# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 182/1424 data_global _publ_contact_author_name 'F.A. Cotton' _publ_contact_author_address ; Dept. of Chemistry P.O. Box 30012 Texas A&M University College Station, TX 77842-3012 USA ; _publ_contact_author_email cotton@tamu.edu _publ_contact_author_fax '(409) 845 9351' _publ_contact_author_phone '(409) 845 4432' _publ_contact_letter ; Please consider this CIF file as supplementary material for Chem. Commun. ; _publ_requested_journal 'Chemical Communications' #= Chem. Commun. MS 9/06727B ========================================== # TITLE AND AUTHOR LIST _publ_section_title ; Getting the right answer to the key question concerning Molecular Wires ; loop_ _publ_author_name _publ_author_address 'Cotton, F. Albert' ; Laboratory for Molecular Structure and Bonding Dept. of Chemistry Texas A&M University, P.O. Box 30012 College Station, TX 77842-3012, USA ; 'Daniels, L. M.' ; Laboratory for Molecular Structure and Bonding Dept. of Chemistry Texas A&M University, P.O. Box 30012 College Station, TX 77842-3012, USA ; 'Murillo, Carlos M.' ; Laboratory for Molecular Structure and Bonding Dept. of Chemistry Texas A&M University, P.O. Box 30012 College Station, TX 77842-3012, USA ; 'Wang, Xiaoping' ; Laboratory for Molecular Structure and Bonding Dept. of Chemistry Texas A&M University, P.O. Box 30012 College Station, TX 77842-3012, USA ; #=Start of Data for Compound Cr5(tpda)4Cl2.CH2Cl2=========================== data_MCH2Cl2 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural 'Cr5(tpda)4Cl2.CH2Cl2' _chemical_formula_analytical ? _chemical_formula_sum 'C61 H46 Cl4 Cr5 N20' _chemical_formula_weight 1460.98 _chemical_melting_point ? _chemical_compound_source synthesis loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cr' 'Cr' 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M 'Pbca' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 16.8315(5) _cell_length_b 18.176(1) _cell_length_c 39.571(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 12105.9(12) _cell_formula_units_Z 8 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used 250 _cell_measurement_theta_min 9.05 _cell_measurement_theta_max 20.8 _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.603 _exptl_crystal_density_method ? _exptl_crystal_F_000 5920 _exptl_absorpt_coefficient_mu 1.106 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; The chromium atoms are disordered. ; _diffrn_ambient_temperature 213(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 'Nonius FAST area detector' _diffrn_measurement_method 'Ellipsoid-mask fitting' _diffrn_standards_number 'None (area detector data)' _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 38191 _diffrn_reflns_av_R_equivalents 0.0715 _diffrn_reflns_av_sigmaI/netI 0.0398 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 22.51 _reflns_number_total 7177 _reflns_number_observed 5915 _reflns_observed_criterion >2sigma(I) _computing_data_collection MADNES _computing_cell_refinement MADNES _computing_data_reduction PROCOR _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'XP (Siemens, 1990)' _computing_publication_material 'SHELXL-93 (Sheldrick, 1993)' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 22 with very negative F^2^ or flagged by the user for potential systematic errors. 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 w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+97.7025P] 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 nonref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7155 _refine_ls_number_parameters 802 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.1022 _refine_ls_R_factor_obs 0.0831 _refine_ls_wR_factor_all 0.2079 _refine_ls_wR_factor_obs 0.1895 _refine_ls_goodness_of_fit_all 1.264 _refine_ls_goodness_of_fit_obs 1.307 _refine_ls_restrained_S_all 1.288 _refine_ls_restrained_S_obs 1.307 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Cr1 Cr 0.4330(3) 0.0255(3) 0.28914(14) 0.0288(5) Uiso 0.676(8) d PD 1 Cr2 Cr 0.47410(15) -0.0651(2) 0.33611(8) 0.0243(5) Uiso 0.676(8) d PD 1 Cr3 Cr 0.5052(2) -0.1341(2) 0.36973(9) 0.0247(5) Uiso 0.676(8) d PD 1 Cr4 Cr 0.5460(2) -0.2276(2) 0.41586(8) 0.0291(5) Uiso 0.676(8) d PD 1 Cr5 Cr 0.5812(2) -0.3031(2) 0.45063(10) 0.0303(6) Uiso 0.676(8) d PD 1 Cr1' Cr 0.5716(5) -0.3027(5) 0.4545(2) 0.0303(6) Uiso 0.324(8) d PD 2 Cr2' Cr 0.5435(3) -0.2131(4) 0.4075(2) 0.0291(5) Uiso 0.324(8) d PD 2 Cr3' Cr 0.5100(4) -0.1434(4) 0.3744(2) 0.0247(5) Uiso 0.324(8) d PD 2 Cr4' Cr 0.4671(3) -0.0521(3) 0.3271(2) 0.0243(5) Uiso 0.324(8) d PD 2 Cr5' Cr 0.4360(7) 0.0170(6) 0.2886(3) 0.0288(5) Uiso 0.324(8) d PD 2 Cl1 Cl 0.39646(14) 0.11144(14) 0.24236(6) 0.0410(6) Uani 1 d . . Cl2 Cl 0.6196(2) -0.39685(15) 0.49765(6) 0.0477(7) Uani 1 d . . N1 N 0.4567(4) -0.3298(4) 0.4558(2) 0.031(2) Uani 1 d . . N2 N 0.4331(4) -0.2181(5) 0.4286(2) 0.042(2) Uani 1 d . . N3 N 0.4095(4) -0.1100(4) 0.3998(2) 0.024(2) Uani 1 d . . N4 N 0.3988(4) -0.0083(5) 0.3656(2) 0.039(2) Uani 1 d . . N5 N 0.4002(4) 0.0913(4) 0.3291(2) 0.030(2) Uani 1 d . . N6 N 0.5514(4) 0.0637(4) 0.2942(2) 0.035(2) Uani 1 d . . N7 N 0.5611(4) 0.0069(5) 0.3470(2) 0.041(2) Uani 1 d . . N8 N 0.5715(4) -0.0589(4) 0.3961(2) 0.023(2) Uani 1 d . . N9 N 0.5762(5) -0.1355(5) 0.4421(2) 0.046(2) Uani 1 d . . N10 N 0.5603(5) -0.2181(4) 0.4871(2) 0.040(2) Uani 1 d . . N11 N 0.3205(4) -0.0275(4) 0.2927(2) 0.031(2) Uani 1 d . . N12 N 0.3820(4) -0.1259(4) 0.3196(2) 0.038(2) Uani 1 d . . N13 N 0.4429(4) -0.2199(4) 0.3487(2) 0.026(2) Uani 1 d . . N14 N 0.5173(5) -0.3022(5) 0.3796(2) 0.042(2) Uani 1 d . . N15 N 0.5948(4) -0.3791(4) 0.4123(2) 0.031(2) Uani 1 d . . N16 N 0.4679(4) -0.0626(4) 0.2557(2) 0.037(2) Uani 1 d . . N17 N 0.5449(5) -0.1105(5) 0.2999(2) 0.044(2) Uani 1 d . . N18 N 0.6066(4) -0.1667(4) 0.3444(2) 0.028(2) Uani 1 d . . N19 N 0.6566(4) -0.2199(5) 0.3929(2) 0.044(2) Uani 1 d . . N20 N 0.6959(4) -0.2658(4) 0.4451(2) 0.038(2) Uani 1 d . . C1 C 0.4300(6) -0.3897(5) 0.4718(2) 0.040(2) Uani 1 d . . H1A H 0.4678(6) -0.4206(5) 0.4820(2) 0.049 Uiso 1 calc R . C2 C 0.3522(6) -0.4091(6) 0.4745(3) 0.049(3) Uani 1 d . . H2A H 0.3369(6) -0.4508(6) 0.4869(3) 0.058 Uiso 1 calc R . C3 C 0.2969(6) -0.3665(6) 0.4585(2) 0.042(3) Uani 1 d . . H3A H 0.2429(6) -0.3800(6) 0.4585(2) 0.051 Uiso 1 calc R . C4 C 0.3215(6) -0.3041(6) 0.4426(3) 0.054(3) Uani 1 d . . H4A H 0.2843(6) -0.2744(6) 0.4314(3) 0.065 Uiso 1 calc R . C5 C 0.4017(6) -0.2837(6) 0.4428(2) 0.043(3) Uani 1 d . . C6 C 0.3874(6) -0.1538(6) 0.4259(2) 0.047(3) Uani 1 d . . C7 C 0.3240(6) -0.1343(7) 0.4460(3) 0.058(3) Uani 1 d . . H7A H 0.3105(6) -0.1633(7) 0.4648(3) 0.070 Uiso 1 calc R . C8 C 0.2803(5) -0.0726(6) 0.4384(2) 0.050(3) Uani 1 d . . H8A H 0.2377(5) -0.0585(6) 0.4524(2) 0.060 Uiso 1 calc R . C9 C 0.2990(5) -0.0316(6) 0.4105(2) 0.044(3) Uani 1 d . . H9A H 0.2666(5) 0.0080(6) 0.4040(2) 0.053 Uiso 1 calc R . C10 C 0.3662(5) -0.0489(6) 0.3920(2) 0.040(3) Uani 1 d . . C11 C 0.3854(5) 0.0665(5) 0.3610(2) 0.035(2) Uani 1 d . . C12 C 0.3670(6) 0.1167(7) 0.3869(3) 0.050(3) Uani 1 d . . H12A H 0.3591(6) 0.1002(7) 0.4092(3) 0.060 Uiso 1 calc R . C13 C 0.3611(6) 0.1886(6) 0.3795(3) 0.051(3) Uani 1 d . . H13A H 0.3498(6) 0.2227(6) 0.3967(3) 0.061 Uiso 1 calc R . C14 C 0.3709(6) 0.2121(6) 0.3479(3) 0.054(3) Uani 1 d . . H14A H 0.3652(6) 0.2623(6) 0.3427(3) 0.065 Uiso 1 calc R . C15 C 0.3893(6) 0.1634(6) 0.3234(2) 0.043(3) Uani 1 d . . H15A H 0.3947(6) 0.1809(6) 0.3011(2) 0.052 Uiso 1 calc R . C16 C 0.5826(5) 0.1091(5) 0.2712(2) 0.031(2) Uani 1 d . . H16A H 0.5504(5) 0.1243(5) 0.2531(2) 0.038 Uiso 1 calc R . C17 C 0.6585(6) 0.1345(6) 0.2726(2) 0.041(2) Uani 1 d . . H17A H 0.6770(6) 0.1675(6) 0.2561(2) 0.049 Uiso 1 calc R . C18 C 0.7079(5) 0.1121(6) 0.2980(2) 0.044(3) Uani 1 d . . H18A H 0.7621(5) 0.1245(6) 0.2978(2) 0.052 Uiso 1 calc R . C19 C 0.6774(5) 0.0724(6) 0.3231(3) 0.050(3) Uani 1 d . . H19A H 0.7099(5) 0.0587(6) 0.3414(3) 0.060 Uiso 1 calc R . C20 C 0.5970(5) 0.0505(5) 0.3226(2) 0.038(2) Uani 1 d . . C21 C 0.5879(5) 0.0054(6) 0.3802(2) 0.039(2) Uani 1 d . . C22 C 0.6258(6) 0.0626(6) 0.3969(3) 0.046(3) Uani 1 d . . H22A H 0.6312(6) 0.1090(6) 0.3866(3) 0.055 Uiso 1 calc R . C23 C 0.6552(5) 0.0499(5) 0.4287(2) 0.038(2) Uani 1 d . . H23A H 0.6826(5) 0.0874(5) 0.4402(2) 0.045 Uiso 1 calc R . C24 C 0.6452(5) -0.0166(6) 0.4438(2) 0.040(2) Uani 1 d . . H24A H 0.6694(5) -0.0266(6) 0.4647(2) 0.048 Uiso 1 calc R . C25 C 0.5992(5) -0.0697(5) 0.4281(2) 0.036(2) Uani 1 d . . C26 C 0.5633(6) -0.1454(6) 0.4767(2) 0.046(3) Uani 1 d . . C27 C 0.5464(7) -0.0906(7) 0.5004(3) 0.062(3) Uani 1 d . . H27A H 0.5478(7) -0.0412(7) 0.4934(3) 0.075 Uiso 1 calc R . C28 C 0.5281(6) -0.1058(6) 0.5329(2) 0.052(3) Uani 1 d . . H28A H 0.5149(6) -0.0681(6) 0.5482(2) 0.062 Uiso 1 calc R . C29 C 0.5295(6) -0.1780(7) 0.5429(2) 0.050(3) Uani 1 d . . H29A H 0.5188(6) -0.1908(7) 0.5654(2) 0.060 Uiso 1 calc R . C30 C 0.5466(5) -0.2312(6) 0.5196(2) 0.040(3) Uani 1 d . . H30A H 0.5488(5) -0.2802(6) 0.5271(2) 0.048 Uiso 1 calc R . C31 C 0.2557(5) 0.0034(5) 0.2801(2) 0.035(2) Uani 1 d . . H31A H 0.2625(5) 0.0451(5) 0.2664(2) 0.042 Uiso 1 calc R . C32 C 0.1806(5) -0.0202(5) 0.2855(2) 0.038(2) Uani 1 d . . H32A H 0.1371(5) 0.0039(5) 0.2754(2) 0.045 Uiso 1 calc R . C33 C 0.1695(5) -0.0796(6) 0.3059(3) 0.053(3) Uani 1 d . . H33A H 0.1182(5) -0.0944(6) 0.3124(3) 0.063 Uiso 1 calc R . C34 C 0.2351(6) -0.1174(6) 0.3166(3) 0.057(3) Uani 1 d . . H34A H 0.2280(6) -0.1605(6) 0.3294(3) 0.068 Uiso 1 calc R . C35 C 0.3128(5) -0.0939(6) 0.3091(2) 0.044(3) Uani 1 d . . C36 C 0.3885(5) -0.2017(6) 0.3250(2) 0.038(2) Uani 1 d . . C37 C 0.3427(6) -0.2552(5) 0.3097(2) 0.043(3) Uani 1 d . . H37A H 0.3053(6) -0.2424(5) 0.2930(2) 0.051 Uiso 1 calc R . C38 C 0.3523(6) -0.3267(6) 0.3189(3) 0.051(3) Uani 1 d . . H38A H 0.3178(6) -0.3628(6) 0.3103(3) 0.061 Uiso 1 calc R . C39 