.0060(13) -0.0048(12) -0.0015(14) C7 0.0141(16) 0.037(2) 0.0316(17) 0.0016(16) -0.0071(14) -0.0026(16) C8 0.0189(18) 0.039(2) 0.0407(18) 0.0048(16) -0.0159(15) 0.0049(17) C9 0.0229(18) 0.018(2) 0.0333(17) 0.0065(14) -0.0091(15) 0.0034(15) C10 0.0188(16) 0.019(2) 0.0136(14) -0.0035(13) -0.0037(12) 0.0017(14) C11 0.0157(15) 0.0124(18) 0.0132(13) -0.0012(12) -0.0054(11) 0.0001(13) C12 0.0181(16) 0.0111(19) 0.0175(15) 0.0001(13) 0.0010(13) 0.0024(14) C13 0.0116(15) 0.0187(19) 0.0100(13) 0.0005(12) -0.0043(11) -0.0025(13) C14 0.0257(17) 0.023(2) 0.0173(15) 0.0036(13) -0.0075(13) 0.0010(15) C15 0.0301(18) 0.023(2) 0.0213(15) -0.0018(14) -0.0087(14) 0.0093(15) C16 0.0179(17) 0.033(2) 0.0222(16) -0.0058(15) 0.0000(13) -0.0004(16) C17 0.0244(18) 0.027(2) 0.0212(16) 0.0035(14) 0.0044(14) -0.0044(16) C18 0.0214(17) 0.0119(19) 0.0230(15) -0.0010(13) -0.0017(13) 0.0006(13) C19 0.0131(15) 0.020(2) 0.0104(13) 0.0032(12) -0.0013(11) -0.0019(13) C20 0.0164(16) 0.019(2) 0.0162(15) -0.0012(13) 0.0008(12) -0.0033(14) C21 0.0221(17) 0.025(2) 0.0207(16) 0.0096(15) 0.0036(13) 0.0051(16) C22 0.0162(17) 0.045(3) 0.0188(16) 0.0057(15) -0.0035(13) 0.0054(16) C23 0.0201(17) 0.030(2) 0.0235(17) 0.0024(14) -0.0067(13) -0.0064(15) C24 0.0183(16) 0.023(2) 0.0190(15) 0.0019(14) -0.0036(12) -0.0016(15) C31 0.0171(15) 0.0149(18) 0.0144(14) 0.0011(12) -0.0062(12) -0.0010(13) C32 0.0193(16) 0.0090(19) 0.0192(15) 0.0037(13) -0.0059(13) -0.0006(14) C33 0.0149(15) 0.017(2) 0.0171(14) -0.0007(13) -0.0026(12) -0.0046(13) C34 0.0342(19) 0.020(2) 0.0241(16) -0.0017(15) -0.0136(14) 0.0072(15) C35 0.036(2) 0.039(3) 0.0249(17) -0.0002(16) -0.0210(15) 0.0048(17) C36 0.0248(18) 0.046(3) 0.0250(17) -0.0113(17) -0.0107(14) -0.0071(17) C37 0.0262(18) 0.020(2) 0.0334(17) -0.0072(15) -0.0066(14) 0.0000(15) C38 0.0242(17) 0.016(2) 0.0226(16) -0.0006(13) -0.0066(13) -0.0009(14) C39 0.0159(15) 0.0175(19) 0.0143(14) 0.0013(12) -0.0073(12) -0.0003(13) C40 0.0337(19) 0.028(2) 0.0343(19) -0.0114(16) 0.0046(15) -0.0153(19) C41 0.034(2) 0.045(3) 0.0318(18) -0.0078(17) 0.0084(15) -0.0193(19) C42 0.032(2) 0.036(3) 0.0372(19) 0.0071(16) -0.0017(16) -0.0220(18) C43 0.0345(19) 0.015(2) 0.0356(18) 0.0006(15) -0.0127(15) -0.0035(16) C44 0.0220(18) 0.020(2) 0.0229(16) 0.0026(14) -0.0067(13) -0.0056(15) _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 Co1 N2 1.9446(18) . ? Co1 N1 1.944(2) . ? Co1 S1 2.1662(7) . ? Co1 S2 2.1703(7) . ? S1 C11 1.855(2) . ? S2 C31 1.860(2) . ? N1 C1 1.347(3) . ? N1 C5 1.369(3) . ? N2 C10 1.349(3) . ? N2 C6 1.374(3) . ? C1 C2 1.391(3) . ? C1 C12 1.499(3) . ? C2 C3 1.381(3) . ? C3 C4 1.361(4) . ? C4 C5 1.390(3) . ? C5 C6 1.451(3) . ? C6 C7 1.388(3) . ? C7 C8 1.370(4) . ? C8 C9 1.375(4) . ? C9 C10 1.400(3) . ? C10 C32 1.488(3) . ? C11 C13 1.539(3) . ? C11 C12 1.539(3) . ? C11 C19 1.542(3) . ? C13 C14 1.373(3) . ? C13 C18 1.395(3) . ? C14 