# Supplementary Material (ESI) for New Journal of Chemistry # This journal is (c) The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2007 data_global _journal_coden_Cambridge 440 loop_ _publ_author_name 'Narcis Avarvari' 'Marius Andruh' 'Pascale Auban-Senzier' 'Diana Branzea' 'Enric Canadell' 'Augustin M. Madalan' _publ_contact_author_name 'Narcis Avarvari' _publ_contact_author_address ; Laboratoire Chimie, Ingenierie Moleculaire et Materiaux UMR - 6200 CNRS Universite d'Angers UFR Sciences Angers 49045 FRANCE ; _publ_contact_author_email NARCIS.AVARVARI@UNIV-ANGERS.FR _publ_requested_journal 'New Journal of Chemistry' _publ_section_title ; Conducting Mixed Valence Salt of Bis(ethylenedithio)-tetrathiafulvalene (BEDT-TTF) with the Paramagnetic Heteroleptic Anion [CrIII(oxalate)2(2,2'-bipyridine)]- ; data_ame11 _database_code_depnum_ccdc_archive 'CCDC 663262' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common (BEDT-TTF)2[Cr(ox)2(2,2'-bipy)],CHCl2CH2Cl _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H27 Cl3 Cr N2 O8 S16' _chemical_formula_weight 1286.91 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cr Cr 0.3209 0.6236 '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' O O 0.0106 0.0060 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.4268(6) _cell_length_b 51.0126(19) _cell_length_c 8.3365(5) _cell_angle_alpha 90.00 _cell_angle_beta 91.829(7) _cell_angle_gamma 90.00 _cell_volume 4857.0(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7998 _cell_measurement_theta_min 1.75 _cell_measurement_theta_max 24.85 _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.760 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2608 _exptl_absorpt_coefficient_mu 1.141 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6015 _exptl_absorpt_correction_T_max 0.8365 _exptl_absorpt_process_details wingx _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 STOE-IPDS _diffrn_measurement_method 'Oscillation, Phi. incr. = 0.5' _diffrn_detector_area_resol_mean 6.66 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26915 _diffrn_reflns_av_R_equivalents 0.1062 _diffrn_reflns_av_sigmaI/netI 0.0797 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -60 _diffrn_reflns_limit_k_max 57 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 1.78 _diffrn_reflns_theta_max 24.91 _reflns_number_total 7770 _reflns_number_gt 4815 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'EXPOSE [STOE-IPDS]' _computing_cell_refinement 'SELECT, CELL [STOE-IPDS]' _computing_data_reduction 'INTEGRATE [STOE-IPDS]' _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^)+(0.1001P)^2^+0.0000P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7770 _refine_ls_number_parameters 595 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1013 _refine_ls_R_factor_gt 0.0656 _refine_ls_wR_factor_ref 0.1757 _refine_ls_wR_factor_gt 0.1553 _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_restrained_S_all 0.998 _refine_ls_shift/su_max 0.000 _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 Cr1 Cr 0.09657(7) 0.059389(16) 0.23516(11) 0.0386(2) Uani 1 1 d . . . O1 O 0.2017(3) 0.05414(8) 0.4216(5) 0.0494(10) Uani 1 1 d . . . O2 O 0.1869(4) 0.09103(7) 0.2093(5) 0.0478(9) Uani 1 1 d . . . O3 O 0.3348(4) 0.07596(9) 0.5713(6) 0.0601(11) Uani 1 1 d . . . O4 O 0.3357(4) 0.11298(9) 0.3229(6) 0.0643(12) Uani 1 1 d . . . O5 O -0.0195(4) 0.07661(8) 0.3640(5) 0.0516(10) Uani 1 1 d . . . O6 O -0.0142(3) 0.06684(7) 0.0596(5) 0.0456(9) Uani 1 1 d . . . O7 O -0.1753(4) 0.10264(10) 0.3300(6) 0.0803(16) Uani 1 1 d . . . O8 O -0.1982(4) 0.08054(10) 0.0181(7) 0.0711(14) Uani 1 1 d . . . N1 N 0.0286(4) 0.02192(9) 0.2562(6) 0.0433(11) Uani 1 1 d . . . N2 N 0.2035(4) 0.03777(10) 0.0893(6) 0.0482(12) Uani 1 1 d . . . C11 C -0.0684(5) 0.01569(12) 0.3328(8) 0.0541(16) Uani 1 1 d . . . H11 H -0.1132 0.0290 0.3766 0.065 Uiso 1 1 calc R . . C12 C -0.1039(6) -0.01027(15) 0.3485(9) 0.069(2) Uani 1 1 d . . . H12 H -0.1714 -0.0144 0.4026 0.083 Uiso 1 1 calc R . . C13 C -0.0385(7) -0.02941(13) 0.2837(10) 0.071(2) Uani 1 1 d . . . H13 H -0.0614 -0.0468 0.2933 0.085 Uiso 1 1 calc R . . C14 C 0.0606(7) -0.02348(12) 0.2043(9) 0.0655(19) Uani 1 1 d . . . H14 H 0.1065 -0.0367 0.1617 0.079 Uiso 1 1 calc R . . C15 C 0.0915(6) 0.00268(12) 0.1887(8) 0.0514(15) Uani 1 1 d . . . C16 C 0.1902(5) 0.01149(12) 0.0958(7) 0.0486(14) Uani 1 1 d . . . C17 C 0.2636(7) -0.00485(15) 0.0115(9) 0.071(2) Uani 1 1 d . . . H17 H 0.2548 -0.0230 0.0164 0.085 Uiso 1 1 calc R . . C18 C 0.3507(7) 0.00621(19) -0.0808(10) 0.082(2) Uani 1 1 d . . . H18 H 0.4019 -0.0044 -0.1360 0.098 Uiso 1 1 calc R . . C19 C 0.3595(6) 0.0324(2) -0.0887(9) 0.077(2) Uani 1 1 d . . . H19 H 0.4148 0.0400 -0.1537 0.093 Uiso 1 1 calc R . . C20 C 0.2875(6) 0.04796(15) -0.0016(8) 0.0600(17) Uani 1 1 d . . . H20 H 0.2969 0.0661 -0.0053 0.072 Uiso 1 1 calc R . . C21 C 0.2708(4) 0.07369(11) 0.4519(7) 0.0412(13) Uani 1 1 d . . . C22 C 0.2665(5) 0.09479(10) 0.3191(7) 0.0433(13) Uani 1 1 d . . . C23 C -0.1047(5) 0.08726(12) 0.2802(8) 0.0525(16) Uani 1 1 d . . . C24 C -0.1108(5) 0.07800(10) 0.1018(8) 0.0469(14) Uani 1 1 d . . . S1A