C 0.4129(7) -0.3463(6) 0.3409(3) 0.053(3) Uani 1 d . . H39A H 0.4233(7) -0.3961(6) 0.3457(3) 0.063 Uiso 1 calc R . C40 C 0.4581(6) -0.2908(6) 0.3557(2) 0.043(3) Uani 1 d . . C41 C 0.5639(6) -0.3659(6) 0.3809(2) 0.045(3) Uani 1 d . . C42 C 0.5823(6) -0.4099(6) 0.3534(2) 0.051(3) Uani 1 d . . H42A H 0.5626(6) -0.3982(6) 0.3318(2) 0.061 Uiso 1 calc R . C43 C 0.6292(5) -0.4703(6) 0.3578(2) 0.041(3) Uani 1 d . . H43A H 0.6432(5) -0.5000(6) 0.3394(2) 0.049 Uiso 1 calc R . C44 C 0.6553(6) -0.4868(6) 0.3894(3) 0.052(3) Uani 1 d . . H44A H 0.6846(6) -0.5300(6) 0.3933(3) 0.063 Uiso 1 calc R . C45 C 0.6384(6) -0.4393(6) 0.4157(2) 0.047(3) Uani 1 d . . H45A H 0.6591(6) -0.4503(6) 0.4372(2) 0.056 Uiso 1 calc R . C46 C 0.4394(5) -0.0663(6) 0.2248(2) 0.041(3) Uani 1 d . . H46A H 0.4118(5) -0.0252(6) 0.2164(2) 0.049 Uiso 1 calc R . C47 C 0.4475(6) -0.1261(6) 0.2040(2) 0.047(3) Uani 1 d . . H47A H 0.4267(6) -0.1255(6) 0.1819(2) 0.056 Uiso 1 calc R . C48 C 0.4863(6) -0.1868(6) 0.2161(2) 0.049(3) Uani 1 d . . H48A H 0.4868(6) -0.2305(6) 0.2034(2) 0.058 Uiso 1 calc R . C49 C 0.5256(6) -0.1839(6) 0.2475(3) 0.049(3) Uani 1 d . . H49A H 0.5568(6) -0.2234(6) 0.2552(3) 0.058 Uiso 1 calc R . C50 C 0.5160(5) -0.1183(6) 0.2672(2) 0.038(2) Uani 1 d . . C51 C 0.6117(5) -0.1474(5) 0.3119(2) 0.035(2) Uani 1 d . . C52 C 0.6784(6) -0.1633(6) 0.2923(3) 0.047(3) Uani 1 d . . H52A H 0.6824(6) -0.1474(6) 0.2698(3) 0.056 Uiso 1 calc R . C53 C 0.7374(6) -0.2027(6) 0.3071(2) 0.044(3) Uani 1 d . . H53A H 0.7822(6) -0.2155(6) 0.2942(2) 0.053 Uiso 1 calc R . C54 C 0.7338(6) -0.2240(6) 0.3397(2) 0.052(3) Uani 1 d . . H54A H 0.7751(6) -0.2520(6) 0.3493(2) 0.063 Uiso 1 calc R . C55 C 0.6688(6) -0.2042(6) 0.3588(2) 0.045(3) Uani 1 d . . C56 C 0.7183(5) -0.2292(6) 0.4155(2) 0.042(3) Uani 1 d . . C57 C 0.7956(6) -0.2005(6) 0.4127(3) 0.055(3) Uani 1 d . . H57A H 0.8114(6) -0.1755(6) 0.3930(3) 0.066 Uiso 1 calc R . C58 C 0.8478(6) -0.2094(6) 0.4390(3) 0.060(3) Uani 1 d . . H58A H 0.8984(6) -0.1878(6) 0.4379(3) 0.071 Uiso 1 calc R . C59 C 0.8265(5) -0.2498(6) 0.4669(2) 0.047(3) Uani 1 d . . H59A H 0.8632(5) -0.2593(6) 0.4843(2) 0.056 Uiso 1 calc R . C60 C 0.7514(5) -0.2754(5) 0.4686(2) 0.039(2) Uani 1 d . . H60A H 0.7371(5) -0.3021(5) 0.4880(2) 0.047 Uiso 1 calc R . Cl1S Cl 0.9694(4) 0.1461(3) 0.60477(13) 0.143(2) Uani 1 d . . Cl2S Cl 0.9101(3) 0.0008(3) 0.60506(12) 0.121(2) Uani 1 d . . C1S C 0.9560(10) 0.0638(8) 0.5819(4) 0.097(5) Uani 1 d . . H1SA H 0.9246(10) 0.0739(8) 0.5616(4) 0.116 Uiso 1 calc R . H1SB H 1.0078(10) 0.0449(8) 0.5748(4) 0.116 Uiso 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 Cl1 0.0425(13) 0.041(2) 0.0393(13) 0.0127(11) -0.0071(10) -0.0038(11) Cl2 0.061(2) 0.040(2) 0.0416(14) 0.0127(12) -0.0171(12) 0.0042(13) N1 0.033(4) 0.037(5) 0.024(4) 0.014(4) -0.001(3) 0.005(4) N2 0.038(5) 0.050(6) 0.040(5) 0.013(4) -0.005(4) 0.008(4) N3 0.022(4) 0.022(5) 0.026(4) 0.004(3) 0.001(3) 0.002(3) N4 0.043(5) 0.042(6) 0.034(4) 0.012(4) 0.001(4) 0.006(4) N5 0.037(4) 0.025(6) 0.029(4) 0.008(3) -0.001(3) -0.002(3) N6 0.024(4) 0.040(5) 0.040(4) 0.017(4) 0.001(3) -0.002(3) N7 0.034(4) 0.044(6) 0.046(5) 0.015(4) -0.007(4) -0.004(4) N8 0.026(4) 0.021(5) 0.023(4) 0.008(3) -0.001(3) 0.005(3) N9 0.053(5) 0.035(6) 0.050(5) 0.009(4) -0.017(4) 0.000(4) N10 0.053(5) 0.026(6) 0.040(5) 0.005(4) -0.015(4) 0.006(4) N11 0.023(4) 0.024(5) 0.045(4) 0.011(4) -0.006(3) -0.012(3) N12 0.042(5) 0.033(6) 0.039(4) 0.012(4) -0.010(4) 0.002(4) N13 0.029(4) 0.019(5) 0.031(4) 0.008(3) -0.008(3) 0.001(3) N14 0.047(5) 0.040(6) 0.039(5) 0.009(4) -0.007(4) 0.004(4) N15 0.034(4) 0.025(5) 0.033(4) 0.009(3) -0.006(3) 0.009(4) N16 0.048(5) 0.036(5) 0.027(4) 0.009(4) -0.001(4) 0.013(4) N17 0.050(5) 0.043(6) 0.040(5) 0.011(4) 0.008(4) 0.013(4) N18 0.026(4) 0.033(5) 0.024(4) 0.006(3) 0.001(3) 0.003(3) N19 0.039(5) 0.044(6) 0.049(5) 0.006(4) -0.004(4) 0.005(4) N20 0.039(4) 0.038(5) 0.038(4) 0.011(4) -0.017(4) 0.004(4) C1 0.047(6) 0.030(7) 0.044(6) 0.013(5) -0.015(5) -0.004(5) C2 0.055(7) 0.038(7) 0.054(6) 0.016(5) -0.013(5) -0.014(5) C3 0.034(5) 0.045(7) 0.047(6) 0.008(5) 0.002(5) -0.014(5) C4 0.031(6) 0.069(9) 0.062(7) 0.028(6) -0.009(5) -0.006(5) C5 0.041(6) 0.048(7) 0.039(5) 0.021(5) 0.001(4) -0.006(5) C6 0.037(6) 0.062(8) 0.042(6) 0.023(5) 0.009(5) 0.009(5) C7 0.043(6) 0.075(9) 0.056(7) 0.035(6) 0.028(5) 0.021(6) C8 0.032(5) 0.075(9) 0.043(6) 0.011(6) 0.016(5) 0.013(6) C9 0.039(6) 0.041(7) 0.052(6) 0.014(5) 0.020(5) 0.021(5) C10 0.038(5) 0.043(7) 0.038(5) 0.016(5) 0.004(4) 0.019(5) C11 0.035(5) 0.024(7) 0.046(6) 0.001(5) 0.000(4) 0.005(4) C12 0.060(7) 0.049(9) 0.042(6) 0.004(5) 0.001(5) 0.009(6) C13 0.058(7) 0.034(8) 0.061(8) -0.003(6) 0.018(5) 0.007(5) C14 0.056(7) 0.047(8) 0.059(7) 0.007(6) -0.012(6) 0.019(6) C15 0.055(6) 0.035(8) 0.040(6) 0.003(5) -0.003(5) 0.010(5) C16 0.039(5) 0.022(6) 0.033(5) 0.007(4) 0.001(4) -0.002(4) C17 0.046(6) 0.040(7) 0.036(5) 0.010(5) 0.015(5) -0.010(5) C18 0.032(5) 0.052(8) 0.047(6) 0.002(5) 0.015(5) -0.014(5) C19 0.027(5) 0.057(8) 0.066(7) 0.020(6) -0.016(5) -0.002(5) C20 0.040(5) 0.029(7) 0.046(6) 0.007(5) 0.004(5) -0.003(4) C21 0.037(5) 0.041(7) 0.040(6) 0.005(5) -0.006(4) 0.001(5) C22 0.053(6) 0.031(7) 0.054(7) 0.006(5) -0.007(5) -0.009(5) C23 0.034(5) 0.034(7) 0.045(6) -0.004(5) -0.011(4) -0.006(4) C24 0.043(6) 0.038(7) 0.039(5) 0.007(5) -0.017(4) -0.006(5) C25 0.039(5) 0.025(6) 0.044(6) 0.012(5) -0.009(4) -0.002(4) C26 0.045(6) 0.061(9) 0.032(6) 0.003(5) -0.006(4) 0.006(5) C27 0.089(9) 0.048(8) 0.049(7) 0.004(6) 0.003(6) 0.021(7) C28 0.074(8) 0.039(8) 0.042(6) 0.003(5) 0.003(5) 0.020(6) C29 0.056(7) 0.060(9) 0.033(6) -0.004(6) 0.007(5) 0.004(6) C30 0.045(6) 0.053(8) 0.020(5) 0.017(5) -0.003(4) 0.001(5) C31 0.036(5) 0.031(6) 0.037(5) 0.013(4) -0.014(4) 0.003(4) C32 0.027(5) 0.029(6) 0.058(6) 0.016(5) -0.015(4) 0.004(4) C33 0.020(5) 0.066(9) 0.072(7) 0.013(6) -0.017(5) -0.012(5) C34 0.038(6) 0.060(9) 0.072(7) 0.033(6) -0.014(5) -0.024(5) C35 0.037(6) 0.050(8) 0.045(6) 0.010(5) -0.009(5) -0.006(5) C36 0.042(6) 0.030(7) 0.042(6) 0.007(5) -0.011(5) -0.011(4) C37 0.053(6) 0.023(7) 0.052(6) 0.010(5) -0.029(5) -0.015(5) C38 0.068(7) 0.029(8) 0.056(7) 0.000(5) -0.030(6) -0.013(5) C39 0.080(8) 0.022(7) 0.056(6) 0.014(5) -0.027(6) -0.009(5) C40 0.048(6) 0.035(8) 0.046(6) 0.007(5) -0.016(5) -0.001(5) C41 0.056(7) 0.035(7) 0.044(6) 0.006(5) 0.002(5) 0.001(5) C42 0.070(7) 0.052(8) 0.030(5) 0.007(5) -0.004(5) 0.012(6) C43 0.032(5) 0.051(8) 0.040(6) -0.006(5) -0.002(4) 0.001(5) C44 0.051(6) 0.041(8) 0.065(8) -0.005(6) -0.006(5) 0.014(5) C45 0.064(7) 0.039(7) 0.037(6) 0.006(5) -0.014(5) 0.009(6) C46 0.045(6) 0.044(7) 0.035(5) 0.007(5) -0.009(4) 0.009(5) C47 0.048(6) 0.058(9) 0.035(6) -0.007(5) -0.008(5) 0.003(5) C48 0.069(7) 0.035(7) 0.043(6) -0.009(5) 0.006(5) -0.005(6) C49 0.055(7) 0.044(8) 0.048(6) -0.004(5) 0.002(5) 0.001(5) C50 0.043(6) 0.040(7) 0.031(5) 0.004(5) 0.001(4) -0.005(5) C51 0.028(5) 0.032(6) 0.046(6) 0.009(5) 0.007(4) 0.014(4) C52 0.046(6) 0.042(7) 0.053(6) 0.023(5) 0.015(5) 0.013(5) C53 0.036(6) 0.045(7) 0.052(6) -0.008(5) 0.015(5) 0.009(5) C54 0.051(7) 0.059(8) 0.047(6) -0.001(5) -0.002(5) 0.034(6) C55 0.048(6) 0.054(8) 0.034(6) 0.009(5) 0.001(5) 0.015(5) C56 0.032(5) 0.042(7) 0.052(6) -0.003(5) -0.010(5) 0.005(5) C57 0.044(6) 0.054(8) 0.068(7) 0.022(6) -0.012(5) -0.006(5) C58 0.037(6) 0.059(9) 0.082(9) 0.004(7) -0.026(6) -0.010(5) C59 0.033(6) 0.065(8) 0.042(6) 0.001(5) -0.014(5) 0.010(5) C60 0.037(6) 0.044(7) 0.035(5) 0.009(5) -0.007(5) 0.014(5) Cl1S 0.219(6) 0.072(3) 0.136(4) 0.000(3) 0.059(4) -0.009(3) Cl2S 0.110(3) 0.121(4) 0.133(4) 0.046(3) -0.026(3) -0.023(3) C1S 0.117(12) 0.082(12) 0.091(10) 0.015(9) 0.007(9) 0.013(9) _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 Cl1 2.499(6) . y Cr1 Cr2 2.578(7) . y Cr2 Cr3 1.901(6) . y Cr3 Cr4 2.587(6) . y Cr4 Cr5 2.031(6) . y Cr5 Cl2 2.604(5) . y Cr1 N5 2.058(9) . ? Cr1 N6 2.121(9) . ? Cr1 N11 2.129(9) . ? Cr1 N16 2.158(9) . ? Cr2 N4 2.010(8) . ? Cr2 N7 2.011(8) . ? Cr2 N12 2.012(8) . ? Cr2 N17 2.038(8) . ? Cr3 N8 2.050(8) . ? Cr3 N3 2.051(7) . ? Cr3 N13 2.056(8) . ? Cr3 N18 2.066(7) . ? Cr4 N2 1.974(8) . ? Cr4 N14 2.033(8) . ? Cr4 N9 2.035(9) . ? Cr4 N19 2.077(8) . ? Cr5 N20 2.058(8) . ? Cr5 N15 2.063(8) . ? Cr5 N10 2.142(9) . ? Cr5 N1 2.161(8) . ? Cr1' N1 1.997(11) . ? Cr1' N10 2.013(12) . ? Cr1' N15 2.207(11) . ? Cr1' N20 2.229(12) . ? Cr1' Cr2' 2.516(11) . ? Cr1' Cl2 2.548(9) . ? Cr2' Cr3' 1.910(11) . ? Cr2' N19 1.994(9) . ? Cr2' N14 2.011(10) . ? Cr2' N2 2.040(9) . ? Cr2' N9 2.041(10) . ? Cr3' N8 2.042(11) . ? Cr3' N18 2.057(10) . ? Cr3' N3 2.060(9) . ? Cr3' N13 2.061(10) . ? Cr3' Cr4' 2.603(11) . ? Cr4' N12 1.984(9) . ? Cr4' N17 2.000(9) . ? Cr4' Cr5' 2.043(13) . ? Cr4' N7 2.067(9) . ? Cr4' N4 2.070(9) . ? Cr5' N16 2.019(14) . ? Cr5' N11 2.112(14) . ? Cr5' N6 2.132(14) . ? Cr5' N5 2.181(14) . ? Cr5' Cl1 2.595(11) . ? N1 C1 1.337(11) . ? N1 C5 1.351(12) . ? N2 C6 1.403(12) . ? N2 C5 1.421(12) . ? N3 C6 1.354(11) . ? N3 C10 1.364(11) . ? N4 C11 1.389(12) . ? N4 C10 1.392(11) . ? N5 C15 1.343(12) . ? N5 C11 1.362(11) . ? N6 C16 1.335(11) . ? N6 C20 1.383(11) . ? N7 C20 1.386(11) . ? N7 C21 1.391(11) . ? N8 C21 1.357(12) . ? N8 C25 1.362(11) . ? N9 C25 1.376(12) . ? N9 C26 1.398(12) . ? N10 C30 1.331(11) . ? N10 C26 1.384(13) . ? N11 C31 1.324(11) . ? N11 C35 1.376(12) . ? N12 C35 1.367(12) . ? N12 C36 1.398(12) . ? N13 C40 1.342(12) . ? N13 C36 1.352(11) . ? N14 C40 1.390(12) . ? N14 C41 1.399(12) . ? N15 C45 1.324(12) . ? N15 C41 1.370(11) . ? N16 C46 1.316(11) . ? N16 C50 1.373(12) . ? N17 C51 1.391(11) . ? N17 C50 1.392(12) . ? N18 C51 1.337(11) . ? N18 C55 1.373(11) . ? N19 C56 1.381(12) . ? N19 C55 1.393(12) . ? N20 C60 1.331(11) . ? N20 C56 1.397(12) . ? C1 C2 1.360(13) . ? C2 C3 1.365(14) . ? C3 C4 1.362(13) . ? C4 C5 1.399(13) . ? C6 C7 1.377(13) . ? C7 C8 1.375(14) . ? C8 C9 1.370(13) . ? C9 C10 1.383(12) . ? C11 C12 1.409(14) . ? C12 C13 1.344(14) . ? C13 C14 1.329(14) . ? C14 C15 1.350(14) . ? C16 C17 1.359(12) . ? C17 C18 1.367(13) . ? C18 C19 1.330(13) . ? C19 C20 1.411(13) . ? C21 C22 1.387(14) . ? C22 C23 1.375(13) . ? C23 C24 1.357(13) . ? C24 C25 1.383(13) . ? C26 C27 1.396(15) . ? C27 C28 1.353(14) . ? C28 C29 1.371(15) . ? C29 C30 1.364(14) . ? C31 C32 1.352(12) . ? C32 C33 1.361(13) . ? C33 C34 1.367(14) . ? C34 C35 1.408(13) . ? C36 C37 1.382(13) . ? C37 C38 1.358(14) . ? C38 C39 1.388(14) . ? C39 C40 1.392(14) . ? C41 C42 1.386(14) . ? C42 C43 1.364(14) . ? C43 C44 1.356(13) . ? C44 C45 1.383(14) . ? C46 C47 1.370(14) . ? C47 C48 1.368(14) . ? C48 C49 1.409(14) . ? C49 C50 1.433(14) . ? C51 C52 1.394(13) . ? C52 C53 1.357(13) . ? C53 C54 1.348(13) . ? C54 C55 1.378(13) . ? C56 C57 1.407(13) . ? C57 C58 1.371(14) . ? C58 C59 1.374(15) . ? C59 C60 1.348(13) . ? Cl1S C1S 1.76(2) . ? Cl2S C1S 1.658(15) . ? 