# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_publication_text _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _publ_contact_author_name 'John F. Berry' _publ_contact_author_address ;Department of Chemistry University of Wisconsin-Madison 1101 University Ave Madison, WI 53706 USA ; _publ_contact_author_email berry@chem.wisc.edu _publ_contact_author_phone 608-262-7534 loop_ _publ_author_name _publ_author_address Y.Turov ;Department of Chemistry University of Wisconsin-Madison 1101 University Ave Madison, WI 53706 USA ; J.F.Berry ;Department of Chemistry University of Wisconsin-Madison 1101 University Ave Madison, WI 53706 USA ; _publ_section_title ; Title (type here to add) ; _publ_section_abstract ; (type here to add abstract) ; #======================================================== #Compound 2(100 K) #======================================================== data_compound2(100K) _database_code_depnum_ccdc_archive 'CCDC 864423' #TrackingRef '- combined CIF azides.txt' _audit_creation_method SHELXL-97 _chemical_name_common Cr2Mn(dpa)4(OTf)2(CH2Cl2)0.65 _chemical_melting_point ? _chemical_formula_moiety 'C40 H32 N12 Cr2 Mn, 2(S O3 C F3), 0.65(C H2 Cl2)' _chemical_formula_sum 'C42.65 H33.30 Cl1.30 Cr2 F6 Mn N12 O6 S2' _chemical_formula_weight 1193.06 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 '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 Cc 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' _cell_length_a 34.4980(8) _cell_length_b 17.8985(4) _cell_length_c 16.8592(4) _cell_angle_alpha 90.00 _cell_angle_beta 108.1440(10) _cell_angle_gamma 90.00 _cell_volume 9892.3(4) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9675 _cell_measurement_theta_min 2.5426 _cell_measurement_theta_max 25.3381 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.224 _exptl_crystal_size_mid 0.161 _exptl_crystal_size_min 0.126 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.602 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4818 _exptl_absorpt_coefficient_mu 0.920 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.8204 _exptl_absorpt_correction_T_max 0.8929 _exptl_absorpt_process_details ; SADABS (Bruker-AXS, 2007) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'micro-focus sealed tube' _diffrn_radiation_monochromator 'mirror optics' _diffrn_measurement_device_type 'Bruker SMART APEX2 area detector' _diffrn_measurement_method '0.60\% \w and 0.6\% \f scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 108760 _diffrn_reflns_av_R_equivalents 0.0317 _diffrn_reflns_av_sigmaI/netI 0.0251 _diffrn_reflns_limit_h_min -43 _diffrn_reflns_limit_h_max 43 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.67 _diffrn_reflns_theta_max 26.78 _reflns_number_total 19453 _reflns_number_gt 17589 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'SAINT Ver. 7.24A (Bruker-AXS, 2007)' _computing_data_collection 'APEX2 Ver. 2.1-4 (Bruker-AXS, 2009)' _computing_data_reduction 'SAINT Ver. 7.24A' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXTL, OLEX2 (Dolomanov et al., 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _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. Two sets of restraints were applied in the solution of this structure. The ISOR restraint was implemented because the thermal ellipsoid of C75 did not refine well. In addition, the SAME restraint was implented several times to allow the disordered triflate moieties to refine appropriately and uniformly. ; _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^)+(0.0588P)^2^+80.6260P] 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 undef _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.0(3) _refine_ls_number_reflns 19453 _refine_ls_number_parameters 1317 _refine_ls_number_restraints 53 _refine_ls_R_factor_all 0.0692 _refine_ls_R_factor_gt 0.0624 _refine_ls_wR_factor_ref 0.1673 _refine_ls_wR_factor_gt 0.1624 _refine_ls_goodness_of_fit_ref 1.093 _refine_ls_restrained_S_all 1.092 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.33583(7) 0.64924(14) 0.29354(15) 0.0233(5) Uiso 0.54 1 d P A 1 Mn1A Mn 0.34037(7) 0.93444(12) 0.31118(14) 0.0154(3) Uiso 0.46 1 d P A 2 Cr1 Cr 0.34014(6) 0.91056(11) 0.31187(12) 0.0154(3) Uiso 0.54 1 d P A 1 Cr1A Cr 0.33522(8) 0.67385(16) 0.29474(16) 0.0154(5) Uiso 0.46 1 d P A 2 Cr2 Cr 0.33796(7) 0.80262(14) 0.30320(15) 0.0170(6) Uiso 0.54 1 d P A 1 Cr2A Cr 0.33745(8) 0.78277(17) 0.30000(17) 0.0128(6) Uiso 0.46 1 d P A 2 S1 S 0.34143(6) 0.46264(9) 0.29917(12) 0.0275(4) Uani 1 1 d . A . S2 S 0.33648(6) 1.11744(11) 0.34520(13) 0.0341(4) Uani 1 1 d . A . F1 F 0.2957(2) 0.3461(3) 0.2887(7) 0.101(3) Uani 1 1 d . A . F2 F 0.26842(19) 0.4327(4) 0.2035(5) 0.078(2) Uani 1 1 d . A . F3 F 0.27424(19) 0.4483(3) 0.3348(5) 0.072(2) Uani 1 1 d . A . F4 F 0.3473(3) 1.1651(4) 0.2097(4) 0.079(2) Uani 1 1 d . A . F5 F 0.40361(17) 1.1526(3) 0.3147(5) 0.071(2) Uani 1 1 d . A . F6 F 0.3618(2) 1.2469(3) 0.3087(6) 0.089(2) Uani 1 1 d . A . O1 O 0.32961(17) 0.5407(3) 0.2837(4) 0.0351(13) Uani 1 1 d . . . O2 O 0.3628(2) 0.4464(3) 0.3830(3) 0.0426(14) Uani 1 1 d . . . O3 O 0.35692(19) 0.4301(4) 0.2380(4) 0.0449(15) Uani 1 1 d . . . O4 O 0.34403(16) 1.0446(3) 0.3193(3) 0.0357(13) Uani 1 1 d . . . O5 O 0.29517(17) 1.1433(4) 0.3107(5) 0.059(2) Uani 1 1 d . . . O6 O 0.3552(2) 1.1363(3) 0.4356(4) 0.0532(18) Uani 1 1 d . . . N1 N 0.35076(18) 0.6760(3) 0.1822(4) 0.0230(12) Uani 1 1 d . . . N2 N 0.37171(19) 0.7946(3) 0.2257(4) 0.0200(12) Uani 1 1 d . . . N3 N 0.39398(16) 0.9106(3) 0.2755(3) 0.0158(10) Uani 1 1 d . . . N4 N 0.39983(18) 0.6683(3) 0.3604(4) 0.0238(12) Uani 1 1 d . . . N5 N 0.38835(16) 0.7859(3) 0.4021(4) 0.0182(11) Uani 1 1 d . . . N6 N 0.37398(15) 0.9040(3) 0.4389(4) 0.0178(11) Uani 1 1 d . . . N7 N 0.32251(18) 0.6680(3) 0.4096(4) 0.0219(12) Uani 1 1 d . . . N8 N 0.30213(17) 0.7910(3) 0.3785(3) 0.0184(10) Uani 1 1 d . . . N9 N 0.28397(16) 0.9124(3) 0.3387(3) 0.0185(10) Uani 1 1 d . . . N10 N 0.27231(18) 0.6792(3) 0.2229(4) 0.0242(12) Uani 1 1 d . . . N11 N 0.28762(17) 0.8015(3) 0.2017(3) 0.0167(11) Uani 1 1 d . . . N12 N 0.30632(16) 0.9212(3) 0.1814(3) 0.0168(10) Uani 1 1 d . . . C1 C 0.3416(3) 0.6218(4) 0.1222(5) 0.0332(17) Uani 1 1 d . A . H1 H 0.3293 0.5774 0.1341 0.040 Uiso 1 1 calc R . . C2 C 0.3484(4) 0.6257(6) 0.0464(6) 0.061(3) Uani 1 1 d . . . H2 H 0.3447 0.5843 0.0096 0.073 Uiso 1 1 calc R A . C3 C 0.3618(3) 0.6993(5) 0.0269(5) 0.053(2) Uani 1 1 d . A . H3 H 0.3633 0.7091 -0.0275 0.063 Uiso 1 1 calc R . . C4 C 0.3721(3) 0.7537(5) 0.0866(5) 0.046(2) Uani 1 1 d . . . H4 H 0.3832 0.7998 0.0759 0.055 Uiso 1 1 calc R A . C5 C 0.3660(2) 0.7404(3) 0.1647(4) 0.0205(13) Uani 1 1 d . A . C6 C 0.4022(2) 0.8487(3) 0.2375(4) 0.0197(13) Uani 1 1 d . A . C7 C 0.4373(2) 0.8416(4) 0.2161(5) 0.0307(16) Uani 1 1 d . . . H7 H 0.4419 0.7986 0.1872 0.037 Uiso 1 1 calc R A . C8 C 0.4661(3) 0.8991(5) 0.2378(5) 0.0394(19) Uani 1 1 d . A . H8 H 0.4915 0.8936 0.2273 0.047 Uiso 1 1 calc R . . C9 C 0.4579(2) 0.9643(4) 0.2747(5) 0.0310(16) Uani 1 1 d . . . H9 H 0.4761 1.0057 0.2851 0.037 Uiso 1 1 calc R A . C10 C 0.4220(2) 0.9662(4) 0.2955(4) 0.0252(14) Uani 1 1 d . A . H10 H 0.4168 1.0083 0.3250 0.030 Uiso 1 1 calc R . . C11 C 0.4252(3) 0.6133(4) 0.3528(6) 0.0400(19) Uani 1 1 d . A . H11 H 0.4139 0.5708 0.3201 0.048 Uiso 1 1 calc R . . C12 C 0.4671(3) 0.6161(6) 0.3905(7) 0.061(3) Uani 1 1 d . . . H12 H 0.4840 0.5753 0.3864 0.073 Uiso 1 1 calc R A . C13 C 0.4833(3) 0.6790(6) 0.4334(7) 0.056(3) Uani 1 1 d . A . H13 H 0.5120 0.6838 0.4575 0.067 Uiso 1 1 calc R . . C14 C 0.4575(3) 0.7365(5) 0.4419(7) 0.052(3) Uani 1 1 d . . . H14 H 0.4691 0.7798 0.4730 0.063 Uiso 1 1 calc R A . C15 C 0.4159(2) 0.7323(3) 0.4067(5) 0.0249(14) Uani 1 1 d . A . C16 C 0.3934(2) 0.8382(3) 0.4625(4) 0.0187(13) Uani 1 1 d . A . C17 C 0.4142(2) 0.8249(4) 0.5485(5) 0.0306(16) Uani 1 1 d . . . H17 H 0.4278 0.7788 0.5662 0.037 Uiso 1 1 calc R A . C18 C 0.4143(2) 0.8805(5) 0.6062(5) 0.0368(18) Uani 1 1 d . A . H18 H 0.4282 0.8726 0.6638 0.044 Uiso 1 1 calc R . . C19 C 0.3942(2) 0.9475(4) 0.5799(4) 0.0273(15) Uani 1 1 d . . . H19 H 0.3947 0.9864 0.6184 0.033 Uiso 1 1 calc R A . C20 C 0.3738(2) 0.9556(4) 0.4972(5) 0.0255(14) Uani 1 1 d . A . H20 H 0.3586 1.0002 0.4795 0.031 Uiso 1 1 calc R . . C21 C 0.3325(2) 0.6110(4) 0.4632(4) 0.0256(14) Uani 1 1 d . A . H21 H 0.3440 0.5672 0.4478 0.031 Uiso 1 1 calc R . . C22 C 0.3265(3) 0.6141(4) 0.5406(5) 0.0366(18) Uani 1 1 d . . . H22 H 0.3315 0.5709 0.5752 0.044 Uiso 1 1 calc R A . C23 C 0.3140(3) 0.6767(4) 0.5671(5) 0.0359(18) Uani 1 1 d . A . H23 H 0.3123 0.6799 0.6221 0.043 Uiso 1 1 calc R . . C24 C 0.3034(2) 0.7372(4) 0.5138(5) 0.0287(16) Uani 1 1 d . . . H24 H 0.2932 0.7815 0.5311 0.034 Uiso 1 1 calc R A . C25 C 0.3078(2) 0.7327(4) 0.4343(4) 0.0222(14) Uani 1 1 d . A . C26 C 0.2754(2) 0.8473(3) 0.3731(4) 0.0179(12) Uani 1 1 d . A . C27 C 0.2387(2) 0.8416(4) 0.3933(5) 0.0289(16) Uani 1 1 d . . . H27 H 0.2330 0.7983 0.4203 0.035 Uiso 1 1 calc R A . C28 C 0.2109(2) 0.9009(4) 0.3729(5) 0.0274(15) Uani 1 1 d . A . H28 H 0.1860 0.8978 0.3859 0.033 Uiso 1 1 calc R . . C29 C 0.2191(2) 0.9618(4) 0.3351(5) 0.0253(15) Uani 1 1 d . . . H29 H 0.1999 1.0015 0.3193 0.030 Uiso 1 1 calc R A . C30 C 0.2564(2) 0.9660(3) 0.3194(4) 0.0214(13) Uani 1 1 d . A . H30 H 0.2623 1.0098 0.2934 0.026 Uiso 1 1 calc R . . C31 C 0.2460(2) 0.6220(4) 0.2119(5) 0.0275(15) Uani 1 1 d . A . H31 H 0.2559 0.5751 0.2360 0.033 Uiso 1 1 calc R . . C32 C 0.2046(2) 0.6283(4) 0.1668(5) 0.0286(16) Uani 1 1 d . . . H32 H 0.1869 0.5864 0.1588 0.034 Uiso 1 1 calc R A . C33 C 0.1904(3) 0.6968(4) 0.1345(5) 0.0330(17) Uani 1 1 d . A . H33 H 0.1623 0.7033 0.1048 0.040 Uiso 1 1 calc R . . C34 C 0.2166(2) 0.7559(4) 0.1449(5) 0.0293(16) Uani 1 1 d . . . H34 H 0.2067 0.8037 0.1235 0.035 Uiso 1 1 calc R A . C35 C 0.2586(2) 0.7457(4) 0.1874(4) 0.0238(14) Uani 1 1 d . A . C36 C 0.2844(2) 0.8611(3) 0.1484(4) 0.0195(9) Uani 1 1 d . A . C37 C 0.2630(2) 0.8592(4) 0.0636(4) 0.0300(16) Uani 1 1 d . . . H37 H 0.2474 0.8163 0.0402 0.036 Uiso 1 1 calc R A . C38 C 0.2641(2) 0.9186(4) 0.0138(5) 0.0325(16) Uani 1 1 d . A . H38 H 0.2501 0.9170 -0.0444 0.039 Uiso 1 1 calc R . . C39 C 0.2865(2) 0.9826(4) 0.0502(5) 0.0287(15) Uani 1 1 d . . . H39 H 0.2873 1.0257 0.0177 0.034 Uiso 1 1 calc R A . C40 C 0.30700(19) 0.9808(3) 0.1329(4) 0.0195(9) Uani 1 1 d . A . H40 H 0.3225 1.0233 0.1580 0.023 Uiso 1 1 calc R . . C81 C 0.2919(3) 0.4202(5) 0.2794(7) 0.050(2) Uani 1 1 d . . . C82 C 0.3634(3) 1.1709(5) 0.2921(7) 0.060(3) Uani 1 1 d . . . Mn2 Mn 0.58648(6) 0.06525(9) 0.46659(12) 0.0159(2) Uiso 0.55 1 d P B 3 Cr3 Cr 0.59430(7) 0.32698(13) 0.47698(14) 0.0159(2) Uiso 0.55 1 d P B 4 Mn2A Mn 0.59290(9) 0.34882(14) 0.4767(2) 0.0259(7) Uiso 0.45 1 d P B 4 Cr3A Cr 0.58630(8) 0.08829(13) 0.46551(16) 0.0159(2) Uiso 0.45 1 d P B 4 Cr4 Cr 0.59029(7) 0.22043(14) 0.47178(15) 0.0159(2) Uiso 0.54 1 d P B 3 Cr4A Cr 0.58917(9) 0.20081(13) 0.47009(19) 0.0157(6) Uiso 0.45 1 d P B 4 S3 S 0.58894(6) 0.53732(9) 0.47175(12) 0.0266(3) Uani 1 1 d D B . O9 O 0.5676(2) 0.5568(3) 0.3863(3) 0.0424(14) Uani 1 1 d D . . O8 O 0.5721(2) 0.5649(4) 0.5332(4) 0.0555(18) Uani 1 1 d D . . C83 C 0.6390(2) 0.5812(4) 0.4942(6) 0.060(3) Uani 1 1 d D . . F8 F 0.63586(19) 0.6543(3) 0.4860(6) 0.092(3) Uani 1 1 d D . . F9 F 0.65905(19) 0.5576(3) 0.4466(5) 0.073(2) Uani 1 1 d D . . F7 F 0.66193(19) 0.5657(3) 0.5728(5) 0.079(2) Uani 1 1 d D . . S4 S 0.57230(5) -0.12162(9) 0.47974(12) 0.0205(4) Uani 0.75 1 d PD B 1 O11 O 0.5939(3) -0.1506(4) 0.5616(4) 0.0393(19) Uani 0.75 1 d PD B 1 O12 O 0.52890(19) -0.1328(5) 0.4555(7) 0.052(3) Uani 0.75 1 d PD B 1 C84 C 0.5886(3) -0.1787(4) 0.4066(5) 0.040(2) Uani 0.75 1 d PD B 1 F10 F 0.5773(2) -0.2484(3) 0.4080(4) 0.0601(18) Uani 0.75 1 d PD B 1 F11 F 0.5748(3) -0.1516(6) 0.3320(6) 0.077(3) Uiso 0.75 1 d PD B 1 F12 F 0.6292(2) -0.1756(4) 0.4256(5) 0.0604(19) Uani 0.75 1 d PD B 1 S4A S 0.58995(16) -0.1201(3) 0.4241(3) 0.0104(10) Uiso 0.25 1 d PD B 2 O12A O 0.5666(6) -0.1363(11) 0.3384(7) 0.022(4) Uiso 0.25 1 d PD B 2 O11A O 0.6318(3) -0.1409(10) 0.4549(12) 0.024(4) Uiso 0.25 1 d PD B 2 C84A C 0.5635(5) -0.1768(8) 0.4811(10) 0.029(6) Uiso 0.25 1 d PD B 2 F10A F 0.5657(5) -0.2468(7) 0.4615(11) 0.039(4) Uiso 0.25 1 d PD B 2 F11A F 0.5782(8) -0.1643(16) 0.5598(11) 0.066(10) Uiso 0.25 1 d PD B 2 F12A F 0.5239(5) -0.1580(12) 0.4589(16) 0.045(7) Uiso 0.25 1 d PD B 2 O7 O 0.60023(16) 0.4584(3) 0.4831(3) 0.0340(12) Uani 1 1 d . . . O10 O 0.58403(16) -0.0449(3) 0.4584(3) 0.0297(12) Uani 1 1 d . . . N13 N 0.60745(15) 0.3276(3) 0.3615(3) 0.0162(10) Uani 1 1 d . . . N14 N 0.62462(17) 0.2064(3) 0.3954(4) 0.0169(8) Uani 1 1 d . . . N15 N 0.64269(16) 0.0862(3) 0.4368(3) 0.0169(8) Uani 1 1 d . . . N16 N 0.53101(18) 0.3362(3) 0.4067(4) 0.0249(12) Uani 1 1 d . . . N17 N 0.54020(17) 0.2154(3) 0.3695(4) 0.0196(12) Uani 1 1 d . . . N18 N 0.55355(15) 0.0949(3) 0.3360(3) 0.0177(10) Uani 1 1 d . . . N19 N 0.5773(2) 0.3299(3) 0.5869(4) 0.0258(13) Uani 1 1 d . . . N20 N 0.55310(18) 0.2112(3) 0.5450(4) 0.0195(11) Uani 1 1 d . . . N21 N 0.53169(16) 0.0925(3) 0.4988(4) 0.0217(11) Uani 1 1 d . . . N22 N 0.65596(17) 0.3213(3) 0.5502(3) 0.0175(11) Uani 1 1 d . . . N23 N 0.63936(18) 0.2009(3) 0.5718(4) 0.0207(12) Uani 1 1 d . . . N24 N 0.62159(16) 0.0798(3) 0.5935(4) 0.0240(12) Uani 1 1 d . . . C41 C 0.5978(2) 0.3855(4) 0.3064(5) 0.0266(14) Uani 1 1 d . B . H41 H 0.5891 0.4311 0.3242 0.032 Uiso 1 1 calc R . . C42 C 0.5999(3) 0.3817(4) 0.2264(5) 0.0353(18) Uani 1 1 d . . . H42 H 0.5920 0.4223 0.1885 0.042 Uiso 1 1 calc R B . C43 C 0.6147(3) 0.3130(4) 0.2035(5) 0.0363(18) Uani 1 1 d . B . H43 H 0.6178 0.3082 0.1498 0.044 Uiso 1 1 calc R . . C44 C 0.6243(2) 0.2543(4) 0.2579(4) 0.0256(14) Uani 1 1 d . . . H44 H 0.6335 0.2083 0.2421 0.031 Uiso 1 1 calc R B . C45 C 0.62025(19) 0.2637(3) 0.3388(4) 0.0164(12) Uani 1 1 d . B . C46 C 0.65149(19) 0.1481(3) 0.4008(4) 0.0186(13) Uani 1 1 d . B . C47 C 0.6878(2) 0.1532(3) 0.3793(4) 0.0191(13) Uani 1 1 d . . . H47 H 0.6929 0.1959 0.3505 0.023 Uiso 1 1 calc R B . C48 C 0.7155(2) 0.0964(4) 0.4001(5) 0.0290(16) Uani 1 1 d . B . H48 H 0.7402 0.0995 0.3865 0.035 Uiso 1 1 calc R . . C49 C 0.7071(2) 0.0323(4) 0.4423(4) 0.0286(15) Uani 1 1 d . . . H49 H 0.7263 -0.0070 0.4594 0.034 Uiso 1 1 calc R B . C50 C 0.6707(2) 0.0293(4) 0.4573(4) 0.0251(15) Uani 1 1 d . B . H50 H 0.6643 -0.0142 0.4831 0.030 Uiso 1 1 calc R . . C51 C 0.5060(2) 0.3934(4) 0.4119(6) 0.041(2) Uani 1 1 d . B . H51 H 0.5172 0.4351 0.4462 0.049 Uiso 1 1 calc R . . C52 C 0.4653(3) 0.3930(5) 0.3697(8) 0.068(3) Uani 1 1 d . . . H52 H 0.4484 0.4328 0.3764 0.082 Uiso 1 1 calc R B . C53 C 0.4488(3) 0.3335(5) 0.3162(8) 0.064(3) Uani 1 1 d . B . H53 H 0.4215 0.3359 0.2800 0.077 Uiso 1 1 calc R . . C54 C 0.4718(2) 0.2726(5) 0.3163(6) 0.041(2) Uani 1 1 d . . . H54 H 0.4604 0.2287 0.2865 0.049 Uiso 1 1 calc R B . C55 C 0.5141(2) 0.2769(4) 0.3632(5) 0.0249(15) Uani 1 1 d . B . C56 C 0.53575(18) 0.1625(3) 0.3075(4) 0.0191(13) Uani 1 1 d . B . C57 C 0.5184(2) 0.1742(4) 0.2231(5) 0.0315(16) Uani 1 1 d . . . H57 H 0.5064 0.2212 0.2036 0.038 Uiso 1 1 calc R B . C58 C 0.5182(2) 0.1180(5) 0.1661(5) 0.0357(18) Uani 1 1 d . B . H58 H 0.5056 0.1259 0.1081 0.043 Uiso 1 1 calc R . . C59 C 0.5362(2) 0.0517(4) 0.1945(5) 0.0299(16) Uani 1 1 d . . . H59 H 0.5371 0.0130 0.1565 0.036 Uiso 1 1 calc R B . C60 C 0.55331(19) 0.0411(4) 0.2797(4) 0.0210(13) Uani 1 1 d . B . H60 H 0.5654 -0.0058 0.2993 0.025 Uiso 1 1 calc R . . C61 C 0.5853(3) 0.3879(5) 0.6402(5) 0.042(2) Uani 1 1 d . B . H61 H 0.5977 0.4318 0.6274 0.051 Uiso 1 1 calc R . . C62 C 0.5760(4) 0.3835(6) 0.7110(6) 0.062(3) Uani 1 1 d . . . H62 H 0.5838 0.4233 0.7501 0.075 Uiso 1 1 calc R B . C63 C 0.5558(4) 0.3242(5) 0.7288(6) 0.064(3) Uani 1 1 d . B . H63 H 0.5467 0.3243 0.7765 0.077 Uiso 1 1 calc R . . C64 C 0.5489(4) 0.2647(5) 0.6763(6) 0.057(3) Uani 1 1 d . . . H64 H 0.5375 0.2204 0.6906 0.068 Uiso 1 1 calc R B . C65 C 0.5582(3) 0.2675(4) 0.6031(5) 0.0329(16) Uani 1 1 d . B . C66 C 0.5243(2) 0.1577(4) 0.5329(4) 0.0246(14) Uani 1 1 d . B . C67 C 0.4854(2) 0.1670(5) 0.5449(5) 0.0362(18) Uani 1 1 d . . . H67 H 0.4786 0.2131 0.5650 0.043 Uiso 1 1 calc R B . C68 C 0.4583(2) 0.1096(6) 0.5276(5) 0.049(2) Uani 1 1 d . B . H68 H 0.4332 0.1150 0.5390 0.059 Uiso 1 1 calc R . . C69 C 0.4667(2) 0.0442(5) 0.4939(5) 0.0337(17) Uani 1 1 d . . . H69 H 0.4473 0.0047 0.4803 0.040 Uiso 1 1 calc R B . C70 C 0.50278(19) 0.0375(4) 0.4808(4) 0.0227(14) Uani 1 1 d . B . H70 H 0.5087 -0.0080 0.4578 0.027 Uiso 1 1 calc R . . C71 C 0.6841(2) 0.3773(4) 0.5609(5) 0.0268(15) Uani 1 1 d . B . H71 H 0.6753 0.4244 0.5356 0.032 Uiso 1 1 calc R . . C72 C 0.7241(3) 0.3688(5) 0.6060(5) 0.0365(19) Uani 1 1 d . . . H72 H 0.7424 0.4098 0.6142 0.044 Uiso 1 1 calc R B . C73 C 0.7379(2) 0.2981(4) 0.6403(5) 0.0263(15) Uani 1 1 d . B . H73 H 0.7658 0.2905 0.6713 0.032 Uiso 1 1 calc R . . C74 C 0.7104(2) 0.2406(4) 0.6282(4) 0.0218(13) Uani 1 1 d . . . H74 H 0.7193 0.1920 0.6486 0.026 Uiso 1 1 calc R B . C75 C 0.6690(2) 0.2537(3) 0.5856(4) 0.0161(12) Uani 1 1 d U B . C76 C 0.6425(2) 0.1441(3) 0.6279(4) 0.0193(12) Uani 1 1 d . B . C77 C 0.6620(2) 0.1483(4) 0.7148(5) 0.0349(18) Uani 1 1 d . . . H77 H 0.6758 0.1928 0.7386 0.042 Uiso 1 1 calc R B . C78 C 0.6611(3) 0.0881(5) 0.7653(5) 0.0393(19) Uani 1 1 d . B . H78 H 0.6745 0.0909 0.8237 0.047 Uiso 1 1 calc R . . C79 C 0.6408(2) 0.0247(4) 0.7310(5) 0.0333(17) Uani 1 1 d . . . H79 H 0.6402 -0.0174 0.7650 0.040 Uiso 1 1 calc R B . C80 C 0.6214(2) 0.0226(4) 0.6470(5) 0.0291(15) Uani 1 1 d . B . H80 H 0.6069 -0.0216 0.6242 0.035 Uiso 1 1 calc R . . Cl1 Cl 0.19895(10) 0.18551(17) 0.3421(2) 0.0799(10) Uani 1 1 d . . . Cl2 Cl 0.23482(12) 0.31474(16) 0.4451(3) 0.0857(11) Uani 1 1 d . . . C85 C 0.2421(3) 0.2484(5) 0.3780(6) 0.063(2) Uani 1 1 d . . . H85A H 0.2669 0.2192 0.4065 0.075 Uiso 1 1 calc R . . H85B H 0.2466 0.2734 0.3293 0.075 Uiso 1 1 calc R . . Cl3 Cl 0.4650(4) 0.4545(7) 0.6736(8) 0.100 Uiso 0.30 1 d P . . Cl4 Cl 0.4854(4) 0.6053(7) 0.6668(8) 0.100 Uiso 0.30 1 d P . . C86 C 0.4870(14) 0.524(2) 0.638(3) 0.100 Uiso 0.30 1 d P . . H86A H 0.5161 0.5110 0.6499 0.120 Uiso 0.30 1 calc PR . . H86B H 0.4750 0.5241 0.5760 0.120 Uiso 0.30 1 calc PR . . 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 S1 0.0319(9) 0.0290(8) 0.0231(9) 0.0037(7) 0.0107(7) 0.0021(7) S2 0.0327(8) 0.0351(8) 0.0344(9) 0.0030(7) 0.0105(7) 0.0046(6) F1 0.068(4) 0.020(3) 0.213(10) 0.009(4) 0.041(5) -0.007(3) F2 0.044(3) 0.064(4) 0.106(6) -0.031(4) -0.004(4) -0.003(3) F3 0.060(4) 0.049(3) 0.130(6) 0.036(3) 0.063(4) 0.007(3) F4 0.128(6) 0.071(4) 0.048(4) 0.026(3) 0.040(4) 0.029(4) F5 0.042(3) 0.047(3) 0.137(6) 0.002(3) 0.048(3) 0.001(2) F6 0.104(5) 0.017(2) 0.174(7) 0.010(3) 0.084(5) 0.001(2) O1 0.037(3) 0.025(2) 0.042(3) -0.001(2) 0.011(3) -0.004(2) O2 0.052(4) 0.051(3) 0.024(3) 0.010(2) 0.009(3) 0.010(3) O3 0.039(3) 0.061(4) 0.034(3) -0.012(3) 0.010(3) 0.013(3) O4 0.028(3) 0.044(3) 0.037(3) -0.009(2) 0.013(3) 0.009(2) O5 0.032(3) 0.057(4) 0.087(5) 0.031(3) 0.016(3) 0.012(2) O6 0.083(5) 0.044(3) 0.023(3) 0.002(2) 0.001(3) 0.001(3) N1 0.032(3) 0.011(2) 0.026(3) -0.006(2) 0.008(3) -0.004(2) N2 0.028(3) 0.014(2) 0.020(3) 0.0044(19) 0.010(2) 0.0019(19) N3 0.020(3) 0.011(2) 0.014(3) 0.0020(18) 0.003(2) -0.0001(18) N4 0.027(3) 0.020(3) 0.026(3) 0.002(2) 0.010(2) -0.004(2) N5 0.013(3) 0.018(2) 0.020(3) 0.0003(19) 0.000(2) 0.0057(19) N6 0.013(2) 0.015(2) 0.027(3) 0.002(2) 0.008(2) 0.0002(19) N7 0.028(3) 0.017(2) 0.022(3) -0.007(2) 0.010(3) -0.001(2) N8 0.016(2) 0.026(3) 0.011(2) 0.0000(18) 0.0008(19) -0.0039(18) N9 0.012(2) 0.024(2) 0.016(2) -0.0077(19) -0.0005(19) -0.0031(18) N10 0.023(3) 0.030(3) 0.025(3) -0.007(2) 0.015(3) -0.011(2) N11 0.019(3) 0.012(2) 0.017(3) -0.0061(18) 0.002(2) -0.0067(19) N12 0.019(3) 0.012(2) 0.017(3) -0.0023(19) 0.002(2) -0.0067(19) C1 0.052(4) 0.017(3) 0.033(4) -0.010(3) 0.016(3) -0.006(3) C2 0.108(8) 0.057(5) 0.030(5) -0.022(4) 0.040(5) -0.029(5) C3 0.088(7) 0.057(5) 0.024(4) -0.004(3) 0.034(4) -0.027(5) C4 0.080(6) 0.042(4) 0.027(4) -0.010(3) 0.033(4) -0.032(4) C5 0.031(3) 0.010(2) 0.024(3) -0.006(2) 0.014(3) -0.012(2) C6 0.022(3) 0.025(3) 0.012(3) -0.002(2) 0.004(2) -0.004(2) C7 0.033(4) 0.029(3) 0.033(4) -0.011(3) 0.015(3) -0.006(3) C8 0.035(4) 0.055(5) 0.039(5) -0.004(4) 0.026(4) -0.013(3) C9 0.022(3) 0.045(4) 0.022(4) -0.007(3) 0.002(3) -0.019(3) C10 0.022(3) 0.033(3) 0.017(3) -0.001(3) 0.001(3) -0.005(3) C11 0.054(5) 0.022(3) 0.048(5) -0.004(3) 0.020(4) 0.008(3) C12 0.048(5) 0.062(6) 0.073(7) 0.003(5) 0.020(5) 0.031(4) C13 0.027(4) 0.069(6) 0.062(6) -0.019(5) 0.001(4) 0.013(4) C14 0.033(4) 0.048(5) 0.062(6) -0.016(4) -0.005(4) 0.011(4) C15 0.028(3) 0.013(3) 0.032(4) -0.011(2) 0.006(3) -0.003(2) C16 0.017(3) 0.025(3) 0.012(3) -0.004(2) 0.002(2) -0.004(2) C17 0.022(3) 0.038(4) 0.021(4) 0.001(3) -0.009(3) 0.009(3) C18 0.029(4) 0.059(5) 0.017(4) 0.009(3) -0.001(3) 0.014(3) C19 0.019(3) 0.041(4) 0.022(4) -0.017(3) 0.007(3) -0.009(3) C20 0.018(3) 0.030(3) 0.034(4) -0.003(3) 0.015(3) -0.004(3) C21 0.041(4) 0.014(3) 0.020(3) 0.001(2) 0.007(3) -0.002(3) C22 0.051(5) 0.030(4) 0.034(4) -0.001(3) 0.021(4) -0.005(3) C23 0.061(5) 0.032(4) 0.022(4) 0.011(3) 0.024(4) -0.004(3) C24 0.048(4) 0.015(3) 0.028(4) 0.005(2) 0.018(3) 0.002(3) C25 0.024(3) 0.028(3) 0.014(3) -0.002(2) 0.004(3) -0.002(3) C26 0.019(3) 0.016(3) 0.018(3) -0.008(2) 0.005(3) -0.004(2) C27 0.023(3) 0.035(4) 0.032(4) -0.002(3) 0.014(3) -0.009(3) C28 0.012(3) 0.046(4) 0.025(4) -0.013(3) 0.008(3) -0.003(3) C29 0.019(3) 0.025(3) 0.032(4) -0.013(3) 0.009(3) 0.003(2) C30 0.024(3) 0.015(3) 0.028(4) -0.006(2) 0.011(3) -0.004(2) C31 0.036(4) 0.019(3) 0.033(4) -0.004(3) 0.018(3) -0.008(3) C32 0.026(3) 0.026(3) 0.036(4) -0.011(3) 0.014(3) -0.013(3) C33 0.031(4) 0.043(4) 0.024(4) 0.005(3) 0.008(3) -0.010(3) C34 0.024(4) 0.035(4) 0.024(4) 0.000(3) 0.001(3) 0.001(3) C35 0.020(3) 0.037(4) 0.016(3) -0.005(3) 0.008(3) -0.008(3) C36 0.019(2) 0.0130(19) 0.024(2) 0.0035(16) 0.0018(18) 0.0048(15) C37 0.036(4) 0.032(3) 0.014(3) 0.007(2) -0.003(3) -0.012(3) C38 0.023(3) 0.042(4) 0.026(4) 0.010(3) -0.002(3) -0.002(3) C39 0.029(4) 0.020(3) 0.040(4) 0.016(3) 0.016(3) 0.004(3) C40 0.019(2) 0.0130(19) 0.024(2) 0.0035(16) 0.0018(18) 0.0048(15) C81 0.037(5) 0.036(4) 0.076(7) 0.007(4) 0.018(5) 0.000(4) C82 0.059(5) 0.052(5) 0.083(7) 0.004(5) 0.043(5) 0.026(4) S3 0.0349(9) 0.0223(7) 0.0212(8) -0.0036(7) 0.0069(7) -0.0005(7) O9 0.065(4) 0.034(3) 0.026(3) 0.009(2) 0.012(3) 0.011(3) O8 0.071(5) 0.072(4) 0.032(4) 0.006(3) 0.029(3) 0.024(4) C83 0.044(5) 0.010(3) 0.120(10) -0.002(4) 0.019(6) -0.003(3) F8 0.054(4) 0.018(2) 0.188(9) 0.012(3) 0.014(4) -0.007(2) F9 0.056(4) 0.056(3) 0.131(6) 0.013(4) 0.060(4) -0.004(3) F7 0.050(3) 0.036(3) 0.113(6) -0.021(3) -0.030(4) -0.005(2) S4 0.0188(8) 0.0129(8) 0.0246(9) 0.0022(6) -0.0006(7) -0.0009(6) O11 0.038(4) 0.035(4) 0.030(4) -0.006(3) -0.010(3) 0.012(3) O12 0.014(3) 0.043(5) 0.086(7) -0.014(5) -0.003(3) -0.008(3) C84 0.071(7) 0.013(4) 0.028(5) 0.001(3) 0.005(4) 0.006(4) F10 0.100(5) 0.021(3) 0.054(4) -0.006(2) 0.015(4) 0.011(3) F12 0.071(5) 0.053(4) 0.065(5) -0.011(3) 0.034(4) 0.015(3) O7 0.035(3) 0.037(3) 0.029(3) 0.015(2) 0.008(2) 0.002(2) O10 0.037(3) 0.015(2) 0.035(3) -0.0026(19) 0.009(2) -0.0129(19) N13 0.018(3) 0.016(2) 0.013(3) 0.0053(19) 0.003(2) -0.0049(19) N14 0.0194(18) 0.0113(16) 0.021(2) -0.0029(13) 0.0081(16) -0.0016(13) N15 0.0194(18) 0.0113(16) 0.021(2) -0.0029(13) 0.0081(16) -0.0016(13) N16 0.030(3) 0.015(2) 0.033(3) 0.000(2) 0.015(3) 0.006(2) N17 0.022(3) 0.020(3) 0.019(3) -0.003(2) 0.008(2) -0.001(2) N18 0.014(2) 0.025(3) 0.014(3) -0.010(2) 0.004(2) -0.006(2) N19 0.042(4) 0.021(3) 0.022(3) 0.004(2) 0.020(3) 0.000(2) N20 0.022(3) 0.019(2) 0.021(3) -0.0049(19) 0.012(2) -0.0008(19) N21 0.014(2) 0.029(3) 0.020(3) 0.005(2) 0.003(2) -0.002(2) N22 0.025(3) 0.010(2) 0.016(3) 0.0031(19) 0.002(2) 0.002(2) N23 0.024(3) 0.020(2) 0.015(3) 0.007(2) 0.002(2) 0.000(2) N24 0.015(3) 0.025(3) 0.032(3) 0.005(2) 0.006(2) 0.006(2) C41 0.029(4) 0.024(3) 0.028(4) 0.003(3) 0.011(3) 0.000(3) C42 0.052(5) 0.032(4) 0.023(4) 0.016(3) 0.012(3) 0.005(3) C43 0.049(5) 0.038(4) 0.025(4) -0.004(3) 0.017(4) 0.012(3) C44 0.025(3) 0.036(3) 0.018(3) -0.004(3) 0.010(3) 0.000(3) C45 0.018(3) 0.007(2) 0.024(3) -0.001(2) 0.006(3) -0.005(2) C46 0.015(3) 0.022(3) 0.016(3) -0.003(2) 0.000(2) -0.002(2) C47 0.019(3) 0.018(3) 0.019(3) -0.009(2) 0.006(3) -0.001(2) C48 0.027(4) 0.023(3) 0.037(4) -0.006(3) 0.010(3) 0.000(3) C49 0.024(3) 0.031(3) 0.024(4) 0.009(3) -0.001(3) 0.007(3) C50 0.025(3) 0.018(3) 0.022(4) -0.003(2) -0.006(3) 0.005(2) C51 0.030(4) 0.019(3) 0.073(6) 0.000(3) 0.014(4) 0.010(3) C52 0.038(5) 0.027(4) 0.133(10) -0.027(5) 0.015(5) 0.009(3) C53 0.026(4) 0.039(4) 0.111(9) -0.011(5) -0.002(5) 0.013(3) C54 0.016(3) 0.034(4) 0.059(5) -0.010(3) -0.007(3) 0.006(3) C55 0.017(3) 0.020(3) 0.035(4) 0.013(3) 0.005(3) 0.006(2) C56 0.009(3) 0.023(3) 0.025(4) -0.001(2) 0.005(2) 0.003(2) C57 0.030(4) 0.034(4) 0.027(4) 0.002(3) 0.004(3) 0.006(3) C58 0.028(4) 0.053(5) 0.019(4) -0.019(3) -0.004(3) -0.010(3) C59 0.019(3) 0.039(4) 0.029(4) -0.013(3) 0.005(3) -0.001(3) C60 0.017(3) 0.026(3) 0.020(3) -0.014(2) 0.006(3) -0.007(2) C61 0.069(6) 0.032(4) 0.028(4) -0.007(3) 0.019(4) -0.008(4) C62 0.099(8) 0.048(5) 0.044(6) -0.029(4) 0.028(5) -0.029(5) C63 0.131(10) 0.047(5) 0.028(5) -0.012(4) 0.045(6) -0.012(5) C64 0.103(8) 0.034(4) 0.049(5) -0.013(4) 0.048(5) -0.031(4) C65 0.041(4) 0.039(4) 0.023(4) -0.001(3) 0.015(3) 0.006(3) C66 0.029(4) 0.030(3) 0.019(4) 0.003(3) 0.014(3) -0.004(3) C67 0.025(3) 0.066(5) 0.023(4) -0.004(3) 0.015(3) 0.002(3) C68 0.023(4) 0.098(7) 0.032(4) -0.024(4) 0.016(3) -0.020(4) C69 0.036(4) 0.050(4) 0.017(4) 0.003(3) 0.011(3) -0.020(3) C70 0.021(3) 0.023(3) 0.016(3) 0.007(2) -0.006(2) -0.013(2) C71 0.029(4) 0.024(3) 0.032(4) -0.003(3) 0.016(3) -0.008(3) C72 0.044(5) 0.042(4) 0.028(4) -0.007(3) 0.018(4) -0.027(4) C73 0.018(3) 0.035(4) 0.024(4) -0.013(3) 0.004(3) -0.006(3) C74 0.025(3) 0.021(3) 0.018(3) 0.003(2) 0.006(3) -0.006(2) C75 0.028(3) 0.006(2) 0.013(3) 0.002(2) 0.005(3) -0.002(2) C76 0.022(3) 0.022(3) 0.015(3) 0.001(2) 0.007(2) -0.008(2) C77 0.033(4) 0.038(4) 0.029(4) 0.002(3) 0.003(3) -0.013(3) C78 0.046(5) 0.050(4) 0.020(4) 0.019(3) 0.007(3) -0.006(4) C79 0.024(3) 0.035(4) 0.038(4) 0.019(3) 0.007(3) 0.003(3) C80 0.022(3) 0.022(3) 0.052(5) 0.011(3) 0.023(3) 0.002(2) Cl1 0.0697(17) 0.0634(16) 0.108(2) 0.0480(16) 0.0304(16) 0.0124(13) Cl2 0.109(2) 0.0483(14) 0.124(3) 0.0398(16) 0.071(2) 0.0307(15) C85 0.067(6) 0.069(6) 0.052(5) 0.022(4) 0.019(4) -0.001(5) _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 Mn1 O1 1.955(5) . ? Mn1 N1 2.149(7) . ? Mn1 N4 2.171(6) . ? Mn1 N7 2.171(6) . ? Mn1 N10 2.209(7) . ? Mn1 Cr2 2.750(3) . ? Mn1A O4 1.978(6) . ? Mn1A N12 2.150(6) . ? Mn1A N3 2.158(6) . ? Mn1A N9 2.172(6) . ? Mn1A N6 2.173(6) . ? Mn1A Cr2A 2.721(4) . ? Cr1 Cr2 1.937(3) . ? Cr1 N6 2.099(6) . ? Cr1 N9 2.123(6) . ? Cr1 N3 2.129(6) . ? Cr1 N12 2.154(6) . ? Cr1A Cr2A 1.952(4) . ? Cr1A N7 2.117(6) . ? Cr1A N1 2.126(7) . ? Cr1A N10 2.133(6) . ? Cr1A N4 2.160(6) . ? Cr1A O1 2.393(5) . ? Cr2 N2 2.008(6) . ? Cr2 N5 2.021(6) . ? Cr2 N11 2.023(6) . ? Cr2 N8 2.040(6) . ? Cr2A N2 1.983(6) . ? Cr2A N11 2.010(6) . ? Cr2A N5 2.041(6) . ? Cr2A N8 2.065(6) . ? S1 O2 1.406(6) . ? S1 O3 1.426(6) . ? S1 O1 1.457(5) . ? S1 C81 1.803(9) . ? S2 O4 1.425(6) . ? S2 O5 1.438(6) . ? S2 O6 1.496(6) . ? S2 C82 1.761(10) . ? F1 C81 1.337(10) . ? F2 C81 1.304(12) . ? F3 C81 1.360(12) . ? F4 C82 1.330(12) . ? F5 C82 1.359(10) . ? F6 C82 1.393(10) . ? N1 C5 1.339(8) . ? N1 C1 1.365(8) . ? N2 C5 1.382(8) . ? N2 C6 1.399(8) . ? N3 C6 1.354(8) . ? N3 C10 1.354(8) . ? N4 C11 1.350(9) . ? N4 C15 1.400(8) . ? N5 C15 1.335(8) . ? N5 C16 1.355(8) . ? N6 C20 1.351(9) . ? N6 C16 1.352(8) . ? N7 C21 1.335(8) . ? N7 C25 1.380(8) . ? N8 C26 1.350(8) . ? N8 C25 1.377(8) . ? N9 C30 1.317(8) . ? N9 C26 1.373(8) . ? N10 C31 1.342(9) . ? N10 C35 1.350(9) . ? N11 C36 1.377(8) . ? N11 C35 1.381(8) . ? N12 C36 1.334(8) . ? N12 C40 1.348(8) . ? C1 C2 1.371(11) . ? C1 H1 0.9500 . ? C2 C3 1.466(13) . ? C2 H2 0.9500 . ? C3 C4 1.367(11) . ? C3 H3 0.9500 . ? C4 C5 1.416(10) . ? C4 H4 0.9500 . ? C6 C7 1.371(10) . ? C7 C8 1.398(10) . ? C7 H7 0.9500 . ? C8 C9 1.393(12) . ? C8 H8 0.9500 . ? C9 C10 1.390(10) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C12 1.387(14) . ? C11 H11 0.9500 . ? C12 C13 1.361(15) . ? C12 H12 0.9500 . ? C13 C14 1.397(12) . ? C13 H13 0.9500 . ? C14 C15 1.373(11) . ? C14 H14 0.9500 . ? C16 C17 1.423(9) . ? C17 C18 1.391(11) . ? C17 H17 0.9500 . ? C18 C19 1.387(11) . ? C18 H18 0.9500 . ? C19 C20 1.359(11) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C22 1.384(11) . ? C21 H21 0.9500 . ? C22 C23 1.329(11) . ? C22 H22 0.9500 . ? C23 C24 1.381(10) . ? C23 H23 0.9500 . ? C24 C25 1.398(10) . ? C24 H24 0.9500 . ? C26 C27 1.415(9) . ? C27 C28 1.398(10) . ? C27 H27 0.9500 . ? C28 C29 1.338(11) . ? C28 H28 0.9500 . ? C29 C30 1.395(9) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.397(11) . ? C31 H31 0.9500 . ? C32 C33 1.368(11) . ? C32 H32 0.9500 . ? C33 C34 1.367(10) . ? C33 H33 0.9500 . ? C34 C35 1.413(9) . ? C34 H34 0.9500 . ? C36 C37 1.390(10) . ? C37 C38 1.362(10) . ? C37 H37 0.9500 . ? C38 C39 1.412(10) . ? C38 H38 0.9500 . ? C39 C40 1.353(10) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? Mn2 O10 1.976(5) . ? Mn2 N24 2.121(6) . ? Mn2 N21 2.178(6) . ? Mn2 N15 2.181(6) . ? Mn2 N18 2.205(6) . ? Mn2 Cr4 2.781(3) . ? Cr3 N22 2.103(6) . ? Cr3 N19 2.112(6) . ? Cr3 N13 2.132(6) . ? Cr3 N16 2.142(7) . ? Cr3 Cr4A 2.265(3) . ? Cr3 O7 2.361(6) . ? Mn2A O7 1.977(6) . ? Mn2A N16 2.105(7) . ? Mn2A N19 2.118(6) . ? Mn2A N13 2.185(6) . ? Mn2A N22 2.198(6) . ? Mn2A Cr4A 2.653(4) . ? Cr3A Cr4A 2.017(4) . ? Cr3A N18 2.127(6) . ? Cr3A N24 2.128(7) . ? Cr3A N21 2.128(6) . ? Cr3A N15 2.146(6) . ? Cr3A O10 2.386(5) . ? Cr4 N23 2.014(6) . ? Cr4 N14 2.018(6) . ? Cr4 N17 2.028(6) . ? Cr4 N20 2.046(6) . ? Cr4A N17 2.004(7) . ? Cr4A N14 2.012(7) . ? Cr4A N23 2.023(7) . ? Cr4A N20 2.039(7) . ? S3 O8 1.424(6) . ? S3 O9 1.441(5) . ? S3 O7 1.461(5) . ? S3 C83 1.826(8) . ? C83 F9 1.283(9) . ? C83 F8 1.317(8) . ? C83 F7 1.344(10) . ? S4 O12 1.438(6) . ? S4 O11 1.445(6) . ? S4 O10 1.507(5) . ? S4 C84 1.819(8) . ? C84 F11 1.293(10) . ? C84 F10 1.308(8) . ? C84 F12 1.340(10) . ? S4A O11A 1.424(9) . ? S4A O12A 1.448(9) . ? S4A O10 1.503(7) . ? S4A C84A 1.826(10) . ? C84A F11A 1.285(12) . ? C84A F10A 1.304(10) . ? C84A F12A 1.340(12) . ? N13 C45 1.325(8) . ? N13 C41 1.362(8) . ? N14 C45 1.377(8) . ? N14 C46 1.379(8) . ? N15 C46 1.344(8) . ? N15 C50 1.371(8) . ? N16 C55 1.318(9) . ? N16 C51 1.361(8) . ? N17 C56 1.384(8) . ? N17 C55 1.403(8) . ? N18 C60 1.349(8) . ? N18 C56 1.374(8) . ? N19 C61 1.343(10) . ? N19 C65 1.367(10) . ? N20 C66 1.350(9) . ? N20 C65 1.377(9) . ? N21 C66 1.358(9) . ? N21 C70 1.368(8) . ? N22 C75 1.363(7) . ? N22 C71 1.368(8) . ? N23 C75 1.358(8) . ? N23 C76 1.369(8) . ? N24 C80 1.364(9) . ? N24 C76 1.387(8) . ? C41 C42 1.374(11) . ? C41 H41 0.9500 . ? C42 C43 1.428(11) . ? C42 H42 0.9500 . ? C43 C44 1.366(11) . ? C43 H43 0.9500 . ? C44 C45 1.424(9) . ? C44 H44 0.9500 . ? C46 C47 1.412(9) . ? C47 C48 1.364(9) . ? C47 H47 0.9500 . ? C48 C49 1.428(10) . ? C48 H48 0.9500 . ? C49 C50 1.356(10) . ? C49 H49 0.9500 . ? C50 H50 0.9500 . ? C51 C52 1.361(13) . ? C51 H51 0.9500 . ? C52 C53 1.398(14) . ? C52 H52 0.9500 . ? C53 C54 1.348(11) . ? C53 H53 0.9500 . ? C54 C55 1.429(10) . ? C54 H54 0.9500 . ? C56 C57 1.378(10) . ? C57 C58 1.389(10) . ? C57 H57 0.9500 . ? C58 C59 1.355(12) . ? C58 H58 0.9500 . ? C59 C60 1.385(10) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C61 C62 1.333(13) . ? C61 H61 0.9500 . ? C62 C63 1.355(14) . ? C62 H62 0.9500 . ? C63 C64 1.358(12) . ? C63 H63 0.9500 . ? C64 C65 1.368(12) . ? C64 H64 0.9500 . ? C66 C67 1.427(10) . ? C67 C68 1.358(12) . ? C67 H67 0.9500 . ? C68 C69 1.371(13) . ? C68 H68 0.9500 . ? C69 C70 1.337(10) . ? C69 H69 0.9500 . ? C70 H70 0.9500 . ? C71 C72 1.360(12) . ? C71 H71 0.9500 . ? C72 C73 1.411(11) . ? C72 H72 0.9500 . ? C73 C74 1.371(9) . ? C73 H73 0.9500 . ? C74 C75 1.405(9) . ? C74 H74 0.9500 . ? C76 C77 1.410(10) . ? C77 C78 1.380(10) . ? C77 H77 0.9500 . ? C78 C79 1.364(12) . ? C78 H78 0.9500 . ? C79 C80 1.367(11) . ? C79 H79 0.9500 . ? C80 H80 0.9500 . ? Cl1 C85 1.813(10) . ? Cl2 C85 1.711(11) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? Cl3 C86 1.67(4) . ? Cl4 C86 1.54(5) . ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? 