C15 1.397(3) . ? C15 C16 1.382(3) . ? C16 C17 1.379(4) . ? C17 C18 1.378(3) . ? C19 C20 1.381(3) . ? C19 C24 1.401(3) . ? C20 C21 1.401(3) . ? C21 C22 1.372(4) . ? C22 C23 1.375(4) . ? C23 C24 1.397(3) . ? C31 C32 1.527(3) . ? C31 C39 1.535(3) . ? C31 C33 1.548(3) . ? C33 C38 1.371(3) . ? C33 C34 1.401(3) . ? C34 C35 1.386(4) . ? C35 C36 1.370(4) . ? C36 C37 1.379(3) . ? C37 C38 1.391(3) . ? C39 C44 1.384(3) . ? C39 C40 1.392(3) . ? C40 C41 1.384(4) . ? C41 C42 1.372(4) . ? C42 C43 1.376(4) . ? C43 C44 1.388(3) . ? 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 Co1 N1 84.03(8) . . ? N2 Co1 S1 155.31(6) . . ? N1 Co1 S1 98.14(6) . . ? N2 Co1 S2 98.40(6) . . ? N1 Co1 S2 157.84(6) . . ? S1 Co1 S2 88.80(3) . . ? C11 S1 Co1 109.82(7) . . ? C31 S2 Co1 108.86(8) . . ? C1 N1 C5 118.7(2) . . ? C1 N1 Co1 128.08(16) . . ? C5 N1 Co1 113.11(17) . . ? C10 N2 C6 118.9(2) . . ? C10 N2 Co1 127.59(17) . . ? C6 N2 Co1 113.17(16) . . ? N1 C1 C2 120.5(2) . . ? N1 C1 C12 120.9(2) . . ? C2 C1 C12 118.5(2) . . ? C3 C2 C1 120.7(3) . . ? C4 C3 C2 119.0(3) . . ? C3 C4 C5 119.3(2) . . ? N1 C5 C4 121.9(2) . . ? N1 C5 C6 115.0(2) . . ? C4 C5 C6 123.1(2) . . ? N2 C6 C7 122.0(3) . . ? N2 C6 C5 114.5(2) . . ? C7 C6 C5 123.3(2) . . ? C8 C7 C6 118.8(3) . . ? C7 C8 C9 119.5(3) . . ? C8 C9 C10 120.5(3) . . ? N2 C10 C9 120.2(2) . . ? N2 C10 C32 120.0(2) . . ? C9 C10 C32 119.7(3) . . ? C13 C11 C12 108.2(2) . . ? C13 C11 C19 108.61(17) . . ? C12 C11 C19 110.8(2) . . ? C13 C11 S1 114.98(18) . . ? C12 C11 S1 108.44(15) . . ? C19 C11 S1 105.83(16) . . ? C1 C12 C11 114.7(2) . . ? C14 C13 C18 118.2(2) . . ? C14 C13 C11 123.9(2) . . ? C18 C13 C11 117.9(2) . . ? C13 C14 C15 121.4(2) . . ? C16 C15 C14 119.6(3) . . ? C17 C16 C15 119.4(3) . . ? C18 C17 C16 120.6(3) . . ? C17 C18 C13 120.8(3) . . ? C20 C19 C24 118.6(2) . . ? C20 C19 C11 124.1(2) . . ? C24 C19 C11 117.2(2) . . ? C19 C20 C21 120.7(3) . . ? C22 C21 C20 120.2(3) . . ? C21 C22 C23 120.1(3) . . ? C22 C23 C24 120.1(3) . . ? C23 C24 C19 120.3(3) . . ? C32 C31 C39 110.5(2) . . ? C32 C31 C33 111.06(19) . . ? C39 C31 C33 108.84(18) . . ? C32 C31 S2 106.85(15) . . ? C39 C31 S2 106.67(16) . . ? C33 C31 S2 112.82(18) . . ? C10 C32 C31 115.5(2) . . ? C38 C33 C34 118.7(2) . . ? C38 C33 C31 122.8(2) . . ? C34 C33 C31 118.4(2) . . ? C35 C34 C33 119.4(3) . . ? C36 C35 C34 121.4(2) . . ? C35 C36 C37 119.5(3) . . ? C36 C37 C38 119.6(3) . . ? C33 C38 C37 121.5(2) . . ? C44 C39 C40 116.7(3) . . ? C44 C39 C31 122.6(2) . . ? C40 C39 C31 120.7(3) . . ? C41 C40 C39 121.5(3) . . ? C42 C41 C40 120.6(3) . . ? C41 C42 C43 119.1(3) . . ? C42 C43 C44 120.1(3) . . ? C39 C44 C43 122.0(3) . . ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 26.30 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.468 _refine_diff_density_min -0.375 _refine_diff_density_rms 0.061 # Attachment 'carole_duboc.vcf'