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 N5 Cr1 N6 89.4(4) . . ? N5 Cr1 N11 88.5(4) . . ? N6 Cr1 N11 168.0(4) . . ? N5 Cr1 N16 167.2(4) . . ? N6 Cr1 N16 92.6(4) . . ? N11 Cr1 N16 87.0(4) . . ? N5 Cr1 Cl1 98.0(3) . . ? N6 Cr1 Cl1 95.5(3) . . ? N11 Cr1 Cl1 96.5(3) . . ? N16 Cr1 Cl1 94.4(3) . . ? N5 Cr1 Cr2 83.6(3) . . ? N6 Cr1 Cr2 83.6(3) . . ? N11 Cr1 Cr2 84.4(3) . . ? N16 Cr1 Cr2 84.0(3) . . ? Cl1 Cr1 Cr2 178.1(3) . . ? Cr3 Cr2 N4 96.1(3) . . ? Cr3 Cr2 N7 94.6(3) . . ? N4 Cr2 N7 90.0(3) . . ? Cr3 Cr2 N12 94.4(3) . . ? N4 Cr2 N12 89.1(3) . . ? N7 Cr2 N12 171.0(4) . . ? Cr3 Cr2 N17 93.7(3) . . ? N4 Cr2 N17 170.2(4) . . ? N7 Cr2 N17 89.3(3) . . ? N12 Cr2 N17 90.0(3) . . ? Cr3 Cr2 Cr1 178.3(2) . . ? N4 Cr2 Cr1 85.5(3) . . ? N7 Cr2 Cr1 86.2(3) . . ? N12 Cr2 Cr1 84.8(3) . . ? N17 Cr2 Cr1 84.8(3) . . ? Cr2 Cr3 N8 93.9(2) . . ? Cr2 Cr3 N3 92.8(2) . . ? N8 Cr3 N3 89.4(3) . . ? Cr2 Cr3 N13 94.4(2) . . ? N8 Cr3 N13 171.8(3) . . ? N3 Cr3 N13 89.9(3) . . ? Cr2 Cr3 N18 94.4(2) . . ? N8 Cr3 N18 89.3(3) . . ? N3 Cr3 N18 172.7(3) . . ? N13 Cr3 N18 90.4(3) . . ? Cr2 Cr3 Cr4 179.3(2) . . ? N8 Cr3 Cr4 86.2(2) . . ? N3 Cr3 Cr4 86.5(2) . . ? N13 Cr3 Cr4 85.6(2) . . ? N18 Cr3 Cr4 86.2(2) . . ? N2 Cr4 Cr5 99.6(3) . . ? N2 Cr4 N14 90.6(3) . . ? Cr5 Cr4 N14 95.6(3) . . ? N2 Cr4 N9 92.1(4) . . ? Cr5 Cr4 N9 97.9(3) . . ? N14 Cr4 N9 165.6(4) . . ? N2 Cr4 N19 165.8(4) . . ? Cr5 Cr4 N19 94.6(3) . . ? N14 Cr4 N19 87.1(3) . . ? N9 Cr4 N19 86.8(3) . . ? N2 Cr4 Cr3 82.4(3) . . ? Cr5 Cr4 Cr3 177.6(2) . . ? N14 Cr4 Cr3 82.9(3) . . ? N9 Cr4 Cr3 83.5(3) . . ? N19 Cr4 Cr3 83.4(3) . . ? Cr4 Cr5 N20 88.8(3) . . ? Cr4 Cr5 N15 89.3(3) . . ? N20 Cr5 N15 92.1(3) . . ? Cr4 Cr5 N10 85.5(3) . . ? N20 Cr5 N10 89.3(3) . . ? N15 Cr5 N10 174.5(3) . . ? Cr4 Cr5 N1 86.2(2) . . ? N20 Cr5 N1 173.7(4) . . ? N15 Cr5 N1 91.6(3) . . ? N10 Cr5 N1 86.5(3) . . ? Cr4 Cr5 Cl2 176.5(2) . . ? N20 Cr5 Cl2 93.4(3) . . ? N15 Cr5 Cl2 93.4(2) . . ? N10 Cr5 Cl2 91.8(2) . . ? N1 Cr5 Cl2 91.5(2) . . ? N1 Cr1' N10 94.6(5) . . ? N1 Cr1' N15 92.0(5) . . ? N10 Cr1' N15 168.7(5) . . ? N1 Cr1' N20 171.1(5) . . ? N10 Cr1' N20 88.1(5) . . ? N15 Cr1' N20 84.0(4) . . ? N1 Cr1' Cr2' 89.8(4) . . ? N10 Cr1' Cr2' 87.8(4) . . ? N15 Cr1' Cr2' 83.2(3) . . ? N20 Cr1' Cr2' 81.8(3) . . ? N1 Cr1' Cl2 97.1(4) . . ? N10 Cr1' Cl2 96.6(4) . . ? N15 Cr1' Cl2 91.6(4) . . ? N20 Cr1' Cl2 91.0(3) . . ? Cr2' Cr1' Cl2 171.5(4) . . ? Cr3' Cr2' N19 97.1(4) . . ? Cr3' Cr2' N14 95.3(4) . . ? N19 Cr2' N14 90.0(4) . . ? Cr3' Cr2' N2 92.3(4) . . ? N19 Cr2' N2 170.6(5) . . ? N14 Cr2' N2 89.4(4) . . ? Cr3' Cr2' N9 94.7(4) . . ? N19 Cr2' N9 88.9(4) . . ? N14 Cr2' N9 170.1(5) . . ? N2 Cr2' N9 90.1(4) . . ? Cr3' Cr2' Cr1' 173.0(4) . . ? N19 Cr2' Cr1' 89.7(4) . . ? N14 Cr2' Cr1' 85.8(4) . . ? N2 Cr2' Cr1' 80.8(4) . . ? N9 Cr2' Cr1' 84.3(4) . . ? Cr2' Cr3' N8 93.4(4) . . ? Cr2' Cr3' N18 91.5(4) . . ? N8 Cr3' N18 89.8(4) . . ? Cr2' Cr3' N3 95.9(4) . . ? N8 Cr3' N3 89.4(4) . . ? N18 Cr3' N3 172.7(5) . . ? Cr2' Cr3' N13 93.0(4) . . ? N8 Cr3' N13 173.6(5) . . ? N18 Cr3' N13 90.5(4) . . ? N3 Cr3' N13 89.5(4) . . ? Cr2' Cr3' Cr4' 177.4(5) . . ? N8 Cr3' Cr4' 88.0(3) . . ? N18 Cr3' Cr4' 86.3(3) . . ? N3 Cr3' Cr4' 86.4(3) . . ? N13 Cr3' Cr4' 85.6(3) . . ? N12 Cr4' N17 92.0(4) . . ? N12 Cr4' Cr5' 96.9(5) . . ? N17 Cr4' Cr5' 95.4(5) . . ? N12 Cr4' N7 163.7(5) . . ? N17 Cr4' N7 88.8(4) . . ? Cr5' Cr4' N7 99.2(5) . . ? N12 Cr4' N4 88.2(4) . . ? N17 Cr4' N4 164.7(5) . . ? Cr5' Cr4' N4 99.8(5) . . ? N7 Cr4' N4 86.8(4) . . ? N12 Cr4' Cr3' 82.9(4) . . ? N17 Cr4' Cr3' 82.3(4) . . ? Cr5' Cr4' Cr3' 177.7(4) . . ? N7 Cr4' Cr3' 81.1(4) . . ? N4 Cr4' Cr3' 82.5(4) . . ? N16 Cr5' Cr4' 88.3(5) . . ? N16 Cr5' N11 91.1(6) . . ? Cr4' Cr5' N11 86.7(5) . . ? N16 Cr5' N6 96.3(6) . . ? Cr4' Cr5' N6 86.2(5) . . ? N11 Cr5' N6 169.6(7) . . ? N16 Cr5' N5 172.3(7) . . ? Cr4' Cr5' N5 84.4(5) . . ? N11 Cr5' N5 85.8(5) . . ? N6 Cr5' N5 85.9(5) . . ? N16 Cr5' Cl1 95.1(5) . . ? Cr4' Cr5' Cl1 176.5(6) . . ? N11 Cr5' Cl1 94.1(4) . . ? N6 Cr5' Cl1 92.5(5) . . ? N5 Cr5' Cl1 92.2(4) . . ? C1 N1 C5 117.1(8) . . ? C1 N1 Cr1' 122.6(6) . . ? C5 N1 Cr1' 120.1(7) . . ? C1 N1 Cr5 123.6(6) . . ? C5 N1 Cr5 119.3(6) . . ? C6 N2 C5 121.7(8) . . ? C6 N2 Cr4 125.5(6) . . ? C5 N2 Cr4 112.7(6) . . ? C6 N2 Cr2' 115.5(6) . . ? C5 N2 Cr2' 122.5(6) . . ? C6 N3 C10 120.3(7) . . ? C6 N3 Cr3 122.1(6) . . ? C10 N3 Cr3 117.5(5) . . ? C6 N3 Cr3' 115.1(6) . . ? C10 N3 Cr3' 124.6(6) . . ? C11 N4 C10 123.7(8) . . ? C11 N4 Cr2 121.9(6) . . ? C10 N4 Cr2 114.3(6) . . ? C11 N4 Cr4' 111.7(6) . . ? C10 N4 Cr4' 124.6(7) . . ? C15 N5 C11 117.0(8) . . ? C15 N5 Cr1 118.3(6) . . ? C11 N5 Cr1 124.6(6) . . ? C15 N5 Cr5' 121.2(7) . . ? C11 N5 Cr5' 121.8(7) . . ? C16 N6 C20 116.3(7) . . ? C16 N6 Cr1 120.5(6) . . ? C20 N6 Cr1 122.8(6) . . ? C16 N6 Cr5' 122.2(6) . . ? C20 N6 Cr5' 121.4(6) . . ? C20 N7 C21 121.8(8) . . ? C20 N7 Cr2 122.8(6) . . ? C21 N7 Cr2 115.2(6) . . ? C20 N7 Cr4' 111.5(6) . . ? C21 N7 Cr4' 126.7(6) . . ? C21 N8 C25 119.0(7) . . ? C21 N8 Cr3' 123.7(6) . . ? C25 N8 Cr3' 117.3(6) . . ? C21 N8 Cr3 116.6(5) . . ? C25 N8 Cr3 124.4(6) . . ? C25 N9 C26 123.4(9) . . ? C25 N9 Cr4 125.5(6) . . ? C26 N9 Cr4 110.9(7) . . ? C25 N9 Cr2' 114.0(6) . . ? C26 N9 Cr2' 121.8(7) . . ? C30 N10 C26 117.5(8) . . ? C30 N10 Cr1' 119.9(7) . . ? C26 N10 Cr1' 122.5(7) . . ? C30 N10 Cr5 123.5(7) . . ? C26 N10 Cr5 119.0(6) . . ? C31 N11 C35 118.2(7) . . ? C31 N11 Cr5' 124.5(7) . . ? C35 N11 Cr5' 117.3(6) . . ? C31 N11 Cr1 121.1(6) . . ? C35 N11 Cr1 120.7(6) . . ? C35 N12 C36 122.1(8) . . ? C35 N12 Cr4' 111.9(7) . . ? C36 N12 Cr4' 125.9(6) . . ? C35 N12 Cr2 121.5(7) . . ? C36 N12 Cr2 115.6(6) . . ? C40 N13 C36 120.5(8) . . ? C40 N13 Cr3 123.2(6) . . ? C36 N13 Cr3 116.1(6) . . ? C40 N13 Cr3' 116.3(6) . . ? C36 N13 Cr3' 123.2(7) . . ? C40 N14 C41 123.4(8) . . ? C40 N14 Cr2' 114.3(7) . . ? C41 N14 Cr2' 121.5(6) . . ? C40 N14 Cr4 123.5(7) . . ? C41 N14 Cr4 113.1(6) . . ? C45 N15 C41 116.5(8) . . ? C45 N15 Cr5 122.7(6) . . ? C41 N15 Cr5 120.5(6) . . ? C45 N15 Cr1' 122.8(6) . . ? C41 N15 Cr1' 120.7(6) . . ? C46 N16 C50 118.9(8) . . ? C46 N16 Cr5' 122.6(7) . . ? C50 N16 Cr5' 118.2(6) . . ? C46 N16 Cr1 120.6(6) . . ? C50 N16 Cr1 120.3(6) . . ? C51 N17 C50 123.4(8) . . ? C51 N17 Cr4' 127.0(7) . . ? C50 N17 Cr4' 109.0(6) . . ? C51 N17 Cr2 115.3(6) . . ? C50 N17 Cr2 119.4(6) . . ? C51 N18 C55 118.8(7) . . ? C51 N18 Cr3' 123.5(6) . . ? C55 N18 Cr3' 117.8(6) . . ? C51 N18 Cr3 116.4(5) . . ? C55 N18 Cr3 124.8(6) . . ? C56 N19 C55 122.9(8) . . ? C56 N19 Cr2' 122.4(7) . . ? C55 N19 Cr2' 114.1(6) . . ? C56 N19 Cr4 112.4(6) . . ? C55 N19 Cr4 124.7(6) . . ? C60 N20 C56 117.3(8) . . ? C60 N20 Cr5 122.7(6) . . ? C56 N20 Cr5 120.0(6) . . ? C60 N20 Cr1' 120.1(7) . . ? C56 N20 Cr1' 122.5(6) . . ? N1 C1 C2 124.8(9) . . ? C1 C2 C3 118.4(9) . . ? C4 C3 C2 118.5(9) . . ? C3 C4 C5 120.8(9) . . ? N1 C5 C4 119.9(9) . . ? N1 C5 N2 114.6(8) . . ? C4 C5 N2 125.4(9) . . ? N3 C6 C7 120.1(9) . . ? N3 C6 N2 113.5(8) . . ? C7 C6 N2 126.4(9) . . ? C8 C7 C6 120.0(9) . . ? C9 C8 C7 119.7(9) . . ? C8 C9 C10 119.4(9) . . ? N3 C10 C9 120.2(8) . . ? N3 C10 N4 113.1(7) . . ? C9 C10 N4 126.7(9) . . ? N5 C11 N4 114.6(8) . . ? N5 C11 C12 120.0(9) . . ? N4 C11 C12 125.0(9) . . ? C13 C12 C11 119.1(10) . . ? C14 C13 C12 120.6(11) . . ? C13 C14 C15 119.6(11) . . ? N5 C15 C14 123.4(10) . . ? N6 C16 C17 123.5(8) . . ? C16 C17 C18 120.0(8) . . ? C19 C18 C17 118.4(9) . . ? C18 C19 C20 120.9(9) . . ? N6 C20 N7 115.0(8) . . ? N6 C20 C19 119.6(8) . . ? N7 C20 C19 124.8(9) . . ? N8 C21 C22 121.2(8) . . ? N8 C21 N7 113.0(8) . . ? C22 C21 N7 125.8(9) . . ? C23 C22 C21 118.4(9) . . ? C24 C23 C22 120.5(9) . . ? C23 C24 C25 119.6(8) . . ? N8 C25 N9 113.7(8) . . ? N8 C25 C24 120.6(8) . . ? N9 C25 C24 125.7(8) . . ? N10 C26 C27 118.4(9) . . ? N10 C26 N9 114.7(9) . . ? C27 C26 N9 126.7(10) . . ? C28 C27 C26 122.7(11) . . ? C27 C28 C29 117.6(10) . . ? C30 C29 C28 119.3(9) . . ? N10 C30 C29 124.3(10) . . ? N11 C31 C32 125.2(8) . . ? C31 C32 C33 118.2(8) . . ? C32 C33 C34 118.2(9) . . ? C33 C34 C35 122.1(10) . . ? N12 C35 N11 115.9(8) . . ? N12 C35 C34 126.7(9) . . ? N11 C35 C34 117.0(9) . . ? N13 C36 C37 120.6(9) . . ? N13 C36 N12 113.6(8) . . ? C37 C36 N12 125.8(8) . . ? C38 C37 C36 119.3(9) . . ? C37 C38 C39 120.1(9) . . ? C38 C39 C40 118.6(10) . . ? N13 C40 N14 114.8(8) . . ? N13 C40 C39 120.3(8) . . ? N14 C40 C39 124.7(9) . . ? N15 C41 C42 121.9(9) . . ? N15 C41 N14 113.1(8) . . ? C42 C41 N14 125.0(9) . . ? C43 C42 C41 119.4(9) . . ? C44 C43 C42 119.0(9) . . ? C43 C44 C45 119.2(10) . . ? N15 C45 C44 123.6(9) . . ? N16 C46 C47 124.3(9) . . ? C48 C47 C46 118.4(9) . . ? C47 C48 C49 120.3(10) . . ? C48 C49 C50 117.1(10) . . ? N16 C50 N17 116.0(8) . . ? N16 C50 C49 120.1(8) . . ? N17 C50 C49 123.4(9) . . ? N18 C51 N17 113.8(7) . . ? N18 C51 C52 122.1(8) . . ? N17 C51 C52 124.2(8) . . ? C53 C52 C51 117.4(9) . . ? C54 C53 C52 122.1(9) . . ? C53 C54 C55 119.0(9) . . ? N18 C55 C54 120.5(8) . . ? N18 C55 N19 113.1(8) . . ? C54 C55 N19 126.4(9) . . ? N19 C56 N20 113.5(8) . . ? N19 C56 C57 126.7(9) . . ? N20 C56 C57 119.6(8) . . ? C58 C57 C56 119.1(10) . . ? C57 C58 C59 120.5(10) . . ? C60 C59 C58 118.0(9) . . ? N20 C60 C59 125.3(9) . . ? Cl2S C1S Cl1S 111.3(8) . . ? 