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 O1 Mn1 N1 101.3(2) . . ? O1 Mn1 N4 105.5(2) . . ? N1 Mn1 N4 86.4(2) . . ? O1 Mn1 N7 100.5(2) . . ? N1 Mn1 N7 158.2(2) . . ? N4 Mn1 N7 88.5(2) . . ? O1 Mn1 N10 97.5(2) . . ? N1 Mn1 N10 86.7(2) . . ? N4 Mn1 N10 156.9(2) . . ? N7 Mn1 N10 89.8(2) . . ? O1 Mn1 Cr2 175.5(2) . . ? N1 Mn1 Cr2 79.64(16) . . ? N4 Mn1 Cr2 78.95(17) . . ? N7 Mn1 Cr2 78.55(17) . . ? N10 Mn1 Cr2 78.09(17) . . ? O4 Mn1A N12 100.5(2) . . ? O4 Mn1A N3 100.0(2) . . ? N12 Mn1A N3 86.5(2) . . ? O4 Mn1A N9 102.0(2) . . ? N12 Mn1A N9 87.5(2) . . ? N3 Mn1A N9 157.8(2) . . ? O4 Mn1A N6 100.3(2) . . ? N12 Mn1A N6 159.1(2) . . ? N3 Mn1A N6 89.3(2) . . ? N9 Mn1A N6 88.8(2) . . ? O4 Mn1A Cr2A 178.4(2) . . ? N12 Mn1A Cr2A 79.79(16) . . ? N3 Mn1A Cr2A 78.46(15) . . ? N9 Mn1A Cr2A 79.48(17) . . ? N6 Mn1A Cr2A 79.34(16) . . ? Cr2 Cr1 N6 90.98(17) . . ? Cr2 Cr1 N9 90.86(18) . . ? N6 Cr1 N9 92.2(2) . . ? Cr2 Cr1 N3 89.75(17) . . ? N6 Cr1 N3 92.0(2) . . ? N9 Cr1 N3 175.7(2) . . ? Cr2 Cr1 N12 90.87(16) . . ? N6 Cr1 N12 178.0(2) . . ? N9 Cr1 N12 88.7(2) . . ? N3 Cr1 N12 87.1(2) . . ? Cr2A Cr1A N7 91.39(19) . . ? Cr2A Cr1A N1 90.30(19) . . ? N7 Cr1A N1 176.9(3) . . ? Cr2A Cr1A N10 90.0(2) . . ? N7 Cr1A N10 93.3(2) . . ? N1 Cr1A N10 89.3(2) . . ? Cr2A Cr1A N4 90.17(19) . . ? N7 Cr1A N4 90.2(2) . . ? N1 Cr1A N4 87.2(2) . . ? N10 Cr1A N4 176.5(3) . . ? Cr2A Cr1A O1 177.5(2) . . ? N7 Cr1A O1 89.3(2) . . ? N1 Cr1A O1 89.1(2) . . ? N10 Cr1A O1 87.5(2) . . ? N4 Cr1A O1 92.3(2) . . ? Cr1 Cr2 N2 95.96(18) . . ? Cr1 Cr2 N5 94.73(19) . . ? N2 Cr2 N5 90.1(3) . . ? Cr1 Cr2 N11 94.40(18) . . ? N2 Cr2 N11 88.2(3) . . ? N5 Cr2 N11 170.8(2) . . ? Cr1 Cr2 N8 94.08(19) . . ? N2 Cr2 N8 169.9(2) . . ? N5 Cr2 N8 90.2(3) . . ? N11 Cr2 N8 89.9(2) . . ? Cr1 Cr2 Mn1 179.02(17) . . ? N2 Cr2 Mn1 84.26(17) . . ? N5 Cr2 Mn1 84.32(17) . . ? N11 Cr2 Mn1 86.55(17) . . ? N8 Cr2 Mn1 85.72(18) . . ? Cr1A Cr2A N2 95.8(2) . . ? Cr1A Cr2A N11 96.7(2) . . ? N2 Cr2A N11 89.2(3) . . ? Cr1A Cr2A N5 94.4(2) . . ? N2 Cr2A N5 90.2(3) . . ? N11 Cr2A N5 168.8(3) . . ? Cr1A Cr2A N8 94.5(2) . . ? N2 Cr2A N8 169.8(3) . . ? N11 Cr2A N8 89.6(3) . . ? N5 Cr2A N8 89.0(2) . . ? Cr1A Cr2A Mn1A 178.58(17) . . ? N2 Cr2A Mn1A 85.47(18) . . ? N11 Cr2A Mn1A 83.95(17) . . ? N5 Cr2A Mn1A 84.89(18) . . ? N8 Cr2A Mn1A 84.29(18) . . ? O2 S1 O3 116.4(4) . . ? O2 S1 O1 114.2(4) . . ? O3 S1 O1 114.2(4) . . ? O2 S1 C81 105.6(4) . . ? O3 S1 C81 104.0(4) . . ? O1 S1 C81 100.1(4) . . ? O4 S2 O5 115.1(4) . . ? O4 S2 O6 117.2(4) . . ? O5 S2 O6 113.4(5) . . ? O4 S2 C82 99.6(4) . . ? O5 S2 C82 103.5(4) . . ? O6 S2 C82 105.5(5) . . ? S1 O1 Mn1 157.0(4) . . ? S1 O1 Cr1A 158.4(4) . . ? S2 O4 Mn1A 156.9(4) . . ? C5 N1 C1 117.7(6) . . ? C5 N1 Cr1A 116.0(4) . . ? C1 N1 Cr1A 125.7(5) . . ? C5 N1 Mn1 127.0(4) . . ? C1 N1 Mn1 115.2(5) . . ? C5 N2 C6 121.2(6) . . ? C5 N2 Cr2A 114.9(4) . . ? C6 N2 Cr2A 123.7(5) . . ? C5 N2 Cr2 123.9(4) . . ? C6 N2 Cr2 114.9(4) . . ? C6 N3 C10 118.6(6) . . ? C6 N3 Cr1 117.8(4) . . ? C10 N3 Cr1 123.2(4) . . ? C6 N3 Mn1A 128.2(4) . . ? C10 N3 Mn1A 113.1(4) . . ? C11 N4 C15 119.6(6) . . ? C11 N4 Cr1A 125.5(5) . . ? C15 N4 Cr1A 114.5(4) . . ? C11 N4 Mn1 114.9(5) . . ? C15 N4 Mn1 125.5(5) . . ? C15 N5 C16 122.0(6) . . ? C15 N5 Cr2 124.6(5) . . ? C16 N5 Cr2 113.2(4) . . ? C15 N5 Cr2A 116.1(5) . . ? C16 N5 Cr2A 121.9(4) . . ? C20 N6 C16 119.7(6) . . ? C20 N6 Cr1 125.3(5) . . ? C16 N6 Cr1 114.6(4) . . ? C20 N6 Mn1A 115.3(4) . . ? C16 N6 Mn1A 125.0(4) . . ? C21 N7 C25 118.7(6) . . ? C21 N7 Cr1A 125.0(5) . . ? C25 N7 Cr1A 115.8(4) . . ? C21 N7 Mn1 114.1(4) . . ? C25 N7 Mn1 127.0(5) . . ? C26 N8 C25 124.1(6) . . ? C26 N8 Cr2 114.5(4) . . ? C25 N8 Cr2 121.1(5) . . ? C26 N8 Cr2A 122.5(5) . . ? C25 N8 Cr2A 113.4(4) . . ? C30 N9 C26 119.2(5) . . ? C30 N9 Cr1 126.4(5) . . ? C26 N9 Cr1 114.1(4) . . ? C30 N9 Mn1A 116.1(4) . . ? C26 N9 Mn1A 124.7(4) . . ? C31 N10 C35 118.8(6) . . ? C31 N10 Cr1A 124.7(5) . . ? C35 N10 Cr1A 116.4(4) . . ? C31 N10 Mn1 113.9(5) . . ? C35 N10 Mn1 127.2(4) . . ? C36 N11 C35 122.6(6) . . ? C36 N11 Cr2A 122.8(4) . . ? C35 N11 Cr2A 114.3(4) . . ? C36 N11 Cr2 114.7(4) . . ? C35 N11 Cr2 122.7(5) . . ? C36 N12 C40 120.0(6) . . ? C36 N12 Mn1A 124.9(4) . . ? C40 N12 Mn1A 115.0(4) . . ? C36 N12 Cr1 114.3(4) . . ? C40 N12 Cr1 125.7(4) . . ? N1 C1 C2 125.9(7) . . ? N1 C1 H1 117.1 . . ? C2 C1 H1 117.1 . . ? C1 C2 C3 114.4(7) . . ? C1 C2 H2 122.8 . . ? C3 C2 H2 122.8 . . ? C4 C3 C2 120.2(7) . . ? C4 C3 H3 119.9 . . ? C2 C3 H3 119.9 . . ? C3 C4 C5 119.1(7) . . ? C3 C4 H4 120.5 . . ? C5 C4 H4 120.5 . . ? N1 C5 N2 114.5(6) . . ? N1 C5 C4 122.1(6) . . ? N2 C5 C4 123.1(6) . . ? N3 C6 C7 122.3(6) . . ? N3 C6 N2 112.0(6) . . ? C7 C6 N2 125.8(6) . . ? C6 C7 C8 118.4(7) . . ? C6 C7 H7 120.8 . . ? C8 C7 H7 120.8 . . ? C9 C8 C7 120.5(7) . . ? C9 C8 H8 119.8 . . ? C7 C8 H8 119.8 . . ? C10 C9 C8 117.0(6) . . ? C10 C9 H9 121.5 . . ? C8 C9 H9 121.5 . . ? N3 C10 C9 122.9(7) . . ? N3 C10 H10 118.5 . . ? C9 C10 H10 118.5 . . ? N4 C11 C12 123.0(8) . . ? N4 C11 H11 118.5 . . ? C12 C11 H11 118.5 . . ? C13 C12 C11 118.0(8) . . ? C13 C12 H12 121.0 . . ? C11 C12 H12 121.0 . . ? C12 C13 C14 119.7(9) . . ? C12 C13 H13 120.1 . . ? C14 C13 H13 120.1 . . ? C15 C14 C13 121.9(8) . . ? C15 C14 H14 119.0 . . ? C13 C14 H14 119.0 . . ? N5 C15 C14 128.0(6) . . ? N5 C15 N4 113.8(6) . . ? C14 C15 N4 117.7(7) . . ? N6 C16 N5 116.4(6) . . ? N6 C16 C17 119.5(6) . . ? N5 C16 C17 123.9(6) . . ? C18 C17 C16 118.9(7) . . ? C18 C17 H17 120.6 . . ? C16 C17 H17 120.6 . . ? C19 C18 C17 120.2(7) . . ? C19 C18 H18 119.9 . . ? C17 C18 H18 119.9 . . ? C20 C19 C18 118.0(7) . . ? C20 C19 H19 121.0 . . ? C18 C19 H19 121.0 . . ? N6 C20 C19 123.7(7) . . ? N6 C20 H20 118.1 . . ? C19 C20 H20 118.1 . . ? N7 C21 C22 121.7(7) . . ? N7 C21 H21 119.2 . . ? C22 C21 H21 119.2 . . ? C23 C22 C21 120.6(7) . . ? C23 C22 H22 119.7 . . ? C21 C22 H22 119.7 . . ? C22 C23 C24 119.4(8) . . ? C22 C23 H23 120.3 . . ? C24 C23 H23 120.3 . . ? C23 C24 C25 119.6(7) . . ? C23 C24 H24 120.2 . . ? C25 C24 H24 120.2 . . ? N8 C25 N7 114.7(6) . . ? N8 C25 C24 125.2(6) . . ? N7 C25 C24 119.8(6) . . ? N8 C26 N9 115.4(6) . . ? N8 C26 C27 125.0(6) . . ? N9 C26 C27 119.4(6) . . ? C28 C27 C26 118.8(6) . . ? C28 C27 H27 120.6 . . ? C26 C27 H27 120.6 . . ? C29 C28 C27 120.3(6) . . ? C29 C28 H28 119.8 . . ? C27 C28 H28 119.8 . . ? C28 C29 C30 118.7(6) . . ? C28 C29 H29 120.7 . . ? C30 C29 H29 120.7 . . ? N9 C30 C29 123.4(6) . . ? N9 C30 H30 118.3 . . ? C29 C30 H30 118.3 . . ? N10 C31 C32 123.1(7) . . ? N10 C31 H31 118.4 . . ? C32 C31 H31 118.4 . . ? C33 C32 C31 117.8(6) . . ? C33 C32 H32 121.1 . . ? C31 C32 H32 121.1 . . ? C34 C33 C32 120.2(8) . . ? C34 C33 H33 119.9 . . ? C32 C33 H33 119.9 . . ? C33 C34 C35 119.8(7) . . ? C33 C34 H34 120.1 . . ? C35 C34 H34 120.1 . . ? N10 C35 N11 115.2(6) . . ? N10 C35 C34 120.1(6) . . ? N11 C35 C34 124.5(7) . . ? N12 C36 N11 115.6(6) . . ? N12 C36 C37 119.9(6) . . ? N11 C36 C37 124.3(6) . . ? C38 C37 C36 120.5(7) . . ? C38 C37 H37 119.8 . . ? C36 C37 H37 119.8 . . ? C37 C38 C39 118.9(7) . . ? C37 C38 H38 120.6 . . ? C39 C38 H38 120.6 . . ? C40 C39 C38 117.8(6) . . ? C40 C39 H39 121.1 . . ? C38 C39 H39 121.1 . . ? N12 C40 C39 122.9(6) . . ? N12 C40 H40 118.6 . . ? C39 C40 H40 118.6 . . ? F2 C81 F1 107.0(9) . . ? F2 C81 F3 109.6(8) . . ? F1 C81 F3 109.6(8) . . ? F2 C81 S1 111.9(7) . . ? F1 C81 S1 110.2(6) . . ? F3 C81 S1 108.6(7) . . ? F4 C82 F5 109.4(8) . . ? F4 C82 F6 105.0(8) . . ? F5 C82 F6 106.4(8) . . ? F4 C82 S2 112.0(8) . . ? F5 C82 S2 112.3(7) . . ? F6 C82 S2 111.5(6) . . ? O10 Mn2 N24 101.0(2) . . ? O10 Mn2 N21 102.7(2) . . ? N24 Mn2 N21 89.3(2) . . ? O10 Mn2 N15 100.2(2) . . ? N24 Mn2 N15 86.7(2) . . ? N21 Mn2 N15 157.1(2) . . ? O10 Mn2 N18 99.9(2) . . ? N24 Mn2 N18 158.9(2) . . ? N21 Mn2 N18 88.7(2) . . ? N15 Mn2 N18 87.0(2) . . ? O10 Mn2 Cr4 177.7(2) . . ? N24 Mn2 Cr4 80.75(17) . . ? N21 Mn2 Cr4 78.72(16) . . ? N15 Mn2 Cr4 78.41(15) . . ? N18 Mn2 Cr4 78.23(15) . . ? N22 Cr3 N19 89.6(3) . . ? N22 Cr3 N13 94.1(2) . . ? N19 Cr3 N13 176.0(3) . . ? N22 Cr3 N16 177.3(3) . . ? N19 Cr3 N16 88.2(3) . . ? N13 Cr3 N16 88.0(2) . . ? N22 Cr3 Cr4A 91.77(17) . . ? N19 Cr3 Cr4A 91.78(18) . . ? N13 Cr3 Cr4A 89.64(18) . . ? N16 Cr3 Cr4A 89.91(18) . . ? N22 Cr3 O7 88.0(2) . . ? N19 Cr3 O7 88.9(2) . . ? N13 Cr3 O7 89.7(2) . . ? N16 Cr3 O7 90.4(2) . . ? Cr4A Cr3 O7 179.2(2) . . ? O7 Mn2A N16 103.1(2) . . ? O7 Mn2A N19 100.0(3) . . ? N16 Mn2A N19 89.1(3) . . ? O7 Mn2A N13 99.2(2) . . ? N16 Mn2A N13 87.5(2) . . ? N19 Mn2A N13 160.7(2) . . ? O7 Mn2A N22 96.0(2) . . ? N16 Mn2A N22 160.9(2) . . ? N19 Mn2A N22 86.9(3) . . ? N13 Mn2A N22 90.1(2) . . ? O7 Mn2A Cr4A 175.6(2) . . ? N16 Mn2A Cr4A 80.89(18) . . ? N19 Mn2A Cr4A 81.65(19) . . ? N13 Mn2A Cr4A 79.09(17) . . ? N22 Mn2A Cr4A 80.02(16) . . ? Cr4A Cr3A N18 89.32(19) . . ? Cr4A Cr3A N24 91.54(19) . . ? N18 Cr3A N24 177.2(2) . . ? Cr4A Cr3A N21 89.5(2) . . ? N18 Cr3A N21 92.2(2) . . ? N24 Cr3A N21 90.5(2) . . ? Cr4A Cr3A N15 89.39(18) . . ? N18 Cr3A N15 89.9(2) . . ? N24 Cr3A N15 87.4(2) . . ? N21 Cr3A N15 177.6(3) . . ? Cr4A Cr3A O10 178.7(2) . . ? N18 Cr3A O10 90.3(2) . . ? N24 Cr3A O10 88.8(2) . . ? N21 Cr3A O10 91.8(2) . . ? N15 Cr3A O10 89.4(2) . . ? N23 Cr4 N14 90.3(3) . . ? N23 Cr4 N17 167.5(2) . . ? N14 Cr4 N17 88.0(3) . . ? N23 Cr4 N20 90.1(3) . . ? N14 Cr4 N20 167.9(2) . . ? N17 Cr4 N20 88.9(3) . . ? N23 Cr4 Mn2 82.64(18) . . ? N14 Cr4 Mn2 83.50(16) . . ? N17 Cr4 Mn2 84.83(17) . . ? N20 Cr4 Mn2 84.61(16) . . ? N17 Cr4A N14 88.9(3) . . ? N17 Cr4A Cr3A 94.6(2) . . ? N14 Cr4A Cr3A 93.30(19) . . ? N17 Cr4A N23 172.4(2) . . ? N14 Cr4A N23 90.2(3) . . ? Cr3A Cr4A N23 92.98(19) . . ? N17 Cr4A N20 89.8(3) . . ? N14 Cr4A N20 171.9(2) . . ? Cr3A Cr4A N20 94.75(19) . . ? N23 Cr4A N20 90.1(3) . . ? N17 Cr4A Cr3 86.84(18) . . ? N14 Cr4A Cr3 85.98(17) . . ? Cr3A Cr4A Cr3 178.40(19) . . ? N23 Cr4A Cr3 85.60(18) . . ? N20 Cr4A Cr3 85.99(18) . . ? N17 Cr4A Mn2A 85.53(18) . . ? N14 Cr4A Mn2A 86.89(17) . . ? Cr3A Cr4A Mn2A 179.8(2) . . ? N23 Cr4A Mn2A 86.93(18) . . ? N20 Cr4A Mn2A 85.06(18) . . ? Cr3 Cr4A Mn2A 1.62(11) . . ? O8 S3 O9 116.5(4) . . ? O8 S3 O7 113.1(4) . . ? O9 S3 O7 113.3(3) . . ? O8 S3 C83 105.8(5) . . ? O9 S3 C83 105.0(4) . . ? O7 S3 C83 101.1(3) . . ? F9 C83 F8 107.7(8) . . ? F9 C83 F7 106.4(8) . . ? F8 C83 F7 108.1(8) . . ? F9 C83 S3 112.9(6) . . ? F8 C83 S3 111.4(6) . . ? F7 C83 S3 110.1(6) . . ? O12 S4 O11 113.9(6) . . ? O12 S4 O10 113.1(5) . . ? O11 S4 O10 117.2(4) . . ? O12 S4 C84 104.0(5) . . ? O11 S4 C84 105.6(4) . . ? O10 S4 C84 100.8(3) . . ? F11 C84 F10 110.7(8) . . ? F11 C84 F12 104.9(8) . . ? F10 C84 F12 109.2(7) . . ? F11 C84 S4 110.6(6) . . ? F10 C84 S4 111.6(6) . . ? F12 C84 S4 109.7(5) . . ? O11A S4A O12A 119.8(12) . . ? O11A S4A O10 109.8(9) . . ? O12A S4A O10 117.6(10) . . ? O11A S4A C84A 106.2(9) . . ? O12A S4A C84A 101.6(9) . . ? O10 S4A C84A 98.4(6) . . ? F11A C84A F10A 113.2(17) . . ? F11A C84A F12A 106.6(17) . . ? F10A C84A F12A 107.8(15) . . ? F11A C84A S4A 110.2(14) . . ? F10A C84A S4A 108.8(11) . . ? F12A C84A S4A 110.3(13) . . ? S3 O7 Mn2A 158.0(4) . . ? S3 O7 Cr3 160.2(4) . . ? S4A O10 S4 49.8(3) . . ? S4A O10 Mn2 155.8(4) . . ? S4 O10 Mn2 154.3(4) . . ? S4A O10 Cr3A 155.1(4) . . ? S4 O10 Cr3A 154.9(3) . . ? C45 N13 C41 119.5(6) . . ? C45 N13 Cr3 116.4(4) . . ? C41 N13 Cr3 123.4(5) . . ? C45 N13 Mn2A 126.6(4) . . ? C41 N13 Mn2A 113.5(4) . . ? C45 N14 C46 122.3(6) . . ? C45 N14 Cr4A 120.9(4) . . ? C46 N14 Cr4A 116.7(4) . . ? C45 N14 Cr4 112.9(4) . . ? C46 N14 Cr4 124.6(5) . . ? C46 N15 C50 119.1(6) . . ? C46 N15 Cr3A 115.8(4) . . ? C50 N15 Cr3A 125.0(5) . . ? C46 N15 Mn2 126.0(4) . . ? C50 N15 Mn2 114.9(4) . . ? C55 N16 C51 117.6(7) . . ? C55 N16 Mn2A 126.4(4) . . ? C51 N16 Mn2A 115.9(5) . . ? C55 N16 Cr3 116.3(4) . . ? C51 N16 Cr3 125.5(5) . . ? C56 N17 C55 124.2(6) . . ? C56 N17 Cr4A 114.6(4) . . ? C55 N17 Cr4A 121.2(5) . . ? C56 N17 Cr4 122.5(4) . . ? C55 N17 Cr4 112.7(4) . . ? C60 N18 C56 118.5(6) . . ? C60 N18 Cr3A 124.6(5) . . ? C56 N18 Cr3A 116.4(4) . . ? C60 N18 Mn2 114.8(5) . . ? C56 N18 Mn2 126.6(4) . . ? C61 N19 C65 120.7(7) . . ? C61 N19 Cr3 123.3(5) . . ? C65 N19 Cr3 116.0(5) . . ? C61 N19 Mn2A 114.0(5) . . ? C65 N19 Mn2A 125.2(5) . . ? C66 N20 C65 123.5(6) . . ? C66 N20 Cr4A 113.8(4) . . ? C65 N20 Cr4A 122.7(5) . . ? C66 N20 Cr4 122.4(5) . . ? C65 N20 Cr4 113.9(5) . . ? C66 N21 C70 119.5(6) . . ? C66 N21 Cr3A 116.1(4) . . ? C70 N21 Cr3A 124.1(5) . . ? C66 N21 Mn2 126.1(4) . . ? C70 N21 Mn2 114.4(5) . . ? C75 N22 C71 118.0(6) . . ? C75 N22 Cr3 115.8(4) . . ? C71 N22 Cr3 126.1(5) . . ? C75 N22 Mn2A 125.4(4) . . ? C71 N22 Mn2A 116.6(4) . . ? C75 N23 C76 120.3(6) . . ? C75 N23 Cr4 114.4(4) . . ? C76 N23 Cr4 125.0(5) . . ? C75 N23 Cr4A 123.0(4) . . ? C76 N23 Cr4A 116.7(4) . . ? C80 N24 C76 117.1(6) . . ? C80 N24 Mn2 117.1(5) . . ? C76 N24 Mn2 125.7(4) . . ? C80 N24 Cr3A 127.2(5) . . ? C76 N24 Cr3A 115.1(4) . . ? N13 C41 C42 123.7(7) . . ? N13 C41 H41 118.1 . . ? C42 C41 H41 118.1 . . ? C41 C42 C43 116.1(7) . . ? C41 C42 H42 122.0 . . ? C43 C42 H42 122.0 . . ? C44 C43 C42 120.9(7) . . ? C44 C43 H43 119.5 . . ? C42 C43 H43 119.5 . . ? C43 C44 C45 118.5(6) . . ? C43 C44 H44 120.8 . . ? C45 C44 H44 120.8 . . ? N13 C45 N14 114.7(6) . . ? N13 C45 C44 121.3(6) . . ? N14 C45 C44 123.7(6) . . ? N15 C46 N14 114.3(6) . . ? N15 C46 C47 120.8(6) . . ? N14 C46 C47 124.5(6) . . ? C48 C47 C46 119.5(6) . . ? C48 C47 H47 120.2 . . ? C46 C47 H47 120.2 . . ? C47 C48 C49 119.4(7) . . ? C47 C48 H48 120.3 . . ? C49 C48 H48 120.3 . . ? C50 C49 C48 118.0(6) . . ? C50 C49 H49 121.0 . . ? C48 C49 H49 121.0 . . ? C49 C50 N15 122.9(6) . . ? C49 C50 H50 118.5 . . ? N15 C50 H50 118.5 . . ? N16 C51 C52 122.3(8) . . ? N16 C51 H51 118.9 . . ? C52 C51 H51 118.9 . . ? C51 C52 C53 119.3(8) . . ? C51 C52 H52 120.4 . . ? C53 C52 H52 120.4 . . ? C54 C53 C52 119.5(9) . . ? C54 C53 H53 120.2 . . ? C52 C53 H53 120.2 . . ? C53 C54 C55 117.3(8) . . ? C53 C54 H54 121.4 . . ? C55 C54 H54 121.4 . . ? N16 C55 N17 115.3(6) . . ? N16 C55 C54 123.3(6) . . ? N17 C55 C54 121.3(6) . . ? N18 C56 C57 119.9(6) . . ? N18 C56 N17 114.0(6) . . ? C57 C56 N17 125.9(6) . . ? C56 C57 C58 120.7(7) . . ? C56 C57 H57 119.7 . . ? C58 C57 H57 119.7 . . ? C59 C58 C57 119.2(7) . . ? C59 C58 H58 120.4 . . ? C57 C58 H58 120.4 . . ? C58 C59 C60 119.0(7) . . ? C58 C59 H59 120.5 . . ? C60 C59 H59 120.5 . . ? N18 C60 C59 122.6(7) . . ? N18 C60 H60 118.7 . . ? C59 C60 H60 118.7 . . ? C62 C61 N19 119.8(8) . . ? C62 C61 H61 120.1 . . ? N19 C61 H61 120.1 . . ? C61 C62 C63 122.0(8) . . ? C61 C62 H62 119.0 . . ? C63 C62 H62 119.0 . . ? C62 C63 C64 117.8(9) . . ? C62 C63 H63 121.1 . . ? C64 C63 H63 121.1 . . ? C63 C64 C65 121.2(8) . . ? C63 C64 H64 119.4 . . ? C65 C64 H64 119.4 . . ? N19 C65 C64 118.1(7) . . ? N19 C65 N20 114.7(7) . . ? C64 C65 N20 127.0(7) . . ? N20 C66 N21 116.6(6) . . ? N20 C66 C67 125.1(7) . . ? N21 C66 C67 118.0(6) . . ? C68 C67 C66 119.7(8) . . ? C68 C67 H67 120.1 . . ? C66 C67 H67 120.1 . . ? C67 C68 C69 121.1(7) . . ? C67 C68 H68 119.5 . . ? C69 C68 H68 119.5 . . ? C70 C69 C68 118.1(7) . . ? C70 C69 H69 120.9 . . ? C68 C69 H69 120.9 . . ? C69 C70 N21 123.5(7) . . ? C69 C70 H70 118.3 . . ? N21 C70 H70 118.3 . . ? C72 C71 N22 123.1(7) . . ? C72 C71 H71 118.4 . . ? N22 C71 H71 118.4 . . ? C71 C72 C73 119.0(6) . . ? C71 C72 H72 120.5 . . ? C73 C72 H72 120.5 . . ? C74 C73 C72 118.8(7) . . ? C74 C73 H73 120.6 . . ? C72 C73 H73 120.6 . . ? C73 C74 C75 119.8(6) . . ? C73 C74 H74 120.1 . . ? C75 C74 H74 120.1 . . ? N23 C75 N22 114.6(6) . . ? N23 C75 C74 124.2(5) . . ? N22 C75 C74 121.1(5) . . ? N23 C76 N24 114.1(6) . . ? N23 C76 C77 126.0(6) . . ? N24 C76 C77 119.7(6) . . ? C78 C77 C76 120.3(7) . . ? C78 C77 H77 119.9 . . ? C76 C77 H77 119.9 . . ? C79 C78 C77 119.7(7) . . ? C79 C78 H78 120.1 . . ? C77 C78 H78 120.1 . . ? C78 C79 C80 118.8(7) . . ? C78 C79 H79 120.6 . . ? C80 C79 H79 120.6 . . ? N24 C80 C79 124.3(7) . . ? N24 C80 H80 117.9 . . ? C79 C80 H80 117.9 . . ? Cl2 C85 Cl1 112.1(6) . . ? Cl2 C85 H85A 109.2 . . ? Cl1 C85 H85A 109.2 . . ? Cl2 C85 H85B 109.2 . . ? Cl1 C85 H85B 109.2 . . ? H85A C85 H85B 107.9 . . ? Cl4 C86 Cl3 121(3) . . ? Cl4 C86 H86A 107.0 . . ? Cl3 C86 H86A 107.0 . . ? Cl4 C86 H86B 107.0 . . ? Cl3 C86 H86B 107.0 . . ? H86A C86 H86B 106.7 . . ? 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 N6 Cr1 Cr2 N2 -114.2(2) . . . . ? N9 Cr1 Cr2 N2 153.6(2) . . . . ? N3 Cr1 Cr2 N2 -22.1(2) . . . . ? N12 Cr1 Cr2 N2 65.0(2) . . . . ? N6 Cr1 Cr2 N5 -23.6(2) . . . . ? N9 Cr1 Cr2 N5 -115.7(2) . . . . ? N3 Cr1 Cr2 N5 68.5(2) . . . . ? N12 Cr1 Cr2 N5 155.6(2) . . . . ? N6 Cr1 Cr2 N11 157.2(2) . . . . ? N9 Cr1 Cr2 N11 65.0(2) . . . . ? N3 Cr1 Cr2 N11 -110.7(2) . . . . ? N12 Cr1 Cr2 N11 -23.6(2) . . . . ? N6 Cr1 Cr2 N8 67.0(2) . . . . ? N9 Cr1 Cr2 N8 -25.2(2) . . . . ? N3 Cr1 Cr2 N8 159.0(2) . . . . ? N12 Cr1 Cr2 N8 -113.9(2) . . . . ? N1 Mn1 Cr2 N2 -20.7(3) . . . . ? N4 Mn1 Cr2 N2 67.6(3) . . . . ? N7 Mn1 Cr2 N2 158.3(3) . . . . ? N10 Mn1 Cr2 N2 -109.5(3) . . . . ? N1 Mn1 Cr2 N5 -111.4(2) . . . . ? N4 Mn1 Cr2 N5 -23.1(3) . . . . ? N7 Mn1 Cr2 N5 67.6(2) . . . . ? N10 Mn1 Cr2 N5 159.8(2) . . . . ? N1 Mn1 Cr2 N11 67.8(2) . . . . ? N4 Mn1 Cr2 N11 156.1(3) . . . . ? N7 Mn1 Cr2 N11 -113.2(2) . . . . ? N10 Mn1 Cr2 N11 -21.0(2) . . . . ? N1 Mn1 Cr2 N8 158.0(2) . . . . ? N4 Mn1 Cr2 N8 -113.7(2) . . . . ? N7 Mn1 Cr2 N8 -23.0(2) . . . . ? N10 Mn1 Cr2 N8 69.2(2) . . . . ? N7 Cr1A Cr2A N2 156.9(3) . . . . ? N1 Cr1A Cr2A N2 -20.6(3) . . . . ? N10 Cr1A Cr2A N2 -109.8(3) . . . . ? N4 Cr1A Cr2A N2 66.7(3) . . . . ? N7 Cr1A Cr2A N11 -113.2(3) . . . . ? N1 Cr1A Cr2A N11 69.3(3) . . . . ? N10 Cr1A Cr2A N11 -19.9(3) . . . . ? N4 Cr1A Cr2A N11 156.6(3) . . . . ? N7 Cr1A Cr2A N5 66.2(3) . . . . ? N1 Cr1A Cr2A N5 -111.3(3) . . . . ? N10 Cr1A Cr2A N5 159.5(3) . . . . ? N4 Cr1A Cr2A N5 -24.0(3) . . . . ? N7 Cr1A Cr2A N8 -23.1(3) . . . . ? N1 Cr1A Cr2A N8 159.4(2) . . . . ? N10 Cr1A Cr2A N8 70.2(2) . . . . ? N4 Cr1A Cr2A N8 -113.3(2) . . . . ? N12 Mn1A Cr2A N2 65.9(2) . . . . ? N3 Mn1A Cr2A N2 -22.6(2) . . . . ? N9 Mn1A Cr2A N2 155.2(3) . . . . ? N6 Mn1A Cr2A N2 -114.0(2) . . . . ? N12 Mn1A Cr2A N11 -23.8(2) . . . . ? N3 Mn1A Cr2A N11 -112.3(2) . . . . ? N9 Mn1A Cr2A N11 65.5(2) . . . . ? N6 Mn1A Cr2A N11 156.3(2) . . . . ? N12 Mn1A Cr2A N5 156.5(2) . . . . ? N3 Mn1A Cr2A N5 68.1(2) . . . . ? N9 Mn1A Cr2A N5 -114.2(2) . . . . ? N6 Mn1A Cr2A N5 -23.4(2) . . . . ? N12 Mn1A Cr2A N8 -114.0(2) . . . . ? N3 Mn1A Cr2A N8 157.5(2) . . . . ? N9 Mn1A Cr2A N8 -24.7(2) . . . . ? N6 Mn1A Cr2A N8 66.1(2) . . . . ? O2 S1 O1 Mn1 41.7(12) . . . . ? O3 S1 O1 Mn1 -95.6(11) . . . . ? C81 S1 O1 Mn1 154.0(11) . . . . ? O2 S1 O1 Cr1A 39.9(12) . . . . ? O3 S1 O1 Cr1A -97.4(11) . . . . ? C81 S1 O1 Cr1A 152.2(11) . . . . ? N1 Mn1 O1 S1 99.0(11) . . . . ? N4 Mn1 O1 S1 9.6(12) . . . . ? N7 Mn1 O1 S1 -81.8(11) . . . . ? N10 Mn1 O1 S1 -172.9(11) . . . . ? N1 Mn1 O1 Cr1A -106(4) . . . . ? N4 Mn1 O1 Cr1A 165(4) . . . . ? N7 Mn1 O1 Cr1A 73(4) . . . . ? N10 Mn1 O1 Cr1A -18(4) . . . . ? N7 Cr1A O1 S1 -78.4(11) . . . . ? N1 Cr1A O1 S1 98.9(11) . . . . ? N10 Cr1A O1 S1 -171.8(11) . . . . ? N4 Cr1A O1 S1 11.7(11) . . . . ? N7 Cr1A O1 Mn1 -105(4) . . . . ? N1 Cr1A O1 Mn1 72(4) . . . . ? N10 Cr1A O1 Mn1 162(4) . . . . ? N4 Cr1A O1 Mn1 -15(4) . . . . ? O5 S2 O4 Mn1A -68.5(11) . . . . ? O6 S2 O4 Mn1A 68.7(11) . . . . ? C82 S2 O4 Mn1A -178.3(10) . . . . ? N12 Mn1A O4 S2 113.0(10) . . . . ? N3 Mn1A O4 S2 -158.7(10) . . . . ? N9 Mn1A O4 S2 23.4(10) . . . . ? N6 Mn1A O4 S2 -67.7(10) . . . . ? Cr2A Cr1A N1 C5 15.7(5) . . . . ? N10 Cr1A N1 C5 105.7(5) . . . . ? N4 Cr1A N1 C5 -74.5(5) . . . . ? O1 Cr1A N1 C5 -166.8(5) . . . . ? Cr2A Cr1A N1 C1 -155.1(6) . . . . ? N10 Cr1A N1 C1 -65.1(6) . . . . ? N4 Cr1A N1 C1 114.8(6) . . . . ? O1 Cr1A N1 C1 22.5(6) . . . . ? Cr2A Cr1A N1 Mn1 175.8(6) . . . . ? N10 Cr1A N1 Mn1 -94.2(6) . . . . ? N4 Cr1A N1 Mn1 85.6(5) . . . . ? O1 Cr1A N1 Mn1 -6.7(5) . . . . ? O1 Mn1 N1 C5 -165.9(6) . . . . ? N4 Mn1 N1 C5 -60.8(6) . . . . ? N7 Mn1 N1 C5 16.1(11) . . . . ? N10 Mn1 N1 C5 97.1(6) . . . . ? Cr2 Mn1 N1 C5 18.7(6) . . . . ? O1 Mn1 N1 C1 17.6(6) . . . . ? N4 Mn1 N1 C1 122.7(6) . . . . ? N7 Mn1 N1 C1 -160.5(7) . . . . ? N10 Mn1 N1 C1 -79.4(6) . . . . ? Cr2 Mn1 N1 C1 -157.9(6) . . . . ? O1 Mn1 N1 Cr1A 171.6(6) . . . . ? N4 Mn1 N1 Cr1A -83.3(5) . . . . ? N7 Mn1 N1 Cr1A -6.4(7) . . . . ? N10 Mn1 N1 Cr1A 74.6(5) . . . . ? Cr2 Mn1 N1 Cr1A -3.9(5) . . . . ? Cr1A Cr2A N2 C5 31.3(5) . . . . ? N11 Cr2A N2 C5 -65.4(5) . . . . ? N5 Cr2A N2 C5 125.8(5) . . . . ? N8 Cr2A N2 C5 -148.7(15) . . . . ? Mn1A Cr2A N2 C5 -149.4(5) . . . . ? Cr1A Cr2A N2 C6 -142.8(5) . . . . ? N11 Cr2A N2 C6 120.5(5) . . . . ? N5 Cr2A N2 C6 -48.4(5) . . . . ? N8 Cr2A N2 C6 37(2) . . . . ? Mn1A Cr2A N2 C6 36.5(5) . . . . ? Cr1A Cr2A N2 Cr2 -176.3(8) . . . . ? N11 Cr2A N2 Cr2 87.0(7) . . . . ? N5 Cr2A N2 Cr2 -81.8(7) . . . . ? N8 Cr2A N2 Cr2 3.7(15) . . . . ? Mn1A Cr2A N2 Cr2 3.0(7) . . . . ? Cr1 Cr2 N2 C5 -146.8(5) . . . . ? N5 Cr2 N2 C5 118.4(6) . . . . ? N11 Cr2 N2 C5 -52.6(6) . . . . ? N8 Cr2 N2 C5 27(2) . . . . ? Mn1 Cr2 N2 C5 34.1(5) . . . . ? Cr1 Cr2 N2 C6 33.2(5) . . . . ? N5 Cr2 N2 C6 -61.6(5) . . . . ? N11 Cr2 N2 C6 127.4(5) . . . . ? N8 Cr2 N2 C6 -153.4(15) . . . . ? Mn1 Cr2 N2 C6 -145.9(5) . . . . ? Cr1 Cr2 N2 Cr2A -177.2(8) . . . . ? N5 Cr2 N2 Cr2A 88.0(7) . . . . ? N11 Cr2 N2 Cr2A -83.0(7) . . . . ? N8 Cr2 N2 Cr2A -3.8(15) . . . . ? Mn1 Cr2 N2 Cr2A 3.7(7) . . . . ? Cr2 Cr1 N3 C6 18.1(5) . . . . ? N6 Cr1 N3 C6 109.0(5) . . . . ? N12 Cr1 N3 C6 -72.8(5) . . . . ? Cr2 Cr1 N3 C10 -155.6(5) . . . . ? N6 Cr1 N3 C10 -64.6(5) . . . . ? N12 Cr1 N3 C10 113.5(5) . . . . ? Cr2 Cr1 N3 Mn1A 174.8(5) . . . . ? N6 Cr1 N3 Mn1A -94.2(5) . . . . ? N12 Cr1 N3 Mn1A 83.9(5) . . . . ? O4 Mn1A N3 C6 -159.0(5) . . . . ? N12 Mn1A N3 C6 -58.9(5) . . . . ? N9 Mn1A N3 C6 15.6(10) . . . . ? N6 Mn1A N3 C6 100.7(5) . . . . ? Cr2A Mn1A N3 C6 21.4(5) . . . . ? O4 Mn1A N3 C10 21.4(5) . . . . ? N12 Mn1A N3 C10 121.5(5) . . . . ? N9 Mn1A N3 C10 -164.1(6) . . . . ? N6 Mn1A N3 C10 -79.0(5) . . . . ? Cr2A Mn1A N3 C10 -158.3(5) . . . . ? O4 Mn1A N3 Cr1 174.6(6) . . . . ? N12 Mn1A N3 Cr1 -85.3(5) . . . . ? N9 Mn1A N3 Cr1 -10.8(6) . . . . ? N6 Mn1A N3 Cr1 74.3(5) . . . . ? Cr2A Mn1A N3 Cr1 -5.0(4) . . . . ? Cr2A Cr1A N4 C11 -151.2(6) . . . . ? N7 Cr1A N4 C11 117.4(6) . . . . ? N1 Cr1A N4 C11 -60.9(6) . . . . ? O1 Cr1A N4 C11 28.1(6) . . . . ? Cr2A Cr1A N4 C15 21.4(5) . . . . ? N7 Cr1A N4 C15 -70.0(5) . . . . ? N1 Cr1A N4 C15 111.7(5) . . . . ? O1 Cr1A N4 C15 -159.3(5) . . . . ? Cr2A Cr1A N4 Mn1 -177.5(6) . . . . ? N7 Cr1A N4 Mn1 91.1(6) . . . . ? N1 Cr1A N4 Mn1 -87.2(6) . . . . ? O1 Cr1A N4 Mn1 1.8(5) . . . . ? O1 Mn1 N4 C11 25.7(6) . . . . ? N1 Mn1 N4 C11 -75.0(6) . . . . ? N7 Mn1 N4 C11 126.2(5) . . . . ? N10 Mn1 N4 C11 -147.9(7) . . . . ? Cr2 Mn1 N4 C11 -155.2(6) . . . . ? O1 Mn1 N4 C15 -156.5(6) . . . . ? N1 Mn1 N4 C15 102.8(6) . . . . ? N7 Mn1 N4 C15 -56.0(6) . . . . ? N10 Mn1 N4 C15 29.9(10) . . . . ? Cr2 Mn1 N4 C15 22.6(5) . . . . ? O1 Mn1 N4 Cr1A -177.7(7) . . . . ? N1 Mn1 N4 Cr1A 81.5(6) . . . . ? N7 Mn1 N4 Cr1A -77.3(6) . . . . ? N10 Mn1 N4 Cr1A 8.6(7) . . . . ? Cr2 Mn1 N4 Cr1A 1.4(5) . . . . ? Cr1 Cr2 N5 C15 -143.0(5) . . . . ? N2 Cr2 N5 C15 -47.0(6) . . . . ? N8 Cr2 N5 C15 122.9(6) . . . . ? Mn1 Cr2 N5 C15 37.3(6) . . . . ? Cr1 Cr2 N5 C16 32.6(5) . . . . ? N2 Cr2 N5 C16 128.6(5) . . . . ? N8 Cr2 N5 C16 -61.5(5) . . . . ? Mn1 Cr2 N5 C16 -147.2(5) . . . . ? Cr1 Cr2 N5 Cr2A -176.9(8) . . . . ? N2 Cr2 N5 Cr2A -80.9(7) . . . . ? N8 Cr2 N5 Cr2A 89.0(7) . . . . ? Mn1 Cr2 N5 Cr2A 3.3(7) . . . . ? Cr1A Cr2A N5 C15 35.3(5) . . . . ? N2 Cr2A N5 C15 -60.5(5) . . . . ? N11 Cr2A N5 C15 -147.8(14) . . . . ? N8 Cr2A N5 C15 129.7(5) . . . . ? Mn1A Cr2A N5 C15 -145.9(5) . . . . ? Cr1A Cr2A N5 C16 -143.2(5) . . . . ? N2 Cr2A N5 C16 121.0(5) . . . . ? N11 Cr2A N5 C16 33.7(18) . . . . ? N8 Cr2A N5 C16 -48.8(5) . . . . ? Mn1A Cr2A N5 C16 35.5(5) . . . . ? Cr1A Cr2A N5 Cr2 -175.4(8) . . . . ? N2 Cr2A N5 Cr2 88.7(7) . . . . ? N11 Cr2A N5 Cr2 1.4(13) . . . . ? N8 Cr2A N5 Cr2 -81.0(7) . . . . ? Mn1A Cr2A N5 Cr2 3.3(7) . . . . ? Cr2 Cr1 N6 C20 -151.7(5) . . . . ? N9 Cr1 N6 C20 -60.8(5) . . . . ? N3 Cr1 N6 C20 118.5(5) . . . . ? Cr2 Cr1 N6 C16 20.9(4) . . . . ? N9 Cr1 N6 C16 111.8(4) . . . . ? N3 Cr1 N6 C16 -68.9(4) . . . . ? Cr2 Cr1 N6 Mn1A 178.0(6) . . . . ? N9 Cr1 N6 Mn1A -91.1(5) . . . . ? N3 Cr1 N6 Mn1A 88.2(5) . . . . ? O4 Mn1A N6 C20 26.7(5) . . . . ? N12 Mn1A N6 C20 -155.1(6) . . . . ? N3 Mn1A N6 C20 126.8(4) . . . . ? N9 Mn1A N6 C20 -75.3(4) . . . . ? Cr2A Mn1A N6 C20 -154.8(4) . . . . ? O4 Mn1A N6 C16 -154.9(5) . . . . ? N12 Mn1A N6 C16 23.3(9) . . . . ? N3 Mn1A N6 C16 -54.8(5) . . . . ? N9 Mn1A N6 C16 103.1(5) . . . . ? Cr2A Mn1A N6 C16 23.6(5) . . . . ? N12 Mn1A N6 Cr1 -2.2(6) . . . . ? N3 Mn1A N6 Cr1 -80.3(5) . . . . ? N9 Mn1A N6 Cr1 77.6(5) . . . . ? Cr2A Mn1A N6 Cr1 -1.9(5) . . . . ? Cr2A Cr1A N7 C21 -151.6(6) . . . . ? N10 Cr1A N7 C21 118.3(6) . . . . ? N4 Cr1A N7 C21 -61.4(6) . . . . ? O1 Cr1A N7 C21 30.9(6) . . . . ? Cr2A Cr1A N7 C25 19.3(5) . . . . ? N10 Cr1A N7 C25 -70.8(5) . . . . ? N4 Cr1A N7 C25 109.5(5) . . . . ? O1 Cr1A N7 C25 -158.2(5) . . . . ? Cr2A Cr1A N7 Mn1 -175.7(6) . . . . ? N10 Cr1A N7 Mn1 94.3(6) . . . . ? N4 Cr1A N7 Mn1 -85.5(6) . . . . ? O1 Cr1A N7 Mn1 6.8(5) . . . . ? O1 Mn1 N7 C21 29.9(5) . . . . ? N1 Mn1 N7 C21 -152.0(7) . . . . ? N4 Mn1 N7 C21 -75.6(5) . . . . ? N10 Mn1 N7 C21 127.5(5) . . . . ? Cr2 Mn1 N7 C21 -154.6(5) . . . . ? O1 Mn1 N7 C25 -154.6(6) . . . . ? N1 Mn1 N7 C25 23.4(11) . . . . ? N4 Mn1 N7 C25 99.9(6) . . . . ? N10 Mn1 N7 C25 -57.0(6) . . . . ? Cr2 Mn1 N7 C25 20.9(5) . . . . ? O1 Mn1 N7 Cr1A -171.6(6) . . . . ? N1 Mn1 N7 Cr1A 6.5(7) . . . . ? N4 Mn1 N7 Cr1A 83.0(5) . . . . ? N10 Mn1 N7 Cr1A -74.0(5) . . . . ? Cr2 Mn1 N7 Cr1A 3.9(5) . . . . ? Cr1 Cr2 N8 C26 33.2(5) . . . . ? N2 Cr2 N8 C26 -140.2(15) . . . . ? N5 Cr2 N8 C26 128.0(5) . . . . ? N11 Cr2 N8 C26 -61.2(5) . . . . ? Mn1 Cr2 N8 C26 -147.7(4) . . . . ? Cr1 Cr2 N8 C25 -142.1(5) . . . . ? N2 Cr2 N8 C25 44.5(19) . . . . ? N5 Cr2 N8 C25 -47.3(5) . . . . ? N11 Cr2 N8 C25 123.5(5) . . . . ? Mn1 Cr2 N8 C25 37.0(5) . . . . ? Cr1 Cr2 N8 Cr2A 177.2(8) . . . . ? N2 Cr2 N8 Cr2A 3.7(15) . . . . ? N5 Cr2 N8 Cr2A -88.1(7) . . . . ? N11 Cr2 N8 Cr2A 82.8(7) . . . . ? Mn1 Cr2 N8 Cr2A -3.8(7) . . . . ? Cr1A Cr2A N8 C26 -144.4(5) . . . . ? N2 Cr2A N8 C26 35.6(19) . . . . ? N11 Cr2A N8 C26 -47.7(5) . . . . ? N5 Cr2A N8 C26 121.2(5) . . . . ? Mn1A Cr2A N8 C26 36.3(5) . . . . ? Cr1A Cr2A N8 C25 33.7(5) . . . . ? N2 Cr2A N8 C25 -146.3(15) . . . . ? N11 Cr2A N8 C25 130.4(5) . . . . ? N5 Cr2A N8 C25 -60.7(5) . . . . ? Mn1A Cr2A N8 C25 -145.6(4) . . . . ? Cr1A Cr2A N8 Cr2 176.2(8) . . . . ? N2 Cr2A N8 Cr2 -3.7(15) . . . . ? N11 Cr2A N8 Cr2 -87.0(7) . . . . ? N5 Cr2A N8 Cr2 81.9(7) . . . . ? Mn1A Cr2A N8 Cr2 -3.1(7) . . . . ? Cr2 Cr1 N9 C30 -149.1(5) . . . . ? N6 Cr1 N9 C30 119.8(5) . . . . ? N12 Cr1 N9 C30 -58.3(5) . . . . ? Cr2 Cr1 N9 C26 24.8(4) . . . . ? N6 Cr1 N9 C26 -66.2(4) . . . . ? N12 Cr1 N9 C26 115.7(4) . . . . ? Cr2 Cr1 N9 Mn1A -174.7(5) . . . . ? N6 Cr1 N9 Mn1A 94.3(5) . . . . ? N12 Cr1 N9 Mn1A -83.8(5) . . . . ? O4 Mn1A N9 C30 28.1(5) . . . . ? N12 Mn1A N9 C30 -72.1(5) . . . . ? N3 Mn1A N9 C30 -146.4(6) . . . . ? N6 Mn1A N9 C30 128.4(5) . . . . ? Cr2A Mn1A N9 C30 -152.2(5) . . . . ? O4 Mn1A N9 C26 -152.8(5) . . . . ? N12 Mn1A N9 C26 106.9(5) . . . . ? N3 Mn1A N9 C26 32.7(9) . . . . ? N6 Mn1A N9 C26 -52.5(5) . . . . ? Cr2A Mn1A N9 C26 26.9(5) . . . . ? O4 Mn1A N9 Cr1 -174.6(6) . . . . ? N12 Mn1A N9 Cr1 85.2(5) . . . . ? N3 Mn1A N9 Cr1 10.9(6) . . . . ? N6 Mn1A N9 Cr1 -74.3(5) . . . . ? Cr2A Mn1A N9 Cr1 5.1(4) . . . . ? Cr2A Cr1A N10 C31 -162.2(6) . . . . ? N7 Cr1A N10 C31 -70.8(6) . . . . ? N1 Cr1A N10 C31 107.5(6) . . . . ? O1 Cr1A N10 C31 18.3(6) . . . . ? Cr2A Cr1A N10 C35 16.8(5) . . . . ? N7 Cr1A N10 C35 108.2(5) . . . . ? N1 Cr1A N10 C35 -73.5(5) . . . . ? O1 Cr1A N10 C35 -162.7(5) . . . . ? Cr2A Cr1A N10 Mn1 177.3(6) . . . . ? N7 Cr1A N10 Mn1 -91.3(6) . . . . ? N1 Cr1A N10 Mn1 87.0(6) . . . . ? O1 Cr1A N10 Mn1 -2.2(5) . . . . ? O1 Mn1 N10 C31 15.6(5) . . . . ? N1 Mn1 N10 C31 116.6(5) . . . . ? N4 Mn1 N10 C31 -170.5(6) . . . . ? N7 Mn1 N10 C31 -84.9(5) . . . . ? Cr2 Mn1 N10 C31 -163.3(5) . . . . ? O1 Mn1 N10 C35 -160.6(6) . . . . ? N1 Mn1 N10 C35 -59.6(6) . . . . ? N4 Mn1 N10 C35 13.2(10) . . . . ? N7 Mn1 N10 C35 98.8(6) . . . . ? Cr2 Mn1 N10 C35 20.5(5) . . . . ? O1 Mn1 N10 Cr1A 177.3(7) . . . . ? N1 Mn1 N10 Cr1A -81.7(6) . . . . ? N4 Mn1 N10 Cr1A -8.9(7) . . . . ? N7 Mn1 N10 Cr1A 76.7(6) . . . . ? Cr2 Mn1 N10 Cr1A -1.6(5) . . . . ? Cr1A Cr2A N11 C36 -145.3(5) . . . . ? N2 Cr2A N11 C36 -49.6(5) . . . . ? N5 Cr2A N11 C36 37.8(18) . . . . ? N8 Cr2A N11 C36 120.2(5) . . . . ? Mn1A Cr2A N11 C36 35.9(5) . . . . ? Cr1A Cr2A N11 C35 28.6(5) . . . . ? N2 Cr2A N11 C35 124.3(5) . . . . ? N5 Cr2A N11 C35 -148.3(14) . . . . ? N8 Cr2A N11 C35 -65.8(5) . . . . ? Mn1A Cr2A N11 C35 -150.2(5) . . . . ? Cr1A Cr2A N11 Cr2 175.4(8) . . . . ? N2 Cr2A N11 Cr2 -88.8(7) . . . . ? N5 Cr2A N11 Cr2 -1.4(13) . . . . ? N8 Cr2A N11 Cr2 81.0(7) . . . . ? Mn1A Cr2A N11 Cr2 -3.3(7) . . . . ? Cr1 Cr2 N11 C36 32.7(5) . . . . ? N2 Cr2 N11 C36 -63.1(5) . . . . ? N8 Cr2 N11 C36 126.8(5) . . . . ? Mn1 Cr2 N11 C36 -147.5(5) . . . . ? Cr1 Cr2 N11 C35 -146.8(5) . . . . ? N2 Cr2 N11 C35 117.4(5) . . . . ? N8 Cr2 N11 C35 -52.7(5) . . . . ? Mn1 Cr2 N11 C35 33.0(5) . . . . ? Cr1 Cr2 N11 Cr2A 176.9(8) . . . . ? N2 Cr2 N11 Cr2A 81.1(7) . . . . ? N8 Cr2 N11 Cr2A -89.0(7) . . . . ? Mn1 Cr2 N11 Cr2A -3.3(7) . . . . ? N3 Mn1A N12 C36 103.0(5) . . . . ? N9 Mn1A N12 C36 -55.6(5) . . . . ? N6 Mn1A N12 C36 24.4(10) . . . . ? Cr2A Mn1A N12 C36 24.1(5) . . . . ? O4 Mn1A N12 C40 20.1(5) . . . . ? N3 Mn1A N12 C40 -79.5(4) . . . . ? N9 Mn1A N12 C40 121.8(5) . . . . ? N6 Mn1A N12 C40 -158.1(6) . . . . ? Cr2A Mn1A N12 C40 -158.4(4) . . . . ? N3 Mn1A N12 Cr1 80.8(5) . . . . ? N9 Mn1A N12 Cr1 -77.9(5) . . . . ? N6 Mn1A N12 Cr1 2.1(6) . . . . ? Cr2A Mn1A N12 Cr1 1.9(5) . . . . ? Cr2 Cr1 N12 C36 21.8(5) . . . . ? N9 Cr1 N12 C36 -69.0(5) . . . . ? N3 Cr1 N12 C36 111.5(5) . . . . ? Cr2 Cr1 N12 C40 -156.0(5) . . . . ? N9 Cr1 N12 C40 113.2(5) . . . . ? N3 Cr1 N12 C40 -66.3(5) . . . . ? Cr2 Cr1 N12 Mn1A -178.1(6) . . . . ? N9 Cr1 N12 Mn1A 91.1(5) . . . . ? N3 Cr1 N12 Mn1A -88.4(5) . . . . ? C5 N1 C1 C2 3.4(13) . . . . ? Cr1A N1 C1 C2 174.0(9) . . . . ? Mn1 N1 C1 C2 -179.7(9) . . . . ? N1 C1 C2 C3 -8.3(16) . . . . ? C1 C2 C3 C4 9.3(16) . . . . ? C2 C3 C4 C5 -5.8(16) . . . . ? C1 N1 C5 N2 175.3(7) . . . . ? Cr1A N1 C5 N2 3.8(8) . . . . ? Mn1 N1 C5 N2 -1.2(9) . . . . ? C1 N1 C5 C4 1.0(11) . . . . ? Cr1A N1 C5 C4 -170.5(7) . . . . ? Mn1 N1 C5 C4 -175.5(6) . . . . ? C6 N2 C5 N1 151.0(6) . . . . ? Cr2A N2 C5 N1 -23.2(8) . . . . ? Cr2 N2 C5 N1 -29.0(8) . . . . ? C6 N2 C5 C4 -34.7(11) . . . . ? Cr2A N2 C5 C4 151.0(7) . . . . ? Cr2 N2 C5 C4 145.3(7) . . . . ? C3 C4 C5 N1 0.5(14) . . . . ? C3 C4 C5 N2 -173.4(9) . . . . ? C10 N3 C6 C7 -2.2(10) . . . . ? Cr1 N3 C6 C7 -176.2(6) . . . . ? Mn1A N3 C6 C7 178.1(5) . . . . ? C10 N3 C6 N2 176.3(6) . . . . ? Cr1 N3 C6 N2 2.3(7) . . . . ? Mn1A N3 C6 N2 -3.4(8) . . . . ? C5 N2 C6 N3 157.0(6) . . . . ? Cr2A N2 C6 N3 -29.2(8) . . . . ? Cr2 N2 C6 N3 -23.0(7) . . . . ? C5 N2 C6 C7 -24.6(10) . . . . ? Cr2A N2 C6 C7 149.2(6) . . . . ? Cr2 N2 C6 C7 155.4(6) . . . . ? N3 C6 C7 C8 2.8(11) . . . . ? N2 C6 C7 C8 -175.4(7) . . . . ? C6 C7 C8 C9 -4.7(12) . . . . ? C7 C8 C9 C10 5.8(12) . . . . ? C6 N3 C10 C9 3.5(10) . . . . ? Cr1 N3 C10 C9 177.1(5) . . . . ? Mn1A N3 C10 C9 -176.8(6) . . . . ? C8 C9 C10 N3 -5.3(11) . . . . ? C15 N4 C11 C12 1.5(12) . . . . ? Cr1A N4 C11 C12 173.7(7) . . . . ? Mn1 N4 C11 C12 179.4(8) . . . . ? N4 C11 C12 C13 -3.4(16) . . . . ? C11 C12 C13 C14 3.3(17) . . . . ? C12 C13 C14 C15 -1.3(18) . . . . ? C16 N5 C15 C14 -32.9(13) . . . . ? Cr2 N5 C15 C14 142.3(8) . . . . ? Cr2A N5 C15 C14 148.6(8) . . . . ? C16 N5 C15 N4 155.7(6) . . . . ? Cr2 N5 C15 N4 -29.1(9) . . . . ? Cr2A N5 C15 N4 -22.9(8) . . . . ? C13 C14 C15 N5 -171.9(9) . . . . ? C13 C14 C15 N4 -0.7(15) . . . . ? C11 N4 C15 N5 173.1(7) . . . . ? Cr1A N4 C15 N5 0.0(8) . . . . ? Mn1 N4 C15 N5 -4.6(9) . . . . ? C11 N4 C15 C14 0.7(11) . . . . ? Cr1A N4 C15 C14 -172.4(7) . . . . ? Mn1 N4 C15 C14 -177.0(7) . . . . ? C20 N6 C16 N5 172.6(6) . . . . ? Cr1 N6 C16 N5 -0.4(7) . . . . ? Mn1A N6 C16 N5 -5.7(8) . . . . ? C20 N6 C16 C17 -1.3(9) . . . . ? Cr1 N6 C16 C17 -174.3(5) . . . . ? Mn1A N6 C16 C17 -179.7(5) . . . . ? C15 N5 C16 N6 154.5(6) . . . . ? Cr2 N5 C16 N6 -21.2(7) . . . . ? Cr2A N5 C16 N6 -27.1(8) . . . . ? C15 N5 C16 C17 -31.9(10) . . . . ? Cr2 N5 C16 C17 152.4(6) . . . . ? Cr2A N5 C16 C17 146.6(6) . . . . ? N6 C16 C17 C18 -0.6(10) . . . . ? N5 C16 C17 C18 -174.0(7) . . . . ? C16 C17 C18 C19 0.3(12) . . . . ? C17 C18 C19 C20 1.8(11) . . . . ? C16 N6 C20 C19 3.7(9) . . . . ? Cr1 N6 C20 C19 175.9(5) . . . . ? Mn1A N6 C20 C19 -177.8(5) . . . . ? C18 C19 C20 N6 -3.9(10) . . . . ? C25 N7 C21 C22 3.3(11) . . . . ? Cr1A N7 C21 C22 174.0(6) . . . . ? Mn1 N7 C21 C22 179.2(6) . . . . ? N7 C21 C22 C23 -6.1(13) . . . . ? C21 C22 C23 C24 5.7(13) . . . . ? C22 C23 C24 C25 -2.9(13) . . . . ? C26 N8 C25 N7 154.6(6) . . . . ? Cr2 N8 C25 N7 -30.6(8) . . . . ? Cr2A N8 C25 N7 -23.5(7) . . . . ? C26 N8 C25 C24 -31.5(10) . . . . ? Cr2 N8 C25 C24 143.4(6) . . . . ? Cr2A N8 C25 C24 150.5(6) . . . . ? C21 N7 C25 N8 173.8(6) . . . . ? Cr1A N7 C25 N8 2.3(7) . . . . ? Mn1 N7 C25 N8 -1.5(8) . . . . ? C21 N7 C25 C24 -0.5(10) . . . . ? Cr1A N7 C25 C24 -172.0(5) . . . . ? Mn1 N7 C25 C24 -175.8(5) . . . . ? C23 C24 C25 N8 -173.4(7) . . . . ? C23 C24 C25 N7 0.2(11) . . . . ? C25 N8 C26 N9 156.6(6) . . . . ? Cr2 N8 C26 N9 -18.6(7) . . . . ? Cr2A N8 C26 N9 -25.5(7) . . . . ? C25 N8 C26 C27 -28.8(10) . . . . ? Cr2 N8 C26 C27 156.1(6) . . . . ? Cr2A N8 C26 C27 149.1(6) . . . . ? C30 N9 C26 N8 169.7(6) . . . . ? Cr1 N9 C26 N8 -4.7(7) . . . . ? Mn1A N9 C26 N8 -9.3(8) . . . . ? C30 N9 C26 C27 -5.2(9) . . . . ? Cr1 N9 C26 C27 -179.7(5) . . . . ? Mn1A N9 C26 C27 