S 0.72315(12) 0.16408(3) 0.6307(2) 0.0544(4) Uani 1 1 d . . . S2A S 0.43616(12) 0.16314(3) 0.4653(2) 0.0487(4) Uani 1 1 d . . . S3A S 0.69829(13) 0.22092(3) 0.6104(2) 0.0561(4) Uani 1 1 d . . . S4A S 0.45923(13) 0.22067(3) 0.4732(3) 0.0574(4) Uani 1 1 d . . . S5A S 0.69856(13) 0.28398(3) 0.6104(2) 0.0555(4) Uani 1 1 d . . . S6A S 0.45901(14) 0.28414(3) 0.4743(2) 0.0572(4) Uani 1 1 d . . . S7A S 0.71515(13) 0.34136(3) 0.6459(2) 0.0500(4) Uani 1 1 d . . . S8A S 0.42560(12) 0.34082(3) 0.4931(2) 0.0489(4) Uani 1 1 d . . . C1A C 0.6398(5) 0.13666(11) 0.5578(7) 0.0454(13) Uani 1 1 d . . . H1A1 H 0.6509 0.1349 0.4434 0.055 Uiso 1 1 calc R . . H1A2 H 0.6701 0.1209 0.6091 0.055 Uiso 1 1 calc R . . C2A C 0.5100(5) 0.13849(10) 0.5863(7) 0.0429(13) Uani 1 1 d . . . H2A1 H 0.4990 0.1424 0.6987 0.051 Uiso 1 1 calc R . . H2A2 H 0.4743 0.1216 0.5636 0.051 Uiso 1 1 calc R . . C3A C 0.6337(5) 0.19028(10) 0.5751(7) 0.0421(13) Uani 1 1 d . . . C4A C 0.5241(5) 0.19024(10) 0.5131(7) 0.0412(13) Uani 1 1 d . . . C5A C 0.5777(5) 0.23890(11) 0.5421(8) 0.0475(14) Uani 1 1 d . . . C6A C 0.5790(5) 0.26583(11) 0.5430(8) 0.0466(14) Uani 1 1 d . . . C7A C 0.6301(5) 0.31458(10) 0.5905(7) 0.0425(13) Uani 1 1 d . . . C8A C 0.5188(4) 0.31441(10) 0.5312(7) 0.0392(12) Uani 1 1 d . . . C9A C 0.6407(5) 0.36647(11) 0.5312(8) 0.0486(14) Uani 1 1 d . . . H9A1 H 0.6771 0.3832 0.5557 0.058 Uiso 1 1 calc R . . H9A2 H 0.6500 0.3630 0.4179 0.058 Uiso 1 1 calc R . . C10A C 0.5124(5) 0.36826(12) 0.5634(9) 0.0546(16) Uani 1 1 d . . . H10A H 0.4815 0.3841 0.5132 0.066 Uiso 1 1 calc R . . H10B H 0.5033 0.3700 0.6782 0.066 Uiso 1 1 calc R . . S1B S 1.20902(13) 0.13131(3) 0.7103(2) 0.0521(4) Uani 1 1 d . . . S2B S 0.92763(12) 0.13212(3) 0.8667(2) 0.0502(4) Uani 1 1 d . . . S3B S 1.19168(12) 0.18874(3) 0.73075(19) 0.0441(4) Uani 1 1 d . . . S4B S 0.95668(12) 0.18959(3) 0.86261(19) 0.0443(4) Uani 1 1 d . . . S5B S 1.19272(13) 0.25215(3) 0.7251(2) 0.0490(4) Uani 1 1 d . . . S6B S 0.96313(13) 0.25255(3) 0.8730(2) 0.0491(4) Uani 1 1 d . . . S7B S 1.21343(14) 0.30916(3) 0.6998(2) 0.0569(4) Uani 1 1 d . . . S8B S 0.94170(14) 0.30965(3) 0.8865(2) 0.0569(4) Uani 1 1 d . . . C1B C 1.1227(6) 0.10492(12) 0.7865(9) 0.0608(18) Uani 1 1 d . . . H1B1 H 1.1506 0.0886 0.7425 0.073 Uiso 1 1 calc R . . H1B2 H 1.1347 0.1041 0.9021 0.073 Uiso 1 1 calc R . . C2B C 0.9943(6) 0.10728(12) 0.7485(8) 0.0599(18) Uani 1 1 d . . . H2B1 H 0.9568 0.0906 0.7682 0.072 Uiso 1 1 calc R . . H2B2 H 0.9824 0.1114 0.6356 0.072 Uiso 1 1 calc R . . C3B C 1.1254(5) 0.15842(10) 0.7642(7) 0.0399(12) Uani 1 