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 Cr1 N5 N1 Cr5 77.3(3) . . . . ? Cr1 N6 N10 Cr5 80.7(3) . . . . ? Cr1 N11 N15 Cr5 80.1(3) . . . . ? Cr1 N16 N20 Cr5 84.6(4) . . . . ? _refine_diff_density_max 1.043 _refine_diff_density_min -0.829 _refine_diff_density_rms 0.109 #=End of Data for Compound Cr5(tpda)4Cl2.CH2Cl2=========================== #========================================================================= #=Start of Data for Compound Cr5(tpda)4Cl2.2Et2O.4CHCl3=================== data_M2Et2O4CHCl3 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural 'Cr5(tpda)4Cl2.2Et2O.4CHCl3' _chemical_formula_analytical ? _chemical_formula_sum 'C72 H68 Cl14 Cr5 N20 O2' _chemical_formula_weight 2001.76 _chemical_melting_point ? _chemical_compound_source synthesis 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cr' 'Cr' 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'C2/c' 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 28.4170(10) _cell_length_b 13.9755(2) _cell_length_c 24.8327(7) _cell_angle_alpha 90.00 _cell_angle_beta 122.780(3) _cell_angle_gamma 90.00 _cell_volume 8291.6(4) _cell_formula_units_Z 4 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used 250 _cell_measurement_theta_min 9.05 _cell_measurement_theta_max 20.9 _exptl_crystal_description 'diamond-shaped plates' _exptl_crystal_colour brown _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.604 _exptl_crystal_density_method ? _exptl_crystal_F_000 4056 _exptl_absorpt_coefficient_mu 1.144 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; The metal atoms are disordered. ; _diffrn_ambient_temperature 213(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 'Nonius FAST area detector' _diffrn_measurement_method 'Ellipsoid-mask fitting' _diffrn_standards_number 'None (area detector data)' _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 22906 _diffrn_reflns_av_R_equivalents 0.0589 _diffrn_reflns_av_sigmaI/netI 0.0396 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.17 _diffrn_reflns_theta_max 25.39 _reflns_number_total 7260 _reflns_number_observed 6263 _reflns_observed_criterion >2sigma(I) _computing_data_collection MADNES _computing_cell_refinement MADNES _computing_data_reduction PROCOR _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'XP (Siemens, 1990)' _computing_publication_material 'SHELXL-93 (Sheldrick, 1993)' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 8 with very negative F^2^ or flagged by the user for potential systematic errors. 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 w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+34.6359P] 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 nonref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7252 _refine_ls_number_parameters 654 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0565 _refine_ls_R_factor_obs 0.0469 _refine_ls_wR_factor_all 0.1112 _refine_ls_wR_factor_obs 0.1024 _refine_ls_goodness_of_fit_all 1.135 _refine_ls_goodness_of_fit_obs 1.140 _refine_ls_restrained_S_all 1.142 _refine_ls_restrained_S_obs 1.140 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Cr1 Cr 0.31686(6) 0.11698(12) 0.19682(8) 0.0179(2) Uiso 0.50 d P . Cr2 Cr 0.41855(10) 0.1129(3) 0.2229(2) 0.0155(5) Uani 0.50 d P . Cr3 Cr 0.49336(5) 0.11296(4) 0.24687(7) 0.0130(2) Uiso 0.50 d P . Cr4 Cr 0.59763(10) 0.1126(3) 0.2803(2) 0.0150(5) Uani 0.50 d P . Cr5 Cr 0.67499(6) 0.11547(12) 0.30161(8) 0.0179(2) Uiso 0.50 d P . Cl1 Cl 0.22074(3) 0.11954(6) 0.17250(4) 0.0309(2) Uani 1 d . . N1 N 0.30798(10) 0.2320(2) 0.13628(11) 0.0201(5) Uani 1 d . . N2 N 0.40388(10) 0.2492(2) 0.19185(11) 0.0191(5) Uani 1 d . . N3 N 0.5000 0.2591(2) 0.2500 0.0173(7) Uani 1 d S . N4 N 0.34564(10) 0.0006(2) 0.26317(11) 0.0205(5) Uani 1 d . . N5 N 0.42054(9) -0.0235(2) 0.25310(11) 0.0190(5) Uani 1 d . . N6 N 0.5000 -0.0334(2) 0.2500 0.0171(7) Uani 1 d S . N7 N 0.30414(10) 0.0178(2) 0.12437(11) 0.0198(5) Uani 1 d . . N8 N 0.38647(9) 0.0620(2) 0.13361(11) 0.0190(5) Uani 1 d . . N9 N 0.47266(9) 0.1075(2) 0.15475(11) 0.0171(5) Uani 1 d . . N10 N 0.43816(9) 0.1575(2) 0.31049(11) 0.0194(5) Uani 1 d . . N11 N 0.34994(10) 0.2170(2) 0.27272(11) 0.0214(5) Uani 1 d . . C1 C 0.25585(13) 0.2571(2) 0.08892(15) 0.0267(7) Uani 1 d . . H1A H 0.2271(13) 0.2205(22) 0.0836(15) 0.018(8) Uiso 1 d . . C2 C 0.24453(14) 0.3303(2) 0.0467(2) 0.0330(8) Uani 1 d . . H2A H 0.2076(16) 0.3446(26) 0.0151(17) 0.033(9) Uiso 1 d . . C3 C 0.28940(14) 0.3784(2) 0.0520(2) 0.0321(8) Uani 1 d . . H3A H 0.2831(14) 0.4240(25) 0.0239(16) 0.023(8) Uiso 1 d . . C4 C 0.34285(14) 0.3543(2) 0.0995(2) 0.0276(7) Uani 1 d . . H4A H 0.3752(15) 0.3846(24) 0.1045(16) 0.028(9) Uiso 1 d . . C5 C 0.35225(12) 0.2814(2) 0.14335(14) 0.0203(6) Uani 1 d . . C6 C 0.45028(12) 0.3078(2) 0.21966(14) 0.0201(6) Uani 1 d . . C7 C 0.44985(14) 0.4070(2) 0.2220(2) 0.0340(8) Uani 1 d . . H7A H 0.4178(17) 0.4393(28) 0.2050(18) 0.040(11) Uiso 1 d . . C8 C 0.5000 0.4554(3) 0.2500 0.0412(13) Uani 1 d S . H8A H 0.5000 0.5189(42) 0.2500 0.041(15) Uiso 1 d S . C9 C 0.31698(13) -0.0201(2) 0.2911(2) 0.0277(7) Uani 1 d . . H9A H 0.2875(16) 0.0177(27) 0.2790(17) 0.035(10) Uiso 1 d . . C10 C 0.3314(2) -0.0910(3) 0.3351(2) 0.0350(8) Uani 1 d . . H10A H 0.3118(17) -0.1026(28) 0.3548(19) 0.044(11) Uiso 1 d . . C11 C 0.3801(2) -0.1425(2) 0.3549(2) 0.0335(8) Uani 1 d . . H11A H 0.3927(14) -0.1890(27) 0.3873(17) 0.034(10) Uiso 1 d . . C12 C 0.41046(14) -0.1224(2) 0.3285(2) 0.0273(7) Uani 1 d . . H12A H 0.4450(15) -0.1558(25) 0.3423(16) 0.027(9) Uiso 1 d . . C13 C 0.39244(12) -0.0514(2) 0.28124(13) 0.0201(6) Uani 1 d . . C14 C 0.45933(11) -0.0819(2) 0.25231(13) 0.0184(6) Uani 1 d . . C15 C 0.45746(13) -0.1814(2) 0.24930(15) 0.0238(6) Uani 1 d . . H15A H 0.4296(15) -0.2115(25) 0.2475(16) 0.029(9) Uiso 1 d . . C16 C 0.5000 -0.2304(3) 0.2500 0.0265(10) Uani 1 d S . H16A H 0.5000 -0.2996(40) 0.2500 0.039(14) Uiso 1 d S . C17 C 0.25870(12) -0.0392(2) 0.10002(15) 0.0240(6) Uani 1 d . . H17A H 0.2382(14) -0.0240(24) 0.1137(16) 0.024(9) Uiso 1 d . . C18 C 0.24612(13) -0.1110(2) 0.0569(2) 0.0295(7) Uani 1 d . . H18A H 0.2135(15) -0.1504(26) 0.0425(17) 0.033(9) Uiso 1 d . . C19 C 0.28408(14) -0.1287(2) 0.0390(2) 0.0311(7) Uani 1 d . . H19A H 0.2785(16) -0.1790(29) 0.0118(19) 0.043(11) Uiso 1 d . . C20 C 0.33107(14) -0.0730(2) 0.0636(2) 0.0267(7) Uani 1 d . . H20A H 0.3566(17) -0.0850(28) 0.0509(18) 0.042(11) Uiso 1 d . . C21 C 0.34047(11) 0.0026(2) 0.10499(13) 0.0192(6) Uani 1 d . . C22 C 0.42021(11) 0.0747(2) 0.10985(13) 0.0180(6) Uani 1 d . . C23 C 0.40549(12) 0.0616(2) 0.04688(14) 0.0233(6) Uani 1 d . . H23A H 0.3681(14) 0.0398(23) 0.0131(16) 0.023(8) Uiso 1 d . . C24 C 0.44481(13) 0.0782(2) 0.03151(15) 0.0273(7) Uani 1 d . . H24A H 0.4359(15) 0.0654(25) -0.0112(18) 0.032(9) Uiso 1 d . . C25 C 0.50240(13) 0.1116(2) 0.42303(15) 0.0255(7) Uani 1 d . . H25A H 0.4763(16) 0.1191(25) 0.4308(17) 0.031(10) Uiso 1 d . . C26 C 0.48952(11) 0.1278(2) 0.36109(13) 0.0180(6) Uani 1 d . . C27 C 0.40571(12) 0.2220(2) 0.31793(14) 0.0201(6) Uani 1 d . . C28 C 0.42724(14) 0.2952(2) 0.3641(2) 0.0296(7) Uani 1 d . . H28A H 0.4644(15) 0.2962(24) 0.3926(17) 0.028(9) Uiso 1 d . . C29 C 0.3918(2) 0.3630(3) 0.3625(2) 0.0371(8) Uani 1 d . . H29A H 0.4064(18) 0.4144(33) 0.3912(21) 0.058(13) Uiso 1 d . . C30 C 0.3348(2) 0.3580(3) 0.3159(2) 0.0373(8) Uani 1 d . . H30A H 0.3112(15) 0.4040(26) 0.3162(17) 0.032(9) Uiso 1 d . . C31 C 0.31627(13) 0.2850(2) 0.2728(2) 0.0275(7) Uani 1 d . . H31A H 0.2795(15) 0.2796(24) 0.2403(17) 0.028(9) Uiso 1 d . . C32 C 0.1791(2) 0.1202(3) 0.2772(2) 0.0458(10) Uani 1 d . . H32A H 0.1955(16) 0.1164(26) 0.2544(18) 0.034(10) Uiso 1 d . . C33 C 0.0955(2) 0.1065(3) 0.0340(2) 0.0388(9) Uani 1 d . . H33A H 0.1263(18) 0.1081(28) 0.0779(21) 0.046(11) Uiso 1 d . . Cl2 Cl 0.19517(5) 0.23260(8) 0.31409(6) 0.0603(3) Uani 1 d . . Cl3 Cl 0.10635(5) 0.10740(8) 0.22282(6) 0.0614(3) Uani 1 d . . Cl4 Cl 0.20413(6) 0.02802(9) 0.33412(6) 0.0684(3) Uani 1 d . . Cl5 Cl 0.10203(5) 0.20598(8) -0.00362(6) 0.0583(3) Uani 1 d . . Cl6 Cl 0.03512(5) 0.11622(9) 0.03629(6) 0.0592(3) Uani 1 d . . Cl7 Cl 0.09636(7) -0.00027(9) -0.00109(8) 0.0816(4) Uani 1 d . . O1 O 0.12023(10) 0.7567(2) 0.97904(12) 0.0417(6) Uani 1 d . . C34 C 0.1112(2) 0.8469(4) 0.8929(2) 0.0575(12) Uani 1 d . . H34A H 0.0811(21) 0.8749(34) 0.8478(25) 0.069(15) Uiso 1 d . . H34B H 0.1396(27) 0.8095(47) 0.8896(30) 0.108(22) Uiso 1 d . . H34C H 0.1277(20) 0.8977(35) 0.9143(23) 0.056(14) Uiso 1 d . . C35 C 0.0815(2) 0.7888(3) 0.9162(2) 0.0509(11) Uani 1 d . . H35A H 0.0526(18) 0.8263(31) 0.9128(19) 0.046(12) Uiso 1 d . . H35B H 0.0640(19) 0.7336(36) 0.8956(22) 0.061(14) Uiso 1 d . . C36 C 0.0958(2) 0.7004(3) 1.0049(2) 0.0447(9) Uani 1 d . . H36A H 0.0691(15) 0.6508(28) 0.9680(18) 0.038(10) Uiso 1 d . . H36B H 0.0723(17) 0.7446(29) 1.0127(19) 0.044(11) Uiso 1 d . . C37 C 0.1412(2) 0.6586(4) 1.0672(2) 0.0546(11) Uani 1 d . . H37A H 0.1245(25) 0.6188(43) 1.0877(29) 0.098(20) Uiso 1 d . . H37B H 0.1621(20) 0.7072(36) 1.0907(23) 0.058(14) Uiso 1 d . . H37C H 0.1654(21) 0.6194(35) 1.0637(23) 0.066(15) Uiso 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 Cr2 0.0164(13) 0.0134(6) 0.0152(7) 0.0000(4) 0.0077(11) 0.0007(10) Cr4 0.0158(12) 0.0127(6) 0.0150(7) -0.0007(4) 0.0073(11) -0.0010(10) Cl1 0.0233(4) 0.0427(5) 0.0275(4) 0.0021(3) 0.0142(3) 0.0003(3) N1 0.0175(12) 0.0239(13) 0.0182(12) 0.0007(10) 0.0092(10) 0.0017(9) N2 0.0187(11) 0.0174(12) 0.0218(12) 0.0013(9) 0.0113(10) 0.0012(9) N3 0.018(2) 0.015(2) 0.021(2) 0.000 0.0111(14) 0.000 N4 0.0196(12) 0.0236(13) 0.0197(12) -0.0006(10) 0.0115(10) -0.0024(10) N5 0.0177(11) 