175.7(5) . . . . ? N8 C26 C27 C28 -170.5(6) . . . . ? N9 C26 C27 C28 4.0(10) . . . . ? C26 C27 C28 C29 -0.2(11) . . . . ? C27 C28 C29 C30 -2.2(10) . . . . ? C26 N9 C30 C29 2.8(10) . . . . ? Cr1 N9 C30 C29 176.5(5) . . . . ? Mn1A N9 C30 C29 -178.1(5) . . . . ? C28 C29 C30 N9 1.0(11) . . . . ? C35 N10 C31 C32 -1.3(10) . . . . ? Cr1A N10 C31 C32 177.7(6) . . . . ? Mn1 N10 C31 C32 -177.9(6) . . . . ? N10 C31 C32 C33 -1.9(11) . . . . ? C31 C32 C33 C34 1.7(12) . . . . ? C32 C33 C34 C35 1.5(12) . . . . ? C31 N10 C35 N11 179.9(6) . . . . ? Cr1A N10 C35 N11 0.8(8) . . . . ? Mn1 N10 C35 N11 -4.0(9) . . . . ? C31 N10 C35 C34 4.6(10) . . . . ? Cr1A N10 C35 C34 -174.5(5) . . . . ? Mn1 N10 C35 C34 -179.3(5) . . . . ? C36 N11 C35 N10 154.7(6) . . . . ? Cr2A N11 C35 N10 -19.2(7) . . . . ? Cr2 N11 C35 N10 -25.9(8) . . . . ? C36 N11 C35 C34 -30.2(10) . . . . ? Cr2A N11 C35 C34 155.8(6) . . . . ? Cr2 N11 C35 C34 149.2(6) . . . . ? C33 C34 C35 N10 -4.8(11) . . . . ? C33 C34 C35 N11 -179.6(7) . . . . ? C40 N12 C36 N11 176.2(6) . . . . ? Mn1A N12 C36 N11 -6.5(8) . . . . ? Cr1 N12 C36 N11 -1.8(7) . . . . ? C40 N12 C36 C37 1.6(10) . . . . ? Mn1A N12 C36 C37 178.9(5) . . . . ? Cr1 N12 C36 C37 -176.4(5) . . . . ? C35 N11 C36 N12 159.2(6) . . . . ? Cr2A N11 C36 N12 -27.3(8) . . . . ? Cr2 N11 C36 N12 -20.3(7) . . . . ? C35 N11 C36 C37 -26.4(10) . . . . ? Cr2A N11 C36 C37 147.0(6) . . . . ? Cr2 N11 C36 C37 154.1(6) . . . . ? N12 C36 C37 C38 -0.3(11) . . . . ? N11 C36 C37 C38 -174.4(7) . . . . ? C36 C37 C38 C39 -1.6(12) . . . . ? C37 C38 C39 C40 2.1(11) . . . . ? C36 N12 C40 C39 -1.0(10) . . . . ? Mn1A N12 C40 C39 -178.6(5) . . . . ? Cr1 N12 C40 C39 176.7(5) . . . . ? C38 C39 C40 N12 -0.9(10) . . . . ? O2 S1 C81 F2 178.6(6) . . . . ? O3 S1 C81 F2 -58.4(7) . . . . ? O1 S1 C81 F2 59.8(7) . . . . ? O2 S1 C81 F1 -62.5(9) . . . . ? O3 S1 C81 F1 60.5(9) . . . . ? O1 S1 C81 F1 178.7(8) . . . . ? O2 S1 C81 F3 57.5(7) . . . . ? O3 S1 C81 F3 -179.5(6) . . . . ? O1 S1 C81 F3 -61.3(7) . . . . ? O4 S2 C82 F4 64.2(6) . . . . ? O5 S2 C82 F4 -54.6(7) . . . . ? O6 S2 C82 F4 -174.0(6) . . . . ? O4 S2 C82 F5 -59.3(8) . . . . ? O5 S2 C82 F5 -178.1(7) . . . . ? O6 S2 C82 F5 62.6(8) . . . . ? O4 S2 C82 F6 -178.6(7) . . . . ? O5 S2 C82 F6 62.6(9) . . . . ? O6 S2 C82 F6 -56.7(8) . . . . ? N24 Mn2 Cr4 N23 21.4(3) . . . . ? N21 Mn2 Cr4 N23 112.6(2) . . . . ? N15 Mn2 Cr4 N23 -67.1(2) . . . . ? N18 Mn2 Cr4 N23 -156.4(2) . . . . ? N24 Mn2 Cr4 N14 112.6(2) . . . . ? N21 Mn2 Cr4 N14 -156.3(2) . . . . ? N15 Mn2 Cr4 N14 24.1(2) . . . . ? N18 Mn2 Cr4 N14 -65.2(2) . . . . ? N24 Mn2 Cr4 N17 -158.8(2) . . . . ? N21 Mn2 Cr4 N17 -67.7(2) . . . . ? N15 Mn2 Cr4 N17 112.7(2) . . . . ? N18 Mn2 Cr4 N17 23.4(2) . . . . ? N24 Mn2 Cr4 N20 -69.4(2) . . . . ? N21 Mn2 Cr4 N20 21.8(2) . . . . ? N15 Mn2 Cr4 N20 -157.9(2) . . . . ? N18 Mn2 Cr4 N20 112.8(2) . . . . ? N18 Cr3A Cr4A N17 23.5(2) . . . . ? N24 Cr3A Cr4A N17 -159.1(3) . . . . ? N21 Cr3A Cr4A N17 -68.7(3) . . . . ? N15 Cr3A Cr4A N17 113.5(3) . . . . ? N18 Cr3A Cr4A N14 -65.6(2) . . . . ? N24 Cr3A Cr4A N14 111.7(2) . . . . ? N21 Cr3A Cr4A N14 -157.8(3) . . . . ? N15 Cr3A Cr4A N14 24.3(3) . . . . ? N18 Cr3A Cr4A N23 -156.0(3) . . . . ? N24 Cr3A Cr4A N23 21.3(3) . . . . ? N21 Cr3A Cr4A N23 111.8(3) . . . . ? N15 Cr3A Cr4A N23 -66.1(3) . . . . ? N18 Cr3A Cr4A N20 113.7(3) . . . . ? N24 Cr3A Cr4A N20 -69.0(3) . . . . ? N21 Cr3A Cr4A N20 21.5(3) . . . . ? N15 Cr3A Cr4A N20 -156.4(3) . . . . ? N22 Cr3 Cr4A N17 -159.8(3) . . . . ? N19 Cr3 Cr4A N17 110.5(3) . . . . ? N13 Cr3 Cr4A N17 -65.7(2) . . . . ? N16 Cr3 Cr4A N17 22.3(3) . . . . ? N22 Cr3 Cr4A N14 -70.7(2) . . . . ? N19 Cr3 Cr4A N14 -160.4(3) . . . . ? N13 Cr3 Cr4A N14 23.4(2) . . . . ? N16 Cr3 Cr4A N14 111.4(3) . . . . ? N22 Cr3 Cr4A N23 19.8(3) . . . . ? N19 Cr3 Cr4A N23 -69.8(3) . . . . ? N13 Cr3 Cr4A N23 113.9(2) . . . . ? N16 Cr3 Cr4A N23 -158.1(3) . . . . ? N22 Cr3 Cr4A N20 110.2(3) . . . . ? N19 Cr3 Cr4A N20 20.5(3) . . . . ? N13 Cr3 Cr4A N20 -155.7(2) . . . . ? N16 Cr3 Cr4A N20 -67.7(3) . . . . ? N22 Cr3 Cr4A Mn2A 165(4) . . . . ? N19 Cr3 Cr4A Mn2A 75(4) . . . . ? N13 Cr3 Cr4A Mn2A -101(4) . . . . ? N16 Cr3 Cr4A Mn2A -13(4) . . . . ? N16 Mn2A Cr4A N17 22.0(3) . . . . ? N19 Mn2A Cr4A N17 112.3(3) . . . . ? N13 Mn2A Cr4A N17 -67.3(2) . . . . ? N22 Mn2A Cr4A N17 -159.3(3) . . . . ? N16 Mn2A Cr4A N14 111.1(3) . . . . ? N19 Mn2A Cr4A N14 -158.5(3) . . . . ? N13 Mn2A Cr4A N14 21.8(2) . . . . ? N22 Mn2A Cr4A N14 -70.2(2) . . . . ? N16 Mn2A Cr4A N23 -158.5(3) . . . . ? N19 Mn2A Cr4A N23 -68.1(3) . . . . ? N13 Mn2A Cr4A N23 112.2(3) . . . . ? N22 Mn2A Cr4A N23 20.2(3) . . . . ? N16 Mn2A Cr4A N20 -68.2(3) . . . . ? N19 Mn2A Cr4A N20 22.2(3) . . . . ? N13 Mn2A Cr4A N20 -157.5(3) . . . . ? N22 Mn2A Cr4A N20 110.5(3) . . . . ? N16 Mn2A Cr4A Cr3 167(4) . . . . ? N19 Mn2A Cr4A Cr3 -103(4) . . . . ? N13 Mn2A Cr4A Cr3 77(4) . . . . ? N22 Mn2A Cr4A Cr3 -15(4) . . . . ? O8 S3 C83 F9 175.8(6) . . . . ? O9 S3 C83 F9 -60.4(7) . . . . ? O7 S3 C83 F9 57.6(7) . . . . ? O8 S3 C83 F8 -63.0(9) . . . . ? O9 S3 C83 F8 60.8(8) . . . . ? O7 S3 C83 F8 178.9(8) . . . . ? O8 S3 C83 F7 57.0(6) . . . . ? O9 S3 C83 F7 -179.2(5) . . . . ? O7 S3 C83 F7 -61.1(6) . . . . ? O12 S4 C84 F11 67.8(9) . . . . ? O11 S4 C84 F11 -172.1(8) . . . . ? O10 S4 C84 F11 -49.6(8) . . . . ? O12 S4 C84 F10 -56.0(8) . . . . ? O11 S4 C84 F10 64.2(7) . . . . ? O10 S4 C84 F10 -173.3(6) . . . . ? O12 S4 C84 F12 -177.1(7) . . . . ? O11 S4 C84 F12 -56.9(7) . . . . ? O10 S4 C84 F12 65.6(6) . . . . ? O11A S4A C84A F11A 59.5(19) . . . . ? O12A S4A C84A F11A -174.5(18) . . . . ? O10 S4A C84A F11A -54.0(16) . . . . ? O11A S4A C84A F10A -65.1(16) . . . . ? O12A S4A C84A F10A 60.9(16) . . . . ? O10 S4A C84A F10A -178.6(12) . . . . ? O11A S4A C84A F12A 176.9(16) . . . . ? O12A S4A C84A F12A -57.2(17) . . . . ? O10 S4A C84A F12A 63.4(14) . . . . ? O8 S3 O7 Mn2A 80.9(11) . . . . ? O9 S3 O7 Mn2A -54.5(12) . . . . ? C83 S3 O7 Mn2A -166.4(11) . . . . ? O8 S3 O7 Cr3 82.3(12) . . . . ? O9 S3 O7 Cr3 -53.2(12) . . . . ? C83 S3 O7 Cr3 -165.0(11) . . . . ? N16 Mn2A O7 S3 4.9(11) . . . . ? N19 Mn2A O7 S3 -86.5(11) . . . . ? N13 Mn2A O7 S3 94.5(11) . . . . ? N22 Mn2A O7 S3 -174.4(10) . . . . ? N16 Mn2A O7 Cr3 -163(4) . . . . ? N19 Mn2A O7 Cr3 105(3) . . . . ? N13 Mn2A O7 Cr3 -74(3) . . . . ? N22 Mn2A O7 Cr3 17(3) . . . . ? N22 Cr3 O7 S3 -175.0(11) . . . . ? N19 Cr3 O7 S3 -85.4(11) . . . . ? N13 Cr3 O7 S3 90.8(11) . . . . ? N16 Cr3 O7 S3 2.9(11) . . . . ? N22 Cr3 O7 Mn2A -162(4) . . . . ? N19 Cr3 O7 Mn2A -72(3) . . . . ? N13 Cr3 O7 Mn2A 104(3) . . . . ? N16 Cr3 O7 Mn2A 16(3) . . . . ? O11A S4A O10 S4 -106.9(9) . . . . ? O12A S4A O10 S4 111.5(10) . . . . ? C84A S4A O10 S4 3.7(6) . . . . ? O11A S4A O10 Mn2 76.7(13) . . . . ? O12A S4A O10 Mn2 -64.9(14) . . . . ? C84A S4A O10 Mn2 -172.7(10) . . . . ? O11A S4A O10 Cr3A 78.8(12) . . . . ? O12A S4A O10 Cr3A -62.8(14) . . . . ? C84A S4A O10 Cr3A -170.6(9) . . . . ? O12 S4 O10 S4A -112.9(6) . . . . ? O11 S4 O10 S4A 111.6(5) . . . . ? C84 S4 O10 S4A -2.4(4) . . . . ? O12 S4 O10 Mn2 63.6(10) . . . . ? O11 S4 O10 Mn2 -71.9(9) . . . . ? C84 S4 O10 Mn2 174.1(8) . . . . ? O12 S4 O10 Cr3A 61.4(10) . . . . ? O11 S4 O10 Cr3A -74.1(9) . . . . ? C84 S4 O10 Cr3A 171.9(8) . . . . ? N24 Mn2 O10 S4A -123.1(10) . . . . ? N21 Mn2 O10 S4A 145.1(10) . . . . ? N15 Mn2 O10 S4A -34.5(10) . . . . ? N18 Mn2 O10 S4A 54.2(10) . . . . ? N24 Mn2 O10 S4 63.4(9) . . . . ? N21 Mn2 O10 S4 -28.4(9) . . . . ? N15 Mn2 O10 S4 152.0(8) . . . . ? N18 Mn2 O10 S4 -119.4(8) . . . . ? N21 Mn2 O10 Cr3A 92(6) . . . . ? N15 Mn2 O10 Cr3A -88(6) . . . . ? N18 Mn2 O10 Cr3A 1(6) . . . . ? N18 Cr3A O10 S4A 52.3(9) . . . . ? N24 Cr3A O10 S4A -125.0(9) . . . . ? N21 Cr3A O10 S4A 144.5(9) . . . . ? N15 Cr3A O10 S4A -37.6(9) . . . . ? N18 Cr3A O10 S4 -117.3(8) . . . . ? N24 Cr3A O10 S4 65.3(8) . . . . ? N21 Cr3A O10 S4 -25.1(8) . . . . ? N15 Cr3A O10 S4 152.8(8) . . . . ? N24 Cr3A O10 Mn2 4(6) . . . . ? N21 Cr3A O10 Mn2 -87(6) . . . . ? N15 Cr3A O10 Mn2 91(6) . . . . ? N22 Cr3 N13 C45 72.3(4) . . . . ? N16 Cr3 N13 C45 -109.3(4) . . . . ? Cr4A Cr3 N13 C45 -19.4(4) . . . . ? O7 Cr3 N13 C45 160.3(4) . . . . ? N22 Cr3 N13 C41 -117.5(5) . . . . ? N16 Cr3 N13 C41 60.8(5) . . . . ? Cr4A Cr3 N13 C41 150.7(5) . . . . ? O7 Cr3 N13 C41 -29.6(5) . . . . ? N22 Cr3 N13 Mn2A -99.0(7) . . . . ? N16 Cr3 N13 Mn2A 79.3(7) . . . . ? Cr4A Cr3 N13 Mn2A 169.2(7) . . . . ? O7 Cr3 N13 Mn2A -11.1(7) . . . . ? O7 Mn2A N13 C45 156.9(5) . . . . ? N16 Mn2A N13 C45 -100.2(5) . . . . ? N19 Mn2A N13 C45 -20.1(12) . . . . ? N22 Mn2A N13 C45 60.8(5) . . . . ? Cr4A Mn2A N13 C45 -19.0(5) . . . . ? O7 Mn2A N13 C41 -30.3(5) . . . . ? N16 Mn2A N13 C41 72.6(5) . . . . ? N19 Mn2A N13 C41 152.7(8) . . . . ? N22 Mn2A N13 C41 -126.3(5) . . . . ? Cr4A Mn2A N13 C41 153.8(5) . . . . ? O7 Mn2A N13 Cr3 166.5(8) . . . . ? N16 Mn2A N13 Cr3 -90.5(7) . . . . ? N19 Mn2A N13 Cr3 -10.4(8) . . . . ? N22 Mn2A N13 Cr3 70.5(7) . . . . ? Cr4A Mn2A N13 Cr3 -9.3(6) . . . . ? N17 Cr4A N14 C45 49.6(5) . . . . ? Cr3A Cr4A N14 C45 144.1(5) . . . . ? N23 Cr4A N14 C45 -122.9(5) . . . . ? Cr3 Cr4A N14 C45 -37.3(5) . . . . ? Mn2A Cr4A N14 C45 -36.0(5) . . . . ? N17 Cr4A N14 C46 -126.8(5) . . . . ? Cr3A Cr4A N14 C46 -32.3(5) . . . . ? N23 Cr4A N14 C46 60.7(5) . . . . ? Cr3 Cr4A N14 C46 146.3(5) . . . . ? Mn2A Cr4A N14 C46 147.6(5) . . . . ? N17 Cr4A N14 Cr4 89.0(8) . . . . ? Cr3A Cr4A N14 Cr4 -176.5(9) . . . . ? N23 Cr4A N14 Cr4 -83.5(8) . . . . ? Cr3 Cr4A N14 Cr4 2.1(7) . . . . ? Mn2A Cr4A N14 Cr4 3.4(7) . . . . ? N23 Cr4 N14 C45 -129.9(4) . . . . ? N17 Cr4 N14 C45 62.6(4) . . . . ? N20 Cr4 N14 C45 138.1(13) . . . . ? Mn2 Cr4 N14 C45 147.6(4) . . . . ? N23 Cr4 N14 C46 46.9(5) . . . . ? N17 Cr4 N14 C46 -120.7(5) . . . . ? N20 Cr4 N14 C46 -45.1(17) . . . . ? Mn2 Cr4 N14 C46 -35.7(5) . . . . ? N23 Cr4 N14 Cr4A 86.4(8) . . . . ? N17 Cr4 N14 Cr4A -81.2(8) . . . . ? N20 Cr4 N14 Cr4A -5.6(13) . . . . ? Mn2 Cr4 N14 Cr4A 3.8(7) . . . . ? Cr4A Cr3A N15 C46 -24.7(4) . . . . ? N18 Cr3A N15 C46 64.6(5) . . . . ? N24 Cr3A N15 C46 -116.3(5) . . . . ? O10 Cr3A N15 C46 154.9(5) . . . . ? Cr4A Cr3A N15 C50 150.8(5) . . . . ? N18 Cr3A N15 C50 -119.8(5) . . . . ? N24 Cr3A N15 C50 59.3(5) . . . . ? O10 Cr3A N15 C50 -29.5(5) . . . . ? Cr4A Cr3A N15 Mn2 175.1(6) . . . . ? N18 Cr3A N15 Mn2 -95.5(6) . . . . ? N24 Cr3A N15 Mn2 83.6(6) . . . . ? O10 Cr3A N15 Mn2 -5.3(5) . . . . ? O10 Mn2 N15 C46 151.3(5) . . . . ? N24 Mn2 N15 C46 -108.1(5) . . . . ? N21 Mn2 N15 C46 -27.8(9) . . . . ? N18 Mn2 N15 C46 51.8(5) . . . . ? Cr4 Mn2 N15 C46 -26.8(5) . . . . ? O10 Mn2 N15 C50 -28.3(5) . . . . ? N24 Mn2 N15 C50 72.3(5) . . . . ? N21 Mn2 N15 C50 152.6(6) . . . . ? N18 Mn2 N15 C50 -127.8(5) . . . . ? Cr4 Mn2 N15 C50 153.6(5) . . . . ? O10 Mn2 N15 Cr3A 173.5(6) . . . . ? N24 Mn2 N15 Cr3A -85.8(6) . . . . ? N21 Mn2 N15 Cr3A -5.5(7) . . . . ? N18 Mn2 N15 Cr3A 74.0(5) . . . . ? Cr4 Mn2 N15 Cr3A -4.6(5) . . . . ? O7 Mn2A N16 C55 156.9(6) . . . . ? N19 Mn2A N16 C55 -103.0(6) . . . . ? N13 Mn2A N16 C55 58.0(6) . . . . ? N22 Mn2A N16 C55 -25.1(13) . . . . ? Cr4A Mn2A N16 C55 -21.3(6) . . . . ? O7 Mn2A N16 C51 -27.5(6) . . . . ? N19 Mn2A N16 C51 72.6(6) . . . . ? N13 Mn2A N16 C51 -126.4(6) . . . . ? N22 Mn2A N16 C51 150.5(8) . . . . ? Cr4A Mn2A N16 C51 154.3(6) . . . . ? O7 Mn2A N16 Cr3 176.1(8) . . . . ? N19 Mn2A N16 Cr3 -83.9(7) . . . . ? N13 Mn2A N16 Cr3 77.2(7) . . . . ? N22 Mn2A N16 Cr3 -6.0(7) . . . . ? Cr4A Mn2A N16 Cr3 -2.2(7) . . . . ? N19 Cr3 N16 C55 -111.4(5) . . . . ? N13 Cr3 N16 C55 70.0(5) . . . . ? Cr4A Cr3 N16 C55 -19.6(5) . . . . ? O7 Cr3 N16 C55 159.7(5) . . . . ? N19 Cr3 N16 C51 59.5(7) . . . . ? N13 Cr3 N16 C51 -119.1(7) . . . . ? Cr4A Cr3 N16 C51 151.3(6) . . . . ? O7 Cr3 N16 C51 -29.4(7) . . . . ? N19 Cr3 N16 Mn2A 85.7(7) . . . . ? N13 Cr3 N16 Mn2A -92.9(7) . . . . ? Cr4A Cr3 N16 Mn2A 177.5(8) . . . . ? O7 Cr3 N16 Mn2A -3.2(7) . . . . ? N14 Cr4A N17 C56 57.8(5) . . . . ? Cr3A Cr4A N17 C56 -35.4(5) . . . . ? N20 Cr4A N17 C56 -130.1(5) . . . . ? Cr3 Cr4A N17 C56 143.9(5) . . . . ? Mn2A Cr4A N17 C56 144.8(5) . . . . ? N14 Cr4A N17 C55 -119.7(5) . . . . ? Cr3A Cr4A N17 C55 147.0(5) . . . . ? N20 Cr4A N17 C55 52.3(5) . . . . ? Cr3 Cr4A N17 C55 -33.7(5) . . . . ? Mn2A Cr4A N17 C55 -32.8(5) . . . . ? N14 Cr4A N17 Cr4 -85.9(8) . . . . ? N20 Cr4A N17 Cr4 86.1(8) . . . . ? Cr3 Cr4A N17 Cr4 0.1(7) . . . . ? Mn2A Cr4A N17 Cr4 1.0(7) . . . . ? N23 Cr4 N17 C56 -37.9(16) . . . . ? N14 Cr4 N17 C56 44.7(5) . . . . ? N20 Cr4 N17 C56 -123.7(5) . . . . ? Mn2 Cr4 N17 C56 -39.0(5) . . . . ? N23 Cr4 N17 C55 150.6(12) . . . . ? N14 Cr4 N17 C55 -126.8(5) . . . . ? N20 Cr4 N17 C55 64.9(5) . . . . ? Mn2 Cr4 N17 C55 149.6(4) . . . . ? N23 Cr4 N17 Cr4A 1.7(13) . . . . ? N14 Cr4 N17 Cr4A 84.3(8) . . . . ? N20 Cr4 N17 Cr4A -84.1(8) . . . . ? Mn2 Cr4 N17 Cr4A 0.6(7) . . . . ? Cr4A Cr3A N18 C60 153.2(5) . . . . ? N21 Cr3A N18 C60 -117.3(5) . . . . ? N15 Cr3A N18 C60 63.8(5) . . . . ? O10 Cr3A N18 C60 -25.5(5) . . . . ? Cr4A Cr3A N18 C56 -18.5(4) . . . . ? N21 Cr3A N18 C56 71.0(5) . . . . ? N15 Cr3A N18 C56 -107.9(4) . . . . ? O10 Cr3A N18 C56 162.8(4) . . . . ? N21 Cr3A N18 Mn2 -91.7(6) . . . . ? N15 Cr3A N18 Mn2 89.4(6) . . . . ? O10 Cr3A N18 Mn2 0.1(5) . . . . ? O10 Mn2 N18 C60 -23.0(5) . . . . ? N24 Mn2 N18 C60 149.5(6) . . . . ? N21 Mn2 N18 C60 -125.6(4) . . . . ? N15 Mn2 N18 C60 76.8(4) . . . . ? Cr4 Mn2 N18 C60 155.6(4) . . . . ? O10 Mn2 N18 C56 160.7(5) . . . . ? N24 Mn2 N18 C56 -26.8(9) . . . . ? N21 Mn2 N18 C56 58.0(5) . . . . ? N15 Mn2 N18 C56 -99.5(5) . . . . ? Cr4 Mn2 N18 C56 -20.7(5) . . . . ? N24 Mn2 N18 Cr3A -7.4(7) . . . . ? N21 Mn2 N18 Cr3A 77.4(6) . . . . ? N15 Mn2 N18 Cr3A -80.1(6) . . . . ? Cr4 Mn2 N18 Cr3A -1.3(5) . . . . ? N22 Cr3 N19 C61 68.1(7) . . . . ? N16 Cr3 N19 C61 -110.3(7) . . . . ? Cr4A Cr3 N19 C61 159.8(7) . . . . ? O7 Cr3 N19 C61 -19.9(7) . . . . ? N22 Cr3 N19 C65 -110.1(6) . . . . ? N16 Cr3 N19 C65 71.5(6) . . . . ? Cr4A Cr3 N19 C65 -18.4(6) . . . . ? O7 Cr3 N19 C65 161.9(6) . . . . ? N22 Cr3 N19 Mn2A 98.9(7) . . . . ? N16 Cr3 N19 Mn2A -79.5(7) . . . . ? Cr4A Cr3 N19 Mn2A -169.4(7) . . . . ? O7 Cr3 N19 Mn2A 10.9(6) . . . . ? O7 Mn2A N19 C61 -14.7(7) . . . . ? N16 Mn2A N19 C61 -117.8(6) . . . . ? N13 Mn2A N19 C61 162.3(8) . . . . ? N22 Mn2A N19 C61 80.9(6) . . . . ? Cr4A Mn2A N19 C61 161.2(6) . . . . ? O7 Mn2A N19 C65 161.0(6) . . . . ? N16 Mn2A N19 C65 57.9(6) . . . . ? N13 Mn2A N19 C65 -22.0(13) . . . . ? N22 Mn2A N19 C65 -103.4(6) . . . . ? Cr4A Mn2A N19 C65 -23.1(6) . . . . ? O7 Mn2A N19 Cr3 -166.7(8) . . . . ? N16 Mn2A N19 Cr3 90.1(7) . . . . ? N13 Mn2A N19 Cr3 10.2(8) . . . . ? N22 Mn2A N19 Cr3 -71.2(7) . . . . ? Cr4A Mn2A N19 Cr3 9.1(6) . . . . ? N17 Cr4A N20 C66 62.6(5) . . . . ? Cr3A Cr4A N20 C66 -31.9(5) . . . . ? N23 Cr4A N20 C66 -124.9(5) . . . . ? Cr3 Cr4A N20 C66 149.5(5) . . . . ? Mn2A Cr4A N20 C66 148.2(5) . . . . ? N17 Cr4A N20 C65 -118.0(6) . . . . ? Cr3A Cr4A N20 C65 147.4(6) . . . . ? N23 Cr4A N20 C65 54.4(6) . . . . ? Cr3 Cr4A N20 C65 -31.2(6) . . . . ? Mn2A Cr4A N20 C65 -32.5(6) . . . . ? N17 Cr4A N20 Cr4 -88.9(8) . . . . ? Cr3A Cr4A N20 Cr4 176.5(9) . . . . ? N23 Cr4A N20 Cr4 83.5(8) . . . . ? Cr3 Cr4A N20 Cr4 -2.1(7) . . . . ? Mn2A Cr4A N20 Cr4 -3.4(7) . . . . ? N23 Cr4 N20 C66 -117.5(6) . . . . ? N14 Cr4 N20 C66 -25.5(17) . . . . ? N17 Cr4 N20 C66 50.0(6) . . . . ? Mn2 Cr4 N20 C66 -34.9(6) . . . . ? N23 Cr4 N20 C65 67.0(5) . . . . ? N14 Cr4 N20 C65 159.0(12) . . . . ? N17 Cr4 N20 C65 -125.5(5) . . . . ? Mn2 Cr4 N20 C65 149.6(5) . . . . ? N23 Cr4 N20 Cr4A -86.4(8) . . . . ? N14 Cr4 N20 Cr4A 5.6(13) . . . . ? N17 Cr4 N20 Cr4A 81.1(8) . . . . ? Mn2 Cr4 N20 Cr4A -3.8(7) . . . . ? Cr4A Cr3A N21 C66 -17.6(5) . . . . ? N18 Cr3A N21 C66 -106.9(5) . . . . ? N24 Cr3A N21 C66 74.0(5) . . . . ? O10 Cr3A N21 C66 162.8(5) . . . . ? Cr4A Cr3A N21 C70 156.1(5) . . . . ? N18 Cr3A N21 C70 66.8(5) . . . . ? N24 Cr3A N21 C70 -112.4(5) . . . . ? O10 Cr3A N21 C70 -23.6(5) . . . . ? Cr4A Cr3A N21 Mn2 -175.1(6) . . . . ? N18 Cr3A N21 Mn2 95.6(6) . . . . ? N24 Cr3A N21 Mn2 -83.6(6) . . . . ? O10 Cr3A N21 Mn2 5.3(5) . . . . ? O10 Mn2 N21 C66 161.3(6) . . . . ? N24 Mn2 N21 C66 60.2(6) . . . . ? N15 Mn2 N21 C66 -19.6(10) . . . . ? N18 Mn2 N21 C66 -98.8(6) . . . . ? Cr4 Mn2 N21 C66 -20.5(5) . . . . ? O10 Mn2 N21 C70 -19.5(5) . . . . ? N24 Mn2 N21 C70 -120.7(5) . . . . ? N15 Mn2 N21 C70 159.6(6) . . . . ? N18 Mn2 N21 C70 80.4(5) . . . . ? Cr4 Mn2 N21 C70 158.6(5) . . . . ? O10 Mn2 N21 Cr3A -173.5(6) . . . . ? N24 Mn2 N21 Cr3A 85.3(6) . . . . ? N15 Mn2 N21 Cr3A 5.6(7) . . . . ? N18 Mn2 N21 Cr3A -73.6(5) . . . . ? Cr4 Mn2 N21 Cr3A 4.6(5) . . . . ? N19 Cr3 N22 C75 76.2(5) . . . . ? N13 Cr3 N22 C75 -105.4(5) . . . . ? Cr4A Cr3 N22 C75 -15.6(5) . . . . ? O7 Cr3 N22 C75 165.1(5) . . . . ? N19 Cr3 N22 C71 -108.1(6) . . . . ? N13 Cr3 N22 C71 70.4(6) . . . . ? Cr4A Cr3 N22 C71 160.2(5) . . . . ? O7 Cr3 N22 C71 -19.1(6) . . . . ? N19 Cr3 N22 Mn2A -85.3(8) . . . . ? N13 Cr3 N22 Mn2A 93.1(8) . . . . ? Cr4A Cr3 N22 Mn2A -177.1(8) . . . . ? O7 Cr3 N22 Mn2A 3.6(7) . . . . ? O7 Mn2A N22 C75 163.8(5) . . . . ? N16 Mn2A N22 C75 -14.2(12) . . . . ? N19 Mn2A N22 C75 64.0(5) . . . . ? N13 Mn2A N22 C75 -96.9(5) . . . . ? Cr4A Mn2A N22 C75 -18.0(5) . . . . ? O7 Mn2A N22 C71 -16.1(5) . . . . ? N16 Mn2A N22 C71 165.9(8) . . . . ? N19 Mn2A N22 C71 -115.9(5) . . . . ? N13 Mn2A N22 C71 83.2(5) . . . . ? Cr4A Mn2A N22 C71 162.1(5) . . . . ? O7 Mn2A N22 Cr3 -175.7(8) . . . . ? N16 Mn2A N22 Cr3 6.3(8) . . . . ? N19 Mn2A N22 Cr3 84.6(7) . . . . ? N13 Mn2A N22 Cr3 -76.4(7) . . . . ? Cr4A Mn2A N22 Cr3 2.5(7) . . . . ? N14 Cr4 N23 C75 66.3(5) . . . . ? N17 Cr4 N23 C75 148.6(12) . . . . ? N20 Cr4 N23 C75 -125.8(5) . . . . ? Mn2 Cr4 N23 C75 149.7(5) . . . . ? N14 Cr4 N23 C76 -119.9(6) . . . . ? N17 Cr4 N23 C76 -37.6(17) . . . . ? N20 Cr4 N23 C76 48.0(6) . . . . ? Mn2 Cr4 N23 C76 -36.5(5) . . . . ? N14 Cr4 N23 Cr4A -84.0(8) . . . . ? N17 Cr4 N23 Cr4A -1.7(13) . . . . ? N20 Cr4 N23 Cr4A 84.0(8) . . . . ? Mn2 Cr4 N23 Cr4A -0.6(7) . . . . ? N14 Cr4A N23 C75 53.3(6) . . . . ? Cr3A Cr4A N23 C75 146.6(5) . . . . ? N20 Cr4A N23 C75 -118.6(6) . . . . ? Cr3 Cr4A N23 C75 -32.7(5) . . . . ? Mn2A Cr4A N23 C75 -33.6(5) . . . . ? N14 Cr4A N23 C76 -126.7(5) . . . . ? Cr3A Cr4A N23 C76 -33.4(5) . . . . ? N20 Cr4A N23 C76 61.4(5) . . . . ? Cr3 Cr4A N23 C76 147.4(5) . . . . ? Mn2A Cr4A N23 C76 146.4(5) . . . . ? N14 Cr4A N23 Cr4 85.9(8) . . . . ? N20 Cr4A N23 Cr4 -86.1(8) . . . . ? Cr3 Cr4A N23 Cr4 -0.1(7) . . . . ? Mn2A Cr4A N23 Cr4 -1.0(7) . . . . ? O10 Mn2 N24 C80 -24.0(5) . . . . ? N21 Mn2 N24 C80 78.8(5) . . . . ? N15 Mn2 N24 C80 -123.7(5) . . . . ? N18 Mn2 N24 C80 163.6(6) . . . . ? Cr4 Mn2 N24 C80 157.5(5) . . . . ? O10 Mn2 N24 C76 160.4(5) . . . . ? N21 Mn2 N24 C76 -96.8(5) . . . . ? N15 Mn2 N24 C76 60.7(5) . . . . ? N18 Mn2 N24 C76 -12.0(10) . . . . ? Cr4 Mn2 N24 C76 -18.1(5) . . . . ? N21 Mn2 N24 Cr3A -77.6(6) . . . . ? N15 Mn2 N24 Cr3A 79.9(6) . . . . ? N18 Mn2 N24 Cr3A 7.1(6) . . . . ? Cr4 Mn2 N24 Cr3A 1.1(5) . . . . ? Cr4A Cr3A N24 C80 154.4(5) . . . . ? N21 Cr3A N24 C80 64.9(5) . . . . ? N15 Cr3A N24 C80 -116.3(5) . . . . ? O10 Cr3A N24 C80 -26.9(5) . . . . ? Cr4A Cr3A N24 C76 -16.2(5) . . . . ? N21 Cr3A N24 C76 -105.7(5) . . . . ? N15 Cr3A N24 C76 73.1(5) . . . . ? O10 Cr3A N24 C76 162.5(5) . . . . ? N21 Cr3A N24 Mn2 91.4(6) . . . . ? N15 Cr3A N24 Mn2 -89.7(6) . . . . ? O10 Cr3A N24 Mn2 -0.3(5) . . . . ? C45 N13 C41 C42 1.0(10) . . . . ? Cr3 N13 C41 C42 -168.8(6) . . . . ? Mn2A N13 C41 C42 -172.4(6) . . . . ? N13 C41 C42 C43 -2.5(12) . . . . ? C41 C42 C43 C44 2.7(12) . . . . ? C42 C43 C44 C45 -1.5(12) . . . . ? C41 N13 C45 N14 -172.8(6) . . . . ? Cr3 N13 C45 N14 -2.3(7) . . . . ? Mn2A N13 C45 N14 -0.4(8) . . . . ? C41 N13 C45 C44 0.3(9) . . . . ? Cr3 N13 C45 C44 170.8(5) . . . . ? Mn2A N13 C45 C44 172.8(5) . . . . ? C46 N14 C45 N13 -153.7(6) . . . . ? Cr4A N14 C45 N13 30.1(7) . . . . ? Cr4 N14 C45 N13 23.2(7) . . . . ? C46 N14 C45 C44 33.4(9) . . . . ? Cr4A N14 C45 C44 -142.8(5) . . . . ? Cr4 N14 C45 C44 -149.7(5) . . . . ? C43 C44 C45 N13 0.0(10) . . . . ? C43 C44 C45 N14 172.5(7) . . . . ? C50 N15 C46 N14 -169.8(6) . . . . ? Cr3A N15 C46 N14 6.1(7) . . . . ? Mn2 N15 C46 N14 10.6(8) . . . . ? C50 N15 C46 C47 4.0(9) . . . . ? Cr3A N15 C46 C47 179.9(5) . . . . ? Mn2 N15 C46 C47 -175.6(5) . . . . ? C45 N14 C46 N15 -158.5(6) . . . . ? Cr4A N14 C46 N15 17.9(7) . . . . ? Cr4 N14 C46 N15 25.0(8) . . . . ? C45 N14 C46 C47 28.0(10) . . . . ? Cr4A N14 C46 C47 -155.6(5) . . . . ? Cr4 N14 C46 C47 -148.5(5) . . . . ? N15 C46 C47 C48 -4.2(10) . . . . ? N14 C46 C47 C48 169.0(6) . . . . ? C46 C47 C48 C49 0.8(10) . . . . ? C47 C48 C49 C50 2.6(11) . . . . ? C48 C49 C50 N15 -2.8(11) . . . . ? C46 N15 C50 C49 -0.5(10) . . . . ? Cr3A N15 C50 C49 -175.9(5) . . . . ? Mn2 N15 C50 C49 179.2(5) . . . . ? C55 N16 C51 C52 -4.4(13) . . . . ? Mn2A N16 C51 C52 179.6(9) . . . . ? Cr3 N16 C51 C52 -175.3(8) . . . . ? N16 C51 C52 C53 -2.8(18) . . . . ? C51 C52 C53 C54 9.6(19) . . . . ? C52 C53 C54 C55 -8.7(17) . . . . ? C51 N16 C55 N17 -171.3(7) . . . . ? Mn2A N16 C55 N17 4.2(9) . . . . ? Cr3 N16 C55 N17 0.4(8) . . . . ? C51 N16 C55 C54 5.2(11) . . . . ? Mn2A N16 C55 C54 -179.3(6) . . . . ? Cr3 N16 C55 C54 176.9(7) . . . . ? C56 N17 C55 N16 -151.6(7) . . . . ? Cr4A N17 C55 N16 25.7(8) . . . . ? Cr4 N17 C55 N16 19.7(8) . . . . ? C56 N17 C55 C54 31.8(11) . . . . ? Cr4A N17 C55 C54 -150.9(7) . . . . ? Cr4 N17 C55 C54 -156.9(7) . . . . ? C53 C54 C55 N16 1.4(14) . . . . ? C53 C54 C55 N17 177.7(9) . . . . ? C60 N18 C56 C57 -0.3(9) . . . . ? Cr3A N18 C56 C57 172.0(5) . . . . ? Mn2 N18 C56 C57 175.9(5) . . . . ? C60 N18 C56 N17 -175.5(5) . . . . ? Cr3A N18 C56 N17 -3.3(7) . . . . ? Mn2 N18 C56 N17 0.7(8) . . . . ? C55 N17 C56 N18 -156.7(6) . . . . ? Cr4A N17 C56 N18 25.9(7) . . . . ? Cr4 N17 C56 N18 32.9(7) . . . . ? C55 N17 C56 C57 28.4(10) . . . . ? Cr4A N17 C56 C57 -149.0(6) . . . . ? Cr4 N17 C56 C57 -142.0(6) . . . . ? N18 C56 C57 C58 0.8(11) . . . . ? N17 C56 C57 C58 175.4(7) . . . . ? C56 C57 C58 C59 -1.5(12) . . . . ? C57 C58 C59 C60 1.8(11) . . . . ? C56 N18 C60 C59 0.6(9) . . . . ? Cr3A N18 C60 C59 -171.0(5) . . . . ? Mn2 N18 C60 C59 -176.0(5) . . . . ? C58 C59 C60 N18 -1.4(10) . . . . ? C65 N19 C61 C62 2.5(14) . . . . ? Cr3 N19 C61 C62 -175.6(8) . . . . ? Mn2A N19 C61 C62 178.4(9) . . . . ? N19 C61 C62 C63 -4.9(18) . . . . ? C61 C62 C63 C64 7(2) . . . . ? C62 C63 C64 C65 -6.8(19) . . . . ? C61 N19 C65 C64 -2.4(13) . . . . ? Cr3 N19 C65 C64 175.9(8) . . . . ? Mn2A N19 C65 C64 -177.8(7) . . . . ? C61 N19 C65 N20 -177.8(8) . . . . ? Cr3 N19 C65 N20 0.5(9) . . . . ? Mn2A N19 C65 N20 6.8(10) . . . . ? C63 C64 C65 N19 4.7(16) . . . . ? C63 C64 C65 N20 179.4(10) . . . . ? C66 N20 C65 N19 -157.0(7) . . . . ? Cr4A N20 C65 N19 23.7(9) . . . . ? Cr4 N20 C65 N19 18.4(8) . . . . ? C66 N20 C65 C64 28.1(14) . . . . ? Cr4A N20 C65 C64 -151.2(9) . . . . ? Cr4 N20 C65 C64 -156.5(9) . . . . ? C65 N20 C66 N21 -156.2(7) . . . . ? Cr4A N20 C66 N21 23.2(8) . . . . ? Cr4 N20 C66 N21 28.8(9) . . . . ? C65 N20 C66 C67 30.6(11) . . . . ? Cr4A N20 C66 C67 -150.0(6) . . . . ? Cr4 N20 C66 C67 -144.4(6) . . . . ? C70 N21 C66 N20 -176.6(6) . . . . ? Cr3A N21 C66 N20 -2.6(8) . . . . ? Mn2 N21 C66 N20 2.5(9) . . . . ? C70 N21 C66 C67 -2.9(10) . . . . ? Cr3A N21 C66 C67 171.1(5) . . . . ? Mn2 N21 C66 C67 176.2(5) . . . . ? N20 C66 C67 C68 177.5(8) . . . . ? N21 C66 C67 C68 4.4(12) . . . . ? C66 C67 C68 C69 -4.0(14) . . . . ? C67 C68 C69 C70 2.0(13) . . . . ? C68 C69 C70 N21 -0.4(11) . . . . ? C66 N21 C70 C69 1.0(10) . . . . ? Cr3A N21 C70 C69 -172.5(6) . . . . ? Mn2 N21 C70 C69 -178.2(6) . . . . ? C75 N22 C71 C72 -1.0(10) . . . . ? Cr3 N22 C71 C72 -176.7(6) . . . . ? Mn2A N22 C71 C72 178.9(6) . . . . ? N22 C71 C72 C73 3.1(11) . . . . ? C71 C72 C73 C74 -1.0(11) . . . . ? C72 C73 C74 C75 -3.0(10) . . . . ? C76 N23 C75 N22 -152.5(6) . . . . ? Cr4 N23 C75 N22 21.6(7) . . . . ? Cr4A N23 C75 N22 27.5(8) . . . . ? C76 N23 C75 C74 31.2(10) . . . . ? Cr4 N23 C75 C74 -154.7(5) . . . . ? Cr4A N23 C75 C74 -148.8(5) . . . . ? C71 N22 C75 N23 -179.6(6) . . . . ? Cr3 N22 C75 N23 -3.5(7) . . . . ? Mn2A N22 C75 N23 0.5(8) . . . . ? C71 N22 C75 C74 -3.2(9) . . . . ? Cr3 N22 C75 C74 173.0(5) . . . . ? Mn2A N22 C75 C74 176.9(5) . . . . ? C73 C74 C75 N23 -178.8(7) . . . . ? C73 C74 C75 N22 5.2(10) . . . . ? C75 N23 C76 N24 -154.2(6) . . . . ? Cr4 N23 C76 N24 32.3(8) . . . . ? Cr4A N23 C76 N24 25.7(7) . . . . ? C75 N23 C76 C77 30.7(11) . . . . ? Cr4 N23 C76 C77 -142.7(6) . . . . ? Cr4A N23 C76 C77 -149.3(6) . . . . ? C80 N24 C76 N23 -176.2(6) . . . . ? Mn2 N24 C76 N23 -0.6(8) . . . . ? Cr3A N24 C76 N23 -4.6(7) . . . . ? C80 N24 C76 C77 -0.8(9) . . . . ? Mn2 N24 C76 C77 174.8(5) . . . . ? Cr3A N24 C76 C77 170.8(6) . . . . ? N23 C76 C77 C78 176.3(8) . . . . ? N24 C76 C77 C78 1.5(11) . . . . ? C76 C77 C78 C79 -0.8(13) . . . . ? C77 C78 C79 C80 -0.7(12) . . . . ? C76 N24 C80 C79 -0.7(9) . . . . ? Mn2 N24 C80 C79 -176.7(5) . . . . ? Cr3A N24 C80 C79 -171.1(5) . . . . ? C78 C79 C80 N24 1.5(11) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.78 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.493 _refine_diff_density_min -0.881 _refine_diff_density_rms 0.111 #======================================================== # END compound 2(100 K) #======================================================== #======================================================== #Compound 4(100K) #======================================================== data_compound4(100K) _database_code_depnum_ccdc_archive 'CCDC 864424' #TrackingRef '- combined CIF azides.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common Cr2Mn(dpa)4(N3)2 _chemical_melting_point ? _chemical_formula_moiety 'Cr2 Mn C40 H32 N18' _chemical_formula_sum 'C40 H32 Cr2 Mn N18' _chemical_formula_weight 923.78 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' Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/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 13.8889(7) _cell_length_b 16.5572(8) _cell_length_c 17.0566(8) _cell_angle_alpha 90.0000 _cell_angle_beta 96.002(3) _cell_angle_gamma 90.0000 _cell_volume 3900.9(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9972 _cell_measurement_theta_min 2.3450 _cell_measurement_theta_max 25.2673 _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.111 _exptl_crystal_size_mid 0.094 _exptl_crystal_size_min 0.060 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.573 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1884 _exptl_absorpt_coefficient_mu 0.924 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.7634 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ; SADABS (Bruker-AXS, 2007) ; _exptl_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'micro-focus sealed tube' _diffrn_radiation_monochromator 'mirror optics' _diffrn_measurement_device_type 'Bruker SMART APEX2 area detector' _diffrn_measurement_method '0.60\% \w and 0.6\% \f scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 60040 _diffrn_reflns_av_R_equivalents 0.0745 _diffrn_reflns_av_sigmaI/netI 0.0428 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 25.43 _reflns_number_total 7218 _reflns_number_gt 5822 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'SAINT Ver. 7.24A (Bruker-AXS, 2007)' _computing_data_collection 'APEX2 Ver. 2.1-4 (Bruker-AXS, 2009)' _computing_data_reduction 'SAINT Ver. 7.24A' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXTL, OLEX2 (Dolomanov et al., 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _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. The SAME restraint was used on the metal atoms to improve the quality of the refinement since they are disordered. ; _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^)+(0.0367P)^2^+7.8024P] 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 undef _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7218 _refine_ls_number_parameters 567 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0588 _refine_ls_R_factor_gt 0.0426 _refine_ls_wR_factor_ref 0.1161 _refine_ls_wR_factor_gt 0.1073 _refine_ls_goodness_of_fit_ref 1.098 _refine_ls_restrained_S_all 1.098 _refine_ls_shift/su_max 0.002 _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 Mn1 Mn 0.6062(6) -0.0135(7) 0.3080(6) 0.0188(10) Uani 0.44 1 d P A 1 Mn2 Mn 0.8943(5) 0.0694(6) 0.1621(5) 0.0247(10) Uani 0.56 1 d P A 2 Cr1 Cr 0.8753(6) 0.0649(7) 0.1713(6) 0.0167(9) Uani 0.44 1 d P A 1 Cr1A Cr 0.6257(5) -0.0106(6) 0.2986(5) 0.0185(9) Uani 0.56 1 d P A 2 Cr2 Cr 0.76182(13) 0.03000(10) 0.23163(10) 0.0141(5) Uiso 0.44 1 d P A 1 Cr2A Cr 0.74384(10) 0.02664(8) 0.23903(7) 0.0135(4) Uiso 0.56 1 d P A 2 N1 N 0.83502(18) 0.18766(16) 0.18821(14) 0.0196(6) Uani 1 1 d . . . N2 N 0.68662(18) 0.13548(15) 0.20995(14) 0.0170(5) Uani 1 1 d . . . N3 N 0.54019(18) 0.07818(15) 0.23187(14) 0.0173(5) Uani 1 1 d . . . N4 N 0.96360(19) 0.06662(16) 0.28078(15) 0.0204(6) Uani 1 1 d . . . N5 N 0.81984(18) 0.07549(16) 0.33661(14) 0.0186(6) Uani 1 1 d . . . N6 N 0.67243(19) 0.07655(15) 0.38710(14) 0.0191(6) Uani 1 1 d . . . N7 N 0.90885(18) -0.06110(16) 0.16072(14) 0.0182(5) Uani 1 1 d . . . N8 N 0.81305(18) -0.08087(15) 0.26194(14) 0.0163(5) Uani 1 1 d . . . N9 N 0.71542(18) -0.09478(15) 0.36214(14) 0.0174(5) Uani 1 1 d . . . N10 N 0.78302(18) 0.06209(15) 0.06488(14) 0.0175(5) Uani 1 1 d . . . N11 N 0.68671(18) -0.01907(15) 0.13400(14) 0.0166(5) Uani 1 1 d . . . N12 N 0.59266(18) -0.09688(15) 0.20774(14) 0.0169(5) Uani 1 1 d . . . N13 N 1.0015(2) 0.11034(19) 0.10162(17) 0.0316(7) Uani 1 1 d . . . N14 N 1.0815(2) 0.09569(18) 0.09277(17) 0.0309(7) Uani 1 1 d . A . N15 N 1.1618(3) 0.0822(2) 0.0830(2) 0.0520(10) Uani 1 1 d . . . N16 N 0.4923(2) -0.05458(17) 0.36168(16) 0.0277(7) Uani 1 1 d . . . N17 N 0.4274(2) -0.01625(19) 0.38117(16) 0.0296(7) Uani 1 1 d . A . N18 N 0.3631(2) 0.0216(2) 0.4011(2) 0.0419(8) Uani 1 1 d . . . C1 C 0.8968(2) 0.2499(2) 0.1872(2) 0.0271(8) Uani 1 1 d . A . H1 H 0.9616 0.2386 0.1774 0.032 Uiso 1 1 calc R . . C2 C 0.8724(3) 0.3289(2) 0.1993(2) 0.0312(8) Uani 1 1 d . . . H2 H 0.9186 0.3710 0.1973 0.037 Uiso 1 1 calc R A . C3 C 0.7785(3) 0.3454(2) 0.2144(2) 0.0278(8) Uani 1 1 d . A . H3 H 0.7589 0.3995 0.2225 0.033 Uiso 1 1 calc R . . C4 C 0.7139(2) 0.28297(19) 0.21771(17) 0.0220(7) Uani 1 1 d . . . H4 H 0.6497 0.2938 0.2292 0.026 Uiso 1 1 calc R A . C5 C 0.7425(2) 0.20293(19) 0.20412(17) 0.0195(7) Uani 1 1 d . A . C6 C 0.5876(2) 0.13752(18) 0.19630(16) 0.0180(6) Uani 1 1 d . A . C7 C 0.5350(2) 0.19148(19) 0.14445(18) 0.0216(7) Uani 1 1 d . . . H7 H 0.5680 0.2321 0.1183 0.026 Uiso 1 1 calc R A . C8 C 0.4367(2) 0.1854(2) 0.13174(18) 0.0254(7) Uani 1 1 d . A . H8 H 0.4012 0.2223 0.0971 0.030 Uiso 1 1 calc R . . C9 C 0.3884(2) 0.1262(2) 0.16876(19) 0.0265(8) Uani 1 1 d . . . H9 H 0.3198 0.1219 0.1612 0.032 Uiso 1 1 calc R A . C10 C 0.4433(2) 0.0736(2) 0.21698(18) 0.0237(7) Uani 1 1 d . A . H10 H 0.4109 0.0314 0.2413 0.028 Uiso 1 1 calc R . . C11 C 1.0603(2) 0.0566(2) 0.2862(2) 0.0246(7) Uani 1 1 d . A . H11 H 1.0903 0.0521 0.2388 0.030 Uiso 1 1 calc R . . C12 C 1.1182(2) 0.0525(2) 0.3569(2) 0.0291(8) Uani 1 1 d . . . H12 H 1.1864 0.0461 0.3585 0.035 Uiso 1 1 calc R A . C13 C 1.0733(3) 0.0580(2) 0.4253(2) 0.0301(8) Uani 1 1 d . A . H13 H 1.1109 0.0547 0.4751 0.036 Uiso 1 1 calc R . . C14 C 0.9751(2) 0.0682(2) 0.42187(19) 0.0260(7) Uani 1 1 d . . . H14 H 0.9448 0.0725 0.4691 0.031 Uiso 1 1 calc R A . C15 C 0.9188(2) 0.07231(18) 0.34798(17) 0.0190(6) Uani 1 1 d . A . C16 C 0.7645(2) 0.10501(19) 0.39257(17) 0.0196(7) Uani 1 1 d . A . C17 C 0.7946(3) 0.1638(2) 0.44899(19) 0.0284(8) Uani 1 1 d . . . H17 H 0.8575 0.1868 0.4501 0.034 Uiso 1 1 calc R A . C18 C 0.7333(3) 0.1884(2) 0.50284(19) 0.0316(8) Uani 1 1 d . A . H18 H 0.7542 0.2270 0.5422 0.038 Uiso 1 1 calc R . . C19 C 0.6410(3) 0.1564(2) 0.4991(2) 0.0314(8) Uani 1 1 d . . . H19 H 0.5980 0.1713 0.5364 0.038 Uiso 1 1 calc R A . C20 C 0.6133(3) 0.1026(2) 0.44014(18) 0.0250(7) Uani 1 1 d . A . H20 H 0.5490 0.0824 0.4362 0.030 Uiso 1 1 calc R . . C21 C 0.9624(2) -0.0900(2) 0.10529(18) 0.0213(7) Uani 1 1 d . A . H21 H 0.9912 -0.0525 0.0726 0.026 Uiso 1 1 calc R . . C22 C 0.9773(2) -0.1707(2) 0.09392(18) 0.0252(7) Uani 1 1 d . . . H22 H 1.0176 -0.1885 0.0557 0.030 Uiso 1 1 calc R A . C23 C 0.9326(2) -0.2259(2) 0.13901(18) 0.0227(7) Uani 1 1 d . A . H23 H 0.9403 -0.2822 0.1310 0.027 Uiso 1 1 calc R . . C24 C 0.8770(2) -0.19872(19) 0.19543(17) 0.0205(7) Uani 1 1 d . . . H24 H 0.8447 -0.2361 0.2259 0.025 Uiso 1 1 calc R A . C25 C 0.8681(2) -0.11499(19) 0.20807(16) 0.0173(6) Uani 1 1 d . A . C26 C 0.7959(2) -0.12024(18) 0.33006(16) 0.0170(6) Uani 1 1 d . A . C27 C 0.8563(2) -0.1782(2) 0.36967(18) 0.0247(7) Uani 1 1 d . . . H27 H 0.9126 -0.1960 0.3475 0.030 Uiso 1 1 calc R A . C28 C 0.8346(3) -0.2093(2) 0.44018(18) 0.0270(8) Uani 1 1 d . A . H28 H 0.8746 -0.2498 0.4660 0.032 Uiso 1 1 calc R . . C29 C 0.7538(2) -0.1814(2) 0.47379(18) 0.0236(7) Uani 1 1 d . . . H29 H 0.7383 -0.2014 0.5231 0.028 Uiso 1 1 calc R A . C30 C 0.6977(2) -0.12443(19) 0.43358(17) 0.0210(7) Uani 1 1 d . A . H30 H 0.6431 -0.1043 0.4567 0.025 Uiso 1 1 calc R . . C31 C 0.7982(2) 0.1059(2) 0.00065(18) 0.0240(7) Uani 1 1 d . A . H31 H 0.8562 0.1365 0.0020 0.029 Uiso 1 1 calc R . . C32 C 0.7345(3) 0.1088(2) -0.06665(19) 0.0298(8) Uani 1 1 