1 d . . . C4B C 1.0164(5) 0.15885(10) 0.8221(7) 0.0417(13) Uani 1 1 d . . . C5B C 1.0757(5) 0.20744(10) 0.7986(7) 0.0384(12) Uani 1 1 d . . . C6B C 1.0776(4) 0.23418(10) 0.7990(7) 0.0383(12) Uani 1 1 d . . . C7B C 1.1308(5) 0.28249(10) 0.7615(7) 0.0416(13) Uani 1 1 d . . . C8B C 1.0250(5) 0.28286(10) 0.8305(7) 0.0428(13) Uani 1 1 d . . . C9B C 1.1432(6) 0.33589(13) 0.7941(10) 0.067(2) Uani 1 1 d . . . H9B1 H 1.1704 0.3363 0.9055 0.080 Uiso 1 1 calc R . . H9B2 H 1.1699 0.3519 0.7444 0.080 Uiso 1 1 calc R . . C10B C 1.0146(6) 0.33643(13) 0.7913(10) 0.069(2) Uani 1 1 d . . . H10C H 0.9871 0.3371 0.6801 0.082 Uiso 1 1 calc R . . H10D H 0.9903 0.3526 0.8421 0.082 Uiso 1 1 calc R . . Cl1 Cl 0.5243(3) 0.05518(6) 0.2380(3) 0.1224(10) Uani 1 1 d . . . Cl2 Cl 0.6409(3) 0.06586(6) 0.7269(3) 0.1147(9) Uani 1 1 d . . . Cl3 Cl 0.6456(3) 0.01921(6) 0.5293(5) 0.1387(12) Uani 1 1 d . . . C25 C 0.5920(9) 0.0679(2) 0.4156(13) 0.100(3) Uani 1 1 d . . . H25A H 0.6748 0.0706 0.3994 0.120 Uiso 1 1 calc R . . H25B H 0.5576 0.0847 0.4409 0.120 Uiso 1 1 calc R . . C26 C 0.5766(7) 0.04989(19) 0.5474(12) 0.089(3) Uani 1 1 d . . . H26 H 0.4927 0.0472 0.5621 0.107 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cr1 0.0395(4) 0.0313(4) 0.0447(5) 0.0008(4) -0.0030(4) -0.0014(3) O1 0.050(2) 0.044(2) 0.054(2) 0.0082(19) -0.010(2) -0.0075(17) O2 0.055(2) 0.039(2) 0.049(2) 0.0052(19) -0.005(2) -0.0058(18) O3 0.052(2) 0.072(3) 0.056(3) -0.006(2) -0.011(2) 0.003(2) O4 0.066(3) 0.054(3) 0.073(3) -0.001(2) -0.001(2) -0.024(2) O5 0.051(2) 0.054(2) 0.049(2) -0.006(2) 0.003(2) 0.000(2) O6 0.045(2) 0.041(2) 0.050(2) -0.0030(18) -0.0025(19) 0.0056(16) O7 0.075(3) 0.076(3) 0.091(4) -0.012(3) 0.023(3) 0.030(3) O8 0.050(3) 0.075(3) 0.087(4) -0.007(3) -0.021(3) 0.015(2) N1 0.044(2) 0.035(2) 0.050(3) 0.002(2) -0.009(2) -0.004(2) N2 0.047(3) 0.048(3) 0.050(3) -0.001(2) -0.005(2) 0.002(2) C11 0.052(3) 0.048(3) 0.061(4) 0.015(3) -0.013(3) -0.006(3) C12 0.067(4) 0.067(5) 0.073(5) 0.026(4) -0.022(4) -0.030(4) C13 0.092(5) 0.035(3) 0.083(5) 0.004(4) -0.024(5) -0.017(4) C14 0.096(5) 0.032(3) 0.067(4) -0.002(3) -0.029(4) -0.004(3) C15 0.064(4) 0.039(3) 0.049(3) -0.002(3) -0.024(3) 0.004(3) C16 0.052(3) 0.045(3) 0.048(3) -0.005(3) -0.014(3) 0.006(3) C17 0.085(5) 0.060(4) 0.067(5) -0.015(4) -0.011(4) 0.028(4) C18 0.080(5) 0.097(6) 0.068(5) -0.026(5) 0.005(4) 0.035(5) C19 0.052(4) 0.117(7) 0.063(5) -0.015(5) 0.008(4) 0.015(4) C20 0.052(4) 0.070(4) 0.058(4) 0.001(4) 0.003(3) -0.002(3) C21 0.032(3) 0.050(3) 0.041(3) -0.001(3) -0.002(3) 0.008(2) C22 0.043(3) 0.034(3) 