0.0176(12) 0.0220(12) 0.0020(9) 0.0109(10) -0.0002(9) N6 0.016(2) 0.011(2) 0.020(2) 0.000 0.0075(14) 0.000 N7 0.0173(11) 0.0237(13) 0.0171(12) 0.0003(10) 0.0085(10) -0.0012(9) N8 0.0155(11) 0.0218(12) 0.0193(12) -0.0013(9) 0.0091(10) -0.0013(9) N9 0.0165(11) 0.0171(11) 0.0151(12) 0.0012(9) 0.0070(10) 0.0006(9) N10 0.0160(11) 0.0226(12) 0.0176(12) -0.0023(10) 0.0078(10) 0.0013(9) N11 0.0206(12) 0.0233(13) 0.0206(12) 0.0009(10) 0.0114(10) 0.0038(10) C1 0.0193(15) 0.032(2) 0.027(2) 0.0012(13) 0.0108(13) 0.0023(13) C2 0.023(2) 0.036(2) 0.028(2) 0.0087(14) 0.0061(14) 0.0076(14) C3 0.038(2) 0.027(2) 0.025(2) 0.0112(14) 0.0129(15) 0.0066(14) C4 0.029(2) 0.023(2) 0.029(2) 0.0036(13) 0.0148(14) -0.0009(13) C5 0.0219(14) 0.0170(14) 0.0202(14) 0.0005(11) 0.0101(12) 0.0044(11) C6 0.0220(15) 0.0163(14) 0.0213(15) 0.0004(11) 0.0113(12) 0.0010(11) C7 0.023(2) 0.018(2) 0.046(2) -0.0021(14) 0.009(2) 0.0048(13) C8 0.035(3) 0.011(2) 0.054(3) 0.000 0.009(2) 0.000 C9 0.025(2) 0.034(2) 0.027(2) 0.0039(14) 0.0163(14) 0.0007(14) C10 0.042(2) 0.041(2) 0.035(2) 0.0051(15) 0.030(2) -0.001(2) C11 0.047(2) 0.028(2) 0.029(2) 0.0071(14) 0.023(2) 0.0002(15) C12 0.031(2) 0.027(2) 0.024(2) 0.0035(13) 0.0155(14) 0.0018(13) C13 0.0215(14) 0.0195(14) 0.0173(14) -0.0020(11) 0.0092(12) -0.0041(11) C14 0.0179(13) 0.0184(14) 0.0168(14) 0.0013(11) 0.0081(11) -0.0017(11) C15 0.0223(15) 0.0195(15) 0.032(2) -0.0012(12) 0.0159(13) -0.0056(12) C16 0.032(2) 0.015(2) 0.030(2) 0.000 0.015(2) 0.000 C17 0.0180(14) 0.026(2) 0.027(2) -0.0006(12) 0.0115(13) -0.0022(12) C18 0.024(2) 0.028(2) 0.032(2) -0.0047(13) 0.0116(14) -0.0115(13) C19 0.034(2) 0.029(2) 0.032(2) -0.0113(14) 0.019(2) -0.0102(14) C20 0.028(2) 0.026(2) 0.030(2) -0.0066(13) 0.0185(14) -0.0042(13) C21 0.0176(13) 0.0202(14) 0.0166(14) 0.0015(11) 0.0072(11) 0.0008(11) C22 0.0179(13) 0.0156(13) 0.0190(14) 0.0014(11) 0.0089(12) 0.0007(10) C23 0.0213(15) 0.025(2) 0.0188(15) -0.0004(12) 0.0075(13) -0.0037(12) C24 0.030(2) 0.033(2) 0.015(2) -0.0010(13) 0.0099(13) -0.0035(13) C25 0.024(2) 0.034(2) 0.023(2) -0.0006(13) 0.0151(13) 0.0028(13) C26 0.0179(13) 0.0189(14) 0.0165(14) -0.0014(11) 0.0090(11) -0.0020(11) C27 0.0209(14) 0.0207(14) 0.0200(14) 0.0005(11) 0.0118(12) 0.0008(11) C28 0.026(2) 0.030(2) 0.026(2) -0.0062(13) 0.0096(14) 0.0019(13) C29 0.042(2) 0.031(2) 0.033(2) -0.0117(15) 0.017(2) 0.0032(15) C30 0.040(2) 0.034(2) 0.038(2) -0.002(2) 0.021(2) 0.014(2) C31 0.023(2) 0.031(2) 0.027(2) 0.0042(13) 0.0124(14) 0.0090(13) C32 0.052(2) 0.051(2) 0.052(2) 0.010(2) 0.040(2) 0.011(2) C33 0.030(2) 0.036(2) 0.043(2) 0.000(2) 0.015(2) -0.0004(15) Cl2 0.0515(6) 0.0527(6) 0.0711(7) -0.0043(5) 0.0296(6) -0.0042(5) Cl3 0.0582(6) 0.0502(6) 0.0611(7) -0.0101(5) 0.0226(6) 0.0031(5) Cl4 0.0752(8) 0.0609(7) 0.0729(8) 0.0257(6) 0.0426(7) 0.0186(6) Cl5 0.0533(6) 0.0501(6) 0.0714(7) 0.0156(5) 0.0337(6) -0.0005(5) Cl6 0.0479(6) 0.0784(8) 0.0618(7) -0.0011(6) 0.0366(5) 0.0004(5) Cl7 0.1111(11) 0.0489(7) 0.1210(12) -0.0236(7) 0.0864(10) -0.0112(7) O1 0.0381(14) 0.054(2) 0.0322(13) -0.0078(11) 0.0187(11) -0.0070(12) C34 0.072(3) 0.053(3) 0.047(3) -0.002(2) 0.032(3) -0.007(3) C35 0.046(2) 0.049(3) 0.043(2) -0.004(2) 0.014(2) -0.002(2) C36 0.043(2) 0.052(2) 0.043(2) -0.004(2) 0.027(2) 0.001(2) C37 0.058(3) 0.067(3) 0.044(3) 0.000(2) 0.030(2) 0.006(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 Cr1 Cr2 2.598(3) . y Cr2 Cr3 1.872(2) . y Cr3 Cr4 2.609(2) . y Cr4 Cr5 1.963(3) . y Cr1 Cl1 2.458(2) . y Cr5 Cl1 2.671(2) 2_655 y Cr1 Cr4 2.176(3) 2_655 ? Cr1 Cr5 0.214(3) 2_655 ? Cr2 Cr4 0.423(3) 2_655 ? Cr2 Cr3 2.190(2) 2_655 ? Cr2 Cr5 2.385(2) 2_655 ? Cr3 Cr3 0.321(2) 2_655 ? Cr3 Cr2 2.190(2) 2_655 ? Cr3 Cr4 2.292(2) 2_655 ? Cr4 Cr2 0.422(3) 2_655 ? Cr4 Cr1 2.176(3) 2_655 ? Cr4 Cr3 2.292(2) 2_655 ? Cr5 Cr1 0.214(3) 2_655 ? Cr5 Cr2 2.385(2) 2_655 ? Cl1 Cr5 2.671(2) 2_655 ? Cr1 N1 2.121(3) . y Cr1 N4 2.138(3) . y Cr1 N7 2.142(3) . y Cr1 N11 2.115(3) . y Cr2 N2 2.011(5) . y Cr2 N5 2.038(5) . y Cr2 N8 2.015(5) . y Cr2 N10 2.030(5) . y Cr3 N3 2.048(3) . y Cr3 N6 2.052(3) . y Cr3 N9 2.032(3) . y Cr3 N9 2.086(3) 2_655 y Cr4 N2 2.038(5) 2_655 y Cr4 N5 2.027(5) 2_655 y Cr4 N8 2.057(5) 2_655 y Cr4 N10 2.006(5) 2_655 y Cr5 N1 2.112(3) 2_655 y Cr5 N4 2.118(3) 2_655 y Cr5 N7 2.101(3) 2_655 y Cr5 N11 2.123(3) 2_655 y N1 C1 1.347(4) . ? N1 C5 1.360(4) . ? N1 Cr5 2.111(3) 2_655 ? N2 C5 1.376(4) . ? N2 C6 1.379(4) . ? N2 Cr4 2.038(5) 2_655 ? N3 C6 1.369(3) . ? N3 C6 1.369(3) 2_655 ? N3 Cr3 2.048(3) 2_655 ? N4 C9 1.356(4) . ? N4 C13 1.360(4) . ? N4 Cr5 2.118(3) 2_655 ? N5 C13 1.372(4) . ? N5 C14 1.380(4) . ? N5 Cr4 2.027(5) 2_655 ? N6 C14 1.367(3) . ? N6 C14 1.367(3) 2_655 ? N6 Cr3 2.052(3) 2_655 ? N7 C17 1.350(4) . ? N7 C21 1.371(4) . ? N7 Cr5 2.101(3) 2_655 ? N8 C21 1.377(4) . ? N8 C22 1.383(4) . ? N8 Cr4 2.057(5) 2_655 ? N9 C26 1.359(4) 2_655 ? N9 C22 1.369(3) . ? N9 Cr3 2.086(3) 2_655 ? N10 C27 1.372(4) . ? N10 C26 1.377(4) . ? N10 Cr4 2.006(5) 2_655 ? N11 C31 1.349(4) . ? N11 C27 1.360(4) . ? N11 Cr5 2.123(3) 2_655 ? C1 C2 1.373(5) . ? C2 C3 1.383(5) . ? C3 C4 1.368(5) . ? C4 C5 1.406(4) . ? C6 C7 1.389(4) . ? C7 C8 1.378(4) . ? C8 C7 1.378(4) 2_655 ? C9 C10 1.364(5) . ? C10 C11 1.390(5) . ? C11 C12 1.366(5) . ? C12 C13 1.406(4) . ? C14 C15 1.392(4) . ? C15 C16 1.381(4) . ? C16 C15 1.381(4) 2_655 ? C17 C18 1.366(5) . ? C18 C19 1.393(5) . ? C19 C20 1.371(5) . ? C20 C21 1.396(4) . ? C22 C23 1.395(4) . ? C23 C24 1.382(5) . ? C24 C25 1.381(4) 2_655 ? C25 C24 1.382(4) 2_655 ? C25 C26 1.393(4) . ? C26 N9 1.359(4) 2_655 ? C27 C28 1.405(4) . ? C28 C29 1.367(5) . ? C29 C30 1.393(5) . ? C30 C31 1.362(5) . ? C32 Cl2 1.750(4) . ? C32 Cl4 1.754(4) . ? C32 Cl3 1.762(4) . ? C33 Cl7 1.734(4) . ? C33 Cl5 1.739(4) . ? C33 Cl6 1.754(4) . ? O1 C35 1.410(5) . ? O1 C36 1.413(5) . ? C34 C35 1.496(7) . ? C36 C37 1.497(6) . ? 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 Cl1 Cr1 Cr2 179.54(12) . . y Cr1 Cr2 Cr3 176.3(2) . . y Cr2 Cr3 Cr4 179.86(12) . . y Cr3 Cr4 Cr5 177.3(2) . . y Cr4 Cr5 Cl1 178.57(15) . 2_655 y Cr5 Cr1 N11 89.3(9) 2_655 . ? Cr5 Cr1 N1 84.6(9) 2_655 . ? N11 Cr1 N1 87.44(11) . . ? Cr5 Cr1 N4 81.9(9) 2_655 . ? N11 Cr1 N4 90.93(11) . . ? N1 Cr1 N4 166.46(12) . . ? Cr5 Cr1 N7 76.3(9) 2_655 . ? N11 Cr1 N7 165.52(12) . . ? N1 Cr1 N7 89.67(11) . . ? N4 Cr1 N7 88.56(11) . . ? Cr5 Cr1 Cr4 5.6(8) 2_655 2_655 ? N11 Cr1 Cr4 83.73(14) . 2_655 ? N1 Cr1 Cr4 83.91(14) . 2_655 ? N4 Cr1 Cr4 82.55(14) . 2_655 ? N7 Cr1 Cr4 81.85(14) . 2_655 ? Cr5 Cr1 Cl1 174.3(9) 2_655 . ? N11 Cr1 Cl1 96.20(9) . . ? N1 Cr1 Cl1 97.17(9) . . ? N4 Cr1 Cl1 96.37(9) . . ? N7 Cr1 Cl1 98.24(9) . . ? Cr4 Cr1 Cl1 178.91(14) 2_655 . ? Cr5 Cr1 Cr2 5.4(8) 2_655 . ? N11 Cr1 Cr2 83.97(12) . . ? N1 Cr1 Cr2 83.26(12) . . ? N4 Cr1 Cr2 83.20(12) . . ? N7 Cr1 Cr2 81.60(12) . . ? Cr4 Cr1 Cr2 0.7(2) 2_655 . ? Cr4 Cr2 Cr3 173.4(13) 2_655 . ? Cr4 Cr2 N2 87.6(11) 2_655 . ? Cr3 Cr2 N2 94.9(2) . . ? Cr4 Cr2 N8 89.7(11) 2_655 . ? Cr3 Cr2 N8 96.3(2) . . ? N2 Cr2 N8 92.1(2) . . ? Cr4 Cr2 N10 80.8(11) 2_655 . ? Cr3 Cr2 N10 93.0(2) . . ? N2 Cr2 N10 90.0(2) . . ? N8 Cr2 N10 170.2(2) . . ? Cr4 Cr2 N5 82.6(11) 2_655 . ? Cr3 Cr2 N5 94.8(2) . . ? N2 Cr2 N5 170.1(2) . . ? N8 Cr2 N5 88.9(2) . . ? N10 Cr2 N5 87.4(2) . . ? Cr4 Cr2 Cr3 172.1(13) 2_655 2_655 ? Cr3 Cr2 Cr3 1.24(9) . 2_655 ? N2 Cr2 Cr3 95.31(15) . 2_655 ? N8 Cr2 Cr3 97.5(2) . 2_655 ? N10 Cr2 Cr3 91.9(2) . 2_655 ? N5 Cr2 Cr3 94.32(15) . 2_655 ? Cr4 Cr2 Cr5 3.7(10) 2_655 2_655 ? Cr3 Cr2 Cr5 176.7(2) . 2_655 ? N2 Cr2 Cr5 85.23(13) . 2_655 ? N8 Cr2 Cr5 86.96(14) . 2_655 ? N10 Cr2 Cr5 83.67(14) . 2_655 ? N5 Cr2 Cr5 85.00(13) . 2_655 ? Cr3 Cr2 Cr5 175.5(2) 2_655 2_655 ? Cr4 Cr2 Cr1 3.6(10) 2_655 . ? N2 Cr2 Cr1 84.94(12) . . ? N8 Cr2 Cr1 87.37(13) . . ? N10 Cr2 Cr1 83.27(12) . . ? N5 Cr2 Cr1 85.27(12) . . ? Cr3 Cr2 Cr1 175.1(2) 2_655 . ? Cr5 Cr2 Cr1 0.49(8) 2_655 . ? Cr3 Cr3 Cr2 171.5(6) 2_655 . ? Cr3 Cr3 N9 95.4(6) 2_655 . ? Cr2 Cr3 N9 93.1(2) . . ? Cr3 Cr3 N3 85.51(3) 2_655 . ? Cr2 Cr3 N3 94.48(13) . . ? N9 Cr3 N3 92.57(8) . . ? Cr3 Cr3 N6 85.52(3) 2_655 . ? Cr2 Cr3 N6 94.41(13) . . ? N9 Cr3 N6 88.26(8) . . ? N3 Cr3 N6 171.02(7) . . ? Cr3 Cr3 N9 75.8(6) 2_655 2_655 ? Cr2 Cr3 N9 95.7(2) . 2_655 ? N9 Cr3 N9 170.21(8) . 2_655 ? N3 Cr3 N9 91.00(8) . 2_655 ? N6 Cr3 N9 86.81(7) . 2_655 ? Cr3 Cr3 Cr2 7.3(5) 2_655 2_655 ? Cr2 Cr3 Cr2 178.76(9) . 2_655 ? N9 Cr3 Cr2 88.10(14) . 2_655 ? N3 Cr3 Cr2 85.57(11) . 2_655 ? N6 Cr3 Cr2 85.52(11) . 2_655 ? N9 Cr3 Cr2 83.09(14) 2_655 2_655 ? Cr3 Cr3 Cr4 170.3(6) 2_655 2_655 ? Cr2 Cr3 Cr4 1.2(2) . 2_655 ? N9 Cr3 Cr4 94.36(14) . 2_655 ? N3 Cr3 Cr4 94.54(11) . 2_655 ? N6 Cr3 Cr4 94.31(11) . 2_655 ? N9 Cr3 Cr4 94.45(14) 2_655 2_655 ? Cr2 Cr3 Cr4 177.5(2) 2_655 2_655 ? Cr3 Cr3 Cr4 8.5(5) 2_655 . ? N9 Cr3 Cr4 86.83(12) . . ? N3 Cr3 Cr4 85.66(9) . . ? N6 Cr3 Cr4 85.46(9) . . ? N9 Cr3 Cr4 84.35(12) 2_655 . ? Cr2 Cr3 Cr4 1.3(2) 2_655 . ? Cr4 Cr3 Cr4 178.79(8) 2_655 . ? Cr2 Cr4 Cr5 175.5(12) 2_655 . ? Cr2 Cr4 N10 87.2(11) 2_655 2_655 ? Cr5 Cr4 N10 96.3(2) . 2_655 ? Cr2 Cr4 N5 85.5(11) 2_655 2_655 ? Cr5 Cr4 N5 97.4(2) . 2_655 ? N10 Cr4 N5 88.4(2) 2_655 2_655 ? Cr2 Cr4 N2 80.4(11) 2_655 2_655 ? Cr5 Cr4 N2 96.6(2) . 2_655 ? N10 Cr4 N2 89.9(2) 2_655 2_655 ? N5 Cr4 N2 165.92(15) 2_655 2_655 ? Cr2 Cr4 N8 78.4(11) 2_655 2_655 ? Cr5 Cr4 N8 98.2(2) . 2_655 ? N10 Cr4 N8 165.43(15) 2_655 2_655 ? N5 Cr4 N8 88.1(2) 2_655 2_655 ? N2 Cr4 N8 90.1(2) 2_655 2_655 ? Cr2 Cr4 Cr1 175.7(12) 2_655 2_655 ? Cr5 Cr4 Cr1 0.61(9) . 2_655 ? N10 Cr4 Cr1 95.7(2) 2_655 2_655 ? N5 Cr4 Cr1 97.7(2) 2_655 2_655 ? N2 Cr4 Cr1 96.4(2) 2_655 2_655 ? N8 Cr4 Cr1 98.7(2) 2_655 2_655 ? Cr2 Cr4 Cr3 5.4(10) 2_655 2_655 ? Cr5 Cr4 Cr3 178.2(2) . 2_655 ? N10 Cr4 Cr3 82.19(13) 2_655 2_655 ? N5 Cr4 Cr3 83.37(12) 2_655 2_655 ? N2 Cr4 Cr3 82.55(12) 2_655 2_655 ? N8 Cr4 Cr3 83.37(13) 2_655 2_655 ? Cr1 Cr4 Cr3 177.6(2) 2_655 2_655 ? Cr2 Cr4 Cr3 6.6(11) 2_655 . ? N10 Cr4 Cr3 81.07(12) 2_655 . ? N5 Cr4 Cr3 82.97(12) 2_655 . ? N2 Cr4 Cr3 82.96(11) 2_655 . ? N8 Cr4 Cr3 84.48(12) 2_655 . ? Cr1 Cr4 Cr3 176.7(2) 2_655 . ? Cr3 Cr4 Cr3 1.19(7) 2_655 . ? Cr1 Cr5 Cr4 173.8(9) 2_655 . ? Cr1 Cr5 N7 98.0(9) 2_655 2_655 ? Cr4 Cr5 N7 88.13(15) . 