d . . . H32 H 0.7476 0.1409 -0.1105 0.036 Uiso 1 1 calc R A . C33 C 0.6506(3) 0.0633(2) -0.06812(18) 0.0273(8) Uani 1 1 d . A . H33 H 0.6044 0.0645 -0.1133 0.033 Uiso 1 1 calc R . . C34 C 0.6342(2) 0.0165(2) -0.00438(17) 0.0214(7) Uani 1 1 d . . . H34 H 0.5780 -0.0164 -0.0062 0.026 Uiso 1 1 calc R A . C35 C 0.7009(2) 0.01742(18) 0.06343(17) 0.0171(6) Uani 1 1 d . A . C36 C 0.6312(2) -0.08657(18) 0.13807(17) 0.0175(6) Uani 1 1 d . A . C37 C 0.6189(2) -0.1469(2) 0.07953(18) 0.0230(7) Uani 1 1 d . . . H37 H 0.6470 -0.1405 0.0315 0.028 Uiso 1 1 calc R A . C38 C 0.5663(3) -0.2145(2) 0.09206(19) 0.0277(8) Uani 1 1 d . A . H38 H 0.5568 -0.2547 0.0523 0.033 Uiso 1 1 calc R . . C39 C 0.5264(3) -0.2247(2) 0.1635(2) 0.0290(8) Uani 1 1 d . . . H39 H 0.4895 -0.2713 0.1732 0.035 Uiso 1 1 calc R A . C40 C 0.5427(2) -0.1647(2) 0.21903(19) 0.0233(7) Uani 1 1 d . A . H40 H 0.5172 -0.1715 0.2681 0.028 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 Mn1 0.023(3) 0.0221(12) 0.012(2) -0.0045(13) 0.0033(14) 0.0083(19) Mn2 0.027(2) 0.0244(13) 0.0219(19) -0.0043(12) -0.0025(14) 0.0061(17) Cr1 0.016(2) 0.0199(13) 0.0140(18) -0.0017(12) -0.0002(15) 0.0043(17) Cr1A 0.024(2) 0.0218(10) 0.0097(16) -0.0036(11) 0.0007(13) 0.0092(17) N1 0.0199(14) 0.0228(14) 0.0157(12) 0.0025(11) -0.0001(10) -0.0018(11) N2 0.0190(13) 0.0185(13) 0.0140(12) 0.0014(10) 0.0031(10) -0.0008(10) N3 0.0218(14) 0.0188(13) 0.0118(12) -0.0009(10) 0.0034(10) -0.0002(11) N4 0.0201(14) 0.0206(14) 0.0201(13) 0.0029(11) -0.0001(11) 0.0001(11) N5 0.0210(14) 0.0232(14) 0.0116(12) 0.0006(10) 0.0013(10) 0.0005(11) N6 0.0253(14) 0.0206(14) 0.0119(12) 0.0001(10) 0.0038(10) 0.0024(11) N7 0.0185(13) 0.0220(14) 0.0140(12) -0.0012(10) 0.0020(10) 0.0001(11) N8 0.0188(13) 0.0201(13) 0.0107(11) 0.0005(10) 0.0048(10) -0.0002(10) N9 0.0206(13) 0.0196(13) 0.0123(12) -0.0011(10) 0.0030(10) -0.0007(11) N10 0.0189(13) 0.0205(14) 0.0134(12) 0.0002(10) 0.0034(10) 0.0000(11) N11 0.0189(13) 0.0192(13) 0.0120(12) 0.0010(10) 0.0029(10) -0.0005(10) N12 0.0191(13) 0.0193(13) 0.0125(12) 0.0028(10) 0.0038(10) 0.0006(11) N13 0.0359(19) 0.0326(17) 0.0262(15) 0.0051(13) 0.0027(13) 0.0084(14) N14 0.034(2) 0.0268(16) 0.0292(16) 0.0006(13) -0.0068(14) -0.0028(14) N15 0.029(2) 0.064(3) 0.062(2) -0.009(2) 0.0009(17) 0.0082(17) N16 0.0407(18) 0.0227(15) 0.0198(14) -0.0003(11) 0.0041(13) 0.0104(13) N17 0.0298(17) 0.0391(18) 0.0194(14) 0.0066(13) 0.0005(13) -0.0028(15) N18 0.0339(18) 0.055(2) 0.0380(19) 0.0023(16) 0.0112(15) 0.0118(17) C1 0.0230(17) 0.0303(19) 0.0275(17) 0.0017(15) 0.0006(14) -0.0045(14) C2 0.0287(19) 0.0273(19) 0.037(2) 0.0034(16) 0.0001(15) -0.0091(15) C3 0.039(2) 0.0166(17) 0.0266(17) -0.0009(14) -0.0006(15) -0.0006(15) C4 0.0280(18) 0.0219(17) 0.0168(15) 0.0008(13) 0.0055(13) 0.0008(14) C5 0.0250(17) 0.0232(17) 0.0104(13) 0.0025(12) 0.0020(12) -0.0008(13) C6 0.0243(17) 0.0203(16) 0.0100(13) -0.0022(12) 0.0042(12) 0.0017(13) C7 0.0279(17) 0.0207(17) 0.0165(15) 0.0008(12) 0.0032(13) 0.0037(13) C8 0.0316(19) 0.0271(18) 0.0164(15) -0.0031(13) -0.0023(13) 0.0067(15) C9 0.0189(16) 0.038(2) 0.0224(16) -0.0031(15) -0.0008(13) 0.0008(14) C10 0.0213(17) 0.0324(19) 0.0183(15) -0.0029(14) 0.0060(13) -0.0031(14) C11 0.0227(17) 0.0221(17) 0.0288(17) 0.0006(14) 0.0022(14) 0.0007(13) C12 0.0200(17) 0.0229(18) 0.043(2) 0.0017(15) -0.0041(15) -0.0002(14) C13 0.033(2) 0.0250(18) 0.0289(18) 0.0076(15) -0.0123(15) -0.0070(15) C14 0.0303(19) 0.0277(19) 0.0190(16) 0.0061(14) -0.0018(14) -0.0061(14) C15 0.0233(16) 0.0162(16) 0.0172(15) 0.0014(12) 0.0003(13) -0.0035(13) C16 0.0277(17) 0.0196(16) 0.0114(14) 0.0022(12) 0.0016(12) 0.0008(13) C17 0.040(2) 0.0247(18) 0.0206(16) -0.0023(14) 0.0031(15) -0.0096(15) C18 0.051(2) 0.0274(19) 0.0173(16) -0.0094(14) 0.0055(15) -0.0022(17) C19 0.045(2) 0.0282(19) 0.0232(17) -0.0081(15) 0.0131(16) 0.0033(16) C20 0.0307(18) 0.0259(18) 0.0197(16) -0.0027(14) 0.0081(14) 0.0005(14) C21 0.0225(16) 0.0271(18) 0.0152(14) -0.0014(13) 0.0058(12) -0.0024(13) C22 0.0259(17) 0.0330(19) 0.0182(15) -0.0072(14) 0.0096(13) 0.0009(15) C23 0.0284(18) 0.0214(17) 0.0183(15) -0.0037(13) 0.0019(13) 0.0048(14) C24 0.0242(17) 0.0223(17) 0.0154(14) 0.0011(12) 0.0035(12) 0.0015(13) C25 0.0167(15) 0.0215(16) 0.0130(14) 0.0001(12) -0.0012(12) 0.0014(12) C26 0.0195(15) 0.0191(16) 0.0124(13) -0.0021(12) 0.0013(12) 0.0002(12) C27 0.0269(18) 0.0293(19) 0.0179(15) -0.0012(14) 0.0024(13) 0.0063(14) C28 0.037(2) 0.0248(18) 0.0177(15) 0.0009(13) -0.0041(14) 0.0046(15) C29 0.0300(18) 0.0273(18) 0.0130(14) 0.0021(13) 0.0008(13) -0.0099(14) C30 0.0244(17) 0.0247(17) 0.0142(14) -0.0029(13) 0.0028(12) -0.0077(13) C31 0.0282(18) 0.0258(18) 0.0195(15) 0.0036(13) 0.0095(13) -0.0035(14) C32 0.042(2) 0.032(2) 0.0149(15) 0.0069(14) 0.0046(15) -0.0020(16) C33 0.036(2) 0.0300(19) 0.0149(15) -0.0002(14) -0.0042(14) 0.0016(15) C34 0.0232(17) 0.0247(17) 0.0159(15) -0.0005(13) 0.0011(13) -0.0010(13) C35 0.0184(15) 0.0185(16) 0.0153(14) -0.0013(12) 0.0053(12) 0.0008(12) C36 0.0179(15) 0.0203(16) 0.0142(14) -0.0005(12) 0.0016(12) -0.0005(12) C37 0.0299(18) 0.0238(17) 0.0162(15) -0.0033(13) 0.0068(13) -0.0027(14) C38 0.036(2) 0.0265(18) 0.0208(16) -0.0057(14) 0.0054(14) -0.0062(15) C39 0.035(2) 0.0252(18) 0.0275(17) 0.0020(15) 0.0082(15) -0.0111(15) C40 0.0250(17) 0.0243(17) 0.0211(16) 0.0044(13) 0.0050(13) -0.0035(14) _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 Mn1 N16 2.027(8) . ? Mn1 N3 2.141(12) . ? Mn1 N6 2.151(12) . ? Mn1 N9 2.161(12) . ? Mn1 N12 2.191(12) . ? Mn1 Cr2 2.734(8) . ? Mn2 N13 2.015(7) . ? Mn2 N10 2.148(10) . ? Mn2 N4 2.150(10) . ? Mn2 N7 2.170(11) . ? Mn2 N1 2.188(10) . ? Mn2 Cr2A 2.677(7) . ? Cr1 Cr2 2.054(8) . ? Cr1 N10 2.110(12) . ? Cr1 N4 2.125(12) . ? Cr1 N1 2.136(13) . ? Cr1 N7 2.149(13) . ? Cr1 N13 2.342(9) . ? Cr1A N9 2.094(10) . ? Cr1A Cr2A 2.110(7) . ? Cr1A N12 2.122(10) . ? Cr1A N6 2.140(10) . ? Cr1A N3 2.142(10) . ? Cr1A N16 2.354(7) . ? Cr2 N8 2.017(5) . ? Cr2 N5 2.030(4) . ? Cr2 N11 2.039(4) . ? Cr2 N2 2.049(5) . ? Cr2A N2 2.011(5) . ? Cr2A N11 2.028(4) . ? Cr2A N8 2.041(4) . ? Cr2A N5 2.042(4) . ? N1 C1 1.343(5) . ? N1 C5 1.364(5) . ? N2 C5 1.369(5) . ? N2 C6 1.371(5) . ? N3 C10 1.345(5) . ? N3 C6 1.361(4) . ? N4 C11 1.347(5) . ? N4 C15 1.363(5) . ? N5 C15 1.369(5) . ? N5 C16 1.376(4) . ? N6 C20 1.354(4) . ? N6 C16 1.357(5) . ? N7 C21 1.351(4) . ? N7 C25 1.366(4) . ? N8 C26 1.375(4) . ? N8 C25 1.376(4) . ? N9 C30 1.360(5) . ? N9 C26 1.361(5) . ? N10 C31 1.349(4) . ? N10 C35 1.358(4) . ? N11 C36 1.364(4) . ? N11 C35 1.379(4) . ? N12 C40 1.344(5) . ? N12 C36 1.364(4) . ? N13 N14 1.162(5) . ? N14 N15 1.167(5) . ? N16 N17 1.178(4) . ? N17 N18 1.170(5) . ? C1 C2 1.372(6) . ? C1 H1 0.9500 . ? C2 C3 1.382(6) . ? C2 H2 0.9500 . ? C3 C4 1.374(5) . ? C3 H3 0.9500 . ? C4 C5 1.409(5) . ? C4 H4 0.9500 . ? C6 C7 1.407(5) . ? C7 C8 1.365(5) . ? C7 H7 0.9500 . ? C8 C9 1.378(5) . ? C8 H8 0.9500 . ? C9 C10 1.373(5) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C12 1.379(5) . ? C11 H11 0.9500 . ? C12 C13 1.383(6) . ? C12 H12 0.9500 . ? C13 C14 1.370(6) . ? C13 H13 0.9500 . ? C14 C15 1.413(5) . ? C14 H14 0.9500 . ? C16 C17 1.402(5) . ? C17 C18 1.378(5) . ? C17 H17 0.9500 . ? C18 C19 1.383(6) . ? C18 H18 0.9500 . ? C19 C20 1.368(5) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C22 1.369(5) . ? C21 H21 0.9500 . ? C22 C23 1.382(5) . ? C22 H22 0.9500 . ? C23 C24 1.371(5) . ? C23 H23 0.9500 . ? C24 C25 1.411(5) . ? C24 H24 0.9500 . ? C26 C27 1.401(5) . ? C27 C28 1.371(5) . ? C27 H27 0.9500 . ? C28 C29 1.392(5) . ? C28 H28 0.9500 . ? C29 C30 1.362(5) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.375(5) . ? C31 H31 0.9500 . ? C32 C33 1.386(5) . ? C32 H32 0.9500 . ? C33 C34 1.374(5) . ? C33 H33 0.9500 . ? C34 C35 1.404(5) . ? C34 H34 0.9500 . ? C36 C37 1.410(5) . ? C37 C38 1.365(5) . ? C37 H37 0.9500 . ? C38 C39 1.400(5) . ? C38 H38 0.9500 . ? C39 C40 1.376(5) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? 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 N16 Mn1 N3 101.9(4) . . ? N16 Mn1 N6 104.6(4) . . ? N3 Mn1 N6 91.0(5) . . ? N16 Mn1 N9 98.3(5) . . ? N3 Mn1 N9 159.7(4) . . ? N6 Mn1 N9 85.9(4) . . ? N16 Mn1 N12 97.7(5) . . ? N3 Mn1 N12 88.7(4) . . ? N6 Mn1 N12 157.3(4) . . ? N9 Mn1 N12 86.6(4) . . ? N16 Mn1 Cr2 175.6(6) . . ? N3 Mn1 Cr2 80.4(3) . . ? N6 Mn1 Cr2 79.0(3) . . ? N9 Mn1 Cr2 79.2(3) . . ? N12 Mn1 Cr2 78.6(3) . . ? N13 Mn2 N10 97.7(4) . . ? N13 Mn2 N4 102.0(4) . . ? N10 Mn2 N4 160.2(3) . . ? N13 Mn2 N7 104.8(4) . . ? N10 Mn2 N7 89.8(4) . . ? N4 Mn2 N7 87.5(3) . . ? N13 Mn2 N1 96.7(4) . . ? N10 Mn2 N1 87.2(3) . . ? N4 Mn2 N1 88.2(4) . . ? N7 Mn2 N1 158.5(3) . . ? N13 Mn2 Cr2A 175.1(5) . . ? N10 Mn2 Cr2A 80.1(3) . . ? N4 Mn2 Cr2A 80.1(3) . . ? N7 Mn2 Cr2A 79.6(2) . . ? N1 Mn2 Cr2A 78.9(2) . . ? Cr2 Cr1 N10 89.8(4) . . ? Cr2 Cr1 N4 88.0(4) . . ? N10 Cr1 N4 177.8(4) . . ? Cr2 Cr1 N1 88.5(4) . . ? N10 Cr1 N1 89.6(5) . . ? N4 Cr1 N1 90.2(5) . . ? Cr2 Cr1 N7 87.3(4) . . ? N10 Cr1 N7 91.4(5) . . ? N4 Cr1 N7 88.6(4) . . ? N1 Cr1 N7 175.7(4) . . ? Cr2 Cr1 N13 177.5(6) . . ? N10 Cr1 N13 89.4(4) . . ? N4 Cr1 N13 92.7(4) . . ? N1 Cr1 N13 89.1(4) . . ? N7 Cr1 N13 95.1(4) . . ? N9 Cr1A Cr2A 89.6(3) . . ? N9 Cr1A N12 90.1(4) . . ? Cr2A Cr1A N12 88.0(3) . . ? N9 Cr1A N6 87.9(4) . . ? Cr2A Cr1A N6 87.1(3) . . ? N12 Cr1A N6 174.7(3) . . ? N9 Cr1A N3 177.2(4) . . ? Cr2A Cr1A N3 87.7(3) . . ? N12 Cr1A N3 90.5(4) . . ? N6 Cr1A N3 91.3(4) . . ? N9 Cr1A N16 90.7(3) . . ? Cr2A Cr1A N16 178.2(5) . . ? N12 Cr1A N16 90.3(3) . . ? N6 Cr1A N16 94.7(3) . . ? N3 Cr1A N16 92.0(3) . . ? N8 Cr2 N5 90.85(16) . . ? N8 Cr2 N11 89.04(16) . . ? N5 Cr2 N11 171.95(15) . . ? N8 Cr2 N2 169.08(14) . . ? N5 Cr2 N2 89.47(15) . . ? N11 Cr2 N2 89.12(16) . . ? N8 Cr2 Cr1 96.7(4) . . ? N5 Cr2 Cr1 94.8(4) . . ? N11 Cr2 Cr1 93.2(4) . . ? N2 Cr2 Cr1 94.2(4) . . ? N8 Cr2 Mn1 85.0(3) . . ? N5 Cr2 Mn1 86.4(3) . . ? N11 Cr2 Mn1 85.5(3) . . ? N2 Cr2 Mn1 84.1(3) . . ? Cr1 Cr2 Mn1 177.9(4) . . ? N2 Cr2A N11 90.49(15) . . ? N2 Cr2A N8 174.20(13) . . ? N11 Cr2A N8 88.66(15) . . ? N2 Cr2A N5 90.19(16) . . ? N11 Cr2A N5 171.35(13) . . ? N8 Cr2A N5 89.79(15) . . ? N2 Cr2A Cr1A 94.2(3) . . ? N11 Cr2A Cr1A 93.7(3) . . ? N8 Cr2A Cr1A 91.6(3) . . ? N5 Cr2A Cr1A 94.9(3) . . ? N2 Cr2A Mn2 87.2(2) . . ? N11 Cr2A Mn2 85.3(2) . . ? N8 Cr2A Mn2 87.0(2) . . ? N5 Cr2A Mn2 86.1(3) . . ? Cr1A Cr2A Mn2 178.3(3) . . ? C1 N1 C5 118.5(3) . . ? C1 N1 Cr1 123.5(3) . . ? C5 N1 Cr1 118.0(3) . . ? C1 N1 Mn2 115.4(3) . . ? C5 N1 Mn2 126.1(3) . . ? C5 N2 C6 122.3(3) . . ? C5 N2 Cr2A 122.4(2) . . ? C6 N2 Cr2A 115.3(2) . . ? C5 N2 Cr2 115.2(3) . . ? C6 N2 Cr2 122.3(2) . . ? C10 N3 C6 118.5(3) . . ? C10 N3 Mn1 115.6(3) . . ? C6 N3 Mn1 125.9(3) . . ? C10 N3 Cr1A 123.4(3) . . ? C6 N3 Cr1A 117.7(3) . . ? C11 N4 C15 119.3(3) . . ? C11 N4 Cr1 122.6(3) . . ? C15 N4 Cr1 117.9(3) . . ? C11 N4 Mn2 114.4(3) . . ? C15 N4 Mn2 126.3(3) . . ? C15 N5 C16 122.7(3) . . ? C15 N5 Cr2 114.3(2) . . ? C16 N5 Cr2 123.0(2) . . ? C15 N5 Cr2A 121.7(2) . . ? C16 N5 Cr2A 115.3(2) . . ? C20 N6 C16 118.4(3) . . ? C20 N6 Cr1A 121.7(3) . . ? C16 N6 Cr1A 119.8(3) . . ? C20 N6 Mn1 113.0(3) . . ? C16 N6 Mn1 128.4(3) . . ? C21 N7 C25 118.4(3) . . ? C21 N7 Cr1 122.9(3) . . ? C25 N7 Cr1 118.5(3) . . ? C21 N7 Mn2 114.8(3) . . ? C25 N7 Mn2 126.8(3) . . ? C26 N8 C25 121.8(3) . . ? C26 N8 Cr2 124.1(2) . . ? C25 N8 Cr2 114.1(2) . . ? C26 N8 Cr2A 117.1(2) . . ? C25 N8 Cr2A 120.9(2) . . ? C30 N9 C26 118.8(3) . . ? C30 N9 Cr1A 123.4(3) . . ? C26 N9 Cr1A 117.8(3) . . ? C30 N9 Mn1 115.0(3) . . ? C26 N9 Mn1 126.2(3) . . ? C31 N10 C35 118.7(3) . . ? C31 N10 Cr1 123.7(3) . . ? C35 N10 Cr1 117.5(3) . . ? C31 N10 Mn2 115.8(3) . . ? C35 N10 Mn2 125.5(3) . . ? C36 N11 C35 122.5(3) . . ? C36 N11 Cr2A 115.6(2) . . ? C35 N11 Cr2A 121.9(2) . . ? C36 N11 Cr2 121.9(2) . . ? C35 N11 Cr2 115.5(2) . . ? C40 N12 C36 119.0(3) . . ? C40 N12 Cr1A 122.2(3) . . ? C36 N12 Cr1A 118.5(3) . . ? C40 N12 Mn1 114.7(3) . . ? C36 N12 Mn1 126.3(3) . . ? N14 N13 Mn2 139.8(4) . . ? N14 N13 Cr1 140.8(4) . . ? N13 N14 N15 178.8(4) . . ? N17 N16 Mn1 127.1(4) . . ? N17 N16 Cr1A 128.6(4) . . ? N18 N17 N16 179.5(4) . . ? N1 C1 C2 124.1(3) . . ? N1 C1 H1 117.9 . . ? C2 C1 H1 117.9 . . ? C1 C2 C3 118.0(3) . . ? C1 C2 H2 121.0 . . ? C3 C2 H2 121.0 . . ? C4 C3 C2 119.4(3) . . ? C4 C3 H3 120.3 . . ? C2 C3 H3 120.3 . . ? C3 C4 C5 120.3(3) . . ? C3 C4 H4 119.9 . . ? C5 C4 H4 119.9 . . ? N1 C5 N2 114.6(3) . . ? N1 C5 C4 119.6(3) . . ? N2 C5 C4 125.7(3) . . ? N3 C6 N2 115.5(3) . . ? N3 C6 C7 119.7(3) . . ? N2 C6 C7 124.6(3) . . ? C8 C7 C6 119.9(3) . . ? C8 C7 H7 120.0 . . ? C6 C7 H7 120.0 . . ? C7 C8 C9 120.4(3) . . ? C7 C8 H8 119.8 . . ? C9 C8 H8 119.8 . . ? C10 C9 C8 117.4(3) . . ? C10 C9 H9 121.3 . . ? C8 C9 H9 121.3 . . ? N3 C10 C9 124.0(3) . . ? N3 C10 H10 118.0 . . ? C9 C10 H10 118.0 . . ? N4 C11 C12 123.5(3) . . ? N4 C11 H11 118.2 . . ? C12 C11 H11 118.2 . . ? C11 C12 C13 117.5(4) . . ? C11 C12 H12 121.3 . . ? C13 C12 H12 121.3 . . ? C14 C13 C12 120.4(3) . . ? C14 C13 H13 119.8 . . ? C12 C13 H13 119.8 . . ? C13 C14 C15 120.0(3) . . ? C13 C14 H14 120.0 . . ? C15 C14 H14 120.0 . . ? N4 C15 N5 115.0(3) . . ? N4 C15 C14 119.2(3) . . ? N5 C15 C14 125.6(3) . . ? N6 C16 N5 114.8(3) . . ? N6 C16 C17 120.0(3) . . ? N5 C16 C17 125.1(3) . . ? C18 C17 C16 120.1(3) . . ? C18 C17 H17 119.9 . . ? C16 C17 H17 119.9 . . ? C17 C18 C19 119.4(3) . . ? C17 C18 H18 120.3 . . ? C19 C18 H18 120.3 . . ? C20 C19 C18 118.1(3) . . ? C20 C19 H19 120.9 . . ? C18 C19 H19 120.9 . . ? N6 C20 C19 123.7(3) . . ? N6 C20 H20 118.1 . . ? C19 C20 H20 118.1 . . ? N7 C21 C22 123.2(3) . . ? N7 C21 H21 118.4 . . ? C22 C21 H21 118.4 . . ? C21 C22 C23 118.9(3) . . ? C21 C22 H22 120.6 . . ? C23 C22 H22 120.6 . . ? C24 C23 C22 119.5(3) . . ? C24 C23 H23 120.2 . . ? C22 C23 H23 120.2 . . ? C23 C24 C25 119.7(3) . . ? C23 C24 H24 120.2 . . ? C25 C24 H24 120.2 . . ? N7 C25 N8 114.8(3) . . ? N7 C25 C24 120.2(3) . . ? N8 C25 C24 124.7(3) . . ? N9 C26 N8 114.5(3) . . ? N9 C26 C27 119.6(3) . . ? N8 C26 C27 125.7(3) . . ? C28 C27 C26 120.3(3) . . ? C28 C27 H27 119.8 . . ? C26 C27 H27 119.8 . . ? C27 C28 C29 119.8(3) . . ? C27 C28 H28 120.1 . . ? C29 C28 H28 120.1 . . ? C30 C29 C28 117.8(3) . . ? C30 C29 H29 121.1 . . ? C28 C29 H29 121.1 . . ? N9 C30 C29 123.6(3) . . ? N9 C30 H30 118.2 . . ? C29 C30 H30 118.2 . . ? N10 C31 C32 123.8(3) . . ? N10 C31 H31 118.1 . . ? C32 C31 H31 118.1 . . ? C31 C32 C33 117.5(3) . . ? C31 C32 H32 121.2 . . ? C33 C32 H32 121.2 . . ? C34 C33 C32 120.1(3) . . ? C34 C33 H33 120.0 . . ? C32 C33 H33 120.0 . . ? C33 C34 C35 119.7(3) . . ? C33 C34 H34 120.1 . . ? C35 C34 H34 120.1 . . ? N10 C35 N11 114.8(3) . . ? N10 C35 C34 120.1(3) . . ? N11 C35 C34 124.9(3) . . ? N11 C36 N12 115.0(3) . . ? N11 C36 C37 124.9(3) . . ? N12 C36 C37 119.9(3) . . ? C38 C37 C36 119.8(3) . . ? C38 C37 H37 120.1 . . ? C36 C37 H37 120.1 . . ? C37 C38 C39 120.1(3) . . ? C37 C38 H38 119.9 . . ? C39 C38 H38 119.9 . . ? C40 C39 C38 117.4(3) . . ? C40 C39 H39 121.3 . . ? C38 C39 H39 121.3 . . ? N12 C40 C39 123.7(3) . . ? N12 C40 H40 118.2 . . ? C39 C40 H40 118.2 . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 25.54 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.401 _refine_diff_density_min -0.644 _refine_diff_density_rms 0.076 #======================================================== # END compound 4(100K) #======================================================== #======================================================== # Compound 5(100 K) #======================================================== data_compound5(100K) _database_code_depnum_ccdc_archive 'CCDC 864425' #TrackingRef '- combined CIF azides.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C40 H32 Cr2 Fe N18, C4 H10 O' _chemical_formula_sum 'C44 H42 Cr2 Fe N18 O' _chemical_formula_weight 998.11 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' Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/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 15.9450(5) _cell_length_b 16.2777(5) _cell_length_c 17.6430(6) _cell_angle_alpha 90.00 _cell_angle_beta 104.433(2) _cell_angle_gamma 90.00 _cell_volume 4434.7(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9778 _cell_measurement_theta_min 2.3473 _cell_measurement_theta_max 30.0977 _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.495 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2055 _exptl_absorpt_coefficient_mu 0.860 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.7776 _exptl_absorpt_correction_T_max 0.9091 _exptl_absorpt_process_details ; SADABS (Bruker-AXS, 2007) ; _exptl_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'microfocus sealed x-ray tube' _diffrn_radiation_monochromator 'mirror optics' _diffrn_measurement_device_type 'Bruker SMART APEX2 area detector' _diffrn_measurement_method '0.60\% \w and 0.6\% \f scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 121446 _diffrn_reflns_av_R_equivalents 0.0987 _diffrn_reflns_av_sigmaI/netI 0.0383 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.73 _diffrn_reflns_theta_max 30.13 _reflns_number_total 13042 _reflns_number_gt 10839 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 Ver. 2.1-4 (Bruker-AXS, 2009)' _computing_cell_refinement 'SAINT Ver. 7.24A (Bruker-AXS, 2007)' _computing_data_reduction 'SAINT Ver. 7.24A' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXTL, OLEX2 (Dolomanov et al., 2009)' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _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^)+(0.1000P)^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 13042 _refine_ls_number_parameters 624 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0496 _refine_ls_R_factor_gt 0.0403 _refine_ls_wR_factor_ref 0.1513 _refine_ls_wR_factor_gt 0.1443 _refine_ls_goodness_of_fit_ref 1.126 _refine_ls_restrained_S_all 1.129 _refine_ls_shift/su_max 0.002 _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 0.85879(10) 0.51133(15) 0.20780(15) 0.0151(2) Uani 0.60 1 d PD A 1 Cr2 Cr 0.7617(2) 0.4738(3) 0.2619(3) 0.0151(4) Uani 0.60 1 d PD A 1 Fe1 Fe 0.64419(19) 0.4287(3) 0.3289(2) 0.0196(4) Uani 0.60 1 d PD A 1 Cr1A Cr 0.6580(3) 0.4332(4) 0.3219(4) 0.0150(4) Uani 0.40 1 d PD A 2 Cr2A Cr 0.7489(3) 0.4692(4) 0.2696(4) 0.0123(5) Uani 0.40 1 d PD A 2 Fe1A Fe 0.87772(13) 0.5165(2) 0.2038(2) 0.0130(3) Uani 0.40 1 d PD A 2 N1 N 0.56770(8) 0.43616(8) 0.21273(8) 0.0149(3) Uani 1 1 d . . . N2 N 0.68600(8) 0.42459(8) 0.16179(8) 0.0142(3) Uani 1 1 d . . . N3 N 0.81077(9) 0.42770(9) 0.11771(8) 0.0162(3) Uani 1 1 d . . . N4 N 0.68579(8) 0.30923(8) 0.30205(8) 0.0158(3) Uani 1 1 d . . . N5 N 0.81613(8) 0.36213(8) 0.29185(8) 0.0145(3) Uani 1 1 d . . . N6 N 0.94226(9) 0.41893(9) 0.27392(8) 0.0160(3) Uani 1 1 d . . . N7 N 0.74791(9) 0.43598(8) 0.43167(8) 0.0152(3) Uani 1 1 d . . . N8 N 0.82489(9) 0.51954(8) 0.36843(8) 0.0154(3) Uani 1 1 d . . . N9 N 0.90021(9) 0.59914(9) 0.30014(8) 0.0166(3) Uani 1 1 d . . . N10 N 0.62308(9) 0.55736(9) 0.33264(8) 0.0163(3) Uani 1 1 d . . . N11 N 0.69726(9) 0.58224(8) 0.23844(8) 0.0151(3) Uani 1 1 d . . . N12 N 0.77392(8) 0.59892(9) 0.14491(8) 0.0159(3) Uani 1 1 d . . . N13 N 0.54844(10) 0.39362(10) 0.37794(10) 0.0257(3) Uani 1 1 d . . . N14 N 0.54164(9) 0.33699(10) 0.41800(9) 0.0208(3) Uani 1 1 d . A . N15 N 0.53459(10) 0.28091(12) 0.45766(10) 0.0303(4) Uani 1 1 d . . . N16 N 0.97326(11) 0.55225(11) 0.16072(10) 0.0279(3) Uani 1 1 d . . . N17 N 0.98415(9) 0.58542(9) 0.10441(9) 0.0196(3) Uani 1 1 d . A . N18 N 0.99494(11) 0.61774(11) 0.04880(10) 0.0288(4) Uani 1 1 d . . . C1 C 0.48277(10) 0.45139(11) 0.20563(11) 0.0188(3) Uani 1 1 d . A . H1 H 0.4638 0.4600 0.2520 0.023 Uiso 1 1 calc R . . C2 C 0.42244(11) 0.45510(11) 0.13500(11) 0.0221(3) Uani 1 1 d . . . H2 H 0.3633 0.4668 0.1319 0.027 Uiso 1 1 calc R A . C3 C 0.45182(11) 0.44083(11) 0.06767(11) 0.0220(3) Uani 1 1 d . A . H3 H 0.4119 0.4415 0.0177 0.026 Uiso 1 1 calc R . . C4 C 0.53783(11) 0.42591(11) 0.07342(10) 0.0193(3) Uani 1 1 d . . . H4 H 0.5572 0.4152 0.0276 0.023 Uiso 1 1 calc R A . C5 C 0.59762(10) 0.42638(10) 0.14743(9) 0.0153(3) Uani 1 1 d . A . C6 C 0.72929(10) 0.39740(10) 0.10809(9) 0.0154(3) Uani 1 1 d . A . C7 C 0.69688(11) 0.33956(10) 0.04831(10) 0.0202(3) Uani 1 1 d . . . H7 H 0.6419 0.3149 0.0441 0.024 Uiso 1 1 calc R A . C8 C 0.74455(12) 0.31904(11) -0.00352(10) 0.0242(4) Uani 1 1 d . A . H8 H 0.7215 0.2823 -0.0454 0.029 Uiso 1 1 calc R . . C9 C 0.82671(12) 0.35209(12) 0.00523(11) 0.0253(4) Uani 1 1 d . . . H9 H 0.8605 0.3392 -0.0305 0.030 Uiso 1 1 calc R A . C10 C 0.85753(11) 0.40405(11) 0.06730(10) 0.0203(3) Uani 1 1 d . A . H10 H 0.9149 0.4245 0.0752 0.024 Uiso 1 1 calc R . . C11 C 0.62769(11) 0.24700(11) 0.29313(10) 0.0201(3) Uani 1 1 d . A . H11 H 0.5710 0.2590 0.2982 0.024 Uiso 1 1 calc R . . C12 C 0.64645(12) 0.16760(11) 0.27715(11) 0.0241(4) Uani 1 1 d . . . H12 H 0.6043 0.1254 0.2724 0.029 Uiso 1 1 calc R A . C13 C 0.72907(12) 0.15040(11) 0.26803(11) 0.0242(4) Uani 1 1 d . A . H13 H 0.7442 0.0959 0.2575 0.029 Uiso 1 1 calc R . . C14 C 0.78864(11) 0.21318(10) 0.27450(10) 0.0206(3) Uani 1 1 d . . . H14 H 0.8448 0.2023 0.2677 0.025 Uiso 1 1 calc R A . C15 C 0.76580(10) 0.29352(10) 0.29128(9) 0.0150(3) Uani 1 1 d . A . C16 C 0.90455(10) 0.35795(10) 0.30678(9) 0.0147(3) Uani 1 1 d . A . C17 C 0.95603(10) 0.29951(10) 0.35602(10) 0.0178(3) Uani 1 1 d . . . H17 H 0.9296 0.2579 0.3799 0.021 Uiso 1 1 calc R A . C18 C 1.04471(10) 0.30266(11) 0.36958(10) 0.0198(3) Uani 1 1 d . A . H18 H 1.0798 0.2632 0.4026 0.024 Uiso 1 1 calc R . . C19 C 1.08270(11) 0.36454(12) 0.33436(10) 0.0222(3) Uani 1 1 d . . . H19 H 1.1438 0.3674 0.3421 0.027 Uiso 1 1 calc R A . C20 C 1.02950(10) 0.42110(11) 0.28831(10) 0.0201(3) Uani 1 1 d . A . H20 H 1.0553 0.4639 0.2654 0.024 Uiso 1 1 calc R . . C21 C 0.74146(11) 0.39005(10) 0.49404(10) 0.0193(3) Uani 1 1 d . A . H21 H 0.6907 0.3580 0.4898 0.023 Uiso 1 1 calc R . . C22 C 0.80459(12) 0.38753(11) 0.56320(10) 0.0227(3) Uani 1 1 d . . . H22 H 0.7984 0.3537 0.6053 0.027 Uiso 1 1 calc R A . C23 C 0.87802(11) 0.43617(11) 0.56961(10) 0.0218(3) Uani 1 1 d . A . H23 H 0.9226 0.4361 0.6167 0.026 Uiso 1 1 calc R . . C24 C 0.88566(11) 0.48421(11) 0.50749(10) 0.0194(3) Uani 1 1 d . . . H24 H 0.9349 0.5185 0.5121 0.023 Uiso 1 1 calc R A . C25 C 0.81985(10) 0.48230(10) 0.43663(9) 0.0152(3) Uani 1 1 d . A . C26 C 0.87411(10) 0.58836(10) 0.36693(9) 0.0159(3) Uani 1 1 d . A . C27 C 0.89247(11) 0.64917(11) 0.42616(10) 0.0215(3) Uani 1 1 d . . . H27 H 0.8728 0.6425 0.4723 0.026 Uiso 1 1 calc R A . C28 C 0.93879(12) 0.71781(12) 0.41669(11) 0.0265(4) Uani 1 1 d . A . H28 H 0.9522 0.7583 0.4566 0.032 Uiso 1 1 calc R . . C29 C 0.96609(12) 0.72772(12) 0.34813(12) 0.0263(4) Uani 1 1 d . . . H29 H 0.9989 0.7745 0.3408 0.032 Uiso 1 1 calc R A . C30 C 0.94447(11) 0.66836(11) 0.29162(10) 0.0208(3) Uani 1 1 d . A . H30 H 0.9613 0.6760 0.2441 0.025 Uiso 1 1 calc R . . C31 C 0.57586(11) 0.58307(11) 0.38243(10) 0.0190(3) Uani 1 1 d . A . H31 H 0.5579 0.5433 0.4146 0.023 Uiso 1 1 calc R . . C32 C 0.55259(11) 0.66382(12) 0.38867(11) 0.0227(3) Uani 1 1 d . . . H32 H 0.5173 0.6794 0.4225 0.027 Uiso 1 1 calc R A . C33 C 0.58269(11) 0.72203(11) 0.34353(11) 0.0229(3) Uani 1 1 d . A . H33 H 0.5697 0.7786 0.3476 0.028 Uiso 1 1 calc R . . C34 C 0.63094(11) 0.69742(10) 0.29353(10) 0.0200(3) Uani 1 1 d . . . H34 H 0.6523 0.7370 0.2635 0.024 Uiso 1 1 calc R A . C35 C 0.64896(10) 0.61355(10) 0.28647(9) 0.0155(3) Uani 1 1 d . A . C36 C 0.70355(10) 0.62096(10) 0.17095(9) 0.0153(3) Uani 1 1 d . A . C37 C 0.64125(11) 0.67493(10) 0.12601(10) 0.0187(3) Uani 1 1 d . . . H37 H 0.5907 0.6884 0.1426 0.022 Uiso 1 1 calc R A . C38 C 0.65422(11) 0.70788(11) 0.05800(10) 0.0220(3) Uani 1 1 d . A . H38 H 0.6133 0.7454 0.0284 0.026 Uiso 1 1 calc R . . C39 C 0.72718(11) 0.68634(11) 0.03240(10) 0.0218(3) Uani 1 1 d . . . H39 H 0.7377 0.7094 -0.0138 0.026 Uiso 1 1 calc R A . C40 C 0.78342(11) 0.63033(11) 0.07663(10) 0.0192(3) Uani 1 1 d . A . H40 H 0.8316 0.6128 0.0581 0.023 Uiso 1 1 calc R . . O1 O 0.74275(9) 0.55938(9) 0.74490(8) 0.0277(3) Uani 1 1 d . . . C41 C 0.77998(12) 0.60802(12) 0.81172(12) 0.0278(4) Uani 1 1 d . . . H41A H 0.7337 0.6341 0.8318 0.033 Uiso 1 1 calc R . . H41B H 0.8162 0.6519 0.7975 0.033 Uiso 1 1 calc R . . C42 C 0.83484(14) 0.55304(16) 0.87380(13) 0.0364(5) Uani 1 1 d . . . H42C H 0.8608 0.5857 0.9204 0.055 Uiso 1 1 calc R . . H42B H 0.8808 0.5279 0.8536 0.055 Uiso 1 1 calc R . . H42A H 0.7985 0.5099 0.8876 0.055 Uiso 1 1 calc R . . C43 C 0.68747(11) 0.60536(12) 0.68458(11) 0.0236(4) Uani 1 1 d . . . H43B H 0.7183 0.6547 0.6730 0.028 Uiso 1 1 calc R . . H43A H 0.6360 0.6237 0.7019 0.028 Uiso 1 1 calc R . . C44 C 0.65940(14) 0.55387(16) 0.61223(14) 0.0393(5) Uani 1 1 d . . . H44A H 0.6227 0.5088 0.6220 0.059 Uiso 1 1 calc R . . H44C H 0.7105 0.5312 0.5983 0.059 Uiso 1 1 calc R . . H44B H 0.6266 0.5879 0.5691 0.059 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 0.0127(7) 0.0168(4) 0.0150(4) -0.0002(3) 0.0018(5) 0.0007(5) Cr2 0.0125(10) 0.0132(6) 0.0169(8) -0.0022(5) -0.0014(5) 0.0012(6) Fe1 0.0171(9) 0.0193(5) 0.0197(7) -0.0022(4) -0.0003(5) 0.0024(6) Cr1A 0.0118(11) 0.0155(7) 0.0164(9) -0.0024(6) 0.0009(7) 0.0015(8) Cr2A 0.0085(11) 0.0126(6) 0.0149(10) -0.0008(6) 0.0010(6) -0.0008(7) Fe1A 0.0086(8) 0.0160(5) 0.0151(4) 0.0012(3) 0.0043(6) -0.0011(6) N1 0.0125(6) 0.0144(6) 0.0175(6) 0.0000(5) 0.0029(5) -0.0014(5) N2 0.0129(6) 0.0165(6) 0.0129(6) -0.0008(5) 0.0024(5) -0.0006(5) N3 0.0163(6) 0.0179(7) 0.0148(6) 0.0001(5) 0.0044(5) 0.0008(5) N4 0.0147(6) 0.0168(6) 0.0155(6) 0.0008(5) 0.0030(5) -0.0009(5) N5 0.0123(6) 0.0143(6) 0.0165(6) 0.0008(5) 0.0027(5) 0.0009(5) N6 0.0144(6) 0.0189(6) 0.0149(6) -0.0005(5) 0.0041(5) -0.0015(5) N7 0.0142(6) 0.0153(6) 0.0159(6) 0.0000(5) 0.0036(5) 0.0000(5) N8 0.0151(6) 0.0169(6) 0.0138(6) -0.0010(5) 0.0031(5) -0.0037(5) N9 0.0144(6) 0.0169(6) 0.0175(6) 0.0020(5) 0.0018(5) -0.0018(5) N10 0.0156(6) 0.0177(6) 0.0150(6) -0.0020(5) 0.0031(5) -0.0009(5) N11 0.0156(6) 0.0140(6) 0.0162(6) 0.0004(5) 0.0048(5) 0.0003(5) N12 0.0142(6) 0.0166(6) 0.0159(6) 0.0015(5) 0.0020(5) -0.0005(5) N13 0.0196(7) 0.0284(8) 0.0292(8) 0.0051(7) 0.0064(6) 0.0026(6) N14 0.0110(6) 0.0290(8) 0.0228(7) -0.0038(6) 0.0048(5) -0.0018(5) N15 0.0246(8) 0.0379(10) 0.0303(8) 0.0092(7) 0.0106(6) -0.0031(7) N16 0.0276(8) 0.0341(9) 0.0232(8) 0.0063(7) 0.0086(6) 0.0047(7) N17 0.0149(6) 0.0184(7) 0.0251(7) -0.0014(6) 0.0045(5) -0.0001(5) N18 0.0253(8) 0.0319(9) 0.0308(8) 0.0091(7) 0.0099(7) 0.0008(7) C1 0.0142(7) 0.0183(7) 0.0243(8) 0.0013(6) 0.0055(6) -0.0014(6) C2 0.0120(7) 0.0218(8) 0.0301(9) 0.0035(7) 0.0005(6) -0.0021(6) C3 0.0176(7) 0.0212(8) 0.0224(8) 0.0032(6) -0.0040(6) -0.0039(6) C4 0.0191(7) 0.0212(8) 0.0158(7) 0.0008(6) 0.0010(6) -0.0027(6) C5 0.0152(7) 0.0131(7) 0.0165(7) 0.0007(5) 0.0017(6) -0.0020(5) C6 0.0162(7) 0.0160(7) 0.0140(7) 0.0014(6) 0.0036(5) 0.0009(6) C7 0.0220(8) 0.0182(8) 0.0198(8) -0.0019(6) 0.0043(6) -0.0027(6) C8 0.0329(9) 0.0212(8) 0.0188(8) -0.0036(7) 0.0067(7) 0.0001(7) C9 0.0296(9) 0.0263(9) 0.0230(8) -0.0044(7) 0.0123(7) 0.0006(7) C10 0.0204(8) 0.0231(8) 0.0195(8) 0.0008(6) 0.0090(6) 0.0014(6) C11 0.0185(7) 0.0210(8) 0.0196(8) 0.0011(6) 0.0023(6) -0.0050(6) C12 0.0237(8) 0.0198(8) 0.0269(9) -0.0002(7) 0.0025(7) -0.0072(7) C13 0.0291(9) 0.0140(7) 0.0274(9) -0.0014(6) 0.0032(7) -0.0024(7) C14 0.0212(8) 0.0164(7) 0.0235(8) -0.0011(6) 0.0043(6) 0.0019(6) C15 0.0159(7) 0.0141(7) 0.0144(7) 0.0015(5) 0.0023(5) 0.0000(5) C16 0.0130(6) 0.0170(7) 0.0142(7) -0.0017(6) 0.0036(5) 0.0004(5) C17 0.0177(7) 0.0182(7) 0.0170(7) 0.0002(6) 0.0037(6) 0.0019(6) C18 0.0164(7) 0.0233(8) 0.0183(7) -0.0023(6) 0.0014(6) 0.0052(6) C19 0.0137(7) 0.0311(9) 0.0219(8) -0.0044(7) 0.0044(6) 0.0003(6) C20 0.0156(7) 0.0260(8) 0.0196(8) -0.0044(7) 0.0060(6) -0.0038(6) C21 0.0198(7) 0.0182(7) 0.0201(8) 0.0016(6) 0.0056(6) -0.0016(6) C22 0.0265(8) 0.0231(8) 0.0184(8) 0.0041(6) 0.0051(7) 0.0003(7) C23 0.0223(8) 0.0235(8) 0.0163(7) 0.0009(6) -0.0012(6) 0.0014(6) C24 0.0153(7) 0.0216(8) 0.0199(8) -0.0005(6) 0.0020(6) -0.0018(6) C25 0.0147(7) 0.0155(7) 0.0152(7) -0.0012(6) 0.0034(5) 0.0001(5) C26 0.0123(6) 0.0170(7) 0.0175(7) 0.0001(6) 0.0020(5) -0.0017(5) C27 0.0229(8) 0.0204(8) 0.0198(8) -0.0024(6) 0.0027(6) -0.0046(6) C28 0.0306(9) 0.0194(8) 0.0257(9) -0.0025(7) -0.0002(7) -0.0070(7) C29 0.0265(8) 0.0191(8) 0.0300(9) 0.0039(7) 0.0011(7) -0.0069(7) C30 0.0182(7) 0.0205(8) 0.0230(8) 0.0056(6) 0.0034(6) -0.0028(6) C31 0.0180(7) 0.0236(8) 0.0167(7) -0.0024(6) 0.0067(6) -0.0013(6) C32 0.0202(8) 0.0274(9) 0.0210(8) -0.0078(7) 0.0059(6) 0.0015(7) C33 0.0241(8) 0.0200(8) 0.0226(8) -0.0057(7) 0.0019(7) 0.0036(7) C34 0.0230(8) 0.0157(7) 0.0200(8) -0.0006(6) 0.0028(6) 0.0015(6) C35 0.0147(6) 0.0159(7) 0.0149(7) -0.0022(6) 0.0015(5) 0.0001(5) C36 0.0160(7) 0.0135(7) 0.0153(7) -0.0008(6) 0.0018(5) -0.0021(5) C37 0.0181(7) 0.0190(8) 0.0180(7) -0.0007(6) 0.0028(6) 0.0028(6) C38 0.0232(8) 0.0224(8) 0.0183(7) 0.0029(6) 0.0013(6) 0.0036(6) C39 0.0213(8) 0.0250(9) 0.0181(8) 0.0038(7) 0.0028(6) -0.0014(7) C40 0.0156(7) 0.0242(8) 0.0174(7) 0.0017(6) 0.0034(6) -0.0024(6) O1 0.0268(7) 0.0228(7) 0.0310(7) -0.0002(5) 0.0024(6) 0.0024(5) C41 0.0246(9) 0.0275(9) 0.0327(10) -0.0024(8) 0.0098(7) -0.0035(7) C42 0.0255(9) 0.0524(14) 0.0294(10) 0.0001(10) 0.0032(8) 0.0091(9) C43 0.0185(7) 0.0256(9) 0.0275(9) 0.0031(7) 0.0073(7) 0.0030(7) C44 0.0303(10) 0.0456(13) 0.0368(12) -0.0087(10) -0.0016(9) 0.0117(10) _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 N3 2.088(3) . ? Cr1 N12 2.085(3) . ? Cr1 Cr2 2.102(3) . ? Cr1 N6 2.149(3) . ? Cr1 N9 2.144(3) . ? Cr1 N16 2.285(2) . ? Cr2 N5 2.027(5) . ? Cr2 N11 2.032(5) . ? Cr2 N2 2.038(5) . ? Cr2 N8 2.040(5) . ? Cr2 Fe1 2.560(3) . ? Fe1 N13 2.016(3) . ? Fe1 N1 2.111(4) . ? Fe1 N10 2.125(4) . ? Fe1 N7 2.131(4) . ? Fe1 N4 2.145(4) . ? Cr1A Cr2A 1.990(5) . ? Cr1A N1 2.099(7) . ? Cr1A N7 2.103(7) . ? Cr1A N4 2.115(7) . ? Cr1A N10 2.117(7) . ? Cr1A N13 2.304(4) . ? Cr2A N8 2.031(7) . ? Cr2A N5 2.033(7) . ? Cr2A N11 2.034(7) . ? Cr2A N2 2.050(7) . ? Cr2A Fe1A 2.711(4) . ? Fe1A N16 1.953(2) . ? Fe1A N6 2.117(4) . ? Fe1A N9 2.126(4) . ? Fe1A N12 2.182(3) . ? Fe1A N3 2.175(4) . ? N1 C1 1.351(2) . ? N1 C5 1.362(2) . ? N2 C5 1.369(2) . ? N2 C6 1.377(2) . ? N3 C10 1.351(2) . ? N3 C6 1.360(2) . ? N4 C11 1.355(2) . ? N4 C15 1.360(2) . ? N5 C16 1.3699(19) . ? N5 C15 1.374(2) . ? N6 C20 1.351(2) . ? N6 C16 1.363(2) . ? N7 C21 1.355(2) . ? N7 C25 1.357(2) . ? N8 C25 1.367(2) . ? N8 C26 1.372(2) . ? N9 C26 1.355(2) . ? N9 C30 1.358(2) . ? N10 C35 1.356(2) . ? N10 C31 1.358(2) . ? N11 C36 1.373(2) . ? N11 C35 1.377(2) . ? N12 C40 1.352(2) . ? N12 C36 1.362(2) . ? N13 N14 1.183(2) . ? N14 N15 1.173(2) . ? N16 N17 1.181(2) . ? N17 N18 1.163(2) . ? C1 C2 1.373(2) . ? C1 H1 0.9500 . ? C2 C3 1.401(3) . ? C2 H2 0.9500 . ? C3 C4 1.371(2) . ? C3 H3 0.9500 . ? C4 C5 1.412(2) . ? C4 H4 0.9500 . ? C6 C7 1.412(2) . ? C7 C8 1.368(3) . ? C7 H7 0.9500 . ? C8 C9 1.389(3) . ? C8 H8 0.9500 . ? C9 C10 1.374(2) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C12 1.372(3) . ? C11 H11 0.9500 . ? C12 C13 1.395(3) . ? C12 H12 0.9500 . ? C13 C14 1.380(2) . ? C13 H13 0.9500 . ? C14 C15 1.409(2) . ? C14 H14 0.9500 . ? C16 C17 1.406(2) . ? C17 C18 1.375(2) . ? C17 H17 0.9500 . ? C18 C19 1.398(3) . ? C18 H18 0.9500 . ? C19 C20 1.372(3) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C22 1.375(2) . ? C21 H21 0.9500 . ? C22 C23 1.394(3) . ? C22 H22 0.9500 . ? C23 C24 1.376(2) . ? C23 H23 0.9500 . ? C24 C25 1.418(2) . ? C24 H24 0.9500 . ? C26 C27 1.416(2) . ? C27 C28 1.372(2) . ? C27 H27 0.9500 . ? C28 C29 1.393(3) . ? C28 H28 0.9500 . ? C29 C30 1.369(3) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.378(2) . ? C31 H31 0.9500 . ? C32 C33 1.398(3) . ? C32 H32 0.9500 . ? C33 C34 1.367(3) . ? C33 H33 0.9500 . ? C34 C35 1.407(2) . ? C34 H34 0.9500 . ? C36 C37 1.412(2) . ? C37 C38 1.376(2) . ? C37 H37 0.9500 . ? C38 C39 1.394(3) . ? C38 H38 0.9500 . ? C39 C40 1.377(2) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? O1 C43 1.415(2) . ? O1 C41 1.421(2) . ? C41 C42 1.513(3) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42C 0.9800 . ? C42 H42B 0.9800 . ? C42 H42A 0.9800 . ? C43 C44 1.499(3) . ? C43 H43B 0.9900 . ? C43 H43A 0.9900 . ? C44 H44A 0.9800 . ? C44 H44C 0.9800 . ? C44 H44B 0.9800 . ? 