0.053(4) -0.007(3) 0.006(3) -0.002(2) C23 0.048(3) 0.044(3) 0.066(4) -0.001(3) 0.007(3) 0.001(3) C24 0.047(3) 0.032(3) 0.062(4) 0.002(3) 0.001(3) 0.002(2) S1A 0.0397(7) 0.0391(7) 0.0834(12) 0.0117(8) -0.0124(8) -0.0037(6) S2A 0.0414(7) 0.0360(7) 0.0679(10) 0.0002(7) -0.0110(7) -0.0042(6) S3A 0.0442(8) 0.0363(7) 0.0871(12) -0.0043(8) -0.0115(8) -0.0037(6) S4A 0.0446(8) 0.0345(7) 0.0921(13) -0.0038(8) -0.0146(8) 0.0021(6) S5A 0.0424(8) 0.0350(7) 0.0884(12) -0.0044(8) -0.0097(8) 0.0002(6) S6A 0.0443(8) 0.0369(7) 0.0894(13) -0.0082(8) -0.0130(8) -0.0010(6) S7A 0.0471(8) 0.0384(7) 0.0636(10) 0.0001(7) -0.0097(7) -0.0067(6) S8A 0.0406(7) 0.0364(7) 0.0695(10) 0.0073(7) -0.0017(7) -0.0018(6) C1A 0.045(3) 0.040(3) 0.052(3) 0.000(3) 0.000(3) 0.004(2) C2A 0.045(3) 0.037(3) 0.046(3) -0.002(2) 0.001(3) -0.005(2) C3A 0.041(3) 0.033(3) 0.052(3) 0.004(2) 0.002(3) -0.004(2) C4A 0.041(3) 0.034(3) 0.048(3) -0.003(2) 0.001(3) -0.002(2) C5A 0.044(3) 0.038(3) 0.061(4) -0.004(3) -0.002(3) -0.006(2) C6A 0.048(3) 0.032(3) 0.059(4) -0.005(3) 0.003(3) 0.002(2) C7A 0.053(3) 0.029(2) 0.045(3) -0.002(2) 0.001(3) -0.005(2) C8A 0.036(3) 0.033(3) 0.049(3) 0.001(2) 0.000(3) -0.002(2) C9A 0.047(3) 0.038(3) 0.061(4) 0.001(3) 0.005(3) -0.007(2) C10A 0.052(3) 0.043(3) 0.070(4) -0.002(3) 0.006(3) -0.001(3) S1B 0.0467(8) 0.0338(7) 0.0766(11) -0.0029(7) 0.0134(8) 0.0033(6) S2B 0.0433(7) 0.0331(7) 0.0749(11) 0.0048(7) 0.0122(8) 0.0000(6) S3B 0.0417(7) 0.0328(7) 0.0582(9) -0.0022(6) 0.0070(7) -0.0008(5) S4B 0.0411(7) 0.0319(7) 0.0602(9) 0.0009(6) 0.0059(7) 0.0022(5) S5B 0.0431(7) 0.0334(7) 0.0711(10) -0.0018(7) 0.0123(8) -0.0003(5) S6B 0.0428(7) 0.0332(7) 0.0719(10) 0.0011(7) 0.0123(8) -0.0001(6) S7B 0.0575(9) 0.0368(7) 0.0776(11) -0.0008(7) 0.0185(9) -0.0082(6) S8B 0.0541(9) 0.0367(7) 0.0809(12) 0.0005(8) 0.0168(9) 0.0075(6) C1B 0.072(4) 0.040(3) 0.072(4) 0.003(3) 0.025(4) 0.012(3) C2B 0.075(4) 0.046(3) 0.060(4) -0.011(3) 0.016(4) -0.014(3) C3B 0.045(3) 0.032(3) 0.043(3) 0.004(2) -0.003(3) 0.000(2) C4B 0.040(3) 0.033(3) 0.052(3) 0.007(2) 0.000(3) 0.005(2) C5B 0.040(3) 0.032(3) 0.044(3) 0.003(2) 0.000(2) 0.001(2) C6B 0.039(3) 0.033(3) 0.043(3) -0.001(2) 0.000(2) -0.001(2) C7B 0.043(3) 0.032(3) 0.049(3) -0.002(2) -0.002(3) -0.001(2) C8B 0.044(3) 0.036(3) 0.048(3) 0.000(3) 0.000(3) -0.002(2) C9B 0.068(4) 0.042(3) 0.091(5) -0.001(4) 0.004(4) -0.010(3) C10B 0.071(4) 0.045(4) 0.090(5) 0.003(4) 0.013(4) 0.000(3) Cl1 0.139(2) 0.127(2) 0.1001(18) -0.0442(17) -0.0168(17) 0.0353(19) Cl2 0.145(2) 0.1015(18) 0.0952(17) -0.0013(15) -0.0378(17) -0.0037(16) Cl3 0.154(3) 