2_655 ? Cr1 Cr5 N1 89.6(9) 2_655 2_655 ? Cr4 Cr5 N1 89.59(15) . 2_655 ? N7 Cr5 N1 91.01(11) 2_655 2_655 ? Cr1 Cr5 N4 92.3(9) 2_655 2_655 ? Cr4 Cr5 N4 88.32(15) . 2_655 ? N7 Cr5 N4 90.16(11) 2_655 2_655 ? N1 Cr5 N4 177.57(12) 2_655 2_655 ? Cr1 Cr5 N11 84.9(9) 2_655 2_655 ? Cr4 Cr5 N11 88.91(15) . 2_655 ? N7 Cr5 N11 176.69(13) 2_655 2_655 ? N1 Cr5 N11 87.47(11) 2_655 2_655 ? N4 Cr5 N11 91.25(12) 2_655 2_655 ? Cr1 Cr5 Cr2 174.1(9) 2_655 2_655 ? Cr4 Cr5 Cr2 0.8(2) . 2_655 ? N7 Cr5 Cr2 87.75(13) 2_655 2_655 ? N1 Cr5 Cr2 88.89(13) 2_655 2_655 ? N4 Cr5 Cr2 89.03(13) 2_655 2_655 ? N11 Cr5 Cr2 89.27(13) 2_655 2_655 ? Cr1 Cr5 Cl1 5.3(8) 2_655 2_655 ? N7 Cr5 Cl1 93.00(9) 2_655 2_655 ? N1 Cr5 Cl1 91.27(9) 2_655 2_655 ? N4 Cr5 Cl1 90.79(9) 2_655 2_655 ? N11 Cr5 Cl1 89.98(9) 2_655 2_655 ? Cr2 Cr5 Cl1 179.23(13) 2_655 2_655 ? Cr1 Cl1 Cr5 0.46(7) . 2_655 ? C1 N1 C5 118.9(3) . . ? C1 N1 Cr5 123.2(2) . 2_655 ? C5 N1 Cr5 117.8(2) . 2_655 ? C1 N1 Cr1 117.9(2) . . ? C5 N1 Cr1 123.1(2) . . ? Cr5 N1 Cr1 5.79(8) 2_655 . ? C5 N2 C6 121.4(2) . . ? C5 N2 Cr2 123.2(2) . . ? C6 N2 Cr2 115.3(2) . . ? C5 N2 Cr4 113.3(2) . 2_655 ? C6 N2 Cr4 125.2(2) . 2_655 ? Cr2 N2 Cr4 11.96(10) . 2_655 ? C6 N3 C6 120.4(3) . 2_655 ? C6 N3 Cr3 124.2(2) . 2_655 ? C6 N3 Cr3 115.3(2) 2_655 2_655 ? C6 N3 Cr3 115.3(2) . . ? C6 N3 Cr3 124.2(2) 2_655 . ? Cr3 N3 Cr3 8.99(7) 2_655 . ? C9 N4 C13 117.9(3) . . ? C9 N4 Cr5 123.6(2) . 2_655 ? C13 N4 Cr5 118.3(2) . 2_655 ? C9 N4 Cr1 118.1(2) . . ? C13 N4 Cr1 123.9(2) . . ? Cr5 N4 Cr1 5.74(8) 2_655 . ? C13 N5 C14 121.9(2) . . ? C13 N5 Cr4 112.7(2) . 2_655 ? C14 N5 Cr4 125.3(2) . 2_655 ? C13 N5 Cr2 123.1(2) . . ? C14 N5 Cr2 114.2(2) . . ? Cr4 N5 Cr2 11.93(10) 2_655 . ? C14 N6 C14 120.6(3) . 2_655 ? C14 N6 Cr3 115.7(2) . . ? C14 N6 Cr3 123.7(2) 2_655 . ? C14 N6 Cr3 123.7(2) . 2_655 ? C14 N6 Cr3 115.7(2) 2_655 2_655 ? Cr3 N6 Cr3 8.97(7) . 2_655 ? C17 N7 C21 118.1(3) . . ? C17 N7 Cr5 121.6(2) . 2_655 ? C21 N7 Cr5 119.9(2) . 2_655 ? C17 N7 Cr1 116.3(2) . . ? C21 N7 Cr1 125.3(2) . . ? Cr5 N7 Cr1 5.68(8) 2_655 . ? C21 N8 C22 122.8(2) . . ? C21 N8 Cr2 121.2(2) . . ? C22 N8 Cr2 114.7(2) . . ? C21 N8 Cr4 110.9(2) . 2_655 ? C22 N8 Cr4 125.9(2) . 2_655 ? Cr2 N8 Cr4 11.86(10) . 2_655 ? C26 N9 C22 121.1(2) 2_655 . ? C26 N9 Cr3 121.7(2) 2_655 . ? C22 N9 Cr3 117.0(2) . . ? C26 N9 Cr3 113.2(2) 2_655 2_655 ? C22 N9 Cr3 125.1(2) . 2_655 ? Cr3 N9 Cr3 8.81(7) . 2_655 ? C27 N10 C26 122.2(2) . . ? C27 N10 Cr4 112.8(2) . 2_655 ? C26 N10 Cr4 125.0(2) . 2_655 ? C27 N10 Cr2 122.1(2) . . ? C26 N10 Cr2 115.2(2) . . ? Cr4 N10 Cr2 12.00(10) 2_655 . ? C31 N11 C27 118.2(3) . . ? C31 N11 Cr1 119.6(2) . . ? C27 N11 Cr1 121.8(2) . . ? C31 N11 Cr5 124.7(2) . 2_655 ? C27 N11 Cr5 116.3(2) . 2_655 ? Cr1 N11 Cr5 5.79(8) . 2_655 ? N1 C1 C2 123.6(3) . . ? C1 C2 C3 117.8(3) . . ? C4 C3 C2 119.9(3) . . ? C3 C4 C5 120.2(3) . . ? N1 C5 N2 114.9(2) . . ? N1 C5 C4 119.5(3) . . ? N2 C5 C4 125.5(3) . . ? N3 C6 N2 113.8(2) . . ? N3 C6 C7 120.2(3) . . ? N2 C6 C7 125.9(3) . . ? C8 C7 C6 118.7(3) . . ? C7 C8 C7 121.3(4) 2_655 . ? N4 C9 C10 124.2(3) . . ? C9 C10 C11 118.0(3) . . ? C12 C11 C10 119.4(3) . . ? C11 C12 C13 120.4(3) . . ? N4 C13 N5 114.5(2) . . ? N4 C13 C12 120.1(3) . . ? N5 C13 C12 125.2(3) . . ? N6 C14 N5 114.0(2) . . ? N6 C14 C15 120.1(3) . . ? N5 C14 C15 125.7(3) . . ? C16 C15 C14 119.1(3) . . ? C15 C16 C15 120.6(4) . 2_655 ? N7 C17 C18 124.4(3) . . ? C17 C18 C19 117.5(3) . . ? C20 C19 C18 119.6(3) . . ? C19 C20 C21 120.6(3) . . ? N7 C21 N8 114.2(2) . . ? N7 C21 C20 119.7(3) . . ? N8 C21 C20 125.9(3) . . ? N9 C22 N8 113.3(2) . . ? N9 C22 C23 119.4(3) . . ? N8 C22 C23 127.2(3) . . ? C24 C23 C22 119.4(3) . . ? C25 C24 C23 120.9(3) 2_655 . ? C24 C25 C26 118.5(3) 2_655 . ? N9 C26 N10 114.4(2) 2_655 . ? N9 C26 C25 120.6(3) 2_655 . ? N10 C26 C25 124.9(3) . . ? N11 C27 N10 115.0(2) . . ? N11 C27 C28 120.6(3) . . ? N10 C27 C28 124.1(3) . . ? C29 C28 C27 119.5(3) . . ? C28 C29 C30 119.8(3) . . ? C31 C30 C29 118.1(3) . . ? N11 C31 C30 123.8(3) . . ? Cl2 C32 Cl4 111.1(2) . . ? Cl2 C32 Cl3 111.0(2) . . ? Cl4 C32 Cl3 109.8(2) . . ? Cl7 C33 Cl5 112.6(2) . . ? Cl7 C33 Cl6 111.3(2) . . ? Cl5 C33 Cl6 110.2(2) . . ? C35 O1 C36 113.5(3) . . ? O1 C35 C34 109.6(4) . . ? O1 C36 C37 109.1(4) . . ? _refine_diff_density_max 1.204 _refine_diff_density_min -0.937 _refine_diff_density_rms 0.079 #=End of Data for Compound Cr5(tpda)4Cl2.2Et2O.4CHCl3===================== #========================================================================= #=Start of Data for Compound Cr5(tpda)4Cl2.Et2O=========================== data_MEt2O _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural 'Cr5(tpda)4Cl2.Et2O' _chemical_formula_analytical ? _chemical_formula_sum 'C64 H54 Cl2 Cr5 N20 O' _chemical_formula_weight 1450.17 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cr' 'Cr' 0.3209 0.6236 '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' _symmetry_cell_setting 'tetragonal' _symmetry_space_group_name_H-M 'I4/m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' _cell_length_a 10.7234(7) _cell_length_b 10.7234(7) _cell_length_c 26.663(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3066.0(5) _cell_formula_units_Z 2 _cell_measurement_temperature 213(2) _cell_measurement_reflns_used 250 _cell_measurement_theta_min 6.80 _cell_measurement_theta_max 20.8 _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.571 _exptl_crystal_density_method ? _exptl_crystal_F_000 1480 _exptl_absorpt_coefficient_mu 1.008 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; The molecule and the ether solvate are disordered. ; _diffrn_ambient_temperature 213(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 'Nonius FAST area detector' _diffrn_measurement_method 'Ellipsoid-mask fitting' _diffrn_standards_number 'None (area detector data)' _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 9543 _diffrn_reflns_av_R_equivalents 0.0509 _diffrn_reflns_av_sigmaI/netI 0.0278 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 2.98 _diffrn_reflns_theta_max 28.32 _reflns_number_total 1892 _reflns_number_observed 1551 _reflns_observed_criterion >2sigma(I) _computing_data_collection MADNES _computing_cell_refinement MADNES _computing_data_reduction PROCOR _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'XP (Siemens, 1990)' _computing_publication_material 'SHELXL-93 (Sheldrick, 1993)' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 7 with very negative F^2^ or flagged by the user for potential systematic errors. 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 w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+14.5428P] 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 nonref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1885 _refine_ls_number_parameters 152 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0737 _refine_ls_R_factor_obs 0.0602 _refine_ls_wR_factor_all 0.1640 _refine_ls_wR_factor_obs 0.1441 _refine_ls_goodness_of_fit_all 0.998 _refine_ls_goodness_of_fit_obs 1.010 _refine_ls_restrained_S_all 1.035 _refine_ls_restrained_S_obs 1.012 _refine_ls_shift/esd_max -0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Cr1 Cr -0.5000 -0.5000 -0.67918(8) 0.0253(5) Uani 0.50 d SP 1 Cr2 Cr -0.5000 -0.5000 -0.57939(8) 0.0214(3) Uiso 0.50 d SP 1 Cr3 Cr -0.5000 -0.5000 -0.50957(6) 0.0188(6) Uani 0.50 d SP 1 Cr4 Cr -0.5000 -0.5000 -0.41040(8) 0.0214(3) Uiso 0.50 d SP 1 Cr5 Cr -0.5000 -0.5000 -0.33797(9) 0.0253(5) Uani 0.50 d SP 1 Cl1 Cl -0.5000 -0.5000 -0.7732(3) 0.0405(14) Uani 0.50 d SP 1 Cl2 Cl -0.5000 -0.5000 -0.2399(3) 0.0405(14) Uani 0.50 d SP 1 N1 N -0.5616(5) -0.3150(5) -0.6700(2) 0.0256(7) Uani 0.50 d P 1 N2 N -0.4935(5) -0.3123(4) -0.58766(15) 0.0271(8) Uani 0.50 d P 1 C1 C -0.6237(8) -0.2618(8) -0.7069(5) 0.0420(13) Uani 0.50 d P 1 H1A H -0.6289(8) -0.3044(8) -0.7376(5) 0.050 Uiso 0.50 calc PR 1 C2 C -0.6804(8) -0.1494(7) -0.7032(4) 0.0485(14) Uani 0.50 d P 1 H2A H -0.7280(8) -0.1188(7) -0.7301(4) 0.058 Uiso 0.50 calc PR 1 C3 C -0.6686(7) -0.0809(7) -0.6606(3) 0.0435(13) Uani 0.50 d P 1 H3A H -0.7006(7) 0.0005(7) -0.6585(3) 0.052 Uiso 0.50 calc PR 1 C4 C -0.6097(7) -0.1332(7) -0.6215(2) 0.0417(10) Uani 0.50 d P 1 H4A H -0.6072(7) -0.0909(7) -0.5906(2) 0.050 Uiso 0.50 calc PR 1 C5 C -0.5514(5) -0.2506(5) -0.6259(2) 0.0285(8) Uani 0.50 d P 1 N3 N -0.4338(3) -0.3213(3) -0.5000 0.0287(7) Uani 1 d S 1 C6 C -0.4438(6) -0.2501(5) -0.5470(2) 0.0245(8) Uani 0.50 d P 1 C7 C -0.3963(7) -0.1290(7) -0.5473(2) 0.0341(12) Uani 0.50 d P 1 H7A H -0.3936(7) -0.0816(7) -0.5770(2) 0.041 Uiso 0.50 calc PR 1 C8 C -0.3511(5) -0.0793(4) -0.5000 0.0442(11) Uani 1 d S 1 H8A H -0.2922(5) -0.0144(4) -0.5000 0.053 Uiso 1 calc SR 1 N1' N -0.3790(4) -0.3569(4) -0.42208(15) 0.0256(7) Uani 0.50 d P 2 N2' N -0.3302(6) -0.4015(5) -0.3404(2) 0.0271(8) Uani 0.50 d P 2 C1' C -0.2475(9) -0.4067(8) -0.2996(5) 0.0420(13) Uani 0.50 d P 2 H1'A H -0.2749(9) -0.4461(8) -0.2701(5) 0.050 Uiso 0.50 calc PR 2 C2' C -0.1299(8) -0.3581(7) -0.3000(5) 0.0485(14) Uani 0.50 d P 2 H2'A H -0.0725(8) -0.3696(7) -0.2738(5) 0.058 Uiso 0.50 calc PR 2 C3' C -0.1017(7) -0.2861(7) -0.3457(3) 0.0435(13) Uani 0.50 d P 2 H3'A H -0.0307(7) -0.2348(7) -0.3461(3) 0.052 Uiso 0.50 calc PR 2 C4' C -0.1749(7) -0.2914(6) -0.3871(2) 0.0417(10) Uani 0.50 d P 2 H4'A H -0.1464(7) -0.2588(6) -0.4178(2) 0.050 Uiso 0.50 calc PR 2 C5' C -0.2946(5) -0.3466(5) -0.3838(2) 0.0285(8) Uani 0.50 d P 2 C6' C -0.3824(6) -0.2749(5) -0.4618(2) 0.0245(8) Uani 0.50 d P 2 C7' C -0.3419(7) -0.1500(7) -0.4598(2) 0.0341(12) Uani 0.50 d P 2 O1S O -0.5548(33) -0.4971(49) -1.0000 0.056(10) Uiso 0.13 d SPD . C1S C -0.4796(65) -0.4979(103) -0.9569(11) 0.143(17) Uiso 0.19 d PD . C2S C -0.5346(47) -0.5434(42) -0.9135(9) 0.083(9) Uiso 0.19 d PD 1 O1SA O -0.5000 -0.5000 -1.0210(28) 0.138(22) Uiso 0.25 d SP 2 C2SA C -0.5662(46) -0.5885(45) -0.9323(19) 0.087(12) Uiso 0.13 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 Cr1 0.0273(4) 0.0273(4) 0.021(2) 0.000 0.000 0.000 Cr3 0.0181(4) 0.0181(4) 0.020(2) 0.000 0.000 0.000 Cr5 0.0273(4) 0.0273(4) 0.021(2) 0.000 0.000 0.000 Cl1 0.0477(6) 0.0477(6) 0.026(4) 0.000 0.000 0.000 Cl2 0.0477(6) 0.0477(6) 0.026(4) 0.000 0.000 0.000 N1 0.031(2) 0.027(2) 0.0191(15) 0.0011(12) -0.0019(12) 0.0005(14) N2 0.036(2) 0.025(2) 0.020(2) 0.0038(12) -0.0050(13) 0.0013(14) C1 0.049(3) 0.040(3) 0.037(3) 0.004(3) -0.008(2) 0.004(2) C2 0.051(3) 0.038(3) 0.057(3) 0.007(4) -0.017(3) 0.010(2) C3 0.046(3) 0.031(2) 0.053(3) -0.001(3) -0.017(2) 0.008(2) C4 0.049(3) 0.046(3) 0.031(2) -0.004(2) -0.004(2) 0.004(2) C5 0.032(2) 0.031(2) 0.022(2) -0.0008(14) -0.0007(14) 0.003(2) N3 0.026(2) 0.0226(15) 0.038(2) 0.000 0.000 -0.0014(12) C6 0.027(2) 0.025(2) 0.022(2) 0.0022(13) 0.0011(12) -0.002(2) C7 0.042(4) 0.028(2) 0.033(2) 0.002(2) -0.003(2) -0.008(3) C8 0.058(3) 0.027(2) 0.048(2) 0.000 0.000 -0.012(2) N1' 0.031(2) 0.027(2) 0.0191(15) 0.0011(12) -0.0019(12) 0.0005(14) N2' 0.036(2) 0.025(2) 0.020(2) 0.0038(12) -0.0050(13) 0.0013(14) C1' 0.049(3) 0.040(3) 0.037(3) 0.004(3) -0.008(2) 0.004(2) C2' 0.051(3) 0.038(3) 0.057(3) 0.007(4) -0.017(3) 0.010(2) C3' 0.046(3) 0.031(2) 0.053(3) -0.001(3) -0.017(2) 0.008(2) C4' 0.049(3) 0.046(3) 0.031(2) -0.004(2) -0.004(2) 0.004(2) C5' 0.032(2) 0.031(2) 0.022(2) -0.0008(14) -0.0007(14) 0.003(2) C6' 0.027(2) 0.025(2) 0.022(2) 0.0022(13) 0.0011(12) -0.002(2) C7' 0.042(4) 0.028(2) 0.033(2) 0.002(2) -0.003(2) -0.008(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 Cr1 Cr2 2.661(3) . y Cr2 Cr3 1.862(3) . y Cr3 Cr4 2.644(3) . y Cr4 Cr5 1.931(3) . y Cr1 Cl1 2.506(9) . y Cr5 Cl2 2.614(9) . y Cr1 Cr5 0.457(4) 9_444 ? Cr1 N1 2.105(5) 3_455 ? Cr1 N1 2.105(5) . ? Cr1 N1 2.105(5) 4_545 ? Cr1 N1 2.105(5) 2_445 ? Cr1 Cl2 2.157(8) 9_444 ? Cr1 Cr4 2.389(3) 9_444 ? Cr2 Cr4 0.272(4) 9_444 ? Cr2 N2 2.026(5) 3_455 ? Cr2 N2 2.026(5) 2_445 ? Cr2 N2 2.026(5) . ? Cr2 N2 2.026(5) 4_545 ? Cr2 Cr5 2.204(3) 9_444 ? Cr2 Cr3 2.372(2) 9_444 ? Cr3 Cr3 0.510(3) 9_444 ? Cr3 N3 2.060(3) 3_455 ? Cr3 N3 2.060(3) . ? Cr3 N3 2.060(3) 9_444 ? Cr3 N3 2.060(3) 11_544 ? Cr3 Cr4 2.134(2) 9_444 ? Cr3 Cr2 2.372(2) 9_444 ? Cr4 Cr2 0.272(4) 9_444 ? Cr4 N2 2.015(5) 12_454 ? Cr4 N2 2.015(5) 9_444 ? Cr4 N2 2.015(5) 10_554 ? Cr4 N2 2.015(5) 11_544 ? Cr4 Cr3 2.134(2) 9_444 ? Cr4 Cr1 2.389(3) 9_444 ? Cr5 Cr1 0.457(4) 9_444 ? Cr5 N1 2.102(5) 10_554 ? Cr5 N1 2.102(5) 12_454 ? Cr5 N1 2.102(5) 11_544 ? Cr5 N1 2.102(5) 9_444 ? Cr5 Cr2 2.204(3) 9_444 ? Cl1 Cl2 0.35(2) 9_444 ? Cl2 Cr1 2.156(8) 9_444 ? N1 C1 1.318(12) . ? N1 C5 1.369(7) . ? N1 Cr5 2.102(5) 9_444 ? N2 C5 1.364(7) . ? N2 C6 1.379(7) . ? N2 Cr4 2.015(5) 9_444 ? C1 C2 1.353(12) . ? C2 C3 1.359(14) . ? C3 C4 1.341(10) . ? C4 C5 1.410(9) . ? N3 C6 1.471(5) 10_554 ? N3 C6 1.471(5) . ? N3 Cr3 2.060(3) 9_444 ? C6 C7 1.395(9) . ? C7 C8 1.453(7) . ? C8 C7 1.453(7) 10_554 ? N1' C5' 1.369(7) . ? N1' C6' 1.377(6) . ? N2' C5' 1.353(7) . ? N2' C1' 1.404(13) . ? C1' C2' 1.364(13) . ? C2' C3' 1.472(15) . ? C3' C4' 1.357(10) . ? C4' C5' 1.416(9) . ? C6' C7' 1.408(9) . ? C6' C6' 2.038(10) 10_554 ? O1S O1SA 0.81(4) 9_443 ? O1S O1SA 0.81(4) . ? O1S O1S 0.83(5) 11_543 ? O1S O1S 0.83(5) 3_455 ? O1S O1S 1.18(7) 9_443 ? O1S C1S 1.21(5) 2_445 ? O1S C1S 1.21(5) 9_443 ? O1S C1S 1.29(4) 3_455 ? O1S C1S 1.29(4) 12_453 ? O1S C1S 1.32(7) 4_545 ? O1S C1S 1.32(7) 11_543 ? O1S C1S 1.40(3) . ? C1S C1S 0.31(8) 4_545 ? C1S C1S 0.31(9) 3_455 ? C1S C1S 0.44(12) 2_445 ? C1S O1SA 0.63(7) 9_443 ? C1S O1S 1.21(5) 9_443 ? C1S C2SA 1.23(8) 3_455 ? C1S C2SA 1.24(10) 2_445 ? C1S C2S 1.25(4) 3_455 ? C1S C2S 1.25(5) 2_445 ? C1S O1S 1.29(4) 11_543 ? C1S O1S 1.32(7) 3_455 ? C1S C2S 1.39(3) . ? C2S C2S 0.84(4) 4_545 ? C2S C2S 0.84(4) 3_455 ? C2S C2S 1.19(5) 2_445 ? C2S C1S 1.25(4) 4_545 ? C2S C1S 1.25(5) 2_445 ? C2S C1S 1.39(7) 3_455 ? O1SA C1S 0.63(7) 9_443 ? O1SA C1S 0.63(7) 12_453 ? O1SA C1S 0.63(7) 11_543 ? O1SA C1S 0.63(7) 10_553 ? O1SA O1S 0.81(4) 11_543 ? O1SA O1S 0.81(4) 3_455 ? O1SA O1S 0.81(4) 9_443 ? O1SA O1SA 1.12(15) 9_443 ? O1SA C2SA 1.72(6) 11_543 ? O1SA C2SA 1.72(6) 10_553 ? O1SA C2SA 1.72(6) 9_443 ? C2SA C1S 1.23(8) 4_545 ? C2SA C1S 1.24(10) 2_445 ? C2SA C1S 1.51(12) 3_455 ? C2SA C2SA 1.68(6) 4_545 ? C2SA C2SA 1.68(6) 3_455 ? C2SA O1SA 1.72(7) 9_443 ? 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 Cr5 Cr1 N1 83.33(15) 9_444 3_455 ? Cr5 Cr1 N1 83.33(15) 9_444 . ? N1 Cr1 N1 89.23(3) 3_455 . ? Cr5 Cr1 N1 83.32(15) 9_444 4_545 ? N1 Cr1 N1 166.7(3) 3_455 4_545 ? N1 Cr1 N1 89.23(3) . 4_545 ? Cr5 Cr1 N1 83.32(15) 9_444 2_445 ? N1 Cr1 N1 89.23(3) 3_455 2_445 ? N1 Cr1 N1 166.7(3) . 2_445 ? N1 Cr1 N1 89.23(3) 4_545 2_445 ? Cr5 Cr1 Cl2 180.0 9_444 9_444 ? N1 Cr1 Cl2 96.67(15) 3_455 9_444 ? N1 Cr1 Cl2 96.67(15) . 9_444 ? N1 Cr1 Cl2 96.67(15) 4_545 9_444 ? N1 Cr1 Cl2 96.67(15) 2_445 9_444 ? Cr5 Cr1 Cr4 0.0 9_444 9_444 ? N1 Cr1 Cr4 83.33(15) 3_455 9_444 ? N1 Cr1 Cr4 83.33(15) . 9_444 ? N1 Cr1 Cr4 83.33(15) 4_545 9_444 ? N1 Cr1 Cr4 83.33(15) 2_445 9_444 ? Cl2 Cr1 Cr4 180.0 9_444 9_444 ? Cr5 Cr1 Cl1 180.0 9_444 . ? N1 Cr1 Cl1 96.67(15) 3_455 . ? N1 Cr1 Cl1 96.67(15) . . ? N1 Cr1 Cl1 96.67(15) 4_545 . ? N1 Cr1 Cl1 96.67(15) 2_445 . ? Cl2 Cr1 Cl1 0.0 9_444 . ? Cr4 Cr1 Cl1 180.0 9_444 . ? Cr5 Cr1 Cr2 0.0 9_444 . ? N1 Cr1 Cr2 83.33(15) 3_455 . ? N1 Cr1 Cr2 83.33(15) . . ? N1 Cr1 Cr2 83.33(15) 4_545 . ? N1 Cr1 Cr2 83.33(15) 2_445 . ? Cl2 Cr1 Cr2 180.0 9_444 . ? Cr4 Cr1 Cr2 0.0 9_444 . ? Cl1 Cr1 Cr2 180.0 . . ? Cr4 Cr2 Cr3 180.0 9_444 . ? Cr4 Cr2 N2 83.75(13) 9_444 3_455 ? Cr3 Cr2 N2 96.25(13) . 3_455 ? Cr4 Cr2 N2 83.75(13) 9_444 2_445 ? Cr3 Cr2 N2 96.25(13) . 2_445 ? N2 Cr2 N2 89.32(3) 3_455 2_445 ? Cr4 Cr2 N2 83.75(13) 9_444 . ? Cr3 Cr2 N2 96.25(13) . . ? N2 Cr2 N2 89.32(3) 3_455 . ? N2 Cr2 N2 167.5(3) 2_445 . ? Cr4 Cr2 N2 83.74(13) 9_444 4_545 ? Cr3 Cr2 N2 96.25(13) . 4_545 ? N2 Cr2 N2 167.5(3) 3_455 4_545 ? N2 Cr2 N2 89.32(3) 2_445 4_545 ? N2 Cr2 N2 89.32(3) . 4_545 ? Cr4 Cr2 Cr5 0.0 9_444 9_444 ? Cr3 Cr2 Cr5 180.0 . 9_444 ? N2 Cr2 Cr5 83.75(13) 3_455 9_444 ? N2 Cr2 Cr5 83.75(13) 2_445 9_444 ? N2 Cr2 Cr5 83.75(13) . 9_444 ? N2 Cr2 Cr5 83.75(13) 4_545 9_444 ? Cr4 Cr2 Cr3 180.0 9_444 9_444 ? Cr3 Cr2 Cr3 0.0 . 9_444 ? N2 Cr2 Cr3 96.25(13) 3_455 9_444 ? N2 Cr2 Cr3 96.25(13) 2_445 9_444 ? N2 Cr2 Cr3 96.25(13) . 9_444 ? N2 Cr2 Cr3 96.25(13) 4_545 9_444 ? Cr5 Cr2 Cr3 180.0 9_444 9_444 ? Cr4 Cr2 Cr1 0.0 9_444 . ? Cr3 Cr2 Cr1 180.0 . . ? N2 Cr2 Cr1 83.75(13) 3_455 . ? N2 Cr2 Cr1 83.75(13) 2_445 . ? N2 Cr2 Cr1 83.75(13) . . ? N2 Cr2 Cr1 83.75(13) 4_545 . ? Cr5 Cr2 Cr1 0.0 9_444 . ? Cr3 Cr2 Cr1 180.0 9_444 . ? Cr3 Cr3 Cr2 180.0 9_444 . ? Cr3 Cr3 N3 82.89(4) 9_444 3_455 ? Cr2 Cr3 N3 97.11(4) . 3_455 ? Cr3 Cr3 N3 82.89(4) 9_444 . ? Cr2 Cr3 N3 97.11(4) . . ? N3 Cr3 N3 89.121(11) 3_455 . ? Cr3 Cr3 N3 82.89(5) 9_444 9_444 ? Cr2 Cr3 N3 97.11(4) . 9_444 ? N3 Cr3 N3 89.122(11) 3_455 9_444 ? N3 Cr3 N3 165.77(9) . 9_444 ? Cr3 Cr3 N3 82.88(4) 9_444 11_544 ? Cr2 Cr3 N3 97.11(4) . 11_544 ? N3 Cr3 N3 165.77(9) 3_455 11_544 ? N3 Cr3 N3 89.122(11) . 11_544 ? N3 Cr3 N3 89.120(11) 9_444 11_544 ? Cr3 Cr3 Cr4 180.0 9_444 9_444 ? Cr2 Cr3 Cr4 0.0 . 9_444 ? N3 Cr3 Cr4 97.11(4) 3_455 9_444 ? N3 Cr3 Cr4 97.11(4) . 9_444 ? N3 Cr3 Cr4 97.11(4) 9_444 9_444 ? N3 Cr3 Cr4 97.11(4) 11_544 9_444 ? Cr3 Cr3 Cr2 0.0 9_444 9_444 ? Cr2 Cr3 Cr2 180.0 . 9_444 ? N3 Cr3 Cr2 82.89(4) 3_455 9_444 ? N3 Cr3 Cr2 82.89(4) . 9_444 ? N3 Cr3 Cr2 82.89(4) 9_444 9_444 ? N3 Cr3 Cr2 82.89(4) 11_544 9_444 ? Cr4 Cr3 Cr2 180.0 9_444 9_444 ? Cr3 Cr3 Cr4 0.0 9_444 . ? Cr2 Cr3 Cr4 180.0 . . ? N3 Cr3 Cr4 82.89(4) 3_455 . ? N3 Cr3 Cr4 82.89(4) . . ? N3 Cr3 Cr4 82.89(4) 9_444 . ? N3 Cr3 Cr4 82.89(4) 11_544 . ? Cr4 Cr3 Cr4 180.0 9_444 . ? Cr2 Cr3 Cr4 0.0 9_444 . ? Cr2 Cr4 Cr5 180.0 9_444 . ? Cr2 Cr4 N2 88.54(13) 9_444 12_454 ? Cr5 Cr4 N2 91.47(13) . 12_454 ? Cr2 Cr4 N2 88.53(13) 9_444 9_444 ? Cr5 Cr4 N2 91.47(13) . 9_444 ? N2 Cr4 N2 89.963(6) 12_454 9_444 ? Cr2 Cr4 N2 88.53(13) 9_444 10_554 ? Cr5 Cr4 N2 91.47(13) . 10_554 ? N2 Cr4 N2 89.963(7) 12_454 10_554 ? N2 Cr4 N2 177.1(3) 9_444 10_554 ? Cr2 Cr4 N2 88.52(13) 9_444 11_544 ? Cr5 Cr4 N2 91.47(13) . 11_544 ? N2 Cr4 N2 177.1(3) 12_454 11_544 ? N2 Cr4 N2 89.961(7) 9_444 11_544 ? N2 Cr4 N2 89.962(7) 10_554 11_544 ? Cr2 Cr4 Cr3 0.0 9_444 9_444 ? Cr5 Cr4 Cr3 180.0 . 9_444 ? N2 Cr4 Cr3 88.53(13) 12_454 9_444 ? N2 Cr4 Cr3 88.53(13) 9_444 9_444 ? N2 Cr4 Cr3 88.53(13) 10_554 9_444 ? N2 Cr4 Cr3 88.53(13) 11_544 9_444 ? Cr2 Cr4 Cr1 180.0 9_444 9_444 ? Cr5 Cr4 Cr1 0.0 . 9_444 ? N2 Cr4 Cr1 91.47(13) 12_454 9_444 ? N2 Cr4 Cr1 91.47(13) 9_444 9_444 ? N2 Cr4 Cr1 91.47(13) 10_554 9_444 ? N2 Cr4 Cr1 91.47(13) 11_544 9_444 ? Cr3 Cr4 Cr1 180.0 9_444 9_444 ? Cr2 Cr4 Cr3 0.0 9_444 . ? Cr5 Cr4 Cr3 180.0 . . ? N2 Cr4 Cr3 88.53(13) 12_454 . ? N2 Cr4 Cr3 88.53(13) 9_444 . ? N2 Cr4 Cr3 88.53(13) 10_554 . ? N2 Cr4 Cr3 88.53(13) 11_544 . ? Cr3 Cr4 Cr3 0.0 9_444 . ? Cr1 Cr4 Cr3 180.0 9_444 . ? Cr1 Cr5 Cr4 180.0 9_444 . ? Cr1 Cr5 N1 84.20(15) 9_444 10_554 ? Cr4 Cr5 N1 95.80(15) . 10_554 ? Cr1 Cr5 N1 84.20(15) 9_444 12_454 ? Cr4 Cr5 N1 95.80(15) . 12_454 ? N1 Cr5 N1 89.42(3) 10_554 12_454 ? Cr1 Cr5 N1 84.20(15) 9_444 11_544 ? Cr4 Cr5 N1 95.80(15) . 11_544 ? N1 Cr5 N1 89.41(3) 10_554 11_544 ? N1 Cr5 N1 168.4(3) 12_454 11_544 ? Cr1 Cr5 N1 84.20(15) 9_444 9_444 ? Cr4 Cr5 N1 95.80(15) . 9_444 ? N1 Cr5 N1 168.4(3) 10_554 9_444 ? N1 Cr5 N1 89.41(3) 12_454 9_444 ? N1 Cr5 N1 89.41(3) 11_544 9_444 ? Cr1 Cr5 Cr2 180.0 9_444 9_444 ? Cr4 Cr5 Cr2 0.0 . 9_444 ? N1 Cr5 Cr2 95.80(15) 10_554 9_444 ? N1 Cr5 Cr2 95.80(15) 12_454 9_444 ? N1 Cr5 Cr2 95.80(15) 11_544 9_444 ? N1 Cr5 Cr2 95.80(15) 9_444 9_444 ? Cr1 Cr5 Cl2 0.0 9_444 . ? Cr4 Cr5 Cl2 180.0 . . ? N1 Cr5 Cl2 84.20(15) 10_554 . ? N1 Cr5 Cl2 84.20(15) 12_454 . ? N1 Cr5 Cl2 84.20(15) 11_544 . ? N1 Cr5 Cl2 84.20(15) 9_444 . ? Cr2 Cr5 Cl2 180.0 9_444 . ? Cl2 Cl1 Cr1 0.0 9_444 . ? Cr1 Cl2 Cr5 0.0 9_444 . ? C1 N1 C5 117.6(7) . . ? C1 N1 Cr5 130.0(5) . 