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 N3 Cr1 N12 88.53(11) . . ? N3 Cr1 Cr2 89.09(16) . . ? N12 Cr1 Cr2 89.22(15) . . ? N3 Cr1 N6 90.97(11) . . ? N12 Cr1 N6 177.85(9) . . ? Cr2 Cr1 N6 88.67(16) . . ? N3 Cr1 N9 176.55(10) . . ? N12 Cr1 N9 89.12(11) . . ? Cr2 Cr1 N9 88.35(16) . . ? N6 Cr1 N9 91.28(11) . . ? N3 Cr1 N16 95.04(10) . . ? N12 Cr1 N16 94.50(10) . . ? Cr2 Cr1 N16 174.50(19) . . ? N6 Cr1 N16 87.63(8) . . ? N9 Cr1 N16 87.66(9) . . ? N5 Cr2 N11 173.64(15) . . ? N5 Cr2 N2 89.79(19) . . ? N11 Cr2 N2 90.29(19) . . ? N5 Cr2 N8 90.33(19) . . ? N11 Cr2 N8 88.79(19) . . ? N2 Cr2 N8 172.70(15) . . ? N5 Cr2 Cr1 93.62(17) . . ? N11 Cr2 Cr1 92.72(17) . . ? N2 Cr2 Cr1 93.74(18) . . ? N8 Cr2 Cr1 93.53(17) . . ? N5 Cr2 Fe1 86.41(16) . . ? N11 Cr2 Fe1 87.24(16) . . ? N2 Cr2 Fe1 86.78(16) . . ? N8 Cr2 Fe1 85.94(17) . . ? Cr1 Cr2 Fe1 179.5(3) . . ? N13 Fe1 N1 96.71(15) . . ? N13 Fe1 N10 97.06(15) . . ? N1 Fe1 N10 85.18(16) . . ? N13 Fe1 N7 99.24(17) . . ? N1 Fe1 N7 163.91(13) . . ? N10 Fe1 N7 90.80(17) . . ? N13 Fe1 N4 98.44(16) . . ? N1 Fe1 N4 88.48(17) . . ? N10 Fe1 N4 163.83(15) . . ? N7 Fe1 N4 91.21(16) . . ? N13 Fe1 Cr2 177.9(2) . . ? N1 Fe1 Cr2 81.22(16) . . ? N10 Fe1 Cr2 82.62(15) . . ? N7 Fe1 Cr2 82.82(15) . . ? N4 Fe1 Cr2 81.71(15) . . ? Cr2A Cr1A N1 88.8(3) . . ? Cr2A Cr1A N7 90.8(3) . . ? N1 Cr1A N7 177.5(4) . . ? Cr2A Cr1A N4 89.9(3) . . ? N1 Cr1A N4 89.6(3) . . ? N7 Cr1A N4 92.9(3) . . ? Cr2A Cr1A N10 89.9(3) . . ? N1 Cr1A N10 85.7(2) . . ? N7 Cr1A N10 91.8(3) . . ? N4 Cr1A N10 175.3(4) . . ? Cr2A Cr1A N13 177.5(4) . . ? N1 Cr1A N13 88.83(18) . . ? N7 Cr1A N13 91.5(2) . . ? N4 Cr1A N13 90.9(2) . . ? N10 Cr1A N13 89.09(19) . . ? Cr1A Cr2A N8 93.9(3) . . ? Cr1A Cr2A N5 93.9(3) . . ? N8 Cr2A N5 90.4(3) . . ? Cr1A Cr2A N11 95.7(3) . . ? N8 Cr2A N11 89.0(3) . . ? N5 Cr2A N11 170.4(2) . . ? Cr1A Cr2A N2 94.7(3) . . ? N8 Cr2A N2 171.4(2) . . ? N5 Cr2A N2 89.3(3) . . ? N11 Cr2A N2 89.9(3) . . ? Cr1A Cr2A Fe1A 177.6(4) . . ? N8 Cr2A Fe1A 84.22(18) . . ? N5 Cr2A Fe1A 84.64(18) . . ? N11 Cr2A Fe1A 85.76(19) . . ? N2 Cr2A Fe1A 87.2(2) . . ? N16 Fe1A N6 97.94(12) . . ? N16 Fe1A N9 97.49(13) . . ? N6 Fe1A N9 92.68(14) . . ? N16 Fe1A N12 101.80(15) . . ? N6 Fe1A N12 160.12(10) . . ? N9 Fe1A N12 87.06(13) . . ? N16 Fe1A N3 102.77(15) . . ? N6 Fe1A N3 89.52(13) . . ? N9 Fe1A N3 159.12(10) . . ? N12 Fe1A N3 83.92(12) . . ? N16 Fe1A Cr2A 177.6(2) . . ? N6 Fe1A Cr2A 81.16(17) . . ? N9 Fe1A Cr2A 80.33(18) . . ? N12 Fe1A Cr2A 79.20(16) . . ? N3 Fe1A Cr2A 79.50(17) . . ? C1 N1 C5 119.82(14) . . ? C1 N1 Cr1A 122.12(17) . . ? C5 N1 Cr1A 117.97(16) . . ? C1 N1 Fe1 115.07(13) . . ? C5 N1 Fe1 125.11(13) . . ? C5 N2 C6 123.31(13) . . ? C5 N2 Cr2 120.80(14) . . ? C6 N2 Cr2 115.61(13) . . ? C5 N2 Cr2A 114.02(16) . . ? C6 N2 Cr2A 122.65(16) . . ? C10 N3 C6 118.76(14) . . ? C10 N3 Cr1 121.94(12) . . ? C6 N3 Cr1 119.28(11) . . ? C10 N3 Fe1A 113.19(12) . . ? C6 N3 Fe1A 128.00(12) . . ? C11 N4 C15 118.76(14) . . ? C11 N4 Cr1A 124.59(16) . . ? C15 N4 Cr1A 116.42(15) . . ? C11 N4 Fe1 117.60(13) . . ? C15 N4 Fe1 123.61(12) . . ? C16 N5 C15 122.16(13) . . ? C16 N5 Cr2 116.62(14) . . ? C15 N5 Cr2 121.05(14) . . ? C16 N5 Cr2A 123.22(17) . . ? C15 N5 Cr2A 114.62(17) . . ? C20 N6 C16 118.82(14) . . ? C20 N6 Fe1A 114.71(12) . . ? C16 N6 Fe1A 126.42(11) . . ? C20 N6 Cr1 123.57(12) . . ? C16 N6 Cr1 117.48(11) . . ? C21 N7 C25 119.21(14) . . ? C21 N7 Cr1A 124.32(17) . . ? C25 N7 Cr1A 116.25(16) . . ? C21 N7 Fe1 117.41(13) . . ? C25 N7 Fe1 123.36(13) . . ? C25 N8 C26 122.57(14) . . ? C25 N8 Cr2A 115.04(17) . . ? C26 N8 Cr2A 122.31(18) . . ? C25 N8 Cr2 121.70(14) . . ? C26 N8 Cr2 115.72(14) . . ? C26 N9 C30 118.98(15) . . ? C26 N9 Fe1A 125.87(13) . . ? C30 N9 Fe1A 115.15(13) . . ? C26 N9 Cr1 118.10(12) . . ? C30 N9 Cr1 122.64(13) . . ? C35 N10 C31 118.80(15) . . ? C35 N10 Cr1A 117.65(16) . . ? C31 N10 Cr1A 123.55(17) . . ? C35 N10 Fe1 124.89(13) . . ? C31 N10 Fe1 116.21(14) . . ? C36 N11 C35 122.46(14) . . ? C36 N11 Cr2 115.64(14) . . ? C35 N11 Cr2 121.89(14) . . ? C36 N11 Cr2A 122.52(18) . . ? C35 N11 Cr2A 114.77(17) . . ? C40 N12 C36 119.05(14) . . ? C40 N12 Cr1 122.08(12) . . ? C36 N12 Cr1 118.72(12) . . ? C40 N12 Fe1A 114.63(13) . . ? C36 N12 Fe1A 126.31(12) . . ? N14 N13 Fe1 132.00(18) . . ? N14 N13 Cr1A 131.8(2) . . ? N15 N14 N13 179.76(18) . . ? N17 N16 Fe1A 139.12(17) . . ? N17 N16 Cr1 137.52(15) . . ? N18 N17 N16 179.7(2) . . ? N1 C1 C2 123.47(17) . . ? N1 C1 H1 118.3 . . ? C2 C1 H1 118.3 . . ? C1 C2 C3 117.11(16) . . ? C1 C2 H2 121.4 . . ? C3 C2 H2 121.4 . . ? C4 C3 C2 120.42(16) . . ? C4 C3 H3 119.8 . . ? C2 C3 H3 119.8 . . ? C3 C4 C5 119.98(16) . . ? C3 C4 H4 120.0 . . ? C5 C4 H4 120.0 . . ? N1 C5 N2 114.06(14) . . ? N1 C5 C4 119.01(15) . . ? N2 C5 C4 126.71(15) . . ? N3 C6 N2 115.13(14) . . ? N3 C6 C7 119.70(15) . . ? N2 C6 C7 125.12(15) . . ? C8 C7 C6 120.07(16) . . ? C8 C7 H7 120.0 . . ? C6 C7 H7 120.0 . . ? C7 C8 C9 119.80(17) . . ? C7 C8 H8 120.1 . . ? C9 C8 H8 120.1 . . ? C10 C9 C8 117.85(17) . . ? C10 C9 H9 121.1 . . ? C8 C9 H9 121.1 . . ? N3 C10 C9 123.62(16) . . ? N3 C10 H10 118.2 . . ? C9 C10 H10 118.2 . . ? N4 C11 C12 123.40(16) . . ? N4 C11 H11 118.3 . . ? C12 C11 H11 118.3 . . ? C11 C12 C13 118.26(16) . . ? C11 C12 H12 120.9 . . ? C13 C12 H12 120.9 . . ? C14 C13 C12 119.47(17) . . ? C14 C13 H13 120.3 . . ? C12 C13 H13 120.3 . . ? C13 C14 C15 119.74(16) . . ? C13 C14 H14 120.1 . . ? C15 C14 H14 120.1 . . ? N4 C15 N5 114.38(14) . . ? N4 C15 C14 120.30(15) . . ? N5 C15 C14 125.11(15) . . ? N6 C16 N5 115.09(14) . . ? N6 C16 C17 120.27(14) . . ? N5 C16 C17 124.51(15) . . ? C18 C17 C16 119.91(16) . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? C17 C18 C19 119.35(16) . . ? C17 C18 H18 120.3 . . ? C19 C18 H18 120.3 . . ? C20 C19 C18 118.30(15) . . ? C20 C19 H19 120.9 . . ? C18 C19 H19 120.9 . . ? N6 C20 C19 123.31(16) . . ? N6 C20 H20 118.3 . . ? C19 C20 H20 118.3 . . ? N7 C21 C22 123.37(16) . . ? N7 C21 H21 118.3 . . ? C22 C21 H21 118.3 . . ? C21 C22 C23 117.97(16) . . ? C21 C22 H22 121.0 . . ? C23 C22 H22 121.0 . . ? C24 C23 C22 119.82(16) . . ? C24 C23 H23 120.1 . . ? C22 C23 H23 120.1 . . ? C23 C24 C25 119.78(16) . . ? C23 C24 H24 120.1 . . ? C25 C24 H24 120.1 . . ? N7 C25 N8 115.06(14) . . ? N7 C25 C24 119.79(15) . . ? N8 C25 C24 124.98(15) . . ? N9 C26 N8 115.06(14) . . ? N9 C26 C27 119.96(15) . . ? N8 C26 C27 124.80(15) . . ? C28 C27 C26 119.86(17) . . ? C28 C27 H27 120.1 . . ? C26 C27 H27 120.1 . . ? C27 C28 C29 119.61(17) . . ? C27 C28 H28 120.2 . . ? C29 C28 H28 120.2 . . ? C30 C29 C28 118.29(17) . . ? C30 C29 H29 120.9 . . ? C28 C29 H29 120.9 . . ? N9 C30 C29 123.26(17) . . ? N9 C30 H30 118.4 . . ? C29 C30 H30 118.4 . . ? N10 C31 C32 123.34(16) . . ? N10 C31 H31 118.3 . . ? C32 C31 H31 118.3 . . ? C31 C32 C33 117.63(16) . . ? C31 C32 H32 121.2 . . ? C33 C32 H32 121.2 . . ? C34 C33 C32 119.84(17) . . ? C34 C33 H33 120.1 . . ? C32 C33 H33 120.1 . . ? C33 C34 C35 120.10(17) . . ? C33 C34 H34 119.9 . . ? C35 C34 H34 119.9 . . ? N10 C35 N11 114.88(14) . . ? N10 C35 C34 120.14(15) . . ? N11 C35 C34 124.84(15) . . ? N12 C36 N11 114.58(14) . . ? N12 C36 C37 119.85(15) . . ? N11 C36 C37 125.40(15) . . ? C38 C37 C36 119.63(16) . . ? C38 C37 H37 120.2 . . ? C36 C37 H37 120.2 . . ? C37 C38 C39 120.23(16) . . ? C37 C38 H38 119.9 . . ? C39 C38 H38 119.9 . . ? C40 C39 C38 117.47(16) . . ? C40 C39 H39 121.3 . . ? C38 C39 H39 121.3 . . ? N12 C40 C39 123.64(16) . . ? N12 C40 H40 118.2 . . ? C39 C40 H40 118.2 . . ? C43 O1 C41 112.47(15) . . ? O1 C41 C42 108.52(17) . . ? O1 C41 H41A 110.0 . . ? C42 C41 H41A 110.0 . . ? O1 C41 H41B 110.0 . . ? C42 C41 H41B 110.0 . . ? H41A C41 H41B 108.4 . . ? C41 C42 H42C 109.5 . . ? C41 C42 H42B 109.5 . . ? H42C C42 H42B 109.5 . . ? C41 C42 H42A 109.5 . . ? H42C C42 H42A 109.5 . . ? H42B C42 H42A 109.5 . . ? O1 C43 C44 110.03(16) . . ? O1 C43 H43B 109.7 . . ? C44 C43 H43B 109.7 . . ? O1 C43 H43A 109.7 . . ? C44 C43 H43A 109.7 . . ? H43B C43 H43A 108.2 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? H44C C44 H44B 109.5 . . ? 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 N3 Cr1 Cr2 N5 70.50(17) . . . . ? N12 Cr1 Cr2 N5 159.05(17) . . . . ? N6 Cr1 Cr2 N5 -20.49(17) . . . . ? N9 Cr1 Cr2 N5 -111.81(16) . . . . ? N3 Cr1 Cr2 N11 -109.99(16) . . . . ? N12 Cr1 Cr2 N11 -21.44(17) . . . . ? N6 Cr1 Cr2 N11 159.02(16) . . . . ? N9 Cr1 Cr2 N11 67.70(16) . . . . ? N3 Cr1 Cr2 N2 -19.52(16) . . . . ? N12 Cr1 Cr2 N2 69.03(16) . . . . ? N6 Cr1 Cr2 N2 -110.51(16) . . . . ? N9 Cr1 Cr2 N2 158.17(16) . . . . ? N3 Cr1 Cr2 N8 161.06(16) . . . . ? N12 Cr1 Cr2 N8 -110.40(16) . . . . ? N6 Cr1 Cr2 N8 70.07(16) . . . . ? N9 Cr1 Cr2 N8 -21.25(16) . . . . ? N5 Cr2 Fe1 N1 -114.03(18) . . . . ? N11 Cr2 Fe1 N1 66.40(17) . . . . ? N2 Cr2 Fe1 N1 -24.04(16) . . . . ? N8 Cr2 Fe1 N1 155.39(18) . . . . ? N5 Cr2 Fe1 N10 159.74(18) . . . . ? N11 Cr2 Fe1 N10 -19.83(17) . . . . ? N2 Cr2 Fe1 N10 -110.27(17) . . . . ? N8 Cr2 Fe1 N10 69.16(17) . . . . ? N5 Cr2 Fe1 N7 67.99(17) . . . . ? N11 Cr2 Fe1 N7 -111.58(18) . . . . ? N2 Cr2 Fe1 N7 157.98(18) . . . . ? N8 Cr2 Fe1 N7 -22.59(16) . . . . ? N5 Cr2 Fe1 N4 -24.29(16) . . . . ? N11 Cr2 Fe1 N4 156.14(18) . . . . ? N2 Cr2 Fe1 N4 65.69(16) . . . . ? N8 Cr2 Fe1 N4 -114.88(17) . . . . ? N1 Cr1A Cr2A N8 155.3(3) . . . . ? N7 Cr1A Cr2A N8 -22.2(3) . . . . ? N4 Cr1A Cr2A N8 -115.1(3) . . . . ? N10 Cr1A Cr2A N8 69.6(3) . . . . ? N1 Cr1A Cr2A N5 -114.0(3) . . . . ? N7 Cr1A Cr2A N5 68.5(3) . . . . ? N4 Cr1A Cr2A N5 -24.4(3) . . . . ? N10 Cr1A Cr2A N5 160.3(3) . . . . ? N1 Cr1A Cr2A N11 66.0(3) . . . . ? N7 Cr1A Cr2A N11 -111.5(3) . . . . ? N4 Cr1A Cr2A N11 155.6(3) . . . . ? N10 Cr1A Cr2A N11 -19.7(3) . . . . ? N1 Cr1A Cr2A N2 -24.4(3) . . . . ? N7 Cr1A Cr2A N2 158.1(3) . . . . ? N4 Cr1A Cr2A N2 65.2(3) . . . . ? N10 Cr1A Cr2A N2 -110.1(3) . . . . ? N8 Cr2A Fe1A N6 71.4(2) . . . . ? N5 Cr2A Fe1A N6 -19.55(19) . . . . ? N11 Cr2A Fe1A N6 160.8(2) . . . . ? N2 Cr2A Fe1A N6 -109.1(2) . . . . ? N8 Cr2A Fe1A N9 -22.89(18) . . . . ? N5 Cr2A Fe1A N9 -113.8(2) . . . . ? N11 Cr2A Fe1A N9 66.5(2) . . . . ? N2 Cr2A Fe1A N9 156.6(2) . . . . ? N8 Cr2A Fe1A N12 -111.7(2) . . . . ? N5 Cr2A Fe1A N12 157.3(2) . . . . ? N11 Cr2A Fe1A N12 -22.32(19) . . . . ? N2 Cr2A Fe1A N12 67.8(2) . . . . ? N8 Cr2A Fe1A N3 162.5(2) . . . . ? N5 Cr2A Fe1A N3 71.6(2) . . . . ? N11 Cr2A Fe1A N3 -108.1(2) . . . . ? N2 Cr2A Fe1A N3 -17.94(18) . . . . ? Cr2A Cr1A N1 C1 -151.2(3) . . . . ? N4 Cr1A N1 C1 118.93(17) . . . . ? N10 Cr1A N1 C1 -61.2(2) . . . . ? N13 Cr1A N1 C1 28.0(3) . . . . ? Cr2A Cr1A N1 C5 25.4(4) . . . . ? N4 Cr1A N1 C5 -64.46(19) . . . . ? N10 Cr1A N1 C5 115.41(16) . . . . ? N13 Cr1A N1 C5 -155.41(14) . . . . ? Cr2A Cr1A N1 Fe1 -178(2) . . . . ? N4 Cr1A N1 Fe1 92(2) . . . . ? N10 Cr1A N1 Fe1 -88(2) . . . . ? N13 Cr1A N1 Fe1 1(2) . . . . ? N13 Fe1 N1 C1 26.3(2) . . . . ? N10 Fe1 N1 C1 -70.23(14) . . . . ? N7 Fe1 N1 C1 -146.2(8) . . . . ? N4 Fe1 N1 C1 124.66(13) . . . . ? Cr2 Fe1 N1 C1 -153.50(16) . . . . ? N13 Fe1 N1 C5 -153.23(14) . . . . ? N10 Fe1 N1 C5 110.20(16) . . . . ? N7 Fe1 N1 C5 34.2(9) . . . . ? N4 Fe1 N1 C5 -54.91(17) . . . . ? Cr2 Fe1 N1 C5 26.9(2) . . . . ? N13 Fe1 N1 Cr1A -178(2) . . . . ? N10 Fe1 N1 Cr1A 85(2) . . . . ? N7 Fe1 N1 Cr1A 9.0(14) . . . . ? N4 Fe1 N1 Cr1A -80(2) . . . . ? Cr2 Fe1 N1 Cr1A 2(2) . . . . ? N5 Cr2 N2 C5 119.55(15) . . . . ? N11 Cr2 N2 C5 -54.09(17) . . . . ? Cr1 Cr2 N2 C5 -146.84(15) . . . . ? Fe1 Cr2 N2 C5 33.1(2) . . . . ? N5 Cr2 N2 C6 -66.29(15) . . . . ? N11 Cr2 N2 C6 120.07(14) . . . . ? Cr1 Cr2 N2 C6 27.3(2) . . . . ? Fe1 Cr2 N2 C6 -152.71(15) . . . . ? N5 Cr2 N2 Cr2A 87(2) . . . . ? N11 Cr2 N2 Cr2A -86(2) . . . . ? Cr1 Cr2 N2 Cr2A -179(2) . . . . ? Fe1 Cr2 N2 Cr2A 1(2) . . . . ? Cr1A Cr2A N2 C5 31.5(4) . . . . ? N5 Cr2A N2 C5 125.35(15) . . . . ? N11 Cr2A N2 C5 -64.22(18) . . . . ? Fe1A Cr2A N2 C5 -149.98(14) . . . . ? Cr1A Cr2A N2 C6 -150.2(3) . . . . ? N5 Cr2A N2 C6 -56.3(2) . . . . ? N11 Cr2A N2 C6 114.10(19) . . . . ? Fe1A Cr2A N2 C6 28.3(3) . . . . ? Cr1A Cr2A N2 Cr2 -179(3) . . . . ? N5 Cr2A N2 Cr2 -85(2) . . . . ? N11 Cr2A N2 Cr2 86(2) . . . . ? Fe1A Cr2A N2 Cr2 0(2) . . . . ? N12 Cr1 N3 C10 107.10(14) . . . . ? Cr2 Cr1 N3 C10 -163.65(18) . . . . ? N6 Cr1 N3 C10 -74.99(15) . . . . ? N16 Cr1 N3 C10 12.72(18) . . . . ? N12 Cr1 N3 C6 -71.33(14) . . . . ? Cr2 Cr1 N3 C6 17.9(2) . . . . ? N6 Cr1 N3 C6 106.57(13) . . . . ? N16 Cr1 N3 C6 -165.72(13) . . . . ? N16 Fe1A N3 C10 13.9(2) . . . . ? N6 Fe1A N3 C10 -84.16(14) . . . . ? N9 Fe1A N3 C10 179.6(5) . . . . ? N12 Fe1A N3 C10 114.63(13) . . . . ? Cr2A Fe1A N3 C10 -165.27(19) . . . . ? N16 Fe1A N3 C6 -163.49(15) . . . . ? N6 Fe1A N3 C6 98.47(16) . . . . ? N9 Fe1A N3 C6 2.2(6) . . . . ? N12 Fe1A N3 C6 -62.73(18) . . . . ? Cr2A Fe1A N3 C6 17.4(2) . . . . ? Cr2A Fe1A N3 Cr1 10.2(10) . . . . ? Cr2A Cr1A N4 C11 -151.5(3) . . . . ? N1 Cr1A N4 C11 -62.6(2) . . . . ? N7 Cr1A N4 C11 117.80(18) . . . . ? N13 Cr1A N4 C11 26.2(3) . . . . ? Cr2A Cr1A N4 C15 22.9(4) . . . . ? N1 Cr1A N4 C15 111.76(16) . . . . ? N7 Cr1A N4 C15 -67.8(2) . . . . ? N13 Cr1A N4 C15 -159.41(14) . . . . ? Cr2A Cr1A N4 Fe1 -177(2) . . . . ? N1 Cr1A N4 Fe1 -88(2) . . . . ? N7 Cr1A N4 Fe1 92(2) . . . . ? N13 Cr1A N4 Fe1 0(2) . . . . ? N13 Fe1 N4 C11 24.3(2) . . . . ? N1 Fe1 N4 C11 -72.24(15) . . . . ? N10 Fe1 N4 C11 -139.1(7) . . . . ? N7 Fe1 N4 C11 123.85(13) . . . . ? Cr2 Fe1 N4 C11 -153.59(16) . . . . ? N13 Fe1 N4 C15 -157.75(14) . . . . ? N1 Fe1 N4 C15 105.68(15) . . . . ? N10 Fe1 N4 C15 38.9(9) . . . . ? N7 Fe1 N4 C15 -58.23(18) . . . . ? Cr2 Fe1 N4 C15 24.3(2) . . . . ? N13 Fe1 N4 Cr1A -180(2) . . . . ? N1 Fe1 N4 Cr1A 84(2) . . . . ? N10 Fe1 N4 Cr1A 17.1(15) . . . . ? N7 Fe1 N4 Cr1A -80(2) . . . . ? Cr2 Fe1 N4 Cr1A 3(2) . . . . ? N2 Cr2 N5 C16 124.60(13) . . . . ? N8 Cr2 N5 C16 -62.70(16) . . . . ? Cr1 Cr2 N5 C16 30.9(2) . . . . ? Fe1 Cr2 N5 C16 -148.61(15) . . . . ? N2 Cr2 N5 C15 -50.71(18) . . . . ? N8 Cr2 N5 C15 122.00(15) . . . . ? Cr1 Cr2 N5 C15 -144.44(16) . . . . ? Fe1 Cr2 N5 C15 36.1(2) . . . . ? Cr1A Cr2A N5 C16 -146.0(3) . . . . ? N8 Cr2A N5 C16 -52.1(2) . . . . ? N2 Cr2A N5 C16 119.31(18) . . . . ? Fe1A Cr2A N5 C16 32.1(3) . . . . ? Cr1A Cr2A N5 C15 33.6(4) . . . . ? N8 Cr2A N5 C15 127.52(15) . . . . ? N2 Cr2A N5 C15 -61.09(19) . . . . ? Fe1A Cr2A N5 C15 -148.32(14) . . . . ? N16 Fe1A N6 C20 17.3(2) . . . . ? N9 Fe1A N6 C20 -80.68(14) . . . . ? N12 Fe1A N6 C20 -169.5(5) . . . . ? N3 Fe1A N6 C20 120.09(13) . . . . ? Cr2A Fe1A N6 C20 -160.46(19) . . . . ? N16 Fe1A N6 C16 -165.11(14) . . . . ? N9 Fe1A N6 C16 96.94(15) . . . . ? N12 Fe1A N6 C16 8.2(6) . . . . ? N3 Fe1A N6 C16 -62.29(17) . . . . ? Cr2A Fe1A N6 C16 17.2(2) . . . . ? N3 Cr1 N6 C20 112.28(14) . . . . ? Cr2 Cr1 N6 C20 -158.66(18) . . . . ? N9 Cr1 N6 C20 -70.34(15) . . . . ? N16 Cr1 N6 C20 17.27(17) . . . . ? N3 Cr1 N6 C16 -71.88(13) . . . . ? Cr2 Cr1 N6 C16 17.2(2) . . . . ? N9 Cr1 N6 C16 105.51(13) . . . . ? N16 Cr1 N6 C16 -166.89(12) . . . . ? Cr2A Cr1A N7 C21 -154.1(3) . . . . ? N4 Cr1A N7 C21 -64.2(2) . . . . ? N10 Cr1A N7 C21 115.94(19) . . . . ? N13 Cr1A N7 C21 26.8(3) . . . . ? Cr2A Cr1A N7 C25 20.4(4) . . . . ? N4 Cr1A N7 C25 110.28(17) . . . . ? N10 Cr1A N7 C25 -69.56(18) . . . . ? N13 Cr1A N7 C25 -158.70(15) . . . . ? N13 Fe1 N7 C21 24.5(2) . . . . ? N1 Fe1 N7 C21 -163.0(8) . . . . ? N10 Fe1 N7 C21 121.76(14) . . . . ? N4 Fe1 N7 C21 -74.29(15) . . . . ? Cr2 Fe1 N7 C21 -155.78(16) . . . . ? N13 Fe1 N7 C25 -157.14(15) . . . . ? N1 Fe1 N7 C25 15.4(9) . . . . ? N10 Fe1 N7 C25 -59.85(17) . . . . ? N4 Fe1 N7 C25 104.10(16) . . . . ? Cr2 Fe1 N7 C25 22.6(2) . . . . ? Cr1A Cr2A N8 C25 30.8(4) . . . . ? N5 Cr2A N8 C25 -63.17(19) . . . . ? N11 Cr2A N8 C25 126.41(16) . . . . ? Fe1A Cr2A N8 C25 -147.74(14) . . . . ? Cr1A Cr2A N8 C26 -146.0(3) . . . . ? N5 Cr2A N8 C26 120.08(19) . . . . ? N11 Cr2A N8 C26 -50.3(2) . . . . ? Fe1A Cr2A N8 C26 35.5(3) . . . . ? N5 Cr2 N8 C25 -52.76(17) . . . . ? N11 Cr2 N8 C25 120.94(15) . . . . ? Cr1 Cr2 N8 C25 -146.40(16) . . . . ? Fe1 Cr2 N8 C25 33.6(2) . . . . ? N5 Cr2 N8 C26 125.65(14) . . . . ? N11 Cr2 N8 C26 -60.65(15) . . . . ? Cr1 Cr2 N8 C26 32.0(2) . . . . ? Fe1 Cr2 N8 C26 -147.97(16) . . . . ? N16 Fe1A N9 C26 -156.88(14) . . . . ? N6 Fe1A N9 C26 -58.50(15) . . . . ? N12 Fe1A N9 C26 101.60(16) . . . . ? N3 Fe1A N9 C26 37.2(6) . . . . ? Cr2A Fe1A N9 C26 22.1(2) . . . . ? N16 Fe1A N9 C30 23.49(19) . . . . ? N6 Fe1A N9 C30 121.87(13) . . . . ? N12 Fe1A N9 C30 -78.03(13) . . . . ? N3 Fe1A N9 C30 -142.4(5) . . . . ? Cr2A Fe1A N9 C30 -157.57(19) . . . . ? N12 Cr1 N9 C26 107.09(13) . . . . ? Cr2 Cr1 N9 C26 17.8(2) . . . . ? N6 Cr1 N9 C26 -70.79(13) . . . . ? N16 Cr1 N9 C26 -158.37(13) . . . . ? N12 Cr1 N9 C30 -66.79(14) . . . . ? Cr2 Cr1 N9 C30 -156.04(18) . . . . ? N6 Cr1 N9 C30 115.32(14) . . . . ? N16 Cr1 N9 C30 27.75(16) . . . . ? Cr2A Cr1A N10 C35 18.0(4) . . . . ? N1 Cr1A N10 C35 -70.85(17) . . . . ? N7 Cr1A N10 C35 108.75(18) . . . . ? N13 Cr1A N10 C35 -159.74(14) . . . . ? Cr2A Cr1A N10 C31 -162.6(3) . . . . ? N1 Cr1A N10 C31 108.5(2) . . . . ? N7 Cr1A N10 C31 -71.9(2) . . . . ? N13 Cr1A N10 C31 19.6(3) . . . . ? N13 Fe1 N10 C35 -158.06(14) . . . . ? N1 Fe1 N10 C35 -61.87(16) . . . . ? N7 Fe1 N10 C35 102.53(17) . . . . ? N4 Fe1 N10 C35 5.4(9) . . . . ? Cr2 Fe1 N10 C35 19.9(2) . . . . ? N13 Fe1 N10 C31 18.1(2) . . . . ? N1 Fe1 N10 C31 114.31(14) . . . . ? N7 Fe1 N10 C31 -81.29(14) . . . . ? N4 Fe1 N10 C31 -178.4(7) . . . . ? Cr2 Fe1 N10 C31 -163.94(16) . . . . ? N2 Cr2 N11 C36 -62.40(15) . . . . ? N8 Cr2 N11 C36 124.84(14) . . . . ? Cr1 Cr2 N11 C36 31.4(2) . . . . ? Fe1 Cr2 N11 C36 -149.17(15) . . . . ? N2 Cr2 N11 C35 116.18(16) . . . . ? N8 Cr2 N11 C35 -56.58(17) . . . . ? Cr1 Cr2 N11 C35 -150.06(15) . . . . ? Fe1 Cr2 N11 C35 29.4(2) . . . . ? Cr1A Cr2A N11 C36 -146.9(3) . . . . ? N8 Cr2A N11 C36 119.25(19) . . . . ? N2 Cr2A N11 C36 -52.2(2) . . . . ? Fe1A Cr2A N11 C36 35.0(3) . . . . ? Cr1A Cr2A N11 C35 27.5(4) . . . . ? N8 Cr2A N11 C35 -66.35(18) . . . . ? N2 Cr2A N11 C35 122.20(16) . . . . ? Fe1A Cr2A N11 C35 -150.63(14) . . . . ? Cr1A Cr2A N11 Cr2 -178(3) . . . . ? N8 Cr2A N11 Cr2 88(2) . . . . ? N2 Cr2A N11 Cr2 -84(2) . . . . ? Fe1A Cr2A N11 Cr2 4(2) . . . . ? N3 Cr1 N12 C40 -68.02(14) . . . . ? Cr2 Cr1 N12 C40 -157.13(18) . . . . ? N9 Cr1 N12 C40 114.51(14) . . . . ? N16 Cr1 N12 C40 26.92(17) . . . . ? N3 Cr1 N12 C36 107.54(13) . . . . ? Cr2 Cr1 N12 C36 18.4(2) . . . . ? N9 Cr1 N12 C36 -69.93(13) . . . . ? N16 Cr1 N12 C36 -157.52(12) . . . . ? N3 Cr1 N12 Fe1A -100.4(11) . . . . ? N16 Fe1A N12 C40 23.4(2) . . . . ? N6 Fe1A N12 C40 -149.7(5) . . . . ? N9 Fe1A N12 C40 120.49(13) . . . . ? N3 Fe1A N12 C40 -78.37(13) . . . . ? Cr2A Fe1A N12 C40 -158.80(19) . . . . ? N16 Fe1A N12 C36 -155.85(15) . . . . ? N6 Fe1A N12 C36 31.0(6) . . . . ? N9 Fe1A N12 C36 -58.81(16) . . . . ? N3 Fe1A N12 C36 102.34(16) . . . . ? Cr2A Fe1A N12 C36 21.9(2) . . . . ? N1 Fe1 N13 N14 125.6(2) . . . . ? N10 Fe1 N13 N14 -148.44(19) . . . . ? N7 Fe1 N13 N14 -56.5(3) . . . . ? N4 Fe1 N13 N14 36.2(3) . . . . ? N1 Cr1A N13 N14 125.8(2) . . . . ? N7 Cr1A N13 N14 -56.7(3) . . . . ? N4 Cr1A N13 N14 36.2(4) . . . . ? N10 Cr1A N13 N14 -148.5(2) . . . . ? N6 Fe1A N16 N17 153.2(2) . . . . ? N9 Fe1A N16 N17 -113.0(3) . . . . ? N12 Fe1A N16 N17 -24.5(3) . . . . ? N3 Fe1A N16 N17 61.9(3) . . . . ? N6 Fe1A N16 Cr1 144(6) . . . . ? N9 Fe1A N16 Cr1 -122(6) . . . . ? N12 Fe1A N16 Cr1 -33(6) . . . . ? N3 Fe1A N16 Cr1 53(6) . . . . ? N3 Cr1 N16 N17 63.1(3) . . . . ? N12 Cr1 N16 N17 -25.8(3) . . . . ? N6 Cr1 N16 N17 153.9(2) . . . . ? N9 Cr1 N16 N17 -114.7(2) . . . . ? N3 Cr1 N16 Fe1A -126(6) . . . . ? C5 N1 C1 C2 2.3(2) . . . . ? Cr1A N1 C1 C2 178.8(2) . . . . ? Fe1 N1 C1 C2 -177.30(18) . . . . ? N1 C1 C2 C3 1.0(3) . . . . ? C1 C2 C3 C4 -1.5(3) . . . . ? C2 C3 C4 C5 -1.2(3) . . . . ? C1 N1 C5 N2 169.97(14) . . . . ? Cr1A N1 C5 N2 -6.7(3) . . . . ? Fe1 N1 C5 N2 -10.5(2) . . . . ? C1 N1 C5 C4 -5.0(2) . . . . ? Cr1A N1 C5 C4 178.3(2) . . . . ? Fe1 N1 C5 C4 174.55(17) . . . . ? C6 N2 C5 N1 165.05(14) . . . . ? Cr2 N2 C5 N1 -21.3(2) . . . . ? Cr2A N2 C5 N1 -16.6(3) . . . . ? C6 N2 C5 C4 -20.4(3) . . . . ? Cr2 N2 C5 C4 153.24(19) . . . . ? Cr2A N2 C5 C4 157.9(2) . . . . ? C3 C4 C5 N1 4.5(2) . . . . ? C3 C4 C5 N2 -169.77(16) . . . . ? C10 N3 C6 N2 -179.92(14) . . . . ? Cr1 N3 C6 N2 -1.4(2) . . . . ? Fe1A N3 C6 N2 -2.7(2) . . . . ? C10 N3 C6 C7 2.8(2) . . . . ? Cr1 N3 C6 C7 -178.74(14) . . . . ? Fe1A N3 C6 C7 -179.99(16) . . . . ? C5 N2 C6 N3 155.71(15) . . . . ? Cr2 N2 C6 N3 -18.3(2) . . . . ? Cr2A N2 C6 N3 -22.5(3) . . . . ? C5 N2 C6 C7 -27.2(2) . . . . ? Cr2 N2 C6 C7 158.85(19) . . . . ? Cr2A N2 C6 C7 154.7(2) . . . . ? N3 C6 C7 C8 -5.1(3) . . . . ? N2 C6 C7 C8 177.84(16) . . . . ? C6 C7 C8 C9 3.2(3) . . . . ? C7 C8 C9 C10 0.9(3) . . . . ? C6 N3 C10 C9 1.5(3) . . . . ? Cr1 N3 C10 C9 -176.95(16) . . . . ? Fe1A N3 C10 C9 -176.14(17) . . . . ? C8 C9 C10 N3 -3.4(3) . . . . ? C15 N4 C11 C12 3.0(2) . . . . ? Cr1A N4 C11 C12 177.3(2) . . . . ? Fe1 N4 C11 C12 -178.94(18) . . . . ? N4 C11 C12 C13 -1.4(3) . . . . ? C11 C12 C13 C14 -0.6(3) . . . . ? C12 C13 C14 C15 0.9(3) . . . . ? C11 N4 C15 N5 172.20(14) . . . . ? Cr1A N4 C15 N5 -2.5(3) . . . . ? Fe1 N4 C15 N5 -5.7(2) . . . . ? C11 N4 C15 C14 -2.7(2) . . . . ? Cr1A N4 C15 C14 -177.4(2) . . . . ? Fe1 N4 C15 C14 179.41(18) . . . . ? C16 N5 C15 N4 158.82(14) . . . . ? Cr2 N5 C15 N4 -26.1(2) . . . . ? Cr2A N5 C15 N4 -20.8(3) . . . . ? C16 N5 C15 C14 -26.6(2) . . . . ? Cr2 N5 C15 C14 148.5(2) . . . . ? Cr2A N5 C15 C14 153.8(2) . . . . ? C13 C14 C15 N4 0.8(3) . . . . ? C13 C14 C15 N5 -173.51(16) . . . . ? C20 N6 C16 N5 177.47(14) . . . . ? Fe1A N6 C16 N5 -0.1(2) . . . . ? Cr1 N6 C16 N5 1.43(19) . . . . ? C20 N6 C16 C17 1.3(2) . . . . ? Fe1A N6 C16 C17 -176.26(16) . . . . ? Cr1 N6 C16 C17 -174.76(14) . . . . ? C15 N5 C16 N6 152.87(15) . . . . ? Cr2 N5 C16 N6 -22.4(2) . . . . ? Cr2A N5 C16 N6 -27.6(3) . . . . ? C15 N5 C16 C17 -31.1(2) . . . . ? Cr2 N5 C16 C17 153.63(19) . . . . ? Cr2A N5 C16 C17 148.4(3) . . . . ? N6 C16 C17 C18 -1.6(2) . . . . ? N5 C16 C17 C18 -177.41(15) . . . . ? C16 C17 C18 C19 0.3(2) . . . . ? C17 C18 C19 C20 1.2(3) . . . . ? C16 N6 C20 C19 0.3(2) . . . . ? Fe1A N6 C20 C19 178.10(17) . . . . ? Cr1 N6 C20 C19 176.07(16) . . . . ? C18 C19 C20 N6 -1.5(3) . . . . ? C25 N7 C21 C22 0.0(3) . . . . ? Cr1A N7 C21 C22 174.3(2) . . . . ? Fe1 N7 C21 C22 178.41(18) . . . . ? N7 C21 C22 C23 1.4(3) . . . . ? C21 C22 C23 C24 -0.4(3) . . . . ? C22 C23 C24 C25 -1.7(3) . . . . ? C21 N7 C25 N8 173.29(15) . . . . ? Cr1A N7 C25 N8 -1.5(3) . . . . ? Fe1 N7 C25 N8 -5.1(2) . . . . ? C21 N7 C25 C24 -2.1(2) . . . . ? Cr1A N7 C25 C24 -176.9(2) . . . . ? Fe1 N7 C25 C24 179.52(17) . . . . ? C26 N8 C25 N7 157.01(15) . . . . ? Cr2A N8 C25 N7 -19.7(3) . . . . ? Cr2 N8 C25 N7 -24.7(2) . . . . ? C26 N8 C25 C24 -27.9(2) . . . . ? Cr2A N8 C25 C24 155.4(2) . . . . ? Cr2 N8 C25 C24 150.44(19) . . . . ? C23 C24 C25 N7 3.0(2) . . . . ? C23 C24 C25 N8 -171.94(16) . . . . ? C30 N9 C26 N8 175.82(14) . . . . ? Fe1A N9 C26 N8 -3.8(2) . . . . ? Cr1 N9 C26 N8 1.71(19) . . . . ? C30 N9 C26 C27 0.6(2) . . . . ? Fe1A N9 C26 C27 -179.06(15) . . . . ? Cr1 N9 C26 C27 -173.57(14) . . . . ? C25 N8 C26 N9 155.11(15) . . . . ? Cr2A N8 C26 N9 -28.4(3) . . . . ? Cr2 N8 C26 N9 -23.3(2) . . . . ? C25 N8 C26 C27 -29.9(2) . . . . ? Cr2A N8 C26 C27 146.6(2) . . . . ? Cr2 N8 C26 C27 151.73(18) . . . . ? N9 C26 C27 C28 -1.8(3) . . . . ? N8 C26 C27 C28 -176.61(17) . . . . ? C26 C27 C28 C29 1.1(3) . . . . ? C27 C28 C29 C30 0.8(3) . . . . ? C26 N9 C30 C29 1.5(2) . . . . ? Fe1A N9 C30 C29 -178.86(16) . . . . ? Cr1 N9 C30 C29 175.32(15) . . . . ? C28 C29 C30 N9 -2.2(3) . . . . ? C35 N10 C31 C32 0.0(2) . . . . ? Cr1A N10 C31 C32 -179.4(2) . . . . ? Fe1 N10 C31 C32 -176.44(18) . . . . ? N10 C31 C32 C33 -2.8(3) . . . . ? C31 C32 C33 C34 2.1(3) . . . . ? C32 C33 C34 C35 1.1(3) . . . . ? C31 N10 C35 N11 179.35(14) . . . . ? Cr1A N10 C35 N11 -1.2(3) . . . . ? Fe1 N10 C35 N11 -4.6(2) . . . . ? C31 N10 C35 C34 3.4(2) . . . . ? Cr1A N10 C35 C34 -177.2(2) . . . . ? Fe1 N10 C35 C34 179.53(17) . . . . ? C36 N11 C35 N10 156.90(14) . . . . ? Cr2 N11 C35 N10 -21.6(2) . . . . ? Cr2A N11 C35 N10 -17.5(3) . . . . ? C36 N11 C35 C34 -27.4(2) . . . . ? Cr2 N11 C35 C34 154.11(19) . . . . ? Cr2A N11 C35 C34 158.2(2) . . . . ? C33 C34 C35 N10 -4.0(2) . . . . ? C33 C34 C35 N11 -179.52(15) . . . . ? C40 N12 C36 N11 176.49(14) . . . . ? Cr1 N12 C36 N11 0.79(19) . . . . ? Fe1A N12 C36 N11 -4.3(2) . . . . ? C40 N12 C36 C37 1.0(2) . . . . ? Cr1 N12 C36 C37 -174.73(14) . . . . ? Fe1A N12 C36 C37 -179.77(15) . . . . ? C35 N11 C36 N12 158.88(14) . . . . ? Cr2 N11 C36 N12 -22.5(2) . . . . ? Cr2A N11 C36 N12 -27.1(3) . . . . ? C35 N11 C36 C37 -25.9(2) . . . . ? Cr2 N11 C36 C37 152.69(18) . . . . ? Cr2A N11 C36 C37 148.1(2) . . . . ? N12 C36 C37 C38 -3.0(2) . . . . ? N11 C36 C37 C38 -178.03(16) . . . . ? C36 C37 C38 C39 1.8(3) . . . . ? C37 C38 C39 C40 1.4(3) . . . . ? C36 N12 C40 C39 2.4(3) . . . . ? Cr1 N12 C40 C39 177.97(15) . . . . ? Fe1A N12 C40 C39 -176.92(16) . . . . ? C38 C39 C40 N12 -3.6(3) . . . . ? C43 O1 C41 C42 177.77(16) . . . . ? C41 O1 C43 C44 172.68(17) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 30.13 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.125 _refine_diff_density_min -0.747 _refine_diff_density_rms 0.072 #======================================================== # END compound 5(100K) #======================================================== #======================================================== # Compound 9(100 K) #======================================================== data_compound9(100K) _database_code_depnum_ccdc_archive 'CCDC 864426' #TrackingRef '- combined CIF azides.txt' _audit_creation_method SHELXL-97 _chemical_name_common (Cr2Co(dpa)4(MeCN)2)(MeCN)2(PF6)2 _chemical_melting_point ? _chemical_formula_moiety 'C44 H38 Co Cr2 N14, 2(F6 P), 2(C2 H3 N)' _chemical_formula_sum 'C48 H44 Co Cr2 F12 N16 P2' _chemical_formula_weight 1297.82 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' Co Co 0.3494 0.9721 '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' F F 0.0171 0.0103 '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' P P 0.1023 0.0942 '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 27.7912(10) _cell_length_b 10.0388(4) _cell_length_c 22.7492(8) _cell_angle_alpha 90.00 _cell_angle_beta 125.3370(10) _cell_angle_gamma 90.00 _cell_volume 5177.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9734 _cell_measurement_theta_min 2.1948 _cell_measurement_theta_max 30.5708 _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.675 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2628 _exptl_absorpt_coefficient_mu 0.888 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7764 _exptl_absorpt_correction_T_max 0.8084 _exptl_absorpt_process_details ; SADABS (Bruker-AXS, 2007) ; _exptl_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'micro-focus sealed tube' _diffrn_radiation_monochromator 'mirror optics' _diffrn_measurement_device_type 'Bruker SMART APEX2 area detector' _diffrn_measurement_method '0.60\% \w and 0.6\% \f scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 71734 _diffrn_reflns_av_R_equivalents 0.0244 _diffrn_reflns_av_sigmaI/netI 0.0126 _diffrn_reflns_limit_h_min -39 _diffrn_reflns_limit_h_max 39 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.87 _diffrn_reflns_theta_max 30.61 _reflns_number_total 7932 _reflns_number_gt 7560 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'SAINT Ver. 7.24A (Bruker-AXS, 2007)' _computing_data_collection 'APEX2 Ver. 2.1-4 (Bruker-AXS, 2009)' _computing_data_reduction 'SAINT Ver. 7.24A' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXTL, OLEX2 (Dolomanov et al., 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _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^)+(0.0823P)^2^+43.9356P] 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 undef _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7932 _refine_ls_number_parameters 372 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0507 _refine_ls_R_factor_gt 0.0489 _refine_ls_wR_factor_ref 0.1516 _refine_ls_wR_factor_gt 0.1499 _refine_ls_goodness_of_fit_ref 0.864 _refine_ls_restrained_S_all 0.864 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.420564(14) 0.43092(3) 0.252399(17) 0.01370(9) Uani 0.50 1 d P . . Cr1 Cr 0.420564(14) 0.43092(3) 0.252399(17) 0.01370(9) Uani 0.50 1 d P . . Cr2 Cr 0.50866(5) 0.43190(6) 0.25100(10) 0.0114(2) Uani 0.50 1 d P . 1 P1 P 0.64951(3) 0.91272(6) 0.58721(3) 0.01901(13) Uani 1 1 d . . . F1 F 0.71876(7) 0.8831(2) 0.62987(10) 0.0348(4) Uani 1 1 d . . . F2 F 0.66365(10) 1.06932(17) 0.60159(11) 0.0354(4) Uani 1 1 d . . . F3 F 0.63661(7) 0.75650(16) 0.57385(9) 0.0251(3) Uani 1 1 d . . . F4 F 0.58127(8) 0.9431(2) 0.54505(12) 0.0394(5) Uani 1 1 d . . . F5 F 0.64487(9) 0.92586(18) 0.51360(9) 0.0319(4) Uani 1 1 d . . . F6 F 0.65533(9) 0.89972(19) 0.66141(10) 0.0336(4) Uani 1 1 d . . . N1 N 0.44337(9) 0.6139(2) 0.29760(10) 0.0168(3) Uani 1 1 d . . . N2 N 0.53633(10) 0.5711(2) 0.32718(12) 0.0213(4) Uani 1 1 d . . . N3 N 0.62560(9) 0.5168(2) 0.34758(11) 0.0171(4) Uani 1 1 d . . . N4 N 0.47201(8) 0.3538(2) 0.35339(10) 0.0156(3) Uani 1 1 d . . . N5 N 0.53662(9) 0.2914(2) 0.32625(11) 0.0191(4) Uani 1 1 d . . . N6 N 0.40244(9) 0.2436(2) 0.20881(10) 0.0169(4) Uani 1 1 d . . . N7 N 0.34064(11) 0.4206(2) 0.25428(12) 0.0229(4) Uani 1 1 d . . . N8 N 0.6925(2) 0.3879(4) 0.6308(2) 0.0627(11) Uani 1 1 d . . . C1 C 0.40366(11) 0.6937(2) 0.29667(13) 0.0205(4) Uani 1 1 d . . . H1 H 0.3640 0.6640 0.2713 0.025 Uiso 1 1 calc R . . C2 C 0.41790(12) 0.8156(3) 0.33060(14) 0.0221(5) Uani 1 1 d . . . H2 H 0.3889 0.8682 0.3293 0.027 Uiso 1 1 calc R . . C3 C 0.47571(12) 0.8593(3) 0.36671(15) 0.0259(5) Uani 1 1 d . . . H3 H 0.4869 0.9431 0.3905 0.031 Uiso 1 1 calc R . . C4 C 0.51686(12) 0.7804(3) 0.36789(15) 0.0263(5) Uani 1 1 d . . . H4 H 0.5565 0.8101 0.3923 0.032 Uiso 1 1 calc R . . C5 C 0.50029(11) 0.6557(2) 0.33297(13) 0.0196(4) Uani 1 1 d . . . C6 C 0.59650(11) 0.5729(2) 0.37375(14) 0.0204(4) Uani 1 1 d . . . C7 C 0.62894(12) 0.6186(3) 0.44558(15) 0.0244(5) Uani 1 1 d . . . H7 H 0.6088 0.6483 0.4656 0.029 Uiso 1 1 calc R . . C8 C 0.68944(12) 0.6204(3) 0.48667(14) 0.0238(5) Uani 1 1 d . . . H8 H 0.7112 0.6542 0.5345 0.029 Uiso 1 1 calc R . . C9 C 0.71867(12) 0.5723(3) 0.45787(15) 0.0259(5) Uani 1 1 d . . . H9 H 0.7604 0.5762 0.4845 0.031 Uiso 1 1 calc R . . C10 C 0.68527(11) 0.5188(3) 0.38966(13) 0.0211(4) Uani 1 1 d . . . H10 H 0.7052 0.4812 0.3710 0.025 Uiso 1 1 calc R . . C11 C 0.45838(11) 0.3713(3) 0.40101(13) 0.0209(4) Uani 1 1 d . . . H11 H 0.4230 0.4171 0.3854 0.025 Uiso 1 1 calc R . . C12 C 0.49318(12) 0.3262(3) 0.47100(14) 0.0239(5) Uani 1 1 d . . . H12 H 0.4819 0.3398 0.5028 0.029 Uiso 1 1 calc R . . C13 C 0.54496(13) 0.2605(3) 0.49370(15) 0.0313(6) Uani 1 1 d . . . H13 H 0.5698 0.2276 0.5416 0.038 Uiso 1 1 calc R . . C14 C 0.56022(13) 0.2432(4) 0.44651(16) 0.0337(7) Uani 1 1 d . . . H14 H 0.5958 0.1985 0.4618 0.040 Uiso 1 1 calc R . . C15 C 0.52331(11) 0.2913(3) 0.37579(13) 0.0204(4) Uani 1 1 d . . . C16 C 0.57437(10) 0.2026(3) 0.32721(13) 0.0206(4) Uani 1 1 d . . . C17 C 0.58712(15) 0.0741(3) 0.35756(19) 0.0340(7) Uani 1 1 d . . . H17 H 0.5707 0.0457 0.3823 0.041 Uiso 1 1 calc R . . C18 C 0.62288(13) -0.0103(3) 0.35174(17) 0.0302(6) Uani 1 1 d . . . H18 H 0.6322 -0.0961 0.3733 0.036 Uiso 1 1 calc R . . C19 C 0.64548(12) 0.0314(3) 0.31372(16) 0.0258(5) Uani 1 1 d . . . H19 H 0.6704 -0.0252 0.3088 0.031 Uiso 1 1 calc R . . C20 C 0.63080(12) 0.1565(3) 0.28353(15) 0.0229(5) Uani 1 1 d . . . H20 H 0.6447 0.1834 0.2558 0.027 Uiso 1 1 calc R . . C21 C 0.30296(11) 0.3996(3) 0.25953(13) 0.0207(4) Uani 1 1 d . . . C22 C 0.25481(12) 0.3683(3) 0.26574(15) 0.0271(5) Uani 1 1 d . . . H22A H 0.2329 0.2911 0.2355 0.041 Uiso 1 1 calc R . . H22B H 0.2282 0.4450 0.2499 0.041 Uiso 1 1 calc R . . H22C H 0.2709 0.3478 0.3161 0.041 Uiso 1 1 calc R . . C23 C 0.7033(2) 0.3406(4) 0.5944(2) 0.0472(9) Uani 1 1 d . . . C24 C 0.7168(2) 0.2801(4) 0.5473(2) 0.0504(9) Uani 1 1 d . . . H24A H 0.6927 0.3220 0.4996 0.076 Uiso 1 1 calc R . . H24B H 0.7081 0.1845 0.5427 0.076 Uiso 1 1 calc R . . H24C H 0.7587 0.2930 0.5678 0.076 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 Co1 0.01437(15) 0.01386(16) 0.01398(15) 0.00092(10) 0.00883(13) 0.00067(10) Cr1 0.01437(15) 0.01386(16) 0.01398(15) 0.00092(10) 0.00883(13) 0.00067(10) Cr2 0.0123(7) 0.0124(2) 0.0124(3) -0.0006(3) 0.0089(6) -0.0004(2) P1 0.0219(3) 0.0195(3) 0.0184(3) -0.0022(2) 0.0133(2) -0.0026(2) F1 0.0193(7) 0.0472(11) 0.0353(9) 0.0116(8) 0.0142(7) -0.0012(7) F2 0.0529(12) 0.0209(8) 0.0362(9) -0.0056(7) 0.0279(9) -0.0107(7) F3 0.0309(8) 0.0191(7) 0.0268(7) -0.0050(6) 0.0175(7) -0.0028(6) F4 0.0254(9) 0.0352(10) 0.0558(12) 0.0067(9) 0.0225(9) 0.0074(7) F5 0.0452(10) 0.0341(9) 0.0211(7) 0.0019(6) 0.0220(8) 0.0005(7) F6 0.0553(11) 0.0311(9) 0.0309(8) -0.0088(7) 0.0344(9) -0.0125(8) N1 0.0191(9) 0.0183(9) 0.0173(8) -0.0003(7) 0.0130(7) 0.0005(7) N2 0.0230(10) 0.0212(10) 0.0275(10) -0.0097(8) 0.0190(9) -0.0047(7) N3 0.0194(9) 0.0163(8) 0.0221(9) -0.0003(7) 0.0158(8) -0.0008(7) N4 0.0159(8) 0.0169(8) 0.0163(8) 0.0011(6) 0.0107(7) 0.0003(7) N5 0.0188(9) 0.0237(10) 0.0199(9) 0.0069(7) 0.0142(8) 0.0050(7) N6 0.0160(8) 0.0215(9) 0.0162(8) 0.0028(7) 0.0111(7) 0.0019(7) N7 0.0276(11) 0.0227(10) 0.0214(9) 0.0032(8) 0.0158(9) 0.0037(8) N8 0.090(3) 0.048(2) 0.057(2) -0.0141(17) 0.047(2) -0.016(2) C1 0.0201(10) 0.0203(10) 0.0235(11) 0.0018(8) 0.0139(9) 0.0036(8) C2 0.0264(11) 0.0198(10) 0.0229(11) 0.0009(9) 0.0158(10) 0.0054(9) C3 0.0289(12) 0.0220(11) 0.0293(12) -0.0060(9) 0.0183(11) 0.0011(10) C4 0.0245(12) 0.0256(12) 0.0324(13) -0.0101(10) 0.0185(11) -0.0043(10) C5 0.0205(10) 0.0220(11) 0.0213(10) -0.0043(8) 0.0149(9) -0.0015(8) C6 0.0219(11) 0.0174(10) 0.0281(12) -0.0057(8) 0.0181(10) -0.0043(8) C7 0.0238(11) 0.0262(12) 0.0289(12) -0.0105(10) 0.0184(10) -0.0045(9) C8 0.0253(12) 0.0260(12) 0.0237(11) -0.0061(9) 0.0162(10) -0.0033(9) C9 0.0221(11) 0.0324(13) 0.0256(12) -0.0023(10) 0.0151(10) -0.0007(9) C10 0.0201(11) 0.0253(11) 0.0233(11) 0.0016(9) 0.0156(9) 0.0027(9) C11 0.0202(10) 0.0264(11) 0.0194(10) -0.0012(9) 0.0134(9) 0.0009(9) C12 0.0248(11) 0.0309(13) 0.0204(10) 0.0021(9) 0.0157(10) 0.0024(10) C13 0.0311(13) 0.0465(17) 0.0234(12) 0.0153(11) 0.0198(11) 0.0133(12) C14 0.0307(13) 0.0520(18) 0.0268(13) 0.0200(12) 0.0215(12) 0.0219(13) C15 0.0213(10) 0.0217(11) 0.0227(10) 0.0069(8) 0.0154(9) 0.0042(8) C16 0.0180(10) 0.0290(12) 0.0175(10) 0.0053(9) 0.0118(9) 0.0046(9) C17 0.0422(16) 0.0357(15) 0.0444(16) 0.0218(13) 0.0367(15) 0.0211(13) C18 0.0335(14) 0.0306(14) 0.0367(14) 0.0118(11) 0.0261(13) 0.0130(11) C19 0.0263(12) 0.0242(12) 0.0349(13) -0.0047(10) 0.0223(11) -0.0001(10) C20 0.0268(11) 0.0221(11) 0.0303(12) -0.0068(9) 0.0225(10) -0.0051(9) C21 0.0237(11) 0.0225(11) 0.0189(10) 0.0046(8) 0.0140(9) 0.0071(9) C22 0.0251(12) 0.0340(14) 0.0289(12) 0.0072(11) 0.0194(11) 0.0042(10) C23 0.062(2) 0.0334(17) 0.0447(19) -0.0021(14) 0.0303(18) -0.0111(16) C24 0.064(3) 0.0400(19) 0.055(2) -0.0016(16) 0.039(2) -0.0088(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 Cr2 2.0127(7) 2_655 ? Co1 N1 2.020(2) . ? Co1 N4 2.0302(19) . ? Co1 N3 2.046(2) 2_655 ? Co1 N6 2.049(2) . ? Co1 N7 2.249(2) . ? Co1 Cr2 2.4668(8) . ? Cr2 Cr2 0.4564(13) 2_655 ? Cr2 N5 1.996(2) . ? Cr2 N2 2.002(2) . ? Cr2 Cr1 2.0127(7) 2_655 ? Cr2 Co1 2.0127(7) 2_655 ? Cr2 N5 2.025(2) 2_655 ? Cr2 N2 2.027(2) 2_655 ? P1 F4 1.583(2) . ? P1 F3 1.5982(17) . ? P1 F1 1.6042(18) . ? P1 F6 1.6054(17) . ? P1 F2 1.6075(18) . ? P1 F5 1.6086(17) . ? N1 C1 1.354(3) . ? N1 C5 1.361(3) . ? N2 C6 1.367(3) . ? N2 C5 1.376(3) . ? N2 Cr2 2.027(2) 2_655 ? N3 C10 1.353(3) . ? N3 C6 1.373(3) . ? N3 Cr1 2.046(2) 2_655 ? N3 Co1 2.046(2) 2_655 ? N4 C11 1.350(3) . ? N4 C15 1.359(3) . ? N5 C16 1.368(3) . ? N5 C15 1.374(3) . ? N5 Cr2 2.025(2) 2_655 ? N6 C20 1.354(3) 2_655 ? N6 C16 1.366(3) 2_655 ? N7 C21 1.140(3) . ? N8 C23 1.135(6) . ? C1 C2 1.377(3) . ? C1 H1 0.9500 . ? C2 C3 1.387(4) . ? C2 H2 0.9500 . ? C3 C4 1.379(4) . ? C3 H3 0.9500 . ? C4 C5 1.410(3) . ? C4 H4 0.9500 . ? C6 C7 1.410(4) . ? C7 C8 1.372(4) . ? C7 H7 0.9500 . ? C8 C9 1.392(4) . ? C8 H8 0.9500 . ? C9 C10 1.375(4) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C12 1.376(3) . ? C11 H11 0.9500 . ? C12 C13 1.383(4) . ? C12 H12 0.9500 . ? C13 C14 1.374(4) . ? C13 H13 0.9500 . ? C14 C15 1.402(3) . ? C14 H14 0.9500 . ? C16 N6 1.366(3) 2_655 ? C16 C17 1.408(4) . ? C17 C18 1.370(4) . ? C17 H17 0.9500 . ? C18 C19 1.395(4) . ? C18 H18 0.9500 . ? C19 C20 1.376(4) . ? C19 H19 0.9500 . ? C20 N6 1.354(3) 2_655 ? C20 H20 0.9500 . ? C21 C22 1.459(4) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.458(6) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? 