0.099(2) 0.161(3) -0.011(2) -0.036(2) 0.0430(19) C25 0.096(6) 0.087(6) 0.116(8) -0.005(6) -0.001(6) -0.008(5) C26 0.065(5) 0.101(7) 0.102(7) 0.006(6) 0.007(5) 0.013(4) _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 Cr1 O2 1.932(4) . ? Cr1 O6 1.942(4) . ? Cr1 O5 1.943(4) . ? Cr1 O1 1.952(4) . ? Cr1 N2 2.069(5) . ? Cr1 N1 2.072(4) . ? O1 C21 1.292(7) . ? O2 C22 1.285(7) . ? O3 C21 1.222(7) . ? O4 C22 1.218(6) . ? O5 C23 1.299(8) . ? O6 C24 1.300(7) . ? O7 C23 1.209(7) . ? O8 C24 1.207(7) . ? N1 C11 1.336(7) . ? N1 C15 1.350(7) . ? N2 C20 1.347(8) . ? N2 C16 1.351(7) . ? C11 C12 1.392(9) . ? C12 C13 1.353(11) . ? C13 C14 1.363(11) . ? C14 C15 1.388(8) . ? C15 C16 1.459(9) . ? C16 C17 1.389(9) . ? C17 C18 1.397(11) . ? C18 C19 1.341(12) . ? C19 C20 1.369(10) . ? C21 C22 1.543(8) . ? C23 C24 1.560(9) . ? S1A C3A 1.737(6) . ? S1A C1A 1.788(6) . ? S2A C4A 1.747(5) . ? S2A C2A 1.805(6) . ? S3A C5A 1.736(6) . ? S3A C3A 1.749(5) . ? S4A C5A 1.726(6) . ? S4A C4A 1.748(6) . ? S5A C6A 1.729(6) . ? S5A C7A 1.752(6) . ? S6A C6A 1.740(6) . ? S6A C8A 1.748(5) . ? S7A C7A 1.730(6) . ? S7A C9A 1.797(6) . ? S8A C8A 1.741(5) . ? S8A C10A 1.802(6) . ? C1A C2A 1.512(7) . ? C3A C4A 1.339(8) . ? C5A C6A 1.374(8) . ? C7A C8A 1.350(8) . ? C9A C10A 1.501(8) . ? S1B C3B 1.748(5) . ? S1B C1B 1.797(6) . ? S2B C4B 1.747(5) . ? S2B C2B 1.791(6) . ? S3B C5B 1.742(5) . ? S3B C3B 1.748(5) . ? S4B C5B 1.735(5) . ? S4B C4B 1.748(5) . ? S5B C6B 1.732(5) . ? S5B C7B 1.732(5) . ? S6B C6B 1.738(5) . ? S6B C8B 1.741(5) . ? S7B C7B 1.743(5) . ? S7B C9B 1.778(7) . ? S8B C8B 1.737(5) . ? S8B C10B 1.798(7) . ? C1B C2B 1.496(10) . ? C3B C4B 1.350(7) . ? C5B C6B 1.364(7) . ? C7B C8B 1.355(7) . ? C9B C10B 1.469(10) . ? Cl1 C25 1.772(11) . ? Cl2 C26 1.836(10) . ? Cl3 C26 1.761(9) . ? C25 C26 1.447(13) . ? 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 O2 Cr1 O6 95.16(17) . . ? O2 Cr1 O5 93.45(17) . . ? O6 Cr1 O5 83.58(17) . . ? O2 Cr1 O1 83.46(17) . . ? O6 Cr1 O1 175.32(17) . . ? O5 Cr1 O1 92.02(18) . . ? O2 Cr1 N2 93.01(18) . . ? O6 Cr1 N2 92.54(18) . . ? O5 Cr1 N2 172.73(19) . . ? O1 Cr1 N2 92.01(19) . . ? O2 Cr1 N1 169.42(18) . . ? O6 Cr1 N1 90.43(18) . . ? O5 Cr1 N1 96.09(18) . . ? O1 Cr1 N1 91.64(18) . . ? N2 Cr1 N1 77.75(18) . . ? C21 O1 Cr1 114.0(4) . . ? C22 O2 Cr1 114.5(3) . . ? C23 O5 Cr1 113.9(4) . . ? C24 O6 Cr1 114.8(4) . . ? C11 N1 C15 119.2(5) . . ? C11 N1 Cr1 125.4(4) . . ? C15 N1 Cr1 115.4(4) . . ? C20 N2 C16 119.2(5) . . ? C20 N2 Cr1 124.7(5) . . ? C16 N2 Cr1 115.9(4) . . ? N1 C11 C12 121.3(6) . . ? C13 C12 C11 118.9(7) . . ? C12 