9_444 ? C5 N1 Cr5 111.4(4) . 9_444 ? C1 N1 Cr1 118.7(5) . . ? C5 N1 Cr1 123.4(4) . . ? Cr5 N1 Cr1 12.47(10) 9_444 . ? C5 N2 C6 121.9(5) . . ? C5 N2 Cr4 116.7(4) . 9_444 ? C6 N2 Cr4 121.1(3) . 9_444 ? C5 N2 Cr2 123.2(4) . . ? C6 N2 Cr2 114.1(3) . . ? Cr4 N2 Cr2 7.72(10) 9_444 . ? N1 C1 C2 123.9(11) . . ? C1 C2 C3 120.0(9) . . ? C4 C3 C2 117.8(7) . . ? C3 C4 C5 121.2(6) . . ? N2 C5 N1 115.7(5) . . ? N2 C5 C4 124.9(5) . . ? N1 C5 C4 119.1(5) . . ? C6 N3 C6 116.8(5) 10_554 . ? C6 N3 Cr3 110.6(2) 10_554 9_444 ? C6 N3 Cr3 124.2(2) . 9_444 ? C6 N3 Cr3 124.3(2) 10_554 . ? C6 N3 Cr3 110.6(2) . . ? Cr3 N3 Cr3 14.23(9) 9_444 . ? N2 C6 C7 125.9(5) . . ? N2 C6 N3 116.6(4) . . ? C7 C6 N3 117.5(5) . . ? C6 C7 C8 117.2(5) . . ? C7 C8 C7 120.6(6) . 10_554 ? C5' N1' C6' 122.6(5) . . ? C5' N2' C1' 120.0(7) . . ? C2' C1' N2' 124.2(11) . . ? C1' C2' C3' 113.4(9) . . ? C4' C3' C2' 122.1(7) . . ? C3' C4' C5' 119.4(7) . . ? N2' C5' N1' 114.6(5) . . ? N2' C5' C4' 119.4(5) . . ? N1' C5' C4' 125.9(5) . . ? N1' C6' C7' 124.8(5) . . ? N1' C6' C6' 140.2(3) . 10_554 ? C7' C6' C6' 92.1(3) . 10_554 ? O1SA O1S O1SA 87.1(100) 9_443 . ? O1SA O1S O1S 59.2(29) 9_443 11_543 ? O1SA O1S O1S 59.2(28) . 11_543 ? O1SA O1S O1S 59.2(29) 9_443 3_455 ? O1SA O1S O1S 59.2(29) . 3_455 ? O1S O1S O1S 89.99(7) 11_543 3_455 ? O1SA O1S O1S 43.5(50) 9_443 9_443 ? O1SA O1S O1S 43.5(50) . 9_443 ? O1S O1S O1S 45.00(3) 11_543 9_443 ? O1S O1S O1S 45.00(8) 3_455 9_443 ? O1SA O1S C1S 28.6(45) 9_443 2_445 ? O1SA O1S C1S 115.6(80) . 2_445 ? O1S O1S C1S 78.6(26) 11_543 2_445 ? O1S O1S C1S 76.3(61) 3_455 2_445 ? O1S O1S C1S 72.1(41) 9_443 2_445 ? O1SA O1S C1S 115.6(80) 9_443 9_443 ? O1SA O1S C1S 28.5(45) . 9_443 ? O1S O1S C1S 78.6(26) 11_543 9_443 ? O1S O1S C1S 76.2(61) 3_455 9_443 ? O1S O1S C1S 72.1(41) 9_443 9_443 ? C1S O1S C1S 144.0(88) 2_445 9_443 ? O1SA O1S C1S 22.7(53) 9_443 3_455 ? O1SA O1S C1S 107.5(68) . 3_455 ? O1S O1S C1S 65.0(48) 11_543 3_455 ? O1S O1S C1S 79.3(22) 3_455 3_455 ? O1S O1S C1S 64.6(42) 9_443 3_455 ? C1S O1S C1S 13.7(34) 2_445 3_455 ? C1S O1S C1S 135.8(46) 9_443 3_455 ? O1SA O1S C1S 107.5(68) 9_443 12_453 ? O1SA O1S C1S 22.7(53) . 12_453 ? O1S O1S C1S 65.0(48) 11_543 12_453 ? O1S O1S C1S 79.3(22) 3_455 12_453 ? O1S O1S C1S 64.6(42) 9_443 12_453 ? C1S O1S C1S 135.8(46) 2_445 12_453 ? C1S O1S C1S 13.7(34) 9_443 12_453 ? C1S O1S C1S 125.1(97) 3_455 12_453 ? O1SA O1S C1S 20.2(54) 9_443 4_545 ? O1SA O1S C1S 104.9(79) . 4_545 ? O1S O1S C1S 77.5(53) 11_543 4_545 ? O1S O1S C1S 63.4(18) 3_455 4_545 ? O1S O1S C1S 61.9(47) 9_443 4_545 ? C1S O1S C1S 13.1(47) 2_445 4_545 ? C1S O1S C1S 132.5(84) 9_443 4_545 ? C1S O1S C1S 19.3(57) 3_455 4_545 ? C1S O1S C1S 126.5(31) 12_453 4_545 ? O1SA O1S C1S 104.8(79) 9_443 11_543 ? O1SA O1S C1S 20.2(54) . 11_543 ? O1S O1S C1S 77.5(53) 11_543 11_543 ? O1S O1S C1S 63.4(18) 3_455 11_543 ? O1S O1S C1S 61.9(47) 9_443 11_543 ? C1S O1S C1S 132.5(84) 2_445 11_543 ? C1S O1S C1S 13.1(47) 9_443 11_543 ? C1S O1S C1S 126.5(31) 3_455 11_543 ? C1S O1S C1S 19.3(57) 12_453 11_543 ? C1S O1S C1S 120.3(69) 4_545 11_543 ? O1SA O1S C1S 11.5(57) 9_443 . ? O1SA O1S C1S 98.5(60) . . ? O1S O1S C1S 65.0(25) 11_543 . ? O1S O1S C1S 67.1(49) 3_455 . ? O1S O1S C1S 54.9(28) 9_443 . ? C1S O1S C1S 17.4(48) 2_445 . ? C1S O1S C1S 127.0(32) 9_443 . ? C1S O1S C1S 12.4(38) 3_455 . ? C1S O1S C1S 118.4(62) 12_453 . ? C1S O1S C1S 12.6(31) 4_545 . ? C1S O1S C1S 116.3(33) 11_543 . ? C1S C1S C1S 90.01(13) 4_545 3_455 ? C1S C1S C1S 45.0(2) 4_545 2_445 ? C1S C1S C1S 45.0(3) 3_455 2_445 ? C1S C1S O1SA 75.7(44) 4_545 9_443 ? C1S C1S O1SA 75.7(44) 3_455 9_443 ? C1S C1S O1SA 69.5(64) 2_445 9_443 ? C1S C1S O1S 99.2(100) 4_545 9_443 ? C1S C1S O1S 105.4(100) 3_455 9_443 ? C1S C1S O1S 107.5(27) 2_445 9_443 ? O1SA C1S O1S 38.2(41) 9_443 9_443 ? C1S C1S C2SA 85.0(100) 4_545 3_455 ? C1S C1S C2SA 147.1(34) 3_455 3_455 ? C1S C1S C2SA 122.2(100) 2_445 3_455 ? O1SA C1S C2SA 133.5(100) 9_443 3_455 ? O1S C1S C2SA 107.5(99) 9_443 3_455 ? C1S C1S C2SA 146.2(100) 4_545 2_445 ? C1S C1S C2SA 80.5(100) 3_455 2_445 ? C1S C1S C2SA 118.1(100) 2_445 2_445 ? O1SA C1S C2SA 131.5(100) 9_443 2_445 ? O1S C1S C2SA 114.6(48) 9_443 2_445 ? C2SA C1S C2SA 85.7(33) 3_455 2_445 ? C1S C1S C2S 83.1(100) 4_545 3_455 ? C1S C1S C2S 110.7(24) 3_455 3_455 ? C1S C1S C2S 99.5(88) 2_445 3_455 ? O1S C1S C2S 143.9(100) 9_443 3_455 ? C1S C1S C2S 110.6(33) 4_545 2_445 ? C1S C1S C2S 82.6(100) 3_455 2_445 ? C1S C1S C2S 99.1(100) 2_445 2_445 ? O1S C1S C2S 149.3(47) 9_443 2_445 ? C2S C1S C2S 39.4(19) 3_455 2_445 ? C1S C1S O1S 104.3(100) 4_545 11_543 ? C1S C1S O1S 67.1(100) 3_455 11_543 ? C1S C1S O1S 84.3(100) 2_445 11_543 ? O1SA C1S O1S 30.0(50) 9_443 11_543 ? O1S C1S O1S 38.7(24) 9_443 11_543 ? C2SA C1S O1S 145.5(85) 3_455 11_543 ? C2SA C1S O1S 101.6(62) 2_445 11_543 ? C2S C1S O1S 172.0(77) 3_455 11_543 ? C2S C1S O1S 133.3(91) 2_445 11_543 ? C1S C1S O1S 61.5(67) 4_545 3_455 ? C1S C1S O1S 98.3(99) 3_455 3_455 ? C1S C1S O1S 76.4(100) 2_445 3_455 ? O1SA C1S O1S 26.6(63) 9_443 3_455 ? O1S C1S O1S 38.1(23) 9_443 3_455 ? C2SA C1S O1S 107.6(100) 3_455 3_455 ? C2SA C1S O1S 151.7(48) 2_445 3_455 ? C2S C1S O1S 134.2(98) 3_455 3_455 ? C2S C1S O1S 172.0(57) 2_445 3_455 ? O1S C1S O1S 53.5(31) 11_543 3_455 ? C1S C1S C2S 57.3(20) 4_545 . ? C1S C1S C2S 83.8(100) 3_455 . ? C1S C1S C2S 62.7(86) 2_445 . ? O1S C1S C2S 155.2(84) 9_443 . ? C2S C1S C2S 36.8(18) 3_455 . ? C2S C1S C2S 53.4(28) 2_445 . ? O1S C1S C2S 146.4(73) 11_543 . ? O1S C1S C2S 118.8(51) 3_455 . ? C2S C2S C2S 90.00(4) 4_545 3_455 ? C2S C2S C2S 45.00(7) 4_545 2_445 ? C2S C2S C2S 45.00(4) 3_455 2_445 ? C2S C2S C1S 80.7(28) 4_545 4_545 ? C2S C2S C1S 70.4(53) 3_455 4_545 ? C2S C2S C1S 69.4(54) 2_445 4_545 ? C2S C2S C1S 70.2(50) 4_545 2_445 ? C2S C2S C1S 80.7(33) 3_455 2_445 ? C2S C2S C1S 69.3(26) 2_445 2_445 ? C1S C2S C1S 14.3(40) 4_545 2_445 ? C2S C2S C1S 72.4(52) 4_545 . ? C2S C2S C1S 62.5(26) 3_455 . ? C2S C2S C1S 57.3(29) 2_445 . ? C1S C2S C1S 12.1(34) 4_545 . ? C1S C2S C1S 18.2(57) 2_445 . ? C2S C2S C1S 62.6(17) 4_545 3_455 ? C2S C2S C1S 72.3(41) 3_455 3_455 ? C2S C2S C1S 57.2(39) 2_445 3_455 ? C1S C2S C1S 18.2(42) 4_545 3_455 ? C1S C2S C1S 12.1(32) 2_445 3_455 ? C1S C2S C1S 12.8(33) . 3_455 ? C1S O1SA C1S 28.6(88) 9_443 12_453 ? C1S O1SA C1S 28.6(88) 9_443 11_543 ? C1S O1SA C1S 40.9(100) 12_453 11_543 ? C1S O1SA C1S 40.9(100) 9_443 10_553 ? C1S O1SA C1S 28.6(88) 12_453 10_553 ? C1S O1SA C1S 28.6(86) 11_543 10_553 ? C1S O1SA O1S 133.2(100) 9_443 11_543 ? C1S O1SA O1S 113.3(64) 12_453 11_543 ? C1S O1SA O1S 153.6(100) 11_543 11_543 ? C1S O1SA O1S 127.3(93) 10_553 11_543 ? C1S O1SA O1S 127.3(93) 9_443 3_455 ? C1S O1SA O1S 153.6(100) 12_453 3_455 ? C1S O1SA O1S 113.3(64) 11_543 3_455 ? C1S O1SA O1S 133.2(100) 10_553 3_455 ? O1S O1SA O1S 92.9(100) 11_543 3_455 ? C1S O1SA O1S 153.6(100) 9_443 9_443 ? C1S O1SA O1S 133.2(100) 12_453 9_443 ? C1S O1SA O1S 127.3(94) 11_543 9_443 ? C1S O1SA O1S 113.3(65) 10_553 9_443 ? O1S O1SA O1S 61.7(58) 11_543 9_443 ? O1S O1SA O1S 61.7(57) 3_455 9_443 ? C1S O1SA O1S 113.3(65) 9_443 . ? C1S O1SA O1S 127.3(93) 12_453 . ? C1S O1SA O1S 133.2(100) 11_543 . ? C1S O1SA O1S 153.6(100) 10_553 . ? O1S O1SA O1S 61.7(57) 11_543 . ? O1S O1SA O1S 61.7(58) 3_455 . ? O1S O1SA O1S 92.9(100) 9_443 . ? C1S O1SA O1SA 159.5(65) 9_443 9_443 ? C1S O1SA O1SA 159.5(63) 12_453 9_443 ? C1S O1SA O1SA 159.5(63) 11_543 9_443 ? C1S O1SA O1SA 159.5(63) 10_553 9_443 ? O1S O1SA O1SA 46.5(51) 11_543 9_443 ? O1S O1SA O1SA 46.5(51) 3_455 9_443 ? O1S O1SA O1SA 46.5(50) 9_443 9_443 ? O1S O1SA O1SA 46.5(51) . 9_443 ? C1S O1SA C2SA 31.1(100) 9_443 11_543 ? C1S O1SA C2SA 32.6(88) 12_453 11_543 ? C1S O1SA C2SA 59.0(52) 11_543 11_543 ? C1S O1SA C2SA 59.9(100) 10_553 11_543 ? O1S O1SA C2SA 102.8(39) 11_543 11_543 ? O1S O1SA C2SA 141.0(41) 3_455 11_543 ? O1S O1SA C2SA 156.1(42) 9_443 11_543 ? O1S O1SA C2SA 94.8(38) . 11_543 ? O1SA O1SA C2SA 136.4(26) 9_443 11_543 ? C1S O1SA C2SA 32.6(88) 9_443 10_553 ? C1S O1SA C2SA 59.9(100) 12_453 10_553 ? C1S O1SA C2SA 31.1(100) 11_543 10_553 ? C1S O1SA C2SA 59.0(52) 10_553 10_553 ? O1S O1SA C2SA 156.1(42) 11_543 10_553 ? O1S O1SA C2SA 94.8(37) 3_455 10_553 ? O1S O1SA C2SA 141.0(41) 9_443 10_553 ? O1S O1SA C2SA 102.8(38) . 10_553 ? O1SA O1SA C2SA 136.4(26) 9_443 10_553 ? C2SA O1SA C2SA 58.3(30) 11_543 10_553 ? C1S O1SA C2SA 59.0(52) 9_443 9_443 ? C1S O1SA C2SA 31.1(100) 12_453 9_443 ? C1S O1SA C2SA 59.9(100) 11_543 9_443 ? C1S O1SA C2SA 32.6(89) 10_553 9_443 ? O1S O1SA C2SA 94.8(37) 11_543 9_443 ? O1S O1SA C2SA 156.1(42) 3_455 9_443 ? O1S O1SA C2SA 102.8(38) 9_443 9_443 ? O1S O1SA C2SA 141.0(41) . 9_443 ? O1SA O1SA C2SA 136.4(25) 9_443 9_443 ? C2SA O1SA C2SA 58.3(30) 11_543 9_443 ? C2SA O1SA C2SA 87.1(52) 10_553 9_443 ? C1S C2SA C1S 14.5(41) 4_545 2_445 ? C1S C2SA C1S 6.5(18) 4_545 . ? C1S C2SA C1S 15.0(78) 2_445 . ? C1S C2SA C1S 14.3(36) 4_545 3_455 ? C1S C2SA C1S 6.6(30) 2_445 3_455 ? C1S C2SA C1S 11.9(28) . 3_455 ? C1S C2SA C2SA 59.7(23) 4_545 4_545 ? C1S C2SA C2SA 46.8(45) 2_445 4_545 ? C1S C2SA C2SA 56.3(48) . 4_545 ? C1S C2SA C2SA 45.4(24) 3_455 4_545 ? C1S C2SA C2SA 47.4(41) 4_545 3_455 ? C1S C2SA C2SA 60.0(46) 2_445 3_455 ? C1S C2SA C2SA 45.0(34) . 3_455 ? C1S C2SA C2SA 55.8(30) 3_455 3_455 ? C2SA C2SA C2SA 90.00(2) 4_545 3_455 ? C1S C2SA O1SA 15.4(48) 4_545 9_443 ? C1S C2SA O1SA 15.9(29) 2_445 9_443 ? C1S C2SA O1SA 21.1(21) . 9_443 ? C1S C2SA O1SA 21.2(19) 3_455 9_443 ? C2SA C2SA O1SA 60.8(15) 4_545 9_443 ? C2SA C2SA O1SA 60.8(15) 3_455 9_443 ? _refine_diff_density_max 0.736 _refine_diff_density_min -0.308 _refine_diff_density_rms 0.088 #=END of Data for Compound Cr5(tpda)4Cl2.Et2O=========================== #=END of cif file=======================================================