C13 C14 120.8(6) . . ? C13 C14 C15 118.5(7) . . ? N1 C15 C14 121.3(6) . . ? N1 C15 C16 115.3(5) . . ? C14 C15 C16 123.3(6) . . ? N2 C16 C17 120.4(6) . . ? N2 C16 C15 114.6(5) . . ? C17 C16 C15 125.0(6) . . ? C16 C17 C18 119.3(7) . . ? C19 C18 C17 119.0(7) . . ? C18 C19 C20 120.3(8) . . ? N2 C20 C19 121.7(7) . . ? O3 C21 O1 125.3(6) . . ? O3 C21 C22 121.5(5) . . ? O1 C21 C22 113.2(5) . . ? O4 C22 O2 125.2(6) . . ? O4 C22 C21 120.5(6) . . ? O2 C22 C21 114.3(5) . . ? O7 C23 O5 125.7(7) . . ? O7 C23 C24 121.0(6) . . ? O5 C23 C24 113.3(5) . . ? O8 C24 O6 125.8(6) . . ? O8 C24 C23 122.0(5) . . ? O6 C24 C23 112.2(5) . . ? C3A S1A C1A 102.0(3) . . ? C4A S2A C2A 99.7(3) . . ? C5A S3A C3A 95.2(3) . . ? C5A S4A C4A 95.3(3) . . ? C6A S5A C7A 95.8(3) . . ? C6A S6A C8A 95.0(3) . . ? C7A S7A C9A 99.7(3) . . ? C8A S8A C10A 102.4(3) . . ? C2A C1A S1A 114.4(4) . . ? C1A C2A S2A 113.5(4) . . ? C4A C3A S1A 129.6(4) . . ? C4A C3A S3A 116.8(4) . . ? S1A C3A S3A 113.6(3) . . ? C3A C4A S2A 127.8(4) . . ? C3A C4A S4A 117.3(4) . . ? S2A C4A S4A 114.9(3) . . ? C6A C5A S4A 123.3(5) . . ? C6A C5A S3A 121.2(5) . . ? S4A C5A S3A 115.5(3) . . ? C5A C6A S5A 123.0(5) . . ? C5A C6A S6A 121.8(5) . . ? S5A C6A S6A 115.2(3) . . ? C8A C7A S7A 128.1(4) . . ? C8A C7A S5A 116.2(4) . . ? S7A C7A S5A 115.7(3) . . ? C7A C8A S8A 128.8(4) . . ? C7A C8A S6A 117.4(4) . . ? S8A C8A S6A 113.7(3) . . ? C10A C9A S7A 113.4(4) . . ? C9A C10A S8A 115.1(4) . . ? C3B S1B C1B 101.0(3) . . ? C4B S2B C2B 100.1(3) . . ? C5B S3B C3B 95.4(2) . . ? C5B S4B C4B 95.5(2) . . ? C6B S5B C7B 95.2(2) . . ? C6B S6B C8B 95.2(2) . . ? C7B S7B C9B 102.2(3) . . ? C8B S8B C10B 102.3(3) . . ? C2B C1B S1B 114.2(5) . . ? C1B C2B S2B 111.8(5) . . ? C4B C3B S1B 128.5(4) . . ? C4B C3B S3B 116.9(4) . . ? S1B C3B S3B 114.6(3) . . ? C3B C4B S2B 127.7(4) . . ? C3B C4B S4B 117.0(4) . . ? S2B C4B S4B 115.2(3) . . ? C6B C5B S4B 122.5(4) . . ? C6B C5B S3B 122.4(4) . . ? S4B C5B S3B 115.1(3) . . ? C5B C6B S5B 122.7(4) . . ? C5B C6B S6B 121.8(4) . . ? S5B C6B S6B 115.4(3) . . ? C8B C7B S5B 117.5(4) . . ? C8B C7B S7B 127.8(4) . . ? S5B C7B S7B 114.7(3) . . ? C7B C8B S8B 129.0(4) . . ? C7B C8B S6B 116.6(4) . . ? S8B C8B S6B 114.5(3) . . ? C10B C9B S7B 118.2(5) . . ? C9B C10B S8B 117.1(5) . . ? C26 C25 Cl1 109.9(7) . . ? C25 C26 Cl3 115.7(7) . . ? C25 C26 Cl2 106.3(7) . . ? Cl3 C26 Cl2 107.2(5) . . ? _diffrn_measured_fraction_theta_max 0.918 _diffrn_reflns_theta_full 24.91 _diffrn_measured_fraction_theta_full 0.918 _refine_diff_density_max 0.695 _refine_diff_density_min -0.532 _refine_diff_density_rms 0.092