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 Cr2 Co1 N1 89.39(6) 2_655 . ? Cr2 Co1 N4 88.91(7) 2_655 . ? N1 Co1 N4 87.85(8) . . ? Cr2 Co1 N3 87.34(7) 2_655 2_655 ? N1 Co1 N3 89.61(8) . 2_655 ? N4 Co1 N3 175.50(8) . 2_655 ? Cr2 Co1 N6 87.60(6) 2_655 . ? N1 Co1 N6 176.69(8) . . ? N4 Co1 N6 90.73(8) . . ? N3 Co1 N6 91.61(8) 2_655 . ? Cr2 Co1 N7 177.46(7) 2_655 . ? N1 Co1 N7 93.15(8) . . ? N4 Co1 N7 91.02(8) . . ? N3 Co1 N7 92.83(8) 2_655 . ? N6 Co1 N7 89.86(8) . . ? Cr2 Co1 Cr2 1.20(9) 2_655 . ? N1 Co1 Cr2 88.94(6) . . ? N4 Co1 Cr2 87.79(7) . . ? N3 Co1 Cr2 88.45(7) 2_655 . ? N6 Co1 Cr2 88.02(6) . . ? N7 Co1 Cr2 177.56(6) . . ? Cr2 Cr2 N5 87.2(3) 2_655 . ? Cr2 Cr2 N2 86.6(3) 2_655 . ? N5 Cr2 N2 89.23(12) . . ? Cr2 Cr2 Cr1 173.5(5) 2_655 2_655 ? N5 Cr2 Cr1 97.19(7) . 2_655 ? N2 Cr2 Cr1 98.17(8) . 2_655 ? Cr2 Cr2 Co1 173.5(5) 2_655 2_655 ? N5 Cr2 Co1 97.19(7) . 2_655 ? N2 Cr2 Co1 98.17(8) . 2_655 ? Cr1 Cr2 Co1 0.00(3) 2_655 2_655 ? Cr2 Cr2 N5 79.8(3) 2_655 2_655 ? N5 Cr2 N5 89.46(13) . 2_655 ? N2 Cr2 N5 166.44(9) . 2_655 ? Cr1 Cr2 N5 95.38(7) 2_655 2_655 ? Co1 Cr2 N5 95.38(7) 2_655 2_655 ? Cr2 Cr2 N2 80.4(3) 2_655 2_655 ? N5 Cr2 N2 167.52(9) . 2_655 ? N2 Cr2 N2 90.65(14) . 2_655 ? Cr1 Cr2 N2 95.17(8) 2_655 2_655 ? Co1 Cr2 N2 95.17(8) 2_655 2_655 ? N5 Cr2 N2 87.72(12) 2_655 2_655 ? Cr2 Cr2 Co1 5.3(4) 2_655 . ? N5 Cr2 Co1 83.28(7) . . ? N2 Cr2 Co1 83.03(7) . . ? Cr1 Cr2 Co1 178.70(9) 2_655 . ? Co1 Cr2 Co1 178.70(9) 2_655 . ? N5 Cr2 Co1 83.41(6) 2_655 . ? N2 Cr2 Co1 84.32(7) 2_655 . ? F4 P1 F3 90.88(10) . . ? F4 P1 F1 179.56(12) . . ? F3 P1 F1 89.54(10) . . ? F4 P1 F6 90.53(12) . . ? F3 P1 F6 89.72(9) . . ? F1 P1 F6 89.59(11) . . ? F4 P1 F2 90.06(12) . . ? F3 P1 F2 179.04(13) . . ? F1 P1 F2 89.52(12) . . ? F6 P1 F2 90.07(10) . . ? F4 P1 F5 90.39(11) . . ? F3 P1 F5 90.49(9) . . ? F1 P1 F5 89.48(10) . . ? F6 P1 F5 179.05(11) . . ? F2 P1 F5 89.70(10) . . ? C1 N1 C5 119.0(2) . . ? C1 N1 Co1 121.14(17) . . ? C5 N1 Co1 119.76(16) . . ? C6 N2 C5 123.3(2) . . ? C6 N2 Cr2 111.44(16) . . ? C5 N2 Cr2 125.26(18) . . ? C6 N2 Cr2 123.12(16) . 2_655 ? C5 N2 Cr2 113.32(17) . 2_655 ? C10 N3 C6 118.4(2) . . ? C10 N3 Cr1 121.13(16) . 2_655 ? C6 N3 Cr1 120.48(16) . 2_655 ? C10 N3 Co1 121.13(16) . 2_655 ? C6 N3 Co1 120.48(16) . 2_655 ? C11 N4 C15 118.7(2) . . ? C11 N4 Co1 121.17(16) . . ? C15 N4 Co1 120.01(15) . . ? C16 N5 C15 123.6(2) . . ? C16 N5 Cr2 112.89(15) . . ? C15 N5 Cr2 123.25(16) . . ? C16 N5 Cr2 123.63(16) . 2_655 ? C15 N5 Cr2 112.69(16) . 2_655 ? C20 N6 C16 118.5(2) 2_655 2_655 ? C20 N6 Co1 121.68(16) 2_655 . ? C16 N6 Co1 119.82(16) 2_655 . ? C21 N7 Co1 171.0(2) . . ? N1 C1 C2 123.3(2) . . ? N1 C1 H1 118.3 . . ? C2 C1 H1 118.3 . . ? C1 C2 C3 118.2(2) . . ? C1 C2 H2 120.9 . . ? C3 C2 H2 120.9 . . ? C4 C3 C2 119.6(2) . . ? C4 C3 H3 120.2 . . ? C2 C3 H3 120.2 . . ? C3 C4 C5 120.2(2) . . ? C3 C4 H4 119.9 . . ? C5 C4 H4 119.9 . . ? N1 C5 N2 114.5(2) . . ? N1 C5 C4 119.7(2) . . ? N2 C5 C4 125.7(2) . . ? N2 C6 N3 114.9(2) . . ? N2 C6 C7 125.3(2) . . ? N3 C6 C7 119.6(2) . . ? C8 C7 C6 120.2(2) . . ? C8 C7 H7 119.9 . . ? C6 C7 H7 119.9 . . ? C7 C8 C9 119.6(2) . . ? C7 C8 H8 120.2 . . ? C9 C8 H8 120.2 . . ? C10 C9 C8 118.0(2) . . ? C10 C9 H9 121.0 . . ? C8 C9 H9 121.0 . . ? N3 C10 C9 123.8(2) . . ? N3 C10 H10 118.1 . . ? C9 C10 H10 118.1 . . ? N4 C11 C12 123.4(2) . . ? N4 C11 H11 118.3 . . ? C12 C11 H11 118.3 . . ? C11 C12 C13 118.2(2) . . ? C11 C12 H12 120.9 . . ? C13 C12 H12 120.9 . . ? C14 C13 C12 119.5(2) . . ? C14 C13 H13 120.2 . . ? C12 C13 H13 120.2 . . ? C13 C14 C15 120.1(2) . . ? C13 C14 H14 120.0 . . ? C15 C14 H14 120.0 . . ? N4 C15 N5 114.4(2) . . ? N4 C15 C14 120.2(2) . . ? N5 C15 C14 125.2(2) . . ? N6 C16 N5 114.7(2) 2_655 . ? N6 C16 C17 119.8(2) 2_655 . ? N5 C16 C17 125.3(2) . . ? C18 C17 C16 120.7(3) . . ? C18 C17 H17 119.7 . . ? C16 C17 H17 119.7 . . ? C17 C18 C19 119.1(3) . . ? C17 C18 H18 120.4 . . ? C19 C18 H18 120.4 . . ? C20 C19 C18 118.3(2) . . ? C20 C19 H19 120.9 . . ? C18 C19 H19 120.9 . . ? N6 C20 C19 123.5(2) 2_655 . ? N6 C20 H20 118.2 2_655 . ? C19 C20 H20 118.2 . . ? N7 C21 C22 178.2(3) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N8 C23 C24 179.5(6) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 Co1 Cr2 N5 110.75(9) . . . . ? N4 Co1 Cr2 N5 22.87(9) . . . . ? N3 Co1 Cr2 N5 -159.61(9) 2_655 . . . ? N6 Co1 Cr2 N5 -67.94(9) . . . . ? Cr2 Co1 Cr2 N2 132.8(3) 2_655 . . . ? N1 Co1 Cr2 N2 20.71(10) . . . . ? N4 Co1 Cr2 N2 -67.18(10) . . . . ? N3 Co1 Cr2 N2 110.34(10) 2_655 . . . ? N6 Co1 Cr2 N2 -157.99(10) . . . . ? Cr2 Co1 Cr2 N5 -46.9(3) 2_655 . . 2_655 ? N1 Co1 Cr2 N5 -159.01(9) . . . 2_655 ? N4 Co1 Cr2 N5 113.10(9) . . . 2_655 ? N3 Co1 Cr2 N5 -69.37(9) 2_655 . . 2_655 ? N6 Co1 Cr2 N5 22.29(9) . . . 2_655 ? Cr2 Co1 Cr2 N2 41.4(3) 2_655 . . 2_655 ? N1 Co1 Cr2 N2 -70.65(9) . . . 2_655 ? N4 Co1 Cr2 N2 -158.54(10) . . . 2_655 ? N3 Co1 Cr2 N2 18.98(10) 2_655 . . 2_655 ? N6 Co1 Cr2 N2 110.65(9) . . . 2_655 ? Cr2 Co1 N1 C1 160.76(18) 2_655 . . . ? N4 Co1 N1 C1 -110.30(19) . . . . ? N3 Co1 N1 C1 73.41(18) 2_655 . . . ? N7 Co1 N1 C1 -19.40(19) . . . . ? Cr2 Co1 N1 C1 161.87(18) . . . . ? Cr2 Co1 N1 C5 -22.72(18) 2_655 . . . ? N4 Co1 N1 C5 66.22(18) . . . . ? N3 Co1 N1 C5 -110.07(18) 2_655 . . . ? Cr2 Co1 N1 C5 -21.61(18) . . . . ? Cr2 Cr2 N2 C6 155.4(3) 2_655 . . . ? N5 Cr2 N2 C6 68.24(18) . . . . ? Cr1 Cr2 N2 C6 -28.92(19) 2_655 . . . ? Co1 Cr2 N2 C6 -28.92(19) 2_655 . . . ? N5 Cr2 N2 C6 152.8(5) 2_655 . . . ? N2 Cr2 N2 C6 -124.24(19) 2_655 . . . ? Co1 Cr2 N2 C6 151.57(18) . . . . ? Cr2 Cr2 N2 C5 -24.8(4) 2_655 . . . ? N5 Cr2 N2 C5 -112.0(2) . . . . ? Cr1 Cr2 N2 C5 150.9(2) 2_655 . . . ? Co1 Cr2 N2 C5 150.9(2) 2_655 . . . ? N5 Cr2 N2 C5 -27.4(6) 2_655 . . . ? N2 Cr2 N2 C5 55.6(2) 2_655 . . . ? Co1 Cr2 N2 C5 -28.6(2) . . . . ? N5 Cr2 N2 Cr2 -87.2(3) . . . 2_655 ? Cr1 Cr2 N2 Cr2 175.6(4) 2_655 . . 2_655 ? Co1 Cr2 N2 Cr2 175.6(4) 2_655 . . 2_655 ? N5 Cr2 N2 Cr2 -2.7(4) 2_655 . . 2_655 ? N2 Cr2 N2 Cr2 80.3(3) 2_655 . . 2_655 ? Co1 Cr2 N2 Cr2 -3.9(3) . . . 2_655 ? Cr2 Co1 N4 C11 154.79(19) 2_655 . . . ? N1 Co1 N4 C11 65.37(19) . . . . ? N6 Co1 N4 C11 -117.62(19) . . . . ? N7 Co1 N4 C11 -27.75(19) . . . . ? Cr2 Co1 N4 C11 154.39(19) . . . . ? Cr2 Co1 N4 C15 -20.58(18) 2_655 . . . ? N1 Co1 N4 C15 -110.01(19) . . . . ? N6 Co1 N4 C15 67.00(19) . . . . ? N7 Co1 N4 C15 156.88(19) . . . . ? Cr2 Co1 N4 C15 -20.99(18) . . . . ? Cr2 Cr2 N5 C16 147.5(3) 2_655 . . . ? N2 Cr2 N5 C16 -125.87(19) . . . . ? Cr1 Cr2 N5 C16 -27.73(19) 2_655 . . . ? Co1 Cr2 N5 C16 -27.73(19) 2_655 . . . ? N5 Cr2 N5 C16 67.62(16) 2_655 . . . ? N2 Cr2 N5 C16 144.6(5) 2_655 . . . ? Co1 Cr2 N5 C16 151.06(18) . . . . ? Cr2 Cr2 N5 C15 -37.9(4) 2_655 . . . ? N2 Cr2 N5 C15 48.8(2) . . . . ? Cr1 Cr2 N5 C15 146.9(2) 2_655 . . . ? Co1 Cr2 N5 C15 146.9(2) 2_655 . . . ? N5 Cr2 N5 C15 -117.7(2) 2_655 . . . ? N2 Cr2 N5 C15 -40.8(6) 2_655 . . . ? Co1 Cr2 N5 C15 -34.3(2) . . . . ? N2 Cr2 N5 Cr2 86.7(3) . . . 2_655 ? Cr1 Cr2 N5 Cr2 -175.2(4) 2_655 . . 2_655 ? Co1 Cr2 N5 Cr2 -175.2(4) 2_655 . . 2_655 ? N5 Cr2 N5 Cr2 -79.8(3) 2_655 . . 2_655 ? N2 Cr2 N5 Cr2 -2.9(4) 2_655 . . 2_655 ? Co1 Cr2 N5 Cr2 3.6(3) . . . 2_655 ? Cr2 Co1 N6 C20 157.37(19) 2_655 . . 2_655 ? N4 Co1 N6 C20 68.49(19) . . . 2_655 ? N3 Co1 N6 C20 -115.35(19) 2_655 . . 2_655 ? N7 Co1 N6 C20 -22.53(19) . . . 2_655 ? Cr2 Co1 N6 C20 156.25(19) . . . 2_655 ? Cr2 Co1 N6 C16 -20.63(18) 2_655 . . 2_655 ? N4 Co1 N6 C16 -109.51(18) . . . 2_655 ? N3 Co1 N6 C16 66.64(18) 2_655 . . 2_655 ? N7 Co1 N6 C16 159.47(18) . . . 2_655 ? Cr2 Co1 N6 C16 -21.75(18) . . . 2_655 ? C5 N1 C1 C2 -0.8(4) . . . . ? Co1 N1 C1 C2 175.77(19) . . . . ? N1 C1 C2 C3 0.9(4) . . . . ? C1 C2 C3 C4 -0.3(4) . . . . ? C2 C3 C4 C5 -0.4(4) . . . . ? C1 N1 C5 N2 -176.4(2) . . . . ? Co1 N1 C5 N2 7.0(3) . . . . ? C1 N1 C5 C4 0.1(3) . . . . ? Co1 N1 C5 C4 -176.52(19) . . . . ? C6 N2 C5 N1 -160.5(2) . . . . ? Cr2 N2 C5 N1 19.8(3) . . . . ? Cr2 N2 C5 N1 13.9(3) 2_655 . . . ? C6 N2 C5 C4 23.3(4) . . . . ? Cr2 N2 C5 C4 -156.4(2) . . . . ? Cr2 N2 C5 C4 -162.3(2) 2_655 . . . ? C3 C4 C5 N1 0.5(4) . . . . ? C3 C4 C5 N2 176.5(3) . . . . ? C5 N2 C6 N3 -159.0(2) . . . . ? Cr2 N2 C6 N3 20.8(3) . . . . ? Cr2 N2 C6 N3 27.2(3) 2_655 . . . ? C5 N2 C6 C7 25.5(4) . . . . ? Cr2 N2 C6 C7 -154.7(2) . . . . ? Cr2 N2 C6 C7 -148.3(2) 2_655 . . . ? C10 N3 C6 N2 177.8(2) . . . . ? Cr1 N3 C6 N2 -2.7(3) 2_655 . . . ? Co1 N3 C6 N2 -2.7(3) 2_655 . . . ? C10 N3 C6 C7 -6.4(3) . . . . ? Cr1 N3 C6 C7 173.14(19) 2_655 . . . ? Co1 N3 C6 C7 173.14(19) 2_655 . . . ? N2 C6 C7 C8 -177.6(3) . . . . ? N3 C6 C7 C8 7.1(4) . . . . ? C6 C7 C8 C9 -2.3(4) . . . . ? C7 C8 C9 C10 -2.9(4) . . . . ? C6 N3 C10 C9 1.0(4) . . . . ? Cr1 N3 C10 C9 -178.5(2) 2_655 . . . ? Co1 N3 C10 C9 -178.5(2) 2_655 . . . ? C8 C9 C10 N3 3.6(4) . . . . ? C15 N4 C11 C12 -1.6(4) . . . . ? Co1 N4 C11 C12 -177.0(2) . . . . ? N4 C11 C12 C13 0.5(4) . . . . ? C11 C12 C13 C14 0.4(5) . . . . ? C12 C13 C14 C15 -0.3(5) . . . . ? C11 N4 C15 N5 -173.0(2) . . . . ? Co1 N4 C15 N5 2.5(3) . . . . ? C11 N4 C15 C14 1.7(4) . . . . ? Co1 N4 C15 C14 177.1(2) . . . . ? C16 N5 C15 N4 -158.9(2) . . . . ? Cr2 N5 C15 N4 27.0(3) . . . . ? Cr2 N5 C15 N4 18.4(3) 2_655 . . . ? C16 N5 C15 C14 26.8(4) . . . . ? Cr2 N5 C15 C14 -147.3(3) . . . . ? Cr2 N5 C15 C14 -155.9(3) 2_655 . . . ? C13 C14 C15 N4 -0.7(5) . . . . ? C13 C14 C15 N5 173.3(3) . . . . ? C15 N5 C16 N6 -158.7(2) . . . 2_655 ? Cr2 N5 C16 N6 15.9(3) . . . 2_655 ? Cr2 N5 C16 N6 24.3(3) 2_655 . . 2_655 ? C15 N5 C16 C17 25.5(4) . . . . ? Cr2 N5 C16 C17 -159.8(3) . . . . ? Cr2 N5 C16 C17 -151.5(3) 2_655 . . . ? N6 C16 C17 C18 0.4(5) 2_655 . . . ? N5 C16 C17 C18 175.9(3) . . . . ? C16 C17 C18 C19 -1.6(5) . . . . ? C17 C18 C19 C20 0.1(5) . . . . ? C18 C19 C20 N6 2.8(4) . . . 2_655 ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 30.61 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.672 _refine_diff_density_min -0.490 _refine_diff_density_rms 0.091 #======================================================== # END compound 9(100K) #======================================================== #======================================================== # Compound 10(100 K) #======================================================== data_compound10(100K) _database_code_depnum_ccdc_archive 'CCDC 864427' #TrackingRef '- combined CIF azides.txt' _audit_creation_method SHELXL-97 _chemical_name_common Cr3(dpa)4(N3)2(Et2O) _chemical_melting_point ? _chemical_formula_moiety 'C40 H32 Cr3 N18, C4 H10 O' _chemical_formula_sum 'C44 H42 Cr3 N18 O' _chemical_formula_weight 993.95 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' 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' _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 15.9804(3) _cell_length_b 16.2292(3) _cell_length_c 17.6685(3) _cell_angle_alpha 90.00 _cell_angle_beta 104.6260(10) _cell_angle_gamma 90.00 _cell_volume 4433.82(14) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9513 _cell_measurement_theta_min 2.4139 _cell_measurement_theta_max 30.5204 _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.317 _exptl_crystal_size_mid 0.228 _exptl_crystal_size_min 0.151 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.491 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2048 _exptl_absorpt_coefficient_mu 0.781 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.7899 _exptl_absorpt_correction_T_max 0.8872 _exptl_absorpt_process_details ; SADABS (Bruker-AXS, 2007) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'micro-focus sealed tube' _diffrn_radiation_monochromator 'mirror optics' _diffrn_measurement_device_type 'Bruker SMART APEX2 area detector' _diffrn_measurement_method '0.60\% \w and 0.6\% \f scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 125192 _diffrn_reflns_av_R_equivalents 0.0262 _diffrn_reflns_av_sigmaI/netI 0.0137 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.73 _diffrn_reflns_theta_max 30.54 _reflns_number_total 13569 _reflns_number_gt 12028 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'SAINT Ver. 7.24A (Bruker-AXS, 2007)' _computing_data_collection 'APEX2 Ver. 2.1-4 (Bruker-AXS, 2009)' _computing_data_reduction 'SAINT Ver. 7.24A' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXTL, OLEX2 (Dolomanov et al., 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _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^)+(0.0428P)^2^+3.5356P] 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 undef _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13569 _refine_ls_number_parameters 594 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0368 _refine_ls_R_factor_gt 0.0316 _refine_ls_wR_factor_ref 0.0917 _refine_ls_wR_factor_gt 0.0876 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cr1 Cr 0.34654(5) 0.06890(4) 0.17753(4) 0.0127(2) Uiso 0.60 1 d P A 1 Cr1A Cr 0.13825(8) -0.01335(8) 0.29221(7) 0.0161(4) Uiso 0.40 1 d P A 2 Cr2 Cr 0.24957(3) 0.03050(3) 0.23090(3) 0.01100(12) Uiso 0.60 1 d P A 1 Cr2A Cr 0.23864(5) 0.02719(4) 0.23878(4) 0.01213(19) Uiso 0.40 1 d P A 2 Cr3 Cr 0.13084(5) -0.01440(5) 0.29537(4) 0.0117(2) Uiso 0.60 1 d P A 1 Cr3A Cr 0.35359(7) 0.07088(7) 0.17261(6) 0.0132(3) Uiso 0.40 1 d P A 2 N1 N 0.05851(7) 0.08052(7) 0.22661(6) 0.01523(19) Uani 1 1 d . . . N2 N 0.18395(7) 0.13880(6) 0.20833(6) 0.01421(19) Uani 1 1 d . . . N3 N 0.31377(7) 0.19127(7) 0.19721(6) 0.01503(19) Uani 1 1 d . . . N4 N 0.09884(7) -0.09784(7) 0.19949(6) 0.0155(2) Uani 1 1 d . . . N5 N 0.17471(7) -0.01845(7) 0.13122(6) 0.01449(19) Uani 1 1 d . . . N6 N 0.25305(7) 0.06506(7) 0.06929(6) 0.01475(19) Uani 1 1 d . . . N7 N 0.22572(7) -0.09967(7) 0.35366(6) 0.01543(19) Uani 1 1 d . . . N8 N 0.30326(7) -0.08211(7) 0.26100(6) 0.01456(19) Uani 1 1 d . . . N9 N 0.37738(7) -0.05576(7) 0.16730(6) 0.01517(19) Uani 1 1 d . . . N10 N 0.18942(7) 0.07142(7) 0.38225(6) 0.0160(2) Uani 1 1 d . . . N11 N 0.31426(7) 0.07565(7) 0.33831(6) 0.01486(19) Uani 1 1 d . . . N12 N 0.43273(7) 0.06611(7) 0.28738(6) 0.01524(19) Uani 1 1 d . . . N13 N 0.02557(8) -0.05378(9) 0.34081(8) 0.0245(2) Uani 1 1 d . . . N14 N 0.01506(7) -0.08670(7) 0.39741(7) 0.0189(2) Uani 1 1 d . A . N15 N 0.00482(9) -0.11905(9) 0.45298(8) 0.0279(3) Uani 1 1 d . . . N16 N 0.45348(8) 0.10808(8) 0.12339(8) 0.0239(2) Uani 1 1 d . . . N17 N 0.45962(7) 0.16397(8) 0.08236(7) 0.0198(2) Uani 1 1 d . A . N18 N 0.46535(9) 0.21952(9) 0.04180(8) 0.0291(3) Uani 1 1 d . . . C1 C -0.02875(9) 0.07798(8) 0.21230(8) 0.0180(2) Uani 1 1 d . A . H1 H -0.0541 0.0348 0.2352 0.022 Uiso 1 1 calc R . . C2 C -0.08267(9) 0.13467(9) 0.16636(8) 0.0203(2) Uani 1 1 d . . . H2 H -0.1436 0.1314 0.1585 0.024 Uiso 1 1 calc R A . C3 C -0.04529(9) 0.19707(9) 0.13162(8) 0.0193(2) Uani 1 1 d . A . H3 H -0.0807 0.2366 0.0989 0.023 Uiso 1 1 calc R . . C4 C 0.04338(9) 0.20097(8) 0.14508(8) 0.0174(2) Uani 1 1 d . . . H4 H 0.0693 0.2431 0.1214 0.021 Uiso 1 1 calc R A . C5 C 0.09562(8) 0.14228(8) 0.19413(7) 0.0144(2) Uani 1 1 d . A . C6 C 0.23394(8) 0.20726(8) 0.20818(7) 0.0151(2) Uani 1 1 d . A . C7 C 0.21171(9) 0.28840(8) 0.22487(8) 0.0202(2) Uani 1 1 d . . . H7 H 0.1558 0.2998 0.2318 0.024 Uiso 1 1 calc R A . C8 C 0.27142(10) 0.35101(8) 0.23109(9) 0.0240(3) Uani 1 1 d . A . H8 H 0.2567 0.4057 0.2418 0.029 Uiso 1 1 calc R . . C9 C 0.35354(10) 0.33343(9) 0.22151(9) 0.0238(3) Uani 1 1 d . . . H9 H 0.3958 0.3756 0.2260 0.029 Uiso 1 1 calc R A . C10 C 0.37180(9) 0.25360(8) 0.20546(8) 0.0190(2) Uani 1 1 d . A . H10 H 0.4281 0.2414 0.1998 0.023 Uiso 1 1 calc R . . C11 C 0.05465(9) -0.16725(8) 0.20765(8) 0.0196(2) Uani 1 1 d . A . H11 H 0.0378 -0.1748 0.2550 0.024 Uiso 1 1 calc R . . C12 C 0.03295(10) -0.22727(9) 0.15122(9) 0.0244(3) Uani 1 1 d . . . H12 H 0.0006 -0.2743 0.1587 0.029 Uiso 1 1 calc R A . C13 C 0.05999(10) -0.21695(9) 0.08233(9) 0.0251(3) Uani 1 1 d . A . H13 H 0.0465 -0.2574 0.0422 0.030 Uiso 1 1 calc R . . C14 C 0.10614(9) -0.14785(9) 0.07329(8) 0.0208(3) Uani 1 1 d . . . H14 H 0.1254 -0.1408 0.0270 0.025 Uiso 1 1 calc R A . C15 C 0.12510(8) -0.08707(8) 0.13260(7) 0.0155(2) Uani 1 1 d . A . C16 C 0.18046(8) 0.01870(8) 0.06315(7) 0.0149(2) Uani 1 1 d . A . C17 C 0.11554(9) 0.01733(8) -0.00789(8) 0.0188(2) Uani 1 1 d . . . H17 H 0.0660 -0.0166 -0.0129 0.023 Uiso 1 1 calc R A . C18 C 0.12406(9) 0.06518(9) -0.06975(8) 0.0213(3) Uani 1 1 d . A . H18 H 0.0797 0.0656 -0.1170 0.026 Uiso 1 1 calc R . . C19 C 0.19790(10) 0.11297(9) -0.06288(8) 0.0222(3) Uani 1 1 d . . . H19 H 0.2051 0.1463 -0.1050 0.027 Uiso 1 1 calc R A . C20 C 0.26023(9) 0.11033(8) 0.00701(8) 0.0183(2) Uani 1 1 d . A . H20 H 0.3112 0.1422 0.0117 0.022 Uiso 1 1 calc R . . C21 C 0.21615(9) -0.13166(9) 0.42188(8) 0.0185(2) Uani 1 1 d . A . H21 H 0.1677 -0.1147 0.4400 0.022 Uiso 1 1 calc R . . C22 C 0.27274(9) -0.18740(9) 0.46622(8) 0.0213(3) Uani 1 1 d . . . H22 H 0.2622 -0.2108 0.5122 0.026 Uiso 1 1 calc R A . C23 C 0.34609(10) -0.20832(9) 0.44125(8) 0.0218(3) Uani 1 1 d . A . H23 H 0.3873 -0.2456 0.4710 0.026 Uiso 1 1 calc R . . C24 C 0.35875(9) -0.17483(8) 0.37339(8) 0.0184(2) Uani 1 1 d . . . H24 H 0.4095 -0.1879 0.3571 0.022 Uiso 1 1 calc R A . C25 C 0.29632(8) -0.12111(7) 0.32793(7) 0.0148(2) Uani 1 1 d . A . C26 C 0.35171(8) -0.11262(8) 0.21336(7) 0.0151(2) Uani 1 1 d . A . C27 C 0.37094(9) -0.19685(8) 0.20609(8) 0.0200(2) Uani 1 1 d . . . H27 H 0.3505 -0.2371 0.2361 0.024 Uiso 1 1 calc R A . C28 C 0.41926(10) -0.22045(9) 0.15548(8) 0.0225(3) Uani 1 1 d . A . H28 H 0.4329 -0.2769 0.1511 0.027 Uiso 1 1 calc R . . C29 C 0.44821(9) -0.16136(9) 0.11057(8) 0.0216(3) Uani 1 1 d . . . H29 H 0.4832 -0.1763 0.0766 0.026 Uiso 1 1 calc R A . C30 C 0.42425(9) -0.08073(9) 0.11731(8) 0.0186(2) Uani 1 1 d . A . H30 H 0.4415 -0.0405 0.0852 0.022 Uiso 1 1 calc R . . C31 C 0.14266(9) 0.09487(9) 0.43278(8) 0.0203(2) Uani 1 1 d . A . H31 H 0.0855 0.0741 0.4249 0.024 Uiso 1 1 calc R . . C32 C 0.17362(11) 0.14709(9) 0.49488(9) 0.0248(3) Uani 1 1 d . . . H32 H 0.1399 0.1601 0.5305 0.030 Uiso 1 1 calc R A . C33 C 0.25569(11) 0.18026(9) 0.50386(8) 0.0243(3) Uani 1 1 d . A . H33 H 0.2787 0.2170 0.5458 0.029 Uiso 1 1 calc R . . C34 C 0.30368(9) 0.15990(8) 0.45183(8) 0.0203(2) Uani 1 1 d . . . H34 H 0.3585 0.1847 0.4562 0.024 Uiso 1 1 calc R A . C35 C 0.27104(8) 0.10206(8) 0.39206(7) 0.0158(2) Uani 1 1 d . A . C36 C 0.40262(8) 0.07443(8) 0.35270(7) 0.0153(2) Uani 1 1 d . A . C37 C 0.46277(9) 0.07429(9) 0.42702(8) 0.0203(3) Uani 1 1 d . . . H37 H 0.4435 0.0842 0.4729 0.024 Uiso 1 1 calc R A . C38 C 0.54884(9) 0.05988(9) 0.43274(9) 0.0229(3) Uani 1 1 d . A . H38 H 0.5888 0.0589 0.4827 0.027 Uiso 1 1 calc R . . C39 C 0.57778(9) 0.04667(9) 0.36561(9) 0.0224(3) Uani 1 1 d . . . H39 H 0.6368 0.0350 0.3687 0.027 Uiso 1 1 calc R A . C40 C 0.51760(9) 0.05111(8) 0.29468(8) 0.0187(2) Uani 1 1 d . A . H40 H 0.5367 0.0432 0.2484 0.022 Uiso 1 1 calc R . . O1 O 0.25692(8) 0.56029(7) 0.25491(7) 0.0274(2) Uani 1 1 d . . . C41 C 0.16487(12) 0.55371(13) 0.12588(11) 0.0367(4) Uani 1 1 d . . . H41A H 0.1361 0.5870 0.0804 0.055 Uiso 1 1 calc R . . H41B H 0.1212 0.5258 0.1468 0.055 Uiso 1 1 calc R . . H41C H 0.2020 0.5126 0.1100 0.055 Uiso 1 1 calc R . . C42 C 0.21890(11) 0.60864(10) 0.18770(10) 0.0273(3) Uani 1 1 d . . . H42A H 0.2648 0.6353 0.1676 0.033 Uiso 1 1 calc R . . H42B H 0.1823 0.6524 0.2017 0.033 Uiso 1 1 calc R . . C43 C 0.31194(10) 0.60652(10) 0.31538(9) 0.0241(3) Uani 1 1 d . . . H43A H 0.2809 0.6558 0.3271 0.029 Uiso 1 1 calc R . . H43B H 0.3633 0.6252 0.2983 0.029 Uiso 1 1 calc R . . C44 C 0.34005(12) 0.55433(13) 0.38742(11) 0.0375(4) Uani 1 1 d . . . H44A H 0.3697 0.5051 0.3753 0.056 Uiso 1 1 calc R . . H44B H 0.2893 0.5378 0.4053 0.056 Uiso 1 1 calc R . . H44C H 0.3795 0.5860 0.4286 0.056 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 N1 0.0151(5) 0.0158(5) 0.0147(5) -0.0004(4) 0.0036(4) -0.0001(4) N2 0.0138(5) 0.0121(4) 0.0162(5) 0.0009(4) 0.0029(4) 0.0003(4) N3 0.0159(5) 0.0136(4) 0.0147(5) 0.0011(4) 0.0023(4) -0.0013(4) N4 0.0150(5) 0.0144(5) 0.0159(5) 0.0014(4) 0.0015(4) -0.0018(4) N5 0.0153(5) 0.0142(4) 0.0136(4) -0.0004(4) 0.0029(4) -0.0021(4) N6 0.0146(5) 0.0145(5) 0.0146(5) 0.0002(4) 0.0026(4) 0.0000(4) N7 0.0158(5) 0.0146(5) 0.0150(5) 0.0014(4) 0.0022(4) -0.0016(4) N8 0.0158(5) 0.0129(4) 0.0149(5) 0.0007(4) 0.0038(4) 0.0003(4) N9 0.0147(5) 0.0155(5) 0.0148(5) -0.0011(4) 0.0028(4) 0.0002(4) N10 0.0178(5) 0.0160(5) 0.0143(5) -0.0004(4) 0.0040(4) 0.0005(4) N11 0.0152(5) 0.0155(5) 0.0133(4) -0.0008(4) 0.0024(4) -0.0008(4) N12 0.0143(5) 0.0141(5) 0.0164(5) 0.0007(4) 0.0021(4) -0.0012(4) N13 0.0211(6) 0.0296(6) 0.0230(6) 0.0065(5) 0.0062(5) 0.0015(5) N14 0.0156(5) 0.0170(5) 0.0238(5) -0.0009(4) 0.0045(4) -0.0004(4) N15 0.0279(7) 0.0300(7) 0.0280(6) 0.0089(5) 0.0109(5) 0.0006(5) N16 0.0203(6) 0.0254(6) 0.0268(6) 0.0044(5) 0.0071(5) 0.0011(5) N17 0.0134(5) 0.0254(6) 0.0213(5) -0.0017(4) 0.0055(4) -0.0012(4) N18 0.0242(6) 0.0332(7) 0.0318(7) 0.0103(6) 0.0106(5) -0.0016(5) C1 0.0157(6) 0.0213(6) 0.0173(5) -0.0010(5) 0.0046(4) -0.0005(4) C2 0.0148(6) 0.0256(6) 0.0199(6) -0.0014(5) 0.0029(5) 0.0024(5) C3 0.0184(6) 0.0209(6) 0.0170(6) -0.0003(5) 0.0017(5) 0.0063(5) C4 0.0181(6) 0.0168(5) 0.0170(5) 0.0015(4) 0.0038(4) 0.0026(4) C5 0.0158(5) 0.0140(5) 0.0135(5) -0.0013(4) 0.0036(4) 0.0010(4) C6 0.0173(6) 0.0136(5) 0.0138(5) 0.0013(4) 0.0025(4) -0.0001(4) C7 0.0227(6) 0.0144(5) 0.0229(6) -0.0013(5) 0.0044(5) 0.0015(5) C8 0.0307(7) 0.0129(5) 0.0260(7) -0.0019(5) 0.0030(6) -0.0018(5) C9 0.0283(7) 0.0155(6) 0.0256(7) -0.0003(5) 0.0029(5) -0.0071(5) C10 0.0194(6) 0.0177(6) 0.0187(6) 0.0009(5) 0.0024(5) -0.0047(5) C11 0.0195(6) 0.0170(6) 0.0206(6) 0.0036(5) 0.0019(5) -0.0037(5) C12 0.0267(7) 0.0175(6) 0.0262(7) 0.0012(5) 0.0017(5) -0.0069(5) C13 0.0315(8) 0.0175(6) 0.0231(6) -0.0035(5) 0.0009(6) -0.0063(5) C14 0.0246(7) 0.0182(6) 0.0183(6) -0.0030(5) 0.0029(5) -0.0042(5) C15 0.0149(5) 0.0142(5) 0.0161(5) -0.0001(4) 0.0014(4) -0.0009(4) C16 0.0158(5) 0.0135(5) 0.0147(5) -0.0009(4) 0.0029(4) 0.0005(4) C17 0.0166(6) 0.0202(6) 0.0179(6) 0.0002(5) 0.0009(5) -0.0012(4) C18 0.0223(6) 0.0220(6) 0.0165(6) 0.0015(5) -0.0011(5) 0.0014(5) C19 0.0254(7) 0.0226(6) 0.0172(6) 0.0045(5) 0.0030(5) -0.0008(5) C20 0.0187(6) 0.0183(6) 0.0177(6) 0.0024(5) 0.0041(5) -0.0010(5) C21 0.0171(6) 0.0214(6) 0.0160(5) 0.0025(5) 0.0023(4) -0.0020(5) C22 0.0222(6) 0.0237(6) 0.0163(6) 0.0047(5) 0.0020(5) -0.0005(5) C23 0.0237(7) 0.0210(6) 0.0181(6) 0.0037(5) 0.0003(5) 0.0042(5) C24 0.0186(6) 0.0184(6) 0.0171(6) 0.0005(5) 0.0022(5) 0.0034(5) C25 0.0159(5) 0.0130(5) 0.0143(5) -0.0007(4) 0.0016(4) -0.0011(4) C26 0.0149(5) 0.0150(5) 0.0140(5) -0.0016(4) 0.0008(4) 0.0006(4) C27 0.0248(7) 0.0149(5) 0.0192(6) -0.0005(5) 0.0037(5) 0.0016(5) C28 0.0272(7) 0.0177(6) 0.0209(6) -0.0049(5) 0.0031(5) 0.0045(5) C29 0.0218(6) 0.0240(6) 0.0193(6) -0.0050(5) 0.0059(5) 0.0031(5) C30 0.0185(6) 0.0210(6) 0.0167(5) -0.0019(5) 0.0050(5) 0.0003(5) C31 0.0219(6) 0.0210(6) 0.0196(6) 0.0000(5) 0.0086(5) 0.0011(5) C32 0.0316(8) 0.0243(7) 0.0216(6) -0.0039(5) 0.0123(6) 0.0010(6) C33 0.0339(8) 0.0200(6) 0.0187(6) -0.0047(5) 0.0063(5) -0.0013(5) C34 0.0238(6) 0.0180(6) 0.0187(6) -0.0027(5) 0.0044(5) -0.0028(5) C35 0.0185(6) 0.0151(5) 0.0133(5) 0.0007(4) 0.0031(4) 0.0002(4) C36 0.0165(6) 0.0128(5) 0.0154(5) 0.0006(4) 0.0017(4) -0.0016(4) C37 0.0210(6) 0.0218(6) 0.0153(6) 0.0017(5) -0.0005(5) -0.0026(5) C38 0.0199(6) 0.0219(6) 0.0217(6) 0.0035(5) -0.0042(5) -0.0040(5) C39 0.0145(6) 0.0219(6) 0.0277(7) 0.0037(5) -0.0001(5) -0.0012(5) C40 0.0149(6) 0.0181(6) 0.0226(6) 0.0016(5) 0.0037(5) -0.0012(4) O1 0.0288(6) 0.0211(5) 0.0291(5) 0.0000(4) 0.0016(4) -0.0022(4) C41 0.0293(8) 0.0506(11) 0.0280(8) 0.0008(7) 0.0033(6) -0.0082(7) C42 0.0266(7) 0.0270(7) 0.0287(7) 0.0016(6) 0.0080(6) 0.0029(6) C43 0.0191(6) 0.0256(7) 0.0278(7) -0.0023(6) 0.0059(5) -0.0027(5) C44 0.0311(9) 0.0434(10) 0.0337(9) 0.0077(7) 0.0005(7) -0.0103(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cr1 N12 2.0776(13) . ? Cr1 N9 2.1008(13) . ? Cr1 Cr2 2.1015(9) . ? Cr1 N3 2.1051(13) . ? Cr1 N6 2.1096(13) . ? Cr1 N16 2.2507(14) . ? Cr1A N7 2.0806(17) . ? Cr1A N10 2.1059(17) . ? Cr1A N4 2.1071(17) . ? Cr1A N1 2.1313(17) . ? Cr1A Cr2A 2.1592(15) . ? Cr1A N13 2.2784(18) . ? Cr2 N5 2.0248(12) . ? Cr2 N8 2.0318(11) . ? Cr2 N2 2.0339(11) . ? Cr2 N11 2.0533(12) . ? Cr2 Cr3 2.5534(9) . ? Cr2A N2 2.0240(13) . ? Cr2A N11 2.0243(13) . ? Cr2A N8 2.0402(13) . ? Cr2A N5 2.0551(13) . ? Cr2A Cr3A 2.5157(14) . ? Cr3 N10 2.1087(13) . ? Cr3 N1 2.1158(13) . ? Cr3 N7 2.1180(13) . ? Cr3 N4 2.1279(13) . ? Cr3 N13 2.1366(15) . ? Cr3A N16 2.0905(17) . ? Cr3A N9 2.0965(15) . ? Cr3A N12 2.1029(15) . ? Cr3A N6 2.1076(15) . ? Cr3A N3 2.1334(15) . ? N1 C1 1.3535(17) . ? N1 C5 1.3629(16) . ? N2 C6 1.3689(16) . ? N2 C5 1.3710(16) . ? N3 C10 1.3551(16) . ? N3 C6 1.3628(17) . ? N4 C11 1.3564(16) . ? N4 C15 1.3616(17) . ? N5 C16 1.3691(16) . ? N5 C15 1.3707(16) . ? N6 C20 1.3518(16) . ? N6 C16 1.3638(16) . ? N7 C21 1.3561(16) . ? N7 C25 1.3637(17) . ? N8 C25 1.3702(16) . ? N8 C26 1.3720(16) . ? N9 C30 1.3562(17) . ? N9 C26 1.3604(16) . ? N10 C31 1.3555(17) . ? N10 C35 1.3656(17) . ? N11 C36 1.3704(17) . ? N11 C35 1.3762(16) . ? N12 C40 1.3516(17) . ? N12 C36 1.3646(17) . ? N13 N14 1.1825(17) . ? N14 N15 1.1609(18) . ? N16 N17 1.1806(18) . ? N17 N18 1.1695(18) . ? C1 C2 1.3765(19) . ? C1 H1 0.9500 . ? C2 C3 1.394(2) . ? C2 H2 0.9500 . ? C3 C4 1.3778(19) . ? C3 H3 0.9500 . ? C4 C5 1.4106(17) . ? C4 H4 0.9500 . ? C6 C7 1.4142(18) . ? C7 C8 1.379(2) . ? C7 H7 0.9500 . ? C8 C9 1.394(2) . ? C8 H8 0.9500 . ? C9 C10 1.373(2) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C12 1.374(2) . ? C11 H11 0.9500 . ? C12 C13 1.401(2) . ? C12 H12 0.9500 . ? C13 C14 1.3735(19) . ? C13 H13 0.9500 . ? C14 C15 1.4151(18) . ? C14 H14 0.9500 . ? C16 C17 1.4124(18) . ? C17 C18 1.3753(19) . ? C17 H17 0.9500 . ? C18 C19 1.391(2) . ? C18 H18 0.9500 . ? C19 C20 1.3776(19) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C22 1.3755(19) . ? C21 H21 0.9500 . ? C22 C23 1.395(2) . ? C22 H22 0.9500 . ? C23 C24 1.3771(19) . ? C23 H23 0.9500 . ? C24 C25 1.4127(18) . ? C24 H24 0.9500 . ? C26 C27 1.4140(18) . ? C27 C28 1.375(2) . ? C27 H27 0.9500 . ? C28 C29 1.396(2) . ? C28 H28 0.9500 . ? C29 C30 1.3771(19) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.376(2) . ? C31 H31 0.9500 . ? C32 C33 1.389(2) . ? C32 H32 0.9500 . ? C33 C34 1.378(2) . ? C33 H33 0.9500 . ? C34 C35 1.4108(18) . ? C34 H34 0.9500 . ? C36 C37 1.4180(18) . ? C37 C38 1.374(2) . ? C37 H37 0.9500 . ? C38 C39 1.394(2) . ? C38 H38 0.9500 . ? C39 C40 1.3754(19) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? O1 C43 1.4154(18) . ? O1 C42 1.4251(19) . ? C41 C42 1.502(2) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.500(2) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? 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 N12 Cr1 N9 86.83(5) . . ? N12 Cr1 Cr2 87.96(4) . . ? N9 Cr1 Cr2 88.20(4) . . ? N12 Cr1 N3 90.01(5) . . ? N9 Cr1 N3 175.07(6) . . ? Cr2 Cr1 N3 87.90(4) . . ? N12 Cr1 N6 175.54(6) . . ? N9 Cr1 N6 91.23(5) . . ? Cr2 Cr1 N6 87.96(4) . . ? N3 Cr1 N6 91.65(5) . . ? N12 Cr1 N16 90.44(5) . . ? N9 Cr1 N16 90.90(5) . . ? Cr2 Cr1 N16 178.21(5) . . ? N3 Cr1 N16 92.91(5) . . ? N6 Cr1 N16 93.61(5) . . ? N7 Cr1A N10 87.95(6) . . ? N7 Cr1A N4 89.83(6) . . ? N10 Cr1A N4 174.42(8) . . ? N7 Cr1A N1 174.72(8) . . ? N10 Cr1A N1 90.50(6) . . ? N4 Cr1A N1 91.26(7) . . ? N7 Cr1A Cr2A 87.59(6) . . ? N10 Cr1A Cr2A 86.65(6) . . ? N4 Cr1A Cr2A 88.14(6) . . ? N1 Cr1A Cr2A 87.28(6) . . ? N7 Cr1A N13 95.75(7) . . ? N10 Cr1A N13 95.54(7) . . ? N4 Cr1A N13 89.78(7) . . ? N1 Cr1A N13 89.42(6) . . ? Cr2A Cr1A N13 176.06(8) . . ? N5 Cr2 N8 89.57(5) . . ? N5 Cr2 N2 90.36(5) . . ? N8 Cr2 N2 172.44(5) . . ? N5 Cr2 N11 173.15(5) . . ? N8 Cr2 N11 89.91(5) . . ? N2 Cr2 N11 89.26(5) . . ? N5 Cr2 Cr1 93.83(4) . . ? N8 Cr2 Cr1 94.23(4) . . ? N2 Cr2 Cr1 93.32(4) . . ? N11 Cr2 Cr1 93.02(4) . . ? N5 Cr2 Cr3 86.20(4) . . ? N8 Cr2 Cr3 86.49(4) . . ? N2 Cr2 Cr3 85.97(4) . . ? N11 Cr2 Cr3 86.96(4) . . ? Cr1 Cr2 Cr3 179.28(4) . . ? N2 Cr2A N11 90.36(5) . . ? N2 Cr2A N8 173.14(6) . . ? N11 Cr2A N8 90.49(5) . . ? N2 Cr2A N5 89.79(5) . . ? N11 Cr2A N5 172.58(6) . . ? N8 Cr2A N5 88.50(5) . . ? N2 Cr2A Cr1A 94.03(6) . . ? N11 Cr2A Cr1A 94.88(6) . . ? N8 Cr2A Cr1A 92.68(5) . . ? N5 Cr2A Cr1A 92.51(5) . . ? N2 Cr2A Cr3A 86.63(5) . . ? N11 Cr2A Cr3A 87.04(5) . . ? N8 Cr2A Cr3A 86.61(5) . . ? N5 Cr2A Cr3A 85.56(5) . . ? Cr1A Cr2A Cr3A 177.96(6) . . ? N10 Cr3 N1 90.85(5) . . ? N10 Cr3 N7 86.90(5) . . ? N1 Cr3 N7 167.21(6) . . ? N10 Cr3 N4 166.70(6) . . ? N1 Cr3 N4 91.12(5) . . ? N7 Cr3 N4 88.28(5) . . ? N10 Cr3 N13 99.84(6) . . ? N1 Cr3 N13 93.77(5) . . ? N7 Cr3 N13 99.02(6) . . ? N4 Cr3 N13 93.16(6) . . ? N10 Cr3 Cr2 83.86(4) . . ? N1 Cr3 Cr2 84.02(4) . . ? N7 Cr3 Cr2 83.22(4) . . ? N4 Cr3 Cr2 83.26(4) . . ? N13 Cr3 Cr2 175.74(5) . . ? N16 Cr3A N9 95.65(6) . . ? N16 Cr3A N12 94.32(6) . . ? N9 Cr3A N12 86.30(6) . . ? N16 Cr3A N6 98.50(6) . . ? N9 Cr3A N6 91.40(6) . . ? N12 Cr3A N6 167.14(7) . . ? N16 Cr3A N3 96.81(6) . . ? N9 Cr3A N3 166.85(7) . . ? N12 Cr3A N3 88.57(6) . . ? N6 Cr3A N3 90.92(6) . . ? N16 Cr3A Cr2A 177.01(7) . . ? N9 Cr3A Cr2A 84.63(5) . . ? N12 Cr3A Cr2A 82.73(5) . . ? N6 Cr3A Cr2A 84.46(5) . . ? N3 Cr3A Cr2A 82.71(5) . . ? C1 N1 C5 118.77(11) . . ? C1 N1 Cr3 118.21(9) . . ? C5 N1 Cr3 122.99(9) . . ? C1 N1 Cr1A 121.74(9) . . ? C5 N1 Cr1A 119.38(9) . . ? C6 N2 C5 122.72(11) . . ? C6 N2 Cr2A 120.92(9) . . ? C5 N2 Cr2A 116.17(8) . . ? C6 N2 Cr2 115.44(8) . . ? C5 N2 Cr2 121.84(8) . . ? C10 N3 C6 118.84(11) . . ? C10 N3 Cr1 122.01(9) . . ? C6 N3 Cr1 118.95(8) . . ? C10 N3 Cr3A 118.32(9) . . ? C6 N3 Cr3A 122.79(9) . . ? C11 N4 C15 118.80(11) . . ? C11 N4 Cr1A 121.28(10) . . ? C15 N4 Cr1A 119.62(9) . . ? C11 N4 Cr3 118.08(9) . . ? C15 N4 Cr3 122.99(9) . . ? C16 N5 C15 122.74(11) . . ? C16 N5 Cr2 115.81(8) . . ? C15 N5 Cr2 121.38(9) . . ? C16 N5 Cr2A 121.71(9) . . ? C15 N5 Cr2A 115.54(9) . . ? C20 N6 C16 118.71(11) . . ? C20 N6 Cr3A 118.55(9) . . ? C16 N6 Cr3A 122.73(9) . . ? C20 N6 Cr1 122.39(9) . . ? C16 N6 Cr1 118.80(9) . . ? C21 N7 C25 119.15(11) . . ? C21 N7 Cr1A 120.66(10) . . ? C25 N7 Cr1A 120.08(9) . . ? C21 N7 Cr3 117.05(9) . . ? C25 N7 Cr3 123.75(9) . . ? C25 N8 C26 122.95(11) . . ? C25 N8 Cr2 121.37(9) . . ? C26 N8 Cr2 115.50(8) . . ? C25 N8 Cr2A 114.86(9) . . ? C26 N8 Cr2A 122.17(9) . . ? C30 N9 C26 119.11(11) . . ? C30 N9 Cr3A 117.27(9) . . ? C26 N9 Cr3A 123.55(9) . . ? C30 N9 Cr1 121.59(9) . . ? C26 N9 Cr1 119.28(9) . . ? C31 N10 C35 118.81(11) . . ? C31 N10 Cr1A 120.50(10) . . ? C35 N10 Cr1A 120.67(9) . . ? C31 N10 Cr3 116.60(9) . . ? C35 N10 Cr3 124.55(9) . . ? C36 N11 C35 123.34(11) . . ? C36 N11 Cr2A 121.12(9) . . ? C35 N11 Cr2A 115.28(9) . . ? C36 N11 Cr2 114.90(8) . . ? C35 N11 Cr2 121.72(9) . . ? C40 N12 C36 119.78(11) . . ? C40 N12 Cr1 120.38(9) . . ? C36 N12 Cr1 119.72(9) . . ? C40 N12 Cr3A 116.31(9) . . ? C36 N12 Cr3A 123.86(9) . . ? N14 N13 Cr3 138.27(11) . . ? N14 N13 Cr1A 138.02(11) . . ? N15 N14 N13 179.93(18) . . ? N17 N16 Cr3A 131.91(11) . . ? N17 N16 Cr1 131.90(11) . . ? N18 N17 N16 179.66(16) . . ? N1 C1 C2 123.48(13) . . ? N1 C1 H1 118.3 . . ? C2 C1 H1 118.3 . . ? C1 C2 C3 118.11(12) . . ? C1 C2 H2 120.9 . . ? C3 C2 H2 120.9 . . ? C4 C3 C2 119.58(12) . . ? C4 C3 H3 120.2 . . ? C2 C3 H3 120.2 . . ? C3 C4 C5 119.89(12) . . ? C3 C4 H4 120.1 . . ? C5 C4 H4 120.1 . . ? N1 C5 N2 115.47(11) . . ? N1 C5 C4 120.15(12) . . ? N2 C5 C4 124.23(12) . . ? N3 C6 N2 114.42(11) . . ? N3 C6 C7 120.02(12) . . ? N2 C6 C7 125.31(12) . . ? C8 C7 C6 119.83(13) . . ? C8 C7 H7 120.1 . . ? C6 C7 H7 120.1 . . ? C7 C8 C9 119.54(13) . . ? C7 C8 H8 120.2 . . ? C9 C8 H8 120.2 . . ? C10 C9 C8 118.27(13) . . ? C10 C9 H9 120.9 . . ? C8 C9 H9 120.9 . . ? N3 C10 C9 123.45(13) . . ? N3 C10 H10 118.3 . . ? C9 C10 H10 118.3 . . ? N4 C11 C12 123.66(13) . . ? N4 C11 H11 118.2 . . ? C12 C11 H11 118.2 . . ? C11 C12 C13 117.97(13) . . ? C11 C12 H12 121.0 . . ? C13 C12 H12 121.0 . . ? C14 C13 C12 119.41(13) . . ? C14 C13 H13 120.3 . . ? C12 C13 H13 120.3 . . ? C13 C14 C15 120.27(13) . . ? C13 C14 H14 119.9 . . ? C15 C14 H14 119.9 . . ? N4 C15 N5 115.22(11) . . ? N4 C15 C14 119.86(12) . . ? N5 C15 C14 124.74(12) . . ? N6 C16 N5 114.68(11) . . ? N6 C16 C17 119.90(12) . . ? N5 C16 C17 125.21(12) . . ? C18 C17 C16 119.96(13) . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? C17 C18 C19 119.83(13) . . ? C17 C18 H18 120.1 . . ? C19 C18 H18 120.1 . . ? C20 C19 C18 117.79(13) . . ? C20 C19 H19 121.1 . . ? C18 C19 H19 121.1 . . ? N6 C20 C19 123.76(13) . . ? N6 C20 H20 118.1 . . ? C19 C20 H20 118.1 . . ? N7 C21 C22 123.54(13) . . ? N7 C21 H21 118.2 . . ? C22 C21 H21 118.2 . . ? C21 C22 C23 117.65(13) . . ? C21 C22 H22 121.2 . . ? C23 C22 H22 121.2 . . ? C24 C23 C22 119.96(13) . . ? C24 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? C23 C24 C25 120.05(13) . . ? C23 C24 H24 120.0 . . ? C25 C24 H24 120.0 . . ? N7 C25 N8 115.08(11) . . ? N7 C25 C24 119.52(11) . . ? N8 C25 C24 125.20(12) . . ? N9 C26 N8 115.11(11) . . ? N9 C26 C27 119.74(12) . . ? N8 C26 C27 125.03(12) . . ? C28 C27 C26 119.93(13) . . ? C28 C27 H27 120.0 . . ? C26 C27 H27 120.0 . . ? C27 C28 C29 119.95(13) . . ? C27 C28 H28 120.0 . . ? C29 C28 H28 120.0 . . ? C30 C29 C28 117.67(13) . . ? C30 C29 H29 121.2 . . ? C28 C29 H29 121.2 . . ? N9 C30 C29 123.47(13) . . ? N9 C30 H30 118.3 . . ? C29 C30 H30 118.3 . . ? N10 C31 C32 123.45(13) . . ? N10 C31 H31 118.3 . . ? C32 C31 H31 118.3 . . ? C31 C32 C33 117.97(13) . . ? C31 C32 H32 121.0 . . ? C33 C32 H32 121.0 . . ? C34 C33 C32 119.96(13) . . ? C34 C33 H33 120.0 . . ? C32 C33 H33 120.0 . . ? C33 C34 C35 119.74(13) . . ? C33 C34 H34 120.1 . . ? C35 C34 H34 120.1 . . ? N10 C35 N11 115.38(11) . . ? N10 C35 C34 119.88(12) . . ? N11 C35 C34 124.66(12) . . ? N12 C36 N11 114.29(11) . . ? N12 C36 C37 118.80(12) . . ? N11 C36 C37 126.70(12) . . ? C38 C37 C36 120.03(13) . . ? C38 C37 H37 120.0 . . ? C36 C37 H37 120.0 . . ? C37 C38 C39 120.31(13) . . ? C37 C38 H38 119.8 . . ? C39 C38 H38 119.8 . . ? C40 C39 C38 117.47(13) . . ? C40 C39 H39 121.3 . . ? C38 C39 H39 121.3 . . ? N12 C40 C39 123.38(13) . . ? N12 C40 H40 118.3 . . ? C39 C40 H40 118.3 . . ? C43 O1 C42 112.95(12) . . ? C42 C41 H41A 109.5 . . ? C42 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C42 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? O1 C42 C41 108.96(14) . . ? O1 C42 H42A 109.9 . . ? C41 C42 H42A 109.9 . . ? O1 C42 H42B 109.9 . . ? C41 C42 H42B 109.9 . . ? H42A C42 H42B 108.3 . . ? O1 C43 C44 109.69(13) . . ? O1 C43 H43A 109.7 . . ? C44 C43 H43A 109.7 . . ? O1 C43 H43B 109.7 . . ? C44 C43 H43B 109.7 . . ? H43A C43 H43B 108.2 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? 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 N12 Cr1 Cr2 N5 -156.31(5) . . . . ? N9 Cr1 Cr2 N5 -69.42(5) . . . . ? N3 Cr1 Cr2 N5 113.60(5) . . . . ? N6 Cr1 Cr2 N5 21.87(5) . . . . ? N12 Cr1 Cr2 N8 -66.46(5) . . . . ? N9 Cr1 Cr2 N8 20.43(5) . . . . ? N3 Cr1 Cr2 N8 -156.55(5) . . . . ? N6 Cr1 Cr2 N8 111.73(5) . . . . ? N12 Cr1 Cr2 N2 113.10(5) . . . . ? N9 Cr1 Cr2 N2 -160.00(5) . . . . ? N3 Cr1 Cr2 N2 23.02(5) . . . . ? N6 Cr1 Cr2 N2 -68.71(5) . . . . ? N12 Cr1 Cr2 N11 23.67(5) . . . . ? N9 Cr1 Cr2 N11 110.56(5) . . . . ? N3 Cr1 Cr2 N11 -66.42(5) . . . . ? N6 Cr1 Cr2 N11 -158.14(5) . . . . ? N7 Cr1A Cr2A N2 -159.31(6) . . . . ? N10 Cr1A Cr2A N2 -71.23(6) . . . . ? N4 Cr1A Cr2A N2 110.78(6) . . . . ? N1 Cr1A Cr2A N2 19.43(6) . . . . ? N7 Cr1A Cr2A N11 -68.61(6) . . . . ? N10 Cr1A Cr2A N11 19.48(6) . . . . ? N4 Cr1A Cr2A N11 -158.52(6) . . . . ? N1 Cr1A Cr2A N11 110.13(6) . . . . ? N7 Cr1A Cr2A N8 22.11(6) . . . . ? N10 Cr1A Cr2A N8 110.20(6) . . . . ? N4 Cr1A Cr2A N8 -67.80(6) . . . . ? N1 Cr1A Cr2A N8 -159.15(6) . . . . ? N7 Cr1A Cr2A N5 110.73(6) . . . . ? N10 Cr1A Cr2A N5 -161.19(6) . . . . ? N4 Cr1A Cr2A N5 20.82(6) . . . . ? N1 Cr1A Cr2A N5 -70.53(6) . . . . ? N5 Cr2 Cr3 N10 -161.60(5) . . . . ? N8 Cr2 Cr3 N10 108.60(5) . . . . ? N2 Cr2 Cr3 N10 -70.96(5) . . . . ? N11 Cr2 Cr3 N10 18.51(5) . . . . ? N5 Cr2 Cr3 N1 -70.09(5) . . . . ? N8 Cr2 Cr3 N1 -159.90(5) . . . . ? N2 Cr2 Cr3 N1 20.54(5) . . . . ? N11 Cr2 Cr3 N1 110.01(5) . . . . ? N5 Cr2 Cr3 N7 110.81(5) . . . . ? N8 Cr2 Cr3 N7 21.00(5) . . . . ? N2 Cr2 Cr3 N7 -158.56(5) . . . . ? N11 Cr2 Cr3 N7 -69.09(5) . . . . ? N5 Cr2 Cr3 N4 21.75(5) . . . . ? N8 Cr2 Cr3 N4 -68.06(5) . . . . ? N2 Cr2 Cr3 N4 112.38(5) . . . . ? N11 Cr2 Cr3 N4 -158.15(5) . . . . ? N11 Cr2A Cr3A N9 109.98(6) . . . . ? N8 Cr2A Cr3A N9 19.31(5) . . . . ? N5 Cr2A Cr3A N9 -69.44(5) . . . . ? N2 Cr2A Cr3A N12 113.57(5) . . . . ? N11 Cr2A Cr3A N12 23.04(5) . . . . ? N8 Cr2A Cr3A N12 -67.62(5) . . . . ? N5 Cr2A Cr3A N12 -156.38(5) . . . . ? N2 Cr2A Cr3A N6 -67.55(5) . . . . ? N11 Cr2A Cr3A N6 -158.08(5) . . . . ? N8 Cr2A Cr3A N6 111.25(5) . . . . ? N5 Cr2A Cr3A N6 22.49(5) . . . . ? N2 Cr2A Cr3A N3 24.09(5) . . . . ? N11 Cr2A Cr3A N3 -66.44(5) . . . . ? N8 Cr2A Cr3A N3 -157.10(5) . . . . ? N5 Cr2A Cr3A N3 114.14(5) . . . . ? N10 Cr3 N1 C1 -116.71(10) . . . . ? N7 Cr3 N1 C1 163.6(2) . . . . ? N4 Cr3 N1 C1 76.45(10) . . . . ? N13 Cr3 N1 C1 -16.79(11) . . . . ? Cr2 Cr3 N1 C1 159.55(10) . . . . ? N10 Cr3 N1 C5 65.51(10) . . . . ? N7 Cr3 N1 C5 -14.2(3) . . . . ? N4 Cr3 N1 C5 -101.33(10) . . . . ? N13 Cr3 N1 C5 165.43(10) . . . . ? Cr2 Cr3 N1 C5 -18.22(10) . . . . ? N10 Cr3 N1 Cr1A 87.0(8) . . . . ? N7 Cr3 N1 Cr1A 7.3(7) . . . . ? N4 Cr3 N1 Cr1A -79.9(8) . . . . ? N13 Cr3 N1 Cr1A -173.1(8) . . . . ? Cr2 Cr3 N1 Cr1A 3.3(8) . . . . ? N10 Cr1A N1 C1 -113.68(11) . . . . ? N4 Cr1A N1 C1 71.61(11) . . . . ? Cr2A Cr1A N1 C1 159.69(10) . . . . ? N13 Cr1A N1 C1 -18.15(12) . . . . ? N10 Cr1A N1 C5 70.30(10) . . . . ? N4 Cr1A N1 C5 -104.41(10) . . . . ? Cr2A Cr1A N1 C5 -16.33(10) . . . . ? N13 Cr1A N1 C5 165.83(10) . . . . ? N10 Cr1A N1 Cr3 -89.1(8) . . . . ? N4 Cr1A N1 Cr3 96.2(8) . . . . ? Cr2A Cr1A N1 Cr3 -175.7(8) . . . . ? N13 Cr1A N1 Cr3 6.5(8) . . . . ? N11 Cr2A N2 C6 51.20(10) . . . . ? N5 Cr2A N2 C6 -121.39(10) . . . . ? Cr1A Cr2A N2 C6 146.11(10) . . . . ? Cr3A Cr2A N2 C6 -35.82(10) . . . . ? N11 Cr2A N2 C5 -123.97(9) . . . . ? N5 Cr2A N2 C5 63.45(10) . . . . ? Cr1A Cr2A N2 C5 -29.05(10) . . . . ? Cr3A Cr2A N2 C5 149.02(9) . . . . ? N11 Cr2A N2 Cr2 93.0(3) . . . . ? N5 Cr2A N2 Cr2 -79.6(3) . . . . ? Cr1A Cr2A N2 Cr2 -172.1(3) . . . . ? Cr3A Cr2A N2 Cr2 5.9(2) . . . . ? N5 Cr2 N2 C6 -126.02(9) . . . . ? N11 Cr2 N2 C6 60.82(9) . . . . ? Cr1 Cr2 N2 C6 -32.16(9) . . . . ? Cr3 Cr2 N2 C6 147.82(9) . . . . ? N5 Cr2 N2 C5 53.84(10) . . . . ? N11 Cr2 N2 C5 -119.33(10) . . . . ? Cr1 Cr2 N2 C5 147.69(9) . . . . ? Cr3 Cr2 N2 C5 -32.33(10) . . . . ? N5 Cr2 N2 Cr2A 93.2(3) . . . . ? N11 Cr2 N2 Cr2A -79.9(3) . . . . ? Cr1 Cr2 N2 Cr2A -172.9(3) . . . . ? Cr3 Cr2 N2 Cr2A 7.1(2) . . . . ? N12 Cr1 N3 C10 64.99(11) . . . . ? Cr2 Cr1 N3 C10 152.94(10) . . . . ? N6 Cr1 N3 C10 -119.16(10) . . . . ? N16 Cr1 N3 C10 -25.46(11) . . . . ? N12 Cr1 N3 C6 -109.68(10) . . . . ? Cr2 Cr1 N3 C6 -21.73(9) . . . . ? N6 Cr1 N3 C6 66.17(10) . . . . ? N16 Cr1 N3 C6 159.87(10) . . . . ? N12 Cr1 N3 Cr3A 96.9(6) . . . . ? Cr2 Cr1 N3 Cr3A -175.2(7) . . . . ? N6 Cr1 N3 Cr3A -87.3(6) . . . . ? N16 Cr1 N3 Cr3A 6.4(6) . . . . ? N16 Cr3A N3 C10 -23.63(11) . . . . ? N9 Cr3A N3 C10 137.5(3) . . . . ? N12 Cr3A N3 C10 70.56(10) . . . . ? N6 Cr3A N3 C10 -122.29(10) . . . . ? Cr2A Cr3A N3 C10 153.41(10) . . . . ? N16 Cr3A N3 C6 159.23(10) . . . . ? N9 Cr3A N3 C6 -39.6(4) . . . . ? N12 Cr3A N3 C6 -106.59(10) . . . . ? N6 Cr3A N3 C6 60.56(11) . . . . ? Cr2A Cr3A N3 C6 -23.74(10) . . . . ? N16 Cr3A N3 Cr1 -173.0(7) . . . . ? N9 Cr3A N3 Cr1 -11.9(4) . . . . ? N12 Cr3A N3 Cr1 -78.9(6) . . . . ? N6 Cr3A N3 Cr1 88.3(6) . . . . ? Cr2A Cr3A N3 Cr1 4.0(6) . . . . ? N7 Cr1A N4 C11 68.45(11) . . . . ? N1 Cr1A N4 C11 -116.72(11) . . . . ? Cr2A Cr1A N4 C11 156.04(10) . . . . ? N13 Cr1A N4 C11 -27.30(12) . . . . ? N7 Cr1A N4 C15 -105.14(10) . . . . ? N1 Cr1A N4 C15 69.69(11) . . . . ? Cr2A Cr1A N4 C15 -17.55(11) . . . . ? N13 Cr1A N4 C15 159.11(10) . . . . ? N7 Cr1A N4 Cr3 103.2(8) . . . . ? N1 Cr1A N4 Cr3 -82.0(8) . . . . ? Cr2A Cr1A N4 Cr3 -169.2(8) . . . . ? N13 Cr1A N4 Cr3 7.4(8) . . . . ? N10 Cr3 N4 C11 142.2(2) . . . . ? N1 Cr3 N4 C11 -119.40(10) . . . . ? N7 Cr3 N4 C11 73.38(10) . . . . ? N13 Cr3 N4 C11 -25.56(11) . . . . ? Cr2 Cr3 N4 C11 156.76(10) . . . . ? N10 Cr3 N4 C15 -33.8(3) . . . . ? N1 Cr3 N4 C15 64.65(11) . . . . ? N7 Cr3 N4 C15 -102.58(10) . . . . ? N13 Cr3 N4 C15 158.48(10) . . . . ? Cr2 Cr3 N4 C15 -19.20(10) . . . . ? N10 Cr3 N4 Cr1A -4.3(7) . . . . ? N1 Cr3 N4 Cr1A 94.1(8) . . . . ? N7 Cr3 N4 Cr1A -73.1(8) . . . . ? N13 Cr3 N4 Cr1A -172.1(8) . . . . ? Cr2 Cr3 N4 Cr1A 10.3(8) . . . . ? N8 Cr2 N5 C16 -124.64(9) . . . . ? N2 Cr2 N5 C16 62.92(9) . . . . ? Cr1 Cr2 N5 C16 -30.43(9) . . . . ? Cr3 Cr2 N5 C16 148.85(9) . . . . ? N8 Cr2 N5 C15 52.17(10) . . . . ? N2 Cr2 N5 C15 -120.27(10) . . . . ? Cr1 Cr2 N5 C15 146.38(10) . . . . ? Cr3 Cr2 N5 C15 -34.34(10) . . . . ? N8 Cr2 N5 Cr2A 88.3(3) . . . . ? N2 Cr2 N5 Cr2A -84.2(3) . . . . ? Cr1 Cr2 N5 Cr2A -177.5(3) . . . . ? Cr3 Cr2 N5 Cr2A 1.8(2) . . . . ? N2 Cr2A N5 C16 53.55(11) . . . . ? N8 Cr2A N5 C16 -119.80(10) . . . . ? Cr1A Cr2A N5 C16 147.58(10) . . . . ? Cr3A Cr2A N5 C16 -33.08(10) . . . . ? N2 Cr2A N5 C15 -125.23(10) . . . . ? N8 Cr2A N5 C15 61.42(10) . . . . ? Cr1A Cr2A N5 C15 -31.20(10) . . . . ? Cr3A Cr2A N5 C15 148.13(9) . . . . ? N2 Cr2A N5 Cr2 88.7(3) . . . . ? N8 Cr2A N5 Cr2 -84.7(3) . . . . ? Cr1A Cr2A N5 Cr2 -177.3(3) . . . . ? Cr3A Cr2A N5 Cr2 2.0(2) . . . . ? N16 Cr3A N6 C20 -23.48(12) . . . . ? N9 Cr3A N6 C20 -119.40(10) . . . . ? N12 Cr3A N6 C20 161.2(3) . . . . ? N3 Cr3A N6 C20 73.55(11) . . . . ? Cr2A Cr3A N6 C20 156.13(10) . . . . ? N16 Cr3A N6 C16 157.72(10) . . . . ? N9 Cr3A N6 C16 61.80(11) . . . . ? N12 Cr3A N6 C16 -17.6(4) . . . . ? N3 Cr3A N6 C16 -105.25(10) . . . . ? Cr2A Cr3A N6 C16 -22.67(10) . . . . ? N16 Cr3A N6 Cr1 -174.8(6) . . . . ? N9 Cr3A N6 Cr1 89.3(6) . . . . ? N12 Cr3A N6 Cr1 9.8(4) . . . . ? N3 Cr3A N6 Cr1 -77.8(6) . . . . ? Cr2A Cr3A N6 Cr1 4.8(6) . . . . ? N9 Cr1 N6 C20 -116.14(11) . . . . ? Cr2 Cr1 N6 C20 155.70(10) . . . . ? N3 Cr1 N6 C20 67.86(11) . . . . ? N16 Cr1 N6 C20 -25.16(11) . . . . ? N9 Cr1 N6 C16 67.51(10) . . . . ? Cr2 Cr1 N6 C16 -20.64(9) . . . . ? N3 Cr1 N6 C16 -108.48(10) . . . . ? N16 Cr1 N6 C16 158.49(10) . . . . ? N9 Cr1 N6 Cr3A -86.2(6) . . . . ? Cr2 Cr1 N6 Cr3A -174.4(6) . . . . ? N3 Cr1 N6 Cr3A 97.8(6) . . . . ? N16 Cr1 N6 Cr3A 4.8(6) . . . . ? N10 Cr1A N7 C21 70.03(11) . . . . ? N4 Cr1A N7 C21 -115.09(11) . . . . ? Cr2A Cr1A N7 C21 156.76(10) . . . . ? N13 Cr1A N7 C21 -25.33(12) . . . . ? N10 Cr1A N7 C25 -106.14(10) . . . . ? N4 Cr1A N7 C25 68.75(11) . . . . ? Cr2A Cr1A N7 C25 -19.40(11) . . . . ? N13 Cr1A N7 C25 158.50(10) . . . . ? N10 Cr1A N7 Cr3 88.6(8) . . . . ? N4 Cr1A N7 Cr3 -96.5(8) . . . . ? Cr2A Cr1A N7 Cr3 175.4(9) . . . . ? N13 Cr1A N7 Cr3 -6.7(8) . . . . ? N10 Cr3 N7 C21 74.30(10) . . . . ? N1 Cr3 N7 C21 154.4(2) . . . . ? N4 Cr3 N7 C21 -118.10(10) . . . . ? N13 Cr3 N7 C21 -25.18(11) . . . . ? Cr2 Cr3 N7 C21 158.48(10) . . . . ? N10 Cr3 N7 C25 -103.13(10) . . . . ? N1 Cr3 N7 C25 -23.0(3) . . . . ? N4 Cr3 N7 C25 64.46(10) . . . . ? N13 Cr3 N7 C25 157.39(10) . . . . ? Cr2 Cr3 N7 C25 -18.96(10) . . . . ? N10 Cr3 N7 Cr1A -87.7(8) . . . . ? N1 Cr3 N7 Cr1A -7.6(7) . . . . ? N4 Cr3 N7 Cr1A 79.9(8) . . . . ? N13 Cr3 N7 Cr1A 172.8(9) . . . . ? Cr2 Cr3 N7 Cr1A -3.6(8) . . . . ? N5 Cr2 N8 C25 -119.05(10) . . . . ? N11 Cr2 N8 C25 54.13(10) . . . . ? Cr1 Cr2 N8 C25 147.15(10) . . . . ? Cr3 Cr2 N8 C25 -32.83(10) . . . . ? N5 Cr2 N8 C26 65.73(9) . . . . ? N11 Cr2 N8 C26 -121.10(9) . . . . ? Cr1 Cr2 N8 C26 -28.08(9) . . . . ? Cr3 Cr2 N8 C26 151.94(9) . . . . ? N5 Cr2 N8 Cr2A -93.3(3) . . . . ? N11 Cr2 N8 Cr2A 79.9(3) . . . . ? Cr1 Cr2 N8 Cr2A 172.9(3) . . . . ? Cr3 Cr2 N8 Cr2A -7.1(2) . . . . ? N11 Cr2A N8 C25 62.91(10) . . . . ? N5 Cr2A N8 C25 -124.44(9) . . . . ? Cr1A Cr2A N8 C25 -32.00(10) . . . . ? Cr3A Cr2A N8 C25 149.92(9) . . . . ? N11 Cr2A N8 C26 -115.40(10) . . . . ? N5 Cr2A N8 C26 57.25(10) . . . . ? Cr1A Cr2A N8 C26 149.69(10) . . . . ? Cr3A Cr2A N8 C26 -28.39(10) . . . . ? N11 Cr2A N8 Cr2 -92.9(3) . . . . ? N5 Cr2A N8 Cr2 79.7(3) . . . . ? Cr1A Cr2A N8 Cr2 172.2(3) . . . . ? Cr3A Cr2A N8 Cr2 -5.9(2) . . . . ? N16 Cr3A N9 C30 -19.26(11) . . . . ? N12 Cr3A N9 C30 -113.24(10) . . . . ? N6 Cr3A N9 C30 79.42(11) . . . . ? N3 Cr3A N9 C30 179.5(3) . . . . ? Cr2A Cr3A N9 C30 163.73(10) . . . . ? N16 Cr3A N9 C26 157.77(10) . . . . ? N12 Cr3A N9 C26 63.79(11) . . . . ? N6 Cr3A N9 C26 -103.55(11) . . . . ? N3 Cr3A N9 C26 -3.4(4) . . . . ? Cr2A Cr3A N9 C26 -19.24(11) . . . . ? N16 Cr3A N9 Cr1 172.8(7) . . . . ? N12 Cr3A N9 Cr1 78.8(6) . . . . ? N6 Cr3A N9 Cr1 -88.5(6) . . . . ? N3 Cr3A N9 Cr1 11.6(4) . . . . ? Cr2A Cr3A N9 Cr1 -4.2(6) . . . . ? N12 Cr1 N9 C30 -109.64(11) . . . . ? Cr2 Cr1 N9 C30 162.30(10) . . . . ? N6 Cr1 N9 C30 74.38(11) . . . . ? N16 Cr1 N9 C30 -19.25(11) . . . . ? N12 Cr1 N9 C26 68.61(10) . . . . ? Cr2 Cr1 N9 C26 -19.44(10) . . . . ? N6 Cr1 N9 C26 -107.37(10) . . . . ? N16 Cr1 N9 C26 159.01(10) . . . . ? N12 Cr1 N9 Cr3A -97.0(6) . . . . ? Cr2 Cr1 N9 Cr3A 174.9(6) . . . . ? N6 Cr1 N9 Cr3A 87.0(6) . . . . ? N16 Cr1 N9 Cr3A -6.6(6) . . . . ? N7 Cr1A N10 C31 -108.48(11) . . . . ? N1 Cr1A N10 C31 76.57(11) . . . . ? Cr2A Cr1A N10 C31 163.82(10) . . . . ? N13 Cr1A N10 C31 -12.90(12) . . . . ? N7 Cr1A N10 C35 69.78(11) . . . . ? N1 Cr1A N10 C35 -105.17(10) . . . . ? Cr2A Cr1A N10 C35 -17.92(11) . . . . ? N13 Cr1A N10 C35 165.36(10) . . . . ? N7 Cr1A N10 Cr3 -103.2(8) . . . . ? N1 Cr1A N10 Cr3 81.9(8) . . . . ? Cr2A Cr1A N10 Cr3 169.1(8) . . . . ? N13 Cr1A N10 Cr3 -7.6(8) . . . . ? N1 Cr3 N10 C31 80.67(10) . . . . ? N7 Cr3 N10 C31 -111.92(10) . . . . ? N4 Cr3 N10 C31 179.1(2) . . . . ? N13 Cr3 N10 C31 -13.30(11) . . . . ? Cr2 Cr3 N10 C31 164.56(10) . . . . ? N1 Cr3 N10 C35 -101.57(11) . . . . ? N7 Cr3 N10 C35 65.83(11) . . . . ? N4 Cr3 N10 C35 -3.1(3) . . . . ? N13 Cr3 N10 C35 164.46(10) . . . . ? Cr2 Cr3 N10 C35 -17.68(10) . . . . ? N1 Cr3 N10 Cr1A -94.2(8) . . . . ? N7 Cr3 N10 Cr1A 73.2(8) . . . . ? N4 Cr3 N10 Cr1A 4.3(7) . . . . ? N13 Cr3 N10 Cr1A 171.8(8) . . . . ? Cr2 Cr3 N10 Cr1A -10.3(8) . . . . ? N2 Cr2A N11 C36 -118.97(10) . . . . ? N8 Cr2A N11 C36 54.22(10) . . . . ? Cr1A Cr2A N11 C36 146.96(10) . . . . ? Cr3A Cr2A N11 C36 -32.36(10) . . . . ? N2 Cr2A N11 C35 66.80(10) . . . . ? N8 Cr2A N11 C35 -120.01(9) . . . . ? Cr1A Cr2A N11 C35 -27.27(10) . . . . ? Cr3A Cr2A N11 C35 153.41(9) . . . . ? N2 Cr2A N11 Cr2 -88.7(3) . . . . ? N8 Cr2A N11 Cr2 84.5(3) . . . . ? Cr1A Cr2A N11 Cr2 177.3(3) . . . . ? Cr3A Cr2A N11 Cr2 -2.0(2) . . . . ? N8 Cr2 N11 C36 63.26(9) . . . . ? N2 Cr2 N11 C36 -124.25(9) . . . . ? Cr1 Cr2 N11 C36 -30.97(9) . . . . ? Cr3 Cr2 N11 C36 149.75(9) . . . . ? N8 Cr2 N11 C35 -114.49(10) . . . . ? N2 Cr2 N11 C35 58.00(10) . . . . ? Cr1 Cr2 N11 C35 151.28(10) . . . . ? Cr3 Cr2 N11 C35 -28.00(10) . . . . ? N8 Cr2 N11 Cr2A -88.3(3) . . . . ? N2 Cr2 N11 Cr2A 84.2(3) . . . . ? Cr1 Cr2 N11 Cr2A 177.5(3) . . . . ? Cr3 Cr2 N11 Cr2A -1.8(2) . . . . ? N9 Cr1 N12 C40 63.17(10) . . . . ? Cr2 Cr1 N12 C40 151.48(10) . . . . ? N3 Cr1 N12 C40 -120.63(10) . . . . ? N16 Cr1 N12 C40 -27.71(11) . . . . ? N9 Cr1 N12 C36 -112.80(10) . . . . ? Cr2 Cr1 N12 C36 -24.49(9) . . . . ? N3 Cr1 N12 C36 63.41(10) . . . . ? N16 Cr1 N12 C36 156.32(10) . . . . ? N9 Cr1 N12 Cr3A 85.9(6) . . . . ? Cr2 Cr1 N12 Cr3A 174.2(6) . . . . ? N3 Cr1 N12 Cr3A -97.9(6) . . . . ? N16 Cr1 N12 Cr3A -5.0(6) . . . . ? N16 Cr3A N12 C40 -27.22(11) . . . . ? N9 Cr3A N12 C40 68.18(10) . . . . ? N6 Cr3A N12 C40 148.2(3) . . . . ? N3 Cr3A N12 C40 -123.94(10) . . . . ? Cr2A Cr3A N12 C40 153.23(9) . . . . ? N16 Cr3A N12 C36 155.03(10) . . . . ? N9 Cr3A N12 C36 -109.57(10) . . . . ? N6 Cr3A N12 C36 -29.6(4) . . . . ? N3 Cr3A N12 C36 58.31(11) . . . . ? Cr2A Cr3A N12 C36 -24.52(10) . . . . ? N16 Cr3A N12 Cr1 174.6(6) . . . . ? N9 Cr3A N12 Cr1 -90.0(6) . . . . ? N6 Cr3A N12 Cr1 -10.0(4) . . . . ? N3 Cr3A N12 Cr1 77.9(6) . . . . ? Cr2A Cr3A N12 Cr1 -5.0(6) . . . . ? N10 Cr3 N13 N14 -61.50(18) . . . . ? N1 Cr3 N13 N14 -153.02(17) . . . . ? N7 Cr3 N13 N14 26.89(18) . . . . ? N4 Cr3 N13 N14 115.65(17) . . . . ? N10 Cr3 N13 Cr1A -129(5) . . . . ? N1 Cr3 N13 Cr1A 139(5) . . . . ? N7 Cr3 N13 Cr1A -41(5) . . . . ? N4 Cr3 N13 Cr1A 48(5) . . . . ? N7 Cr1A N13 N14 25.69(19) . . . . ? N10 Cr1A N13 N14 -62.80(18) . . . . ? N4 Cr1A N13 N14 115.49(17) . . . . ? N1 Cr1A N13 N14 -153.24(17) . . . . ? N7 Cr1A N13 Cr3 139(5) . . . . ? N10 Cr1A N13 Cr3 50(5) . . . . ? N4 Cr1A N13 Cr3 -132(5) . . . . ? N1 Cr1A N13 Cr3 -40(5) . . . . ? N9 Cr3A N16 N17 146.25(15) . . . . ? N12 Cr3A N16 N17 -127.06(15) . . . . ? N6 Cr3A N16 N17 53.97(16) . . . . ? N3 Cr3A N16 N17 -37.99(16) . . . . ? N9 Cr3A N16 Cr1 -124(5) . . . . ? N12 Cr3A N16 Cr1 -38(5) . . . . ? N6 Cr3A N16 Cr1 143(5) . . . . ? N3 Cr3A N16 Cr1 51(5) . . . . ? N12 Cr1 N16 N17 -126.91(15) . . . . ? N9 Cr1 N16 N17 146.24(15) . . . . ? N3 Cr1 N16 N17 -36.88(15) . . . . ? N6 Cr1 N16 N17 54.96(15) . . . . ? N12 Cr1 N16 Cr3A 142(5) . . . . ? N9 Cr1 N16 Cr3A 55(5) . . . . ? N3 Cr1 N16 Cr3A -128(5) . . . . ? N6 Cr1 N16 Cr3A -36(5) . . . . ? C5 N1 C1 C2 0.05(19) . . . . ? Cr3 N1 C1 C2 -177.82(11) . . . . ? Cr1A N1 C1 C2 -175.99(11) . . . . ? N1 C1 C2 C3 1.2(2) . . . . ? C1 C2 C3 C4 -1.0(2) . . . . ? C2 C3 C4 C5 -0.4(2) . . . . ? C1 N1 C5 N2 -177.23(11) . . . . ? Cr3 N1 C5 N2 0.54(15) . . . . ? Cr1A N1 C5 N2 -1.09(15) . . . . ? C1 N1 C5 C4 -1.50(18) . . . . ? Cr3 N1 C5 C4 176.26(9) . . . . ? Cr1A N1 C5 C4 174.64(10) . . . . ? C6 N2 C5 N1 -153.79(12) . . . . ? Cr2A N2 C5 N1 21.27(14) . . . . ? Cr2 N2 C5 N1 26.36(15) . . . . ? C6 N2 C5 C4 30.68(19) . . . . ? Cr2A N2 C5 C4 -154.25(10) . . . . ? Cr2 N2 C5 C4 -149.17(10) . . . . ? C3 C4 C5 N1 1.66(19) . . . . ? C3 C4 C5 N2 176.99(12) . . . . ? C10 N3 C6 N2 -172.17(11) . . . . ? Cr1 N3 C6 N2 2.67(14) . . . . ? Cr3A N3 C6 N2 4.96(15) . . . . ? C10 N3 C6 C7 2.42(18) . . . . ? Cr1 N3 C6 C7 177.26(10) . . . . ? Cr3A N3 C6 C7 179.55(10) . . . . ? C5 N2 C6 N3 -159.13(11) . . . . ? Cr2A N2 C6 N3 26.03(15) . . . . ? Cr2 N2 C6 N3 20.72(14) . . . . ? C5 N2 C6 C7 26.61(19) . . . . ? Cr2A N2 C6 C7 -148.23(11) . . . . ? Cr2 N2 C6 C7 -153.53(11) . . . . ? N3 C6 C7 C8 -0.9(2) . . . . ? N2 C6 C7 C8 173.05(13) . . . . ? C6 C7 C8 C9 -0.6(2) . . . . ? C7 C8 C9 C10 0.5(2) . . . . ? C6 N3 C10 C9 -2.6(2) . . . . ? Cr1 N3 C10 C9 -177.24(11) . . . . ? Cr3A N3 C10 C9 -179.83(11) . . . . ? C8 C9 C10 N3 1.1(2) . . . . ? C15 N4 C11 C12 -1.4(2) . . . . ? Cr1A N4 C11 C12 -175.06(12) . . . . ? Cr3 N4 C11 C12 -177.55(12) . . . . ? N4 C11 C12 C13 1.7(2) . . . . ? C11 C12 C13 C14 -0.5(2) . . . . ? C12 C13 C14 C15 -0.9(2) . . . . ? C11 N4 C15 N5 -175.44(11) . . . . ? Cr1A N4 C15 N5 -1.69(15) . . . . ? Cr3 N4 C15 N5 0.49(16) . . . . ? C11 N4 C15 C14 -0.05(18) . . . . ? Cr1A N4 C15 C14 173.70(11) . . . . ? Cr3 N4 C15 C14 175.88(10) . . . . ? C16 N5 C15 N4 -155.50(12) . . . . ? Cr2 N5 C15 N4 27.92(15) . . . . ? Cr2A N5 C15 N4 23.27(14) . . . . ? C16 N5 C15 C14 29.4(2) . . . . ? Cr2 N5 C15 C14 -147.22(11) . . . . ? Cr2A N5 C15 C14 -151.86(11) . . . . ? C13 C14 C15 N4 1.2(2) . . . . ? C13 C14 C15 N5 176.11(14) . . . . ? C20 N6 C16 N5 -173.70(11) . . . . ? Cr3A N6 C16 N5 5.09(15) . . . . ? Cr1 N6 C16 N5 2.77(14) . . . . ? C20 N6 C16 C17 1.36(18) . . . . ? Cr3A N6 C16 C17 -179.85(10) . . . . ? Cr1 N6 C16 C17 177.84(10) . . . . ? C15 N5 C16 N6 -157.30(12) . . . . ? Cr2 N5 C16 N6 19.47(14) . . . . ? Cr2A N5 C16 N6 24.01(15) . . . . ? C15 N5 C16 C17 27.94(19) . . . . ? Cr2 N5 C16 C17 -155.30(11) . . . . ? Cr2A N5 C16 C17 -150.75(11) . . . . ? N6 C16 C17 C18 -2.5(2) . . . . ? N5 C16 C17 C18 172.01(13) . . . . ? C16 C17 C18 C19 1.9(2) . . . . ? C17 C18 C19 C20 -0.2(2) . . . . ? C16 N6 C20 C19 0.4(2) . . . . ? Cr3A N6 C20 C19 -178.46(12) . . . . ? Cr1 N6 C20 C19 -175.96(11) . . . . ? C18 C19 C20 N6 -1.0(2) . . . . ? C25 N7 C21 C22 -2.2(2) . . . . ? Cr1A N7 C21 C22 -178.41(11) . . . . ? Cr3 N7 C21 C22 -179.77(11) . . . . ? N7 C21 C22 C23 3.5(2) . . . . ? C21 C22 C23 C24 -1.4(2) . . . . ? C22 C23 C24 C25 -1.8(2) . . . . ? C21 N7 C25 N8 -176.30(11) . . . . ? Cr1A N7 C25 N8 -0.08(15) . . . . ? Cr3 N7 C25 N8 1.09(15) . . . . ? C21 N7 C25 C24 -1.17(18) . . . . ? Cr1A N7 C25 C24 175.05(10) . . . . ? Cr3 N7 C25 C24 176.21(9) . . . . ? C26 N8 C25 N7 -158.80(11) . . . . ? Cr2 N8 C25 N7 26.33(15) . . . . ? Cr2A N8 C25 N7 22.90(14) . . . . ? C26 N8 C25 C24 26.39(19) . . . . ? Cr2 N8 C25 C24 -148.48(11) . . . . ? Cr2A N8 C25 C24 -151.91(11) . . . . ? C23 C24 C25 N7 3.12(19) . . . . ? C23 C24 C25 N8 177.71(13) . . . . ? C30 N9 C26 N8 -178.83(11) . . . . ? Cr3A N9 C26 N8 4.18(16) . . . . ? Cr1 N9 C26 N8 2.87(15) . . . . ? C30 N9 C26 C27 -2.69(18) . . . . ? Cr3A N9 C26 C27 -179.67(10) . . . . ? Cr1 N9 C26 C27 179.01(10) . . . . ? C25 N8 C26 N9 -157.33(12) . . . . ? Cr2 N8 C26 N9 17.82(14) . . . . ? Cr2A N8 C26 N9 20.85(15) . . . . ? C25 N8 C26 C27 26.76(19) . . . . ? Cr2 N8 C26 C27 -158.10(11) . . . . ? Cr2A N8 C26 C27 -155.06(11) . . . . ? N9 C26 C27 C28 3.3(2) . . . . ? N8 C26 C27 C28 179.06(13) . . . . ? C26 C27 C28 C29 -0.9(2) . . . . ? C27 C28 C29 C30 -2.1(2) . . . . ? C26 N9 C30 C29 -0.4(2) . . . . ? Cr3A N9 C30 C29 176.79(11) . . . . ? Cr1 N9 C30 C29 177.87(11) . . . . ? C28 C29 C30 N9 2.8(2) . . . . ? C35 N10 C31 C32 -1.3(2) . . . . ? Cr1A N10 C31 C32 177.03(12) . . . . ? Cr3 N10 C31 C32 176.63(12) . . . . ? N10 C31 C32 C33 3.0(2) . . . . ? C31 C32 C33 C34 -0.6(2) . . . . ? C32 C33 C34 C35 -3.3(2) . . . . ? C31 N10 C35 N11 -179.76(12) . . . . ? Cr1A N10 C35 N11 1.94(16) . . . . ? Cr3 N10 C35 N11 2.53(16) . . . . ? C31 N10 C35 C34 -2.83(18) . . . . ? Cr1A N10 C35 C34 178.88(10) . . . . ? Cr3 N10 C35 C34 179.47(10) . . . . ? C36 N11 C35 N10 -155.95(12) . . . . ? Cr2A N11 C35 N10 18.13(14) . . . . ? Cr2 N11 C35 N10 21.61(15) . . . . ? C36 N11 C35 C34 27.27(19) . . . . ? Cr2A N11 C35 C34 -158.64(11) . . . . ? Cr2 N11 C35 C34 -155.17(11) . . . . ? C33 C34 C35 N10 5.1(2) . . . . ? C33 C34 C35 N11 -178.25(13) . . . . ? C40 N12 C36 N11 -169.62(11) . . . . ? Cr1 N12 C36 N11 6.37(14) . . . . ? Cr3A N12 C36 N11 8.06(15) . . . . ? C40 N12 C36 C37 5.47(18) . . . . ? Cr1 N12 C36 C37 -178.54(9) . . . . ? Cr3A N12 C36 C37 -176.85(10) . . . . ? C35 N11 C36 N12 -164.56(11) . . . . ? Cr2A N11 C36 N12 21.69(15) . . . . ? Cr2 N11 C36 N12 17.73(14) . . . . ? C35 N11 C36 C37 20.8(2) . . . . ? Cr2A N11 C36 C37 -152.95(11) . . . . ? Cr2 N11 C36 C37 -156.91(11) . . . . ? N12 C36 C37 C38 -4.74(19) . . . . ? N11 C36 C37 C38 169.68(13) . . . . ? C36 C37 C38 C39 1.0(2) . . . . ? C37 C38 C39 C40 1.9(2) . . . . ? C36 N12 C40 C39 -2.6(2) . . . . ? Cr1 N12 C40 C39 -178.57(11) . . . . ? Cr3A N12 C40 C39 179.54(11) . . . . ? C38 C39 C40 N12 -1.1(2) . . . . ? C43 O1 C42 C41 177.68(13) . . . . ? C42 O1 C43 C44 172.66(14) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 30.54 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.080 _refine_diff_density_min -0.775 _refine_diff_density_rms 0.063 #======================================================== # END compound 10(100K) #======================================================== #======================================================== # Compound 11(100K) #======================================================== data_compound11(100K) _database_code_depnum_ccdc_archive 'CCDC 864428' #TrackingRef '- combined CIF azides.txt' _audit_creation_method SHELXL-97 _chemical_name_common Cr2Co(dpa)4(N3)2(Et2O) _chemical_formula_moiety 'C40 H32 Co Cr2 N18, C4 H10 O' _chemical_formula_sum 'C44 H42 Co Cr2 N18 O' _chemical_formula_weight 1001.89 _chemical_melting_point ? 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' Co Co 0.3494 0.9721 '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' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, y+1/2, -z+1/2' 3 '-x, -y, -z' 4 'x, -y-1/2, z-1/2' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c _cell_length_a 15.9020(3) _cell_length_b 16.1624(3) _cell_length_c 17.5796(3) _cell_angle_alpha 90.00 _cell_angle_beta 104.6880(10) _cell_angle_gamma 90.00 _cell_volume 4370.56(14) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9909 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 26.2512 _cell_measurement_theta_min 2.5204 _exptl_absorpt_coefficient_mu 0.923 _exptl_absorpt_correction_T_max 0.9781 _exptl_absorpt_correction_T_min 0.9062 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; SADABS (Bruker-AXS, 2007) ; _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.523 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2060 _exptl_crystal_size_max 0.115 _exptl_crystal_size_mid 0.112 _exptl_crystal_size_min 0.076 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0414 _diffrn_reflns_av_sigmaI/netI 0.0226 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 76388 _diffrn_reflns_theta_full 26.50 _diffrn_reflns_theta_max 26.50 _diffrn_reflns_theta_min 1.74 _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker SMART APEX2 area detector' _diffrn_measurement_method '0.60\% \w and 0.6\% \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_source 'microfocus sealed X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _reflns_number_gt 7682 _reflns_number_total 9025 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'SAINT Ver. 7.24A (Bruker-AXS, 2007)' _computing_data_collection 'APEX2 Ver. 2.1-4 (Bruker-AXS, 2009)' _computing_data_reduction 'SAINT Ver. 7.24A' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXTL, OLEX2 (Dolomanov et al., 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _refine_diff_density_max 1.075 _refine_diff_density_min -0.989 _refine_diff_density_rms 0.064 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 596 _refine_ls_number_reflns 9025 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0427 _refine_ls_R_factor_gt 0.0336 _refine_ls_restrained_S_all 1.031 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+5.8356P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0843 _refine_ls_wR_factor_ref 0.0900 _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. ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.347267(19) 0.431171(18) 0.176764(17) 0.01322(8) Uiso 0.57 1 d P A 1 Cr1 Cr 0.13892(2) 0.511762(19) 0.292127(18) 0.01477(8) Uiso 0.57 1 d P A 1 Cr2 Cr 0.2339(2) 0.4745(2) 0.2396(2) 0.0134(4) Uani 0.57 1 d P A 1 Co1A Co 0.13892(2) 0.511762(19) 0.292127(18) 0.01477(8) Uiso 0.43 1 d P A 2 Cr1A Cr 0.347267(19) 0.431171(18) 0.176764(17) 0.01322(8) Uiso 0.43 1 d P A 2 Cr2A Cr 0.2519(3) 0.4684(3) 0.2312(3) 0.0164(6) Uani 0.43 1 d P A 2 N1 N 0.22528(11) 0.59688(11) 0.35412(10) 0.0163(4) Uani 1 1 d . . . N2 N 0.30323(11) 0.58071(11) 0.26172(10) 0.0161(4) Uani 1 1 d . . . N3 N 0.37481(11) 0.55221(11) 0.16623(10) 0.0166(4) Uani 1 1 d . . . N4 N 0.10010(11) 0.59681(11) 0.20202(10) 0.0167(4) Uani 1 1 d . . . N5 N 0.17531(11) 0.51900(11) 0.13234(10) 0.0169(4) Uani 1 1 d . . . N6 N 0.25525(11) 0.43380(11) 0.07273(10) 0.0159(4) Uani 1 1 d . . . N7 N 0.05946(11) 0.42204(11) 0.22693(10) 0.0166(4) Uani 1 1 d . . . N8 N 0.18359(11) 0.36247(11) 0.20729(10) 0.0165(4) Uani 1 1 d . . . N9 N 0.31541(11) 0.31271(11) 0.19733(10) 0.0167(4) Uani 1 1 d . . . N10 N 0.18809(12) 0.42882(11) 0.38059(10) 0.0170(4) Uani 1 1 d . . . N11 N 0.31329(11) 0.42375(11) 0.33759(10) 0.0165(4) Uani 1 1 d . . . N12 N 0.43036(12) 0.43477(11) 0.28410(10) 0.0164(4) Uani 1 1 d . . . N13 N 0.03069(12) 0.55078(13) 0.33963(11) 0.0231(4) Uani 1 1 d . . . N14 N 0.01825(11) 0.58591(11) 0.39458(11) 0.0183(4) Uani 1 1 d . A . N15 N 0.00616(14) 0.62011(13) 0.44901(12) 0.0287(5) Uani 1 1 d . . . N16 N 0.45085(12) 0.39397(12) 0.12490(11) 0.0205(4) Uani 1 1 d . . . N17 N 0.45882(12) 0.33693(12) 0.08503(11) 0.0200(4) Uani 1 1 d . A . N18 N 0.46683(14) 0.28093(13) 0.04533(12) 0.0287(5) Uani 1 1 d . . . C1 C 0.21577(14) 0.62792(14) 0.42289(13) 0.0202(4) Uani 1 1 d . A . H1 H 0.1677 0.6097 0.4414 0.024 Uiso 1 1 calc R . . C2 C 0.27176(15) 0.68423(15) 0.46743(13) 0.0231(5) Uani 1 1 d . . . H2 H 0.2612 0.7068 0.5140 0.028 Uiso 1 1 calc R A . C3 C 0.34466(16) 0.70725(14) 0.44220(13) 0.0233(5) Uani 1 1 d . A . H3 H 0.3852 0.7454 0.4722 0.028 Uiso 1 1 calc R . . C4 C 0.35781(15) 0.67478(13) 0.37408(13) 0.0202(4) Uani 1 1 d . . . H4 H 0.4084 0.6892 0.3576 0.024 Uiso 1 1 calc R A . C5 C 0.29621(14) 0.61999(13) 0.32845(12) 0.0162(4) Uani 1 1 d . A . C6 C 0.35137(13) 0.61019(13) 0.21305(12) 0.0165(4) Uani 1 1 d . A . C7 C 0.37161(15) 0.69412(14) 0.20503(13) 0.0210(5) Uani 1 1 d . . . H7 H 0.3527 0.7350 0.2358 0.025 Uiso 1 1 calc R A . C8 C 0.41856(15) 0.71671(14) 0.15287(13) 0.0229(5) Uani 1 1 d . A . H8 H 0.4330 0.7732 0.1480 0.027 Uiso 1 1 calc R . . C9 C 0.44503(15) 0.65684(15) 0.10710(13) 0.0237(5) Uani 1 1 d . . . H9 H 0.4792 0.6711 0.0719 0.028 Uiso 1 1 calc R A . C10 C 0.42023(15) 0.57643(14) 0.11430(13) 0.0212(5) Uani 1 1 d . A . H10 H 0.4356 0.5357 0.0813 0.025 Uiso 1 1 calc R . . C11 C 0.05553(15) 0.66613(14) 0.21108(14) 0.0221(5) Uani 1 1 d . A . H11 H 0.0399 0.6735 0.2593 0.027 Uiso 1 1 calc R . . C12 C 0.03182(16) 0.72603(15) 0.15479(15) 0.0269(5) Uani 1 1 d . . . H12 H -0.0008 0.7729 0.1632 0.032 Uiso 1 1 calc R A . C13 C 0.05684(16) 0.71646(15) 0.08465(14) 0.0268(5) Uani 1 1 d . A . H13 H 0.0418 0.7571 0.0444 0.032 Uiso 1 1 calc R . . C14 C 0.10323(15) 0.64791(15) 0.07464(13) 0.0235(5) Uani 1 1 d . . . H14 H 0.1212 0.6413 0.0274 0.028 Uiso 1 1 calc R A . C15 C 0.12475(14) 0.58685(14) 0.13371(12) 0.0178(4) Uani 1 1 d . A . C16 C 0.18231(14) 0.48083(13) 0.06494(12) 0.0167(4) Uani 1 1 d . A . C17 C 0.11809(15) 0.48154(14) -0.00707(13) 0.0208(5) Uani 1 1 d . . . H17 H 0.0683 0.5158 -0.0131 0.025 Uiso 1 1 calc R A . C18 C 0.12738(15) 0.43304(14) -0.06817(13) 0.0230(5) Uani 1 1 d . A . H18 H 0.0836 0.4327 -0.1163 0.028 Uiso 1 1 calc R . . C19 C 0.20102(15) 0.38427(15) -0.05947(13) 0.0238(5) Uani 1 1 d . . . H19 H 0.2085 0.3499 -0.1011 0.029 Uiso 1 1 calc R A . C20 C 0.26260(15) 0.38717(14) 0.01099(13) 0.0206(5) Uani 1 1 d . A . H20 H 0.3134 0.3544 0.0167 0.025 Uiso 1 1 calc R . . C21 C -0.02783(14) 0.42556(14) 0.21288(13) 0.0206(5) Uani 1 1 d . A . H21 H -0.0525 0.4694 0.2360 0.025 Uiso 1 1 calc R . . C22 C -0.08298(15) 0.36957(15) 0.16710(13) 0.0223(5) Uani 1 1 d . . . H22 H -0.1441 0.3742 0.1593 0.027 Uiso 1 1 calc R A . C23 C -0.04725(14) 0.30564(14) 0.13226(13) 0.0209(5) Uani 1 1 d . A . H23 H -0.0839 0.2661 0.0999 0.025 Uiso 1 1 calc R . . C24 C 0.04148(14) 0.30037(14) 0.14523(13) 0.0197(4) Uani 1 1 d . . . H24 H 0.0666 0.2573 0.1215 0.024 Uiso 1 1 calc R A . C25 C 0.09496(14) 0.35874(13) 0.19370(12) 0.0172(4) Uani 1 1 d . A . C26 C 0.23495(14) 0.29461(13) 0.20678(12) 0.0169(4) Uani 1 1 d . A . C27 C 0.21400(15) 0.21256(14) 0.22200(13) 0.0217(5) Uani 1 1 d . . . H27 H 0.1574 0.1997 0.2271 0.026 Uiso 1 1 calc R A . C28 C 0.27537(16) 0.15112(14) 0.22946(14) 0.0250(5) Uani 1 1 d . A . H28 H 0.2614 0.0957 0.2394 0.030 Uiso 1 1 calc R . . C29 C 0.35825(16) 0.17092(15) 0.22230(13) 0.0249(5) Uani 1 1 d . . . H29 H 0.4019 0.1296 0.2278 0.030 Uiso 1 1 calc R A . C30 C 0.37522(15) 0.25151(14) 0.20712(13) 0.0209(5) Uani 1 1 d . A . H30 H 0.4321 0.2651 0.2033 0.025 Uiso 1 1 calc R . . C31 C 0.14047(15) 0.40563(14) 0.43100(13) 0.0222(5) Uani 1 1 d . A . H31 H 0.0826 0.4257 0.4219 0.027 Uiso 1 1 calc R . . C32 C 0.17123(17) 0.35489(15) 0.49423(14) 0.0269(5) Uani 1 1 d . . . H32 H 0.1367 0.3424 0.5296 0.032 Uiso 1 1 calc R A . C33 C 0.25386(16) 0.32231(14) 0.50531(13) 0.0244(5) Uani 1 1 d . A . H33 H 0.2766 0.2865 0.5484 0.029 Uiso 1 1 calc R . . C34 C 0.30315(15) 0.34197(14) 0.45357(13) 0.0209(5) Uani 1 1 d . . . H34 H 0.3589 0.3178 0.4594 0.025 Uiso 1 1 calc R A . C35 C 0.27037(14) 0.39799(13) 0.39223(12) 0.0167(4) Uani 1 1 d . A . C36 C 0.40167(14) 0.42584(13) 0.35069(12) 0.0163(4) Uani 1 1 d . A . C37 C 0.46334(15) 0.42641(14) 0.42456(13) 0.0212(5) Uani 1 1 d . . . H37 H 0.4450 0.4162 0.4711 0.025 Uiso 1 1 calc R A . C38 C 0.54926(15) 0.44163(14) 0.42941(14) 0.0236(5) Uani 1 1 d . A . H38 H 0.5902 0.4429 0.4793 0.028 Uiso 1 1 calc R . . C39 C 0.57668(15) 0.45533(14) 0.36105(14) 0.0232(5) Uani 1 1 d . . . H39 H 0.6357 0.4674 0.3632 0.028 Uiso 1 1 calc R A . C40 C 0.51531(14) 0.45069(13) 0.29074(14) 0.0203(4) Uani 1 1 d . A . H40 H 0.5335 0.4592 0.2439 0.024 Uiso 1 1 calc R . . O1 O 0.25761(11) 0.94025(10) 0.25375(10) 0.0278(4) Uani 1 1 d . . . C41 C 0.16290(18) 0.9464(2) 0.12476(15) 0.0388(7) Uani 1 1 d . . . H41A H 0.1324 0.9130 0.0797 0.058 Uiso 1 1 calc R . . H41B H 0.2003 0.9868 0.1077 0.058 Uiso 1 1 calc R . . H41C H 0.1203 0.9756 0.1466 0.058 Uiso 1 1 calc R . . C42 C 0.21811(16) 0.89048(16) 0.18730(15) 0.0283(5) Uani 1 1 d . . . H42A H 0.1814 0.8473 0.2026 0.034 Uiso 1 1 calc R . . H42B H 0.2634 0.8629 0.1667 0.034 Uiso 1 1 calc R . . C43 C 0.31283(15) 0.89467(15) 0.31457(14) 0.0246(5) Uani 1 1 d . . . H43A H 0.3638 0.8749 0.2971 0.029 Uiso 1 1 calc R . . H43B H 0.2814 0.8457 0.3271 0.029 Uiso 1 1 calc R . . C44 C 0.34268(18) 0.94679(19) 0.38622(16) 0.0384(6) Uani 1 1 d . . . H44A H 0.3745 0.9948 0.3739 0.058 Uiso 1 1 calc R . . H44B H 0.3810 0.9142 0.4279 0.058 Uiso 1 1 calc R . . H44C H 0.2922 0.9656 0.4039 0.058 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 Cr2 0.0131(10) 0.0125(6) 0.0125(7) 0.0016(4) -0.0007(6) -0.0010(6) Cr2A 0.0170(16) 0.0134(9) 0.0152(11) 0.0025(7) -0.0024(8) -0.0028(10) N1 0.0148(9) 0.0173(9) 0.0159(9) 0.0003(7) 0.0021(7) 0.0034(7) N2 0.0156(9) 0.0138(8) 0.0187(9) -0.0023(7) 0.0044(7) -0.0008(7) N3 0.0155(9) 0.0195(9) 0.0139(8) 0.0015(7) 0.0021(7) 0.0011(7) N4 0.0143(9) 0.0178(9) 0.0172(9) -0.0040(7) 0.0022(7) -0.0002(7) N5 0.0162(9) 0.0210(9) 0.0129(8) 0.0025(7) 0.0023(7) 0.0040(7) N6 0.0144(9) 0.0157(9) 0.0173(9) 0.0012(7) 0.0035(7) -0.0010(7) N7 0.0173(9) 0.0190(9) 0.0143(8) 0.0023(7) 0.0056(7) 0.0020(7) N8 0.0151(9) 0.0166(9) 0.0190(9) -0.0018(7) 0.0064(7) -0.0013(7) N9 0.0155(9) 0.0206(9) 0.0135(8) -0.0031(7) 0.0029(7) 0.0018(7) N10 0.0176(9) 0.0179(9) 0.0159(9) -0.0024(7) 0.0048(7) -0.0020(7) N11 0.0172(9) 0.0189(9) 0.0134(8) 0.0016(7) 0.0042(7) 0.0030(7) N12 0.0182(9) 0.0132(8) 0.0190(9) -0.0005(7) 0.0068(7) 0.0014(7) N13 0.0182(10) 0.0308(11) 0.0205(10) -0.0072(8) 0.0057(8) -0.0002(8) N14 0.0147(9) 0.0174(9) 0.0222(10) 0.0017(8) 0.0035(7) 0.0009(7) N15 0.0279(11) 0.0325(11) 0.0280(11) -0.0098(9) 0.0115(9) 0.0005(9) N16 0.0179(9) 0.0234(10) 0.0217(9) -0.0032(8) 0.0075(8) -0.0005(8) N17 0.0145(9) 0.0256(10) 0.0206(9) 0.0030(8) 0.0058(7) 0.0011(7) N18 0.0274(11) 0.0312(11) 0.0297(11) -0.0089(9) 0.0112(9) 0.0045(9) C1 0.0176(11) 0.0250(11) 0.0174(10) 0.0013(9) 0.0033(9) 0.0036(9) C2 0.0241(12) 0.0273(12) 0.0168(11) -0.0030(9) 0.0031(9) 0.0040(9) C3 0.0285(12) 0.0208(11) 0.0186(11) -0.0027(9) 0.0021(9) -0.0021(9) C4 0.0227(11) 0.0184(11) 0.0195(11) 0.0005(9) 0.0054(9) -0.0032(9) C5 0.0176(10) 0.0141(10) 0.0165(10) 0.0027(8) 0.0032(8) 0.0027(8) C6 0.0144(10) 0.0187(10) 0.0143(10) 0.0005(8) -0.0005(8) 0.0001(8) C7 0.0233(12) 0.0185(11) 0.0195(11) -0.0017(9) 0.0026(9) -0.0023(9) C8 0.0255(12) 0.0204(11) 0.0200(11) 0.0053(9) 0.0005(9) -0.0043(9) C9 0.0241(12) 0.0273(12) 0.0202(11) 0.0075(9) 0.0067(9) 0.0006(10) C10 0.0231(12) 0.0237(11) 0.0170(10) 0.0026(9) 0.0055(9) 0.0028(9) C11 0.0221(12) 0.0192(11) 0.0239(11) -0.0070(9) 0.0039(9) 0.0004(9) C12 0.0279(13) 0.0197(11) 0.0309(13) -0.0054(10) 0.0033(10) 0.0048(10) C13 0.0311(13) 0.0217(12) 0.0236(12) 0.0022(9) -0.0005(10) 0.0050(10) C14 0.0255(12) 0.0257(12) 0.0176(11) 0.0002(9) 0.0021(9) 0.0048(9) C15 0.0137(10) 0.0212(11) 0.0165(10) -0.0026(8) 0.0005(8) 0.0018(8) C16 0.0184(11) 0.0154(10) 0.0172(10) 0.0040(8) 0.0059(8) 0.0009(8) C17 0.0195(11) 0.0218(11) 0.0199(11) 0.0021(9) 0.0029(9) 0.0042(9) C18 0.0236(12) 0.0249(12) 0.0180(11) 0.0005(9) 0.0007(9) -0.0019(9) C19 0.0270(12) 0.0243(12) 0.0195(11) -0.0059(9) 0.0046(9) -0.0001(10) C20 0.0195(11) 0.0198(11) 0.0225(11) -0.0030(9) 0.0051(9) 0.0008(9) C21 0.0184(11) 0.0266(12) 0.0176(10) 0.0039(9) 0.0060(9) 0.0056(9) C22 0.0157(11) 0.0315(13) 0.0195(11) 0.0034(9) 0.0038(9) 0.0007(9) C23 0.0196(11) 0.0231(11) 0.0189(11) 0.0047(9) 0.0025(9) -0.0053(9) C24 0.0207(11) 0.0184(11) 0.0208(11) 0.0005(9) 0.0067(9) -0.0010(9) C25 0.0187(11) 0.0172(10) 0.0170(10) 0.0034(8) 0.0069(8) -0.0008(8) C26 0.0173(10) 0.0189(10) 0.0139(10) -0.0040(8) 0.0026(8) 0.0000(8) C27 0.0192(11) 0.0203(11) 0.0243(11) -0.0033(9) 0.0028(9) -0.0024(9) C28 0.0321(13) 0.0154(10) 0.0247(12) 0.0000(9) 0.0019(10) 0.0013(9) C29 0.0260(12) 0.0248(12) 0.0219(11) 0.0002(9) 0.0021(10) 0.0099(10) C30 0.0184(11) 0.0264(12) 0.0163(10) -0.0006(9) 0.0017(9) 0.0048(9) C31 0.0204(11) 0.0229(11) 0.0257(12) -0.0024(9) 0.0105(9) -0.0025(9) C32 0.0336(14) 0.0255(12) 0.0271(12) 0.0025(10) 0.0178(11) -0.0023(10) C33 0.0336(13) 0.0214(11) 0.0182(11) 0.0031(9) 0.0067(10) -0.0008(10) C34 0.0221(11) 0.0217(11) 0.0180(10) 0.0007(9) 0.0033(9) 0.0012(9) C35 0.0179(11) 0.0180(10) 0.0137(10) -0.0039(8) 0.0032(8) -0.0017(8) C36 0.0195(11) 0.0129(10) 0.0166(10) 0.0008(8) 0.0045(8) 0.0030(8) C37 0.0220(11) 0.0214(11) 0.0193(11) 0.0001(9) 0.0039(9) 0.0019(9) C38 0.0198(11) 0.0224(11) 0.0246(12) -0.0018(9) -0.0018(9) 0.0045(9) C39 0.0164(11) 0.0220(11) 0.0305(12) -0.0033(9) 0.0045(9) -0.0005(9) C40 0.0189(11) 0.0173(10) 0.0264(12) -0.0027(9) 0.0089(9) -0.0005(8) O1 0.0288(9) 0.0248(9) 0.0276(9) -0.0004(7) 0.0031(7) 0.0006(7) C41 0.0254(14) 0.0628(19) 0.0249(13) -0.0084(13) 0.0002(11) 0.0105(13) C42 0.0271(13) 0.0291(13) 0.0303(13) -0.0041(10) 0.0104(10) -0.0048(10) C43 0.0192(11) 0.0282(12) 0.0266(12) 0.0034(10) 0.0065(9) 0.0016(9) C44 0.0313(14) 0.0482(17) 0.0329(14) -0.0066(13) 0.0033(12) 0.0117(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 Cr2 2.444(2) . ? Co1 N3 2.0234(18) . ? Co1 N6 2.0324(18) . ? Co1 N9 2.0362(18) . ? Co1 N12 2.0113(18) . ? Co1 N16 2.1605(18) . ? Cr1 Cr2 2.050(2) . ? Cr1 N1 2.0511(18) . ? Cr1 N4 2.0697(18) . ? Cr1 N7 2.0686(18) . ? Cr1 N10 2.0518(18) . ? Cr1 N13 2.1877(19) . ? Cr2 N2 2.025(4) . ? Cr2 N5 2.012(4) . ? Cr2 N8 2.002(4) . ? Cr2 N11 2.033(4) . ? Cr2A N2 2.007(6) . ? Cr2A N5 2.024(6) . ? Cr2A N8 2.014(6) . ? Cr2A N11 2.012(6) . ? N1 C1 1.353(3) . ? N1 C5 1.369(3) . ? N2 C5 1.363(3) . ? N2 C6 1.370(3) . ? N3 C6 1.360(3) . ? N3 C10 1.357(3) . ? N4 C11 1.357(3) . ? N4 C15 1.364(3) . ? N5 C15 1.364(3) . ? N5 C16 1.365(3) . ? N6 C16 1.364(3) . ? N6 C20 1.351(3) . ? N7 C21 1.348(3) . ? N7 C25 1.369(3) . ? N8 C25 1.370(3) . ? N8 C26 1.369(3) . ? N9 C26 1.363(3) . ? N9 C30 1.353(3) . ? N10 C31 1.356(3) . ? N10 C35 1.366(3) . ? N11 C35 1.376(3) . ? N11 C36 1.366(3) . ? N12 C36 1.367(3) . ? N12 C40 1.351(3) . ? N13 N14 1.180(3) . ? N14 N15 1.162(3) . ? N16 N17 1.184(3) . ? N17 N18 1.169(3) . ? C1 C2 1.371(3) . ? C2 C3 1.393(3) . ? C3 C4 1.371(3) . ? C4 C5 1.410(3) . ? C6 C7 1.409(3) . ? C7 C8 1.371(3) . ? C8 C9 1.390(3) . ? C9 C10 1.373(3) . ? C11 C12 1.367(3) . ? C12 C13 1.397(3) . ? C13 C14 1.367(3) . ? C14 C15 1.410(3) . ? C16 C17 1.411(3) . ? C17 C18 1.368(3) . ? C18 C19 1.388(3) . ? C19 C20 1.371(3) . ? C21 C22 1.370(3) . ? C22 C23 1.394(3) . ? C23 C24 1.374(3) . ? C24 C25 1.404(3) . ? C26 C27 1.409(3) . ? C27 C28 1.375(3) . ? C28 C29 1.393(3) . ? C29 C30 1.370(3) . ? C31 C32 1.368(3) . ? C32 C33 1.383(4) . ? C33 C34 1.380(3) . ? C34 C35 1.403(3) . ? C36 C37 1.415(3) . ? C37 C38 1.369(3) . ? C38 C39 1.396(3) . ? C39 C40 1.369(3) . ? O1 C42 1.426(3) . ? O1 C43 1.407(3) . ? C41 C42 1.519(4) . ? C43 C44 1.489(4) . ? 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 N3 Co1 Cr2 88.06(10) . . ? N3 Co1 N6 91.18(7) . . ? N3 Co1 N9 174.11(7) . . ? N3 Co1 N16 91.41(7) . . ? N6 Co1 Cr2 87.44(11) . . ? N6 Co1 N9 91.41(7) . . ? N6 Co1 N16 94.48(7) . . ? N9 Co1 Cr2 86.77(10) . . ? N9 Co1 N16 93.66(7) . . ? N12 Co1 Cr2 87.26(11) . . ? N12 Co1 N3 87.25(7) . . ? N12 Co1 N6 174.51(7) . . ? N12 Co1 N9 89.68(7) . . ? N12 Co1 N16 90.81(7) . . ? N16 Co1 Cr2 178.02(11) . . ? Cr2 Cr1 N1 88.06(12) . . ? Cr2 Cr1 N4 87.78(12) . . ? Cr2 Cr1 N7 87.74(12) . . ? Cr2 Cr1 N10 88.09(12) . . ? Cr2 Cr1 N13 175.74(12) . . ? N1 Cr1 N4 89.47(7) . . ? N1 Cr1 N7 175.73(7) . . ? N1 Cr1 N10 87.73(7) . . ? N1 Cr1 N13 95.13(7) . . ? N4 Cr1 N13 89.42(7) . . ? N7 Cr1 N4 91.13(7) . . ? N7 Cr1 N13 89.11(7) . . ? N10 Cr1 N4 175.09(7) . . ? N10 Cr1 N7 91.36(7) . . ? N10 Cr1 N13 94.85(7) . . ? Cr1 Cr2 Co1 179.5(2) . . ? N2 Cr2 Co1 84.32(11) . . ? N2 Cr2 Cr1 95.27(15) . . ? N2 Cr2 N11 89.32(17) . . ? N5 Cr2 Co1 84.14(11) . . ? N5 Cr2 Cr1 95.65(14) . . ? N5 Cr2 N2 88.67(17) . . ? N5 Cr2 N11 168.16(13) . . ? N8 Cr2 Co1 84.26(11) . . ? N8 Cr2 Cr1 96.14(14) . . ? N8 Cr2 N2 168.58(13) . . ? N8 Cr2 N5 90.05(18) . . ? N8 Cr2 N11 89.61(17) . . ? N11 Cr2 Co1 84.04(11) . . ? N11 Cr2 Cr1 96.16(15) . . ? N2 Cr2A N5 88.8(2) . . ? N2 Cr2A N8 170.40(17) . . ? N2 Cr2A N11 90.4(2) . . ? N8 Cr2A N5 89.4(2) . . ? N11 Cr2A N5 170.95(17) . . ? N11 Cr2A N8 89.9(2) . . ? C1 N1 Cr1 120.81(15) . . ? C1 N1 C5 118.80(19) . . ? C5 N1 Cr1 120.30(14) . . ? C5 N2 Cr2 113.62(16) . . ? C5 N2 Cr2A 122.35(18) . . ? C5 N2 C6 123.79(18) . . ? C6 N2 Cr2 122.58(16) . . ? C6 N2 Cr2A 113.65(17) . . ? C6 N3 Co1 120.78(14) . . ? C10 N3 Co1 120.32(15) . . ? C10 N3 C6 118.84(19) . . ? C11 N4 Cr1 121.47(15) . . ? C11 N4 C15 118.43(19) . . ? C15 N4 Cr1 119.93(14) . . ? C15 N5 Cr2 113.93(16) . . ? C15 N5 Cr2A 122.60(18) . . ? C15 N5 C16 123.85(18) . . ? C16 N5 Cr2 122.10(16) . . ? C16 N5 Cr2A 113.49(17) . . ? C16 N6 Co1 120.12(14) . . ? C20 N6 Co1 121.48(15) . . ? C20 N6 C16 118.35(18) . . ? C21 N7 Cr1 121.86(15) . . ? C21 N7 C25 118.05(19) . . ? C25 N7 Cr1 120.02(14) . . ? C25 N8 Cr2 114.10(15) . . ? C25 N8 Cr2A 123.39(17) . . ? C26 N8 Cr2 122.03(16) . . ? C26 N8 Cr2A 113.04(17) . . ? C26 N8 C25 123.57(18) . . ? C26 N9 Co1 120.46(14) . . ? C30 N9 Co1 120.78(15) . . ? C30 N9 C26 118.62(19) . . ? C31 N10 Cr1 120.48(15) . . ? C31 N10 C35 118.25(19) . . ? C35 N10 Cr1 121.22(14) . . ? C35 N11 Cr2 113.70(15) . . ? C35 N11 Cr2A 123.22(17) . . ? C36 N11 Cr2 121.65(16) . . ? C36 N11 Cr2A 112.58(17) . . ? C36 N11 C35 124.12(18) . . ? C36 N12 Co1 121.18(14) . . ? C40 N12 Co1 119.42(15) . . ? C40 N12 C36 119.30(19) . . ? N14 N13 Cr1 139.72(16) . . ? N15 N14 N13 179.6(3) . . ? N17 N16 Co1 132.37(16) . . ? N18 N17 N16 179.6(2) . . ? N1 C1 C2 123.6(2) . . ? C1 C2 C3 117.9(2) . . ? C4 C3 C2 120.0(2) . . ? C3 C4 C5 120.0(2) . . ? N1 C5 C4 119.70(19) . . ? N2 C5 N1 114.25(18) . . ? N2 C5 C4 125.83(19) . . ? N2 C6 C7 125.10(19) . . ? N3 C6 N2 114.87(18) . . ? N3 C6 C7 119.86(19) . . ? C8 C7 C6 120.0(2) . . ? C7 C8 C9 119.9(2) . . ? C10 C9 C8 118.0(2) . . ? N3 C10 C9 123.3(2) . . ? N4 C11 C12 123.8(2) . . ? C11 C12 C13 118.2(2) . . ? C14 C13 C12 119.2(2) . . ? C13 C14 C15 120.7(2) . . ? N4 C15 C14 119.7(2) . . ? N5 C15 N4 114.39(19) . . ? N5 C15 C14 125.7(2) . . ? N5 C16 C17 125.13(19) . . ? N6 C16 N5 114.77(19) . . ? N6 C16 C17 119.88(19) . . ? C18 C17 C16 120.2(2) . . ? C17 C18 C19 119.7(2) . . ? C20 C19 C18 118.0(2) . . ? N6 C20 C19 123.9(2) . . ? N7 C21 C22 123.8(2) . . ? C21 C22 C23 118.4(2) . . ? C24 C23 C22 119.3(2) . . ? C23 C24 C25 119.8(2) . . ? N7 C25 N8 114.21(19) . . ? N7 C25 C24 120.62(19) . . ? N8 C25 C24 124.98(19) . . ? N8 C26 C27 125.62(19) . . ? N9 C26 N8 114.14(18) . . ? N9 C26 C27 119.97(19) . . ? C28 C27 C26 120.1(2) . . ? C27 C28 C29 119.4(2) . . ? C30 C29 C28 118.3(2) . . ? N9 C30 C29 123.6(2) . . ? N10 C31 C32 123.6(2) . . ? C31 C32 C33 118.3(2) . . ? C34 C33 C32 119.8(2) . . ? C33 C34 C35 119.5(2) . . ? N10 C35 N11 114.24(18) . . ? N10 C35 C34 120.38(19) . . ? N11 C35 C34 125.3(2) . . ? N11 C36 N12 114.24(18) . . ? N11 C36 C37 126.80(19) . . ? N12 C36 C37 118.75(19) . . ? C38 C37 C36 120.4(2) . . ? C37 C38 C39 120.0(2) . . ? C40 C39 C38 117.5(2) . . ? N12 C40 C39 123.8(2) . . ? C43 O1 C42 112.79(19) . . ? O1 C42 C41 108.1(2) . . ? O1 C43 C44 110.5(2) . . ? 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 Co1 Cr2 N2 Cr2A -2.5(14) . . . . ? Co1 Cr2 N2 C5 -150.42(15) . . . . ? Co1 Cr2 N2 C6 30.5(2) . . . . ? Co1 Cr2 N5 Cr2A -2.3(14) . . . . ? Co1 Cr2 N5 C15 -149.79(16) . . . . ? Co1 Cr2 N5 C16 33.9(2) . . . . ? Co1 Cr2 N8 Cr2A 2.5(14) . . . . ? Co1 Cr2 N8 C25 -150.94(15) . . . . ? Co1 Cr2 N8 C26 35.2(2) . . . . ? Co1 Cr2 N11 Cr2A 2.3(14) . . . . ? Co1 Cr2 N11 C35 -154.77(15) . . . . ? Co1 Cr2 N11 C36 33.3(2) . . . . ? Co1 N3 C6 N2 -4.8(2) . . . . ? Co1 N3 C6 C7 179.65(15) . . . . ? Co1 N3 C10 C9 -176.48(18) . . . . ? Co1 N6 C16 N5 -4.3(2) . . . . ? Co1 N6 C16 C17 -179.13(15) . . . . ? Co1 N6 C20 C19 177.51(18) . . . . ? Co1 N9 C26 N8 -4.9(2) . . . . ? Co1 N9 C26 C27 -179.19(15) . . . . ? Co1 N9 C30 C29 178.96(17) . . . . ? Co1 N12 C36 N11 -6.8(2) . . . . ? Co1 N12 C36 C37 178.13(15) . . . . ? Co1 N12 C40 C39 179.27(17) . . . . ? Cr1 Cr2 N2 Cr2A 177.7(16) . . . . ? Cr1 Cr2 N2 C5 29.8(2) . . . . ? Cr1 Cr2 N2 C6 -149.31(17) . . . . ? Cr1 Cr2 N5 Cr2A 177.3(16) . . . . ? Cr1 Cr2 N5 C15 29.8(2) . . . . ? Cr1 Cr2 N5 C16 -146.50(17) . . . . ? Cr1 Cr2 N8 Cr2A -177.7(16) . . . . ? Cr1 Cr2 N8 C25 28.9(2) . . . . ? Cr1 Cr2 N8 C26 -145.01(17) . . . . ? Cr1 Cr2 N11 Cr2A -177.3(16) . . . . ? Cr1 Cr2 N11 C35 25.6(2) . . . . ? Cr1 Cr2 N11 C36 -146.34(17) . . . . ? Cr1 N1 C1 C2 179.28(17) . . . . ? Cr1 N1 C5 N2 -1.3(2) . . . . ? Cr1 N1 C5 C4 -176.21(15) . . . . ? Cr1 N4 C11 C12 176.93(18) . . . . ? Cr1 N4 C15 N5 -0.5(2) . . . . ? Cr1 N4 C15 C14 -175.63(16) . . . . ? Cr1 N7 C21 C22 176.93(17) . . . . ? Cr1 N7 C25 N8 -0.7(2) . . . . ? Cr1 N7 C25 C24 -175.96(15) . . . . ? Cr1 N10 C31 C32 -175.62(18) . . . . ? Cr1 N10 C35 N11 -3.5(2) . . . . ? Cr1 N10 C35 C34 179.34(15) . . . . ? Cr2 Co1 N3 C6 21.24(18) . . . . ? Cr2 Co1 N3 C10 -161.46(19) . . . . ? Cr2 Co1 N6 C16 22.60(18) . . . . ? Cr2 Co1 N6 C20 -154.75(19) . . . . ? Cr2 Co1 N9 C26 23.69(17) . . . . ? Cr2 Co1 N9 C30 -151.85(18) . . . . ? Cr2 Co1 N12 C36 24.69(18) . . . . ? Cr2 Co1 N12 C40 -151.74(18) . . . . ? Cr2 Cr1 N1 C1 -157.18(19) . . . . ? Cr2 Cr1 N1 C5 19.43(18) . . . . ? Cr2 Cr1 N4 C11 -156.6(2) . . . . ? Cr2 Cr1 N4 C15 18.58(19) . . . . ? Cr2 Cr1 N7 C21 -159.0(2) . . . . ? Cr2 Cr1 N7 C25 18.02(18) . . . . ? Cr2 Cr1 N10 C31 -163.7(2) . . . . ? Cr2 Cr1 N10 C35 18.77(19) . . . . ? Cr2 N2 C5 N1 -19.5(2) . . . . ? Cr2 N2 C5 C4 155.0(2) . . . . ? Cr2 N2 C6 N3 -22.3(3) . . . . ? Cr2 N2 C6 C7 153.0(2) . . . . ? Cr2 N5 C15 N4 -20.0(3) . . . . ? Cr2 N5 C15 C14 154.8(2) . . . . ? Cr2 N5 C16 N6 -25.3(3) . . . . ? Cr2 N5 C16 C17 149.3(2) . . . . ? Cr2 N8 C25 N7 -19.2(2) . . . . ? Cr2 N8 C25 C24 155.8(2) . . . . ? Cr2 N8 C26 N9 -25.9(3) . . . . ? Cr2 N8 C26 C27 148.0(2) . . . . ? Cr2 N11 C35 N10 -15.4(3) . . . . ? Cr2 N11 C35 C34 161.6(2) . . . . ? Cr2 N11 C36 N12 -23.3(3) . . . . ? Cr2 N11 C36 C37 151.3(2) . . . . ? Cr2A N2 C5 N1 -26.1(3) . . . . ? Cr2A N2 C5 C4 148.4(2) . . . . ? Cr2A N2 C6 N3 -16.1(3) . . . . ? Cr2A N2 C6 C7 159.2(2) . . . . ? Cr2A N5 C15 N4 -26.6(3) . . . . ? Cr2A N5 C15 C14 148.2(2) . . . . ? Cr2A N5 C16 N6 -18.6(3) . . . . ? Cr2A N5 C16 C17 156.0(2) . . . . ? Cr2A N8 C25 N7 -24.8(3) . . . . ? Cr2A N8 C25 C24 150.2(2) . . . . ? Cr2A N8 C26 N9 -19.8(3) . . . . ? Cr2A N8 C26 C27 154.2(2) . . . . ? Cr2A N11 C35 N10 -20.2(3) . . . . ? Cr2A N11 C35 C34 156.8(2) . . . . ? Cr2A N11 C36 N12 -17.5(3) . . . . ? Cr2A N11 C36 C37 157.1(2) . . . . ? N1 Cr1 Cr2 N2 -21.40(14) . . . . ? N1 Cr1 Cr2 N5 -110.59(15) . . . . ? N1 Cr1 Cr2 N8 158.75(15) . . . . ? N1 Cr1 Cr2 N11 68.48(14) . . . . ? N1 Cr1 N4 C11 -68.53(17) . . . . ? N1 Cr1 N4 C15 106.66(16) . . . . ? N1 Cr1 N10 C31 108.12(17) . . . . ? N1 Cr1 N10 C35 -69.36(16) . . . . ? N1 Cr1 N13 N14 -21.9(3) . . . . ? N1 C1 C2 C3 -3.4(3) . . . . ? N2 Cr2 N5 Cr2A 82.1(14) . . . . ? N2 Cr2 N5 C15 -65.36(17) . . . . ? N2 Cr2 N5 C16 118.33(19) . . . . ? N2 Cr2 N8 Cr2A 3.1(5) . . . . ? N2 Cr2 N8 C25 -150.4(11) . . . . ? N2 Cr2 N8 C26 35.8(13) . . . . ? N2 Cr2 N11 Cr2A -82.1(14) . . . . ? N2 Cr2 N11 C35 120.87(16) . . . . ? N2 Cr2 N11 C36 -51.1(2) . . . . ? N2 Cr2A N5 Cr2 -87.6(15) . . . . ? N2 Cr2A N5 C15 -51.9(2) . . . . ? N2 Cr2A N5 C16 125.47(17) . . . . ? N2 Cr2A N11 Cr2 87.5(15) . . . . ? N2 Cr2A N11 C35 112.7(2) . . . . ? N2 Cr2A N11 C36 -64.22(18) . . . . ? N2 C6 C7 C8 -178.3(2) . . . . ? N3 Co1 Cr2 N2 -21.43(12) . . . . ? N3 Co1 Cr2 N5 67.81(13) . . . . ? N3 Co1 Cr2 N8 158.45(13) . . . . ? N3 Co1 Cr2 N11 -111.34(13) . . . . ? N3 Co1 N6 C16 -65.41(16) . . . . ? N3 Co1 N6 C20 117.24(17) . . . . ? N3 Co1 N12 C36 112.88(16) . . . . ? N3 Co1 N12 C40 -63.55(16) . . . . ? N3 Co1 N16 N17 -147.6(2) . . . . ? N3 C6 C7 C8 -3.2(3) . . . . ? N4 Cr1 Cr2 N2 68.15(14) . . . . ? N4 Cr1 Cr2 N5 -21.04(14) . . . . ? N4 Cr1 Cr2 N8 -111.70(15) . . . . ? N4 Cr1 Cr2 N11 158.02(15) . . . . ? N4 Cr1 N1 C1 115.02(16) . . . . ? N4 Cr1 N1 C5 -68.37(16) . . . . ? N4 Cr1 N7 C21 -71.30(17) . . . . ? N4 Cr1 N7 C25 105.75(16) . . . . ? N4 Cr1 N13 N14 -111.3(3) . . . . ? N4 C11 C12 C13 -1.7(4) . . . . ? N5 Cr2 N2 Cr2A -86.8(15) . . . . ? N5 Cr2 N2 C5 125.33(16) . . . . ? N5 Cr2 N2 C6 -53.76(19) . . . . ? N5 Cr2 N8 Cr2A 86.6(15) . . . . ? N5 Cr2 N8 C25 -66.83(17) . . . . ? N5 Cr2 N8 C26 119.30(18) . . . . ? N5 Cr2 N11 Cr2A -1.8(5) . . . . ? N5 Cr2 N11 C35 -158.9(11) . . . . ? N5 Cr2 N11 C36 29.1(12) . . . . ? N5 Cr2A N2 Cr2 83.0(14) . . . . ? N5 Cr2A N2 C5 118.2(2) . . . . ? N5 Cr2A N2 C6 -66.95(18) . . . . ? N5 Cr2A N8 Cr2 -83.0(14) . . . . ? N5 Cr2A N8 C25 -53.7(2) . . . . ? N5 Cr2A N8 C26 126.89(16) . . . . ? N5 C16 C17 C18 -172.1(2) . . . . ? N6 Co1 Cr2 N2 -112.70(13) . . . . ? N6 Co1 Cr2 N5 -23.46(12) . . . . ? N6 Co1 Cr2 N8 67.19(13) . . . . ? N6 Co1 Cr2 N11 157.40(13) . . . . ? N6 Co1 N3 C6 108.63(16) . . . . ? N6 Co1 N3 C10 -74.06(17) . . . . ? N6 Co1 N9 C26 -63.67(16) . . . . ? N6 Co1 N9 C30 120.79(16) . . . . ? N6 Co1 N16 N17 -56.3(2) . . . . ? N6 C16 C17 C18 2.3(3) . . . . ? N7 Cr1 Cr2 N2 159.37(15) . . . . ? N7 Cr1 Cr2 N5 70.19(14) . . . . ? N7 Cr1 Cr2 N8 -20.48(14) . . . . ? N7 Cr1 Cr2 N11 -110.75(15) . . . . ? N7 Cr1 N4 C11 115.69(17) . . . . ? N7 Cr1 N4 C15 -69.12(16) . . . . ? N7 Cr1 N10 C31 -76.05(17) . . . . ? N7 Cr1 N10 C35 106.46(16) . . . . ? N7 Cr1 N13 N14 157.5(3) . . . . ? N7 C21 C22 C23 -0.7(3) . . . . ? N8 Cr2 N2 Cr2A -3.1(5) . . . . ? N8 Cr2 N2 C5 -151.0(11) . . . . ? N8 Cr2 N2 C6 29.9(13) . . . . ? N8 Cr2 N5 Cr2A -86.5(15) . . . . ? N8 Cr2 N5 C15 125.98(16) . . . . ? N8 Cr2 N5 C16 -50.3(2) . . . . ? N8 Cr2 N11 Cr2A 86.6(15) . . . . ? N8 Cr2 N11 C35 -70.50(17) . . . . ? N8 Cr2 N11 C36 117.53(18) . . . . ? N8 Cr2A N5 Cr2 83.0(14) . . . . ? N8 Cr2A N5 C15 118.6(2) . . . . ? N8 Cr2A N5 C16 -63.96(18) . . . . ? N8 Cr2A N11 Cr2 -82.9(14) . . . . ? N8 Cr2A N11 C35 -57.7(2) . . . . ? N8 Cr2A N11 C36 125.37(16) . . . . ? N8 C26 C27 C28 -171.8(2) . . . . ? N9 Co1 Cr2 N2 155.74(13) . . . . ? N9 Co1 Cr2 N5 -115.02(13) . . . . ? N9 Co1 Cr2 N8 -24.37(12) . . . . ? N9 Co1 Cr2 N11 65.83(12) . . . . ? N9 Co1 N6 C16 109.30(16) . . . . ? N9 Co1 N6 C20 -68.05(17) . . . . ? N9 Co1 N12 C36 -62.09(16) . . . . ? N9 Co1 N12 C40 121.48(16) . . . . ? N9 Co1 N16 N17 35.4(2) . . . . ? N9 C26 C27 C28 1.8(3) . . . . ? N10 Cr1 Cr2 N2 -109.19(14) . . . . ? N10 Cr1 Cr2 N5 161.62(15) . . . . ? N10 Cr1 Cr2 N8 70.96(14) . . . . ? N10 Cr1 Cr2 N11 -19.31(14) . . . . ? N10 Cr1 N1 C1 -69.02(16) . . . . ? N10 Cr1 N1 C5 107.59(16) . . . . ? N10 Cr1 N7 C21 112.93(17) . . . . ? N10 Cr1 N7 C25 -70.02(16) . . . . ? N10 Cr1 N13 N14 66.2(3) . . . . ? N10 C31 C32 C33 -3.2(4) . . . . ? N11 Cr2 N2 Cr2A 81.6(14) . . . . ? N11 Cr2 N2 C5 -66.34(17) . . . . ? N11 Cr2 N2 C6 114.57(19) . . . . ? N11 Cr2 N5 Cr2A 1.8(5) . . . . ? N11 Cr2 N5 C15 -145.6(11) . . . . ? N11 Cr2 N5 C16 38.1(12) . . . . ? N11 Cr2 N8 Cr2A -81.6(14) . . . . ? N11 Cr2 N8 C25 125.01(16) . . . . ? N11 Cr2 N8 C26 -48.86(19) . . . . ? N11 Cr2A N2 Cr2 -88.0(15) . . . . ? N11 Cr2A N2 C5 -52.8(2) . . . . ? N11 Cr2A N2 C6 122.07(17) . . . . ? N11 Cr2A N8 Cr2 88.0(15) . . . . ? N11 Cr2A N8 C25 117.3(2) . . . . ? N11 Cr2A N8 C26 -62.13(18) . . . . ? N11 C36 C37 C38 -169.7(2) . . . . ? N12 Co1 Cr2 N8 -114.21(13) . . . . ? N12 Co1 Cr2 N11 -24.00(12) . . . . ? N12 Co1 N3 C6 -66.11(16) . . . . ? N12 Co1 N3 C10 111.19(17) . . . . ? N12 Co1 N9 C26 110.96(16) . . . . ? N12 Co1 N9 C30 -64.58(16) . . . . ? N12 Co1 N16 N17 125.1(2) . . . . ? N12 C36 C37 C38 4.7(3) . . . . ? N13 Cr1 N1 C1 25.65(17) . . . . ? N13 Cr1 N1 C5 -157.74(15) . . . . ? N13 Cr1 N4 C11 26.60(17) . . . . ? N13 Cr1 N4 C15 -158.21(16) . . . . ? N13 Cr1 N7 C21 18.10(17) . . . . ? N13 Cr1 N7 C25 -164.84(16) . . . . ? N13 Cr1 N10 C31 13.16(17) . . . . ? N13 Cr1 N10 C35 -164.32(16) . . . . ? N16 Co1 N3 C6 -156.86(16) . . . . ? N16 Co1 N3 C10 20.45(17) . . . . ? N16 Co1 N6 C16 -156.91(16) . . . . ? N16 Co1 N6 C20 25.74(17) . . . . ? N16 Co1 N9 C26 -158.25(16) . . . . ? N16 Co1 N9 C30 26.21(16) . . . . ? N16 Co1 N12 C36 -155.75(16) . . . . ? N16 Co1 N12 C40 27.82(16) . . . . ? C1 N1 C5 N2 175.38(18) . . . . ? C1 N1 C5 C4 0.5(3) . . . . ? C1 C2 C3 C4 1.0(3) . . . . ? C2 C3 C4 C5 1.9(3) . . . . ? C3 C4 C5 N1 -2.7(3) . . . . ? C3 C4 C5 N2 -176.9(2) . . . . ? C5 N1 C1 C2 2.6(3) . . . . ? C5 N2 C6 N3 158.72(19) . . . . ? C5 N2 C6 C7 -26.0(3) . . . . ? C6 N2 C5 N1 159.55(19) . . . . ? C6 N2 C5 C4 -25.9(3) . . . . ? C6 N3 C10 C9 0.9(3) . . . . ? C6 C7 C8 C9 1.0(3) . . . . ? C7 C8 C9 C10 2.1(3) . . . . ? C8 C9 C10 N3 -3.1(3) . . . . ? C10 N3 C6 N2 177.90(19) . . . . ? C10 N3 C6 C7 2.3(3) . . . . ? C11 N4 C15 N5 174.83(19) . . . . ? C11 N4 C15 C14 -0.3(3) . . . . ? C11 C12 C13 C14 0.4(4) . . . . ? C12 C13 C14 C15 0.9(4) . . . . ? C13 C14 C15 N4 -0.9(3) . . . . ? C13 C14 C15 N5 -175.5(2) . . . . ? C15 N4 C11 C12 1.7(3) . . . . ? C15 N5 C16 N6 158.79(19) . . . . ? C15 N5 C16 C17 -26.6(3) . . . . ? C16 N5 C15 N4 156.2(2) . . . . ? C16 N5 C15 C14 -29.0(3) . . . . ? C16 N6 C20 C19 0.1(3) . . . . ? C16 C17 C18 C19 -1.2(3) . . . . ? C17 C18 C19 C20 -0.4(3) . . . . ? C18 C19 C20 N6 1.0(4) . . . . ? C20 N6 C16 N5 173.17(19) . . . . ? C20 N6 C16 C17 -1.7(3) . . . . ? C21 N7 C25 N8 176.49(18) . . . . ? C21 N7 C25 C24 1.2(3) . . . . ? C21 C22 C23 C24 0.5(3) . . . . ? C22 C23 C24 C25 0.5(3) . . . . ? C23 C24 C25 N7 -1.4(3) . . . . ? C23 C24 C25 N8 -176.1(2) . . . . ? C25 N7 C21 C22 -0.2(3) . . . . ? C25 N8 C26 N9 160.81(19) . . . . ? C25 N8 C26 C27 -25.2(3) . . . . ? C26 N8 C25 N7 154.54(19) . . . . ? C26 N8 C25 C24 -30.4(3) . . . . ? C26 N9 C30 C29 3.3(3) . . . . ? C26 C27 C28 C29 0.4(3) . . . . ? C27 C28 C29 C30 -0.7(3) . . . . ? C28 C29 C30 N9 -1.2(3) . . . . ? C30 N9 C26 N8 170.77(18) . . . . ? C30 N9 C26 C27 -3.6(3) . . . . ? C31 N10 C35 N11 178.99(18) . . . . ? C31 N10 C35 C34 1.8(3) . . . . ? C31 C32 C33 C34 0.6(4) . . . . ? C32 C33 C34 C35 3.0(3) . . . . ? C33 C34 C35 N10 -4.2(3) . . . . ? C33 C34 C35 N11 178.9(2) . . . . ? C35 N10 C31 C32 1.9(3) . . . . ? C35 N11 C36 N12 165.60(18) . . . . ? C35 N11 C36 C37 -19.8(3) . . . . ? C36 N11 C35 N10 156.35(19) . . . . ? C36 N11 C35 C34 -26.6(3) . . . . ? C36 N12 C40 C39 2.8(3) . . . . ? C36 C37 C38 C39 -1.1(3) . . . . ? C37 C38 C39 C40 -1.7(3) . . . . ? C38 C39 C40 N12 0.9(3) . . . . ? C40 N12 C36 N11 169.62(18) . . . . ? C40 N12 C36 C37 -5.4(3) . . . . ? C42 O1 C43 C44 -172.3(2) . . . . ? C43 O1 C42 C41 -178.03(19) . . . . ? #======================================================== # END compound 11(100K) #======================================================== #======================================================== # Compound 11a(296K) #======================================================== data_compound11a(296K) _database_code_depnum_ccdc_archive 'CCDC 864429' #TrackingRef '- combined CIF azides.txt' _audit_creation_method SHELXL-97 _chemical_name_common Cr2Co(dpa)4(N3)2(Et2O) _chemical_melting_point ? _chemical_formula_moiety 'C40 H32 Co Cr2 N18, C4 H10 O' _chemical_formula_sum 'C44 H42 Co Cr2 N18 O' _chemical_formula_weight 1001.89 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' Co Co 0.3494 0.9721 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/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 16.0970(3) _cell_length_b 16.3036(3) _cell_length_c 17.7674(4) _cell_angle_alpha 90.00 _cell_angle_beta 104.6270(10) _cell_angle_gamma 90.00 _cell_volume 4511.74(16) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 9622 _cell_measurement_theta_min 2.3359 _cell_measurement_theta_max 22.9135 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.475 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2060 _exptl_absorpt_coefficient_mu 0.894 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.8873 _exptl_absorpt_correction_T_max 0.9360 _exptl_absorpt_process_details ; SADABS (Bruker-AXS, 2007) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'micro-focus sealed tube' _diffrn_radiation_monochromator 'mirror optics' _diffrn_measurement_device_type 'Bruker SMART APEX2 area detector' _diffrn_measurement_method '0.60\% \w and 0.6\% \f scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 80208 _diffrn_reflns_av_R_equivalents 0.0648 _diffrn_reflns_av_sigmaI/netI 0.0352 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.31 _diffrn_reflns_theta_max 26.47 _reflns_number_total 9290 _reflns_number_gt 6261 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'SAINT Ver. 7.24A (Bruker-AXS, 2007)' _computing_data_collection 'APEX2 Ver. 2.1-4 (Bruker-AXS, 2009)' _computing_data_reduction 'SAINT Ver. 7.24A' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXTL, OLEX2 (Dolomanov et al., 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _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^)+(0.0364P)^2^+4.2901P] 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 undef _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9290 _refine_ls_number_parameters 594 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0727 _refine_ls_R_factor_gt 0.0402 _refine_ls_wR_factor_ref 0.1072 _refine_ls_wR_factor_gt 0.0924 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cr1A Cr 0.34134(13) 0.06944(13) 0.18148(12) 0.0310(7) Uiso 0.43 1 d P A 2 Co1A Co 0.12966(11) -0.01588(11) 0.29641(10) 0.0395(6) Uiso 0.43 1 d P A 2 Cr2A Cr 0.25065(9) 0.02938(9) 0.23162(8) 0.0325(4) Uiso 0.43 1 d P A 2 Co1 Co 0.35002(9) 0.06936(9) 0.17412(8) 0.0380(5) Uiso 0.57 1 d P A 1 Cr2 Cr 0.23542(7) 0.02411(7) 0.24132(6) 0.0307(3) Uiso 0.57 1 d P A 1 Cr1 Cr 0.14316(10) -0.01587(10) 0.29254(9) 0.0383(5) Uiso 0.57 1 d P A 1 N11 N 0.31205(15) 0.07458(14) 0.33832(13) 0.0375(5) Uani 1 1 d . . . N5 N 0.17609(15) -0.02081(15) 0.13423(13) 0.0372(5) Uani 1 1 d . . . N10 N 0.42808(15) 0.06546(15) 0.28580(14) 0.0403(6) Uani 1 1 d . . . N8 N 0.30401(15) -0.08154(14) 0.26230(14) 0.0365(5) Uani 1 1 d . . . N3 N 0.05939(15) 0.07576(15) 0.22735(14) 0.0401(6) Uani 1 1 d . . . N13 N 0.44705(17) 0.10791(19) 0.12576(18) 0.0573(7) Uani 1 1 d . . . N16 N 0.03292(19) -0.0551(2) 0.34089(18) 0.0614(8) Uani 1 1 d . . . N7 N 0.37402(15) -0.05272(15) 0.16747(13) 0.0384(6) Uani 1 1 d . . . N6 N 0.10165(15) -0.09995(15) 0.20161(14) 0.0392(6) Uani 1 1 d . . . N4 N 0.25217(15) 0.06558(14) 0.07437(14) 0.0383(5) Uani 1 1 d . . . N2 N 0.18271(15) 0.13479(14) 0.20949(13) 0.0374(5) Uani 1 1 d . . . C35 C 0.39938(19) 0.07334(17) 0.35133(17) 0.0390(7) Uani 1 1 d . A . N1 N 0.31146(15) 0.18739(15) 0.19930(13) 0.0395(6) Uani 1 1 d . . . N12 N 0.18931(16) 0.06899(15) 0.38209(14) 0.0420(6) Uani 1 1 d . . . C26 C 0.29809(19) -0.12111(17) 0.32840(16) 0.0383(7) Uani 1 1 d . A . C15 C 0.18114(18) 0.01818(18) 0.06743(17) 0.0383(7) Uani 1 1 d . A . N17 N 0.01988(16) -0.08829(17) 0.39498(17) 0.0476(6) Uani 1 1 d . A . N9 N 0.22823(15) -0.10091(15) 0.35420(14) 0.0396(6) Uani 1 1 d . . . C36 C 0.2699(2) 0.09982(18) 0.39240(16) 0.0403(7) Uani 1 1 d . A . C16 C 0.12710(18) -0.08908(18) 0.13501(17) 0.0393(7) Uani 1 1 d . A . C6 C 0.09519(18) 0.13805(18) 0.19507(16) 0.0384(7) Uani 1 1 d . A . C7 C 0.0426(2) 0.1950(2) 0.14658(18) 0.0466(8) Uani 1 1 d . . . H7 H 0.0669 0.2365 0.1233 0.056 Uiso 1 1 calc R A . C34 C 0.4600(2) 0.0729(2) 0.42460(19) 0.0531(8) Uani 1 1 d . . . H34 H 0.4420 0.0814 0.4698 0.064 Uiso 1 1 calc R A . C27 C 0.3600(2) -0.17427(19) 0.37316(18) 0.0477(8) Uani 1 1 d . . . H27 H 0.4093 -0.1866 0.3571 0.057 Uiso 1 1 calc R A . N14 N 0.45540(16) 0.16067(19) 0.08485(17) 0.0524(7) Uani 1 1 d . A . C25 C 0.35126(18) -0.11038(18) 0.21374(17) 0.0383(7) Uani 1 1 d . A . C14 C 0.1172(2) 0.0174(2) -0.00282(18) 0.0493(8) Uani 1 1 d . . . H14 H 0.0696 -0.0166 -0.0085 0.059 Uiso 1 1 calc R A . C30 C 0.2192(2) -0.1340(2) 0.42160(18) 0.0488(8) Uani 1 1 d . A . H30 H 0.1719 -0.1188 0.4394 0.059 Uiso 1 1 calc R . . C31 C 0.51228(19) 0.0514(2) 0.2925(2) 0.0495(8) Uani 1 1 d . A . H31 H 0.5305 0.0440 0.2473 0.059 Uiso 1 1 calc R . . C24 C 0.3716(2) -0.1930(2) 0.20534(19) 0.0512(8) Uani 1 1 d . . . H24 H 0.3536 -0.2330 0.2350 0.061 Uiso 1 1 calc R A . C17 C 0.1075(2) -0.1485(2) 0.07618(19) 0.0533(9) Uani 1 1 d . . . H17 H 0.1258 -0.1414 0.0310 0.064 Uiso 1 1 calc R A . C21 C 0.4182(2) -0.0768(2) 0.11592(19) 0.0509(8) Uani 1 1 d . A . H21 H 0.4327 -0.0372 0.0837 0.061 Uiso 1 1 calc R . . C37 C 0.3013(2) 0.1568(2) 0.45185(19) 0.0532(8) Uani 1 1 d . . . H37 H 0.3544 0.1816 0.4566 0.064 Uiso 1 1 calc R A . C5 C 0.23216(19) 0.20310(18) 0.20952(17) 0.0402(7) Uani 1 1 d . A . C28 C 0.3482(2) -0.2078(2) 0.43978(19) 0.0586(9) Uani 1 1 d . A . H28 H 0.3888 -0.2437 0.4686 0.070 Uiso 1 1 calc R . . C32 C 0.5718(2) 0.0476(2) 0.3619(2) 0.0613(10) Uani 1 1 d . . . H32 H 0.6291 0.0369 0.3642 0.074 Uiso 1 1 calc R A . C1 C 0.3684(2) 0.2495(2) 0.20818(19) 0.0511(8) Uani 1 1 d . A . H1 H 0.4233 0.2379 0.2031 0.061 Uiso 1 1 calc R . . C10 C -0.0264(2) 0.0724(2) 0.21288(19) 0.0492(8) Uani 1 1 d . A . H10 H -0.0507 0.0300 0.2352 0.059 Uiso 1 1 calc R . . C33 C 0.5449(2) 0.0600(2) 0.4288(2) 0.0617(10) Uani 1 1 d . A . H33 H 0.5847 0.0596 0.4769 0.074 Uiso 1 1 calc R . . C19 C 0.0356(2) -0.2275(2) 0.1531(2) 0.0647(10) Uani 1 1 d . . . H19 H 0.0040 -0.2734 0.1602 0.078 Uiso 1 1 calc R A . C13 C 0.1249(2) 0.0664(2) -0.06275(19) 0.0556(9) Uani 1 1 d . A . H13 H 0.0818 0.0669 -0.1088 0.067 Uiso 1 1 calc R . . C23 C 0.4175(2) -0.2147(2) 0.1539(2) 0.0598(9) Uani 1 1 d . A . H23 H 0.4319 -0.2694 0.1492 0.072 Uiso 1 1 calc R . . C29 C 0.2761(2) -0.1885(2) 0.46470(19) 0.0576(9) Uani 1 1 d . . . H29 H 0.2665 -0.2119 0.5095 0.069 Uiso 1 1 calc R A . C9 C -0.0802(2) 0.1275(2) 0.1674(2) 0.0566(9) Uani 1 1 d . . . H9 H -0.1393 0.1232 0.1596 0.068 Uiso 1 1 calc R A . C38 C 0.2530(3) 0.1759(2) 0.5031(2) 0.0643(10) Uani 1 1 d . A . H38 H 0.2749 0.2113 0.5444 0.077 Uiso 1 1 calc R . . C11 C 0.2574(2) 0.1121(2) 0.01309(18) 0.0480(8) Uani 1 1 d . A . H11 H 0.3062 0.1442 0.0179 0.058 Uiso 1 1 calc R . . C4 C 0.2103(2) 0.2831(2) 0.2261(2) 0.0553(9) Uani 1 1 d . . . H4 H 0.1559 0.2942 0.2326 0.066 Uiso 1 1 calc R A . C12 C 0.1962(2) 0.1153(2) -0.0553(2) 0.0595(9) Uani 1 1 d . . . H12 H 0.2023 0.1492 -0.0956 0.071 Uiso 1 1 calc R A . C8 C -0.0447(2) 0.1898(2) 0.1333(2) 0.0547(9) Uani 1 1 d . A . H8 H -0.0799 0.2279 0.1015 0.066 Uiso 1 1 calc R . . C40 C 0.1431(2) 0.0919(2) 0.4324(2) 0.0541(8) Uani 1 1 d . A . H40 H 0.0877 0.0714 0.4246 0.065 Uiso 1 1 calc R . . C39 C 0.1728(3) 0.1430(2) 0.4937(2) 0.0673(11) Uani 1 1 d . . . H39 H 0.1396 0.1553 0.5281 0.081 Uiso 1 1 calc R A . N15 N 0.4635(2) 0.2147(3) 0.0443(2) 0.0869(12) Uani 1 1 d . . . C18 C 0.0618(2) -0.2166(2) 0.0850(2) 0.0641(10) Uani 1 1 d . A . H18 H 0.0482 -0.2557 0.0457 0.077 Uiso 1 1 calc R . . C22 C 0.4429(2) -0.1557(2) 0.1086(2) 0.0576(9) Uani 1 1 d . . . H22 H 0.4757 -0.1694 0.0742 0.069 Uiso 1 1 calc R A . N18 N 0.0060(2) -0.1211(2) 0.4478(2) 0.0804(10) Uani 1 1 d . . . C2 C 0.3503(3) 0.3282(2) 0.2242(2) 0.0653(10) Uani 1 1 d . . . H2 H 0.3913 0.3694 0.2292 0.078 Uiso 1 1 calc R A . C20 C 0.0574(2) -0.1690(2) 0.2090(2) 0.0513(8) Uani 1 1 d . A . H20 H 0.0411 -0.1767 0.2552 0.062 Uiso 1 1 calc R . . C3 C 0.2693(3) 0.3448(2) 0.2327(2) 0.0676(11) Uani 1 1 d . A . H3 H 0.2547 0.3981 0.2430 0.081 Uiso 1 1 calc R . . O1 O 0.25791(18) 0.55721(17) 0.25394(17) 0.0760(8) Uani 1 1 d . . . C41 C 0.1662(3) 0.5530(4) 0.1270(3) 0.1037(17) Uani 1 1 d . . . H41A H 0.1342 0.5865 0.0853 0.156 Uiso 1 1 calc R . . H41B H 0.1273 0.5216 0.1485 0.156 Uiso 1 1 calc R . . H41C H 0.2028 0.5165 0.1076 0.156 Uiso 1 1 calc R . . C42 C 0.2195(3) 0.6062(3) 0.1885(3) 0.0788(12) Uani 1 1 d . . . H42A H 0.2637 0.6331 0.1691 0.095 Uiso 1 1 calc R . . H42B H 0.1839 0.6481 0.2033 0.095 Uiso 1 1 calc R . . C43 C 0.3129(3) 0.6005(3) 0.3148(3) 0.0739(12) Uani 1 1 d . . . H43A H 0.2827 0.6471 0.3290 0.089 Uiso 1 1 calc R . . H43B H 0.3617 0.6209 0.2978 0.089 Uiso 1 1 calc R . . C44 C 0.3430(3) 0.5466(4) 0.3830(3) 0.119(2) Uani 1 1 d . . . H44A H 0.3719 0.4999 0.3685 0.179 Uiso 1 1 calc R . . H44B H 0.2948 0.5285 0.4012 0.179 Uiso 1 1 calc R . . H44C H 0.3820 0.5764 0.4236 0.179 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 N11 0.0409(13) 0.0397(14) 0.0306(12) -0.0013(10) 0.0068(10) -0.0026(11) N5 0.0387(13) 0.0385(14) 0.0338(13) -0.0022(11) 0.0081(10) -0.0063(11) N10 0.0371(13) 0.0376(14) 0.0452(15) 0.0026(11) 0.0086(11) -0.0044(11) N8 0.0372(13) 0.0326(13) 0.0404(14) 0.0016(10) 0.0111(11) 0.0013(10) N3 0.0375(13) 0.0444(15) 0.0389(14) -0.0029(11) 0.0105(11) 0.0004(11) N13 0.0469(16) 0.0627(19) 0.0657(19) 0.0164(16) 0.0205(14) -0.0007(14) N16 0.0539(17) 0.078(2) 0.0561(18) 0.0178(16) 0.0206(15) 0.0030(15) N7 0.0386(13) 0.0408(14) 0.0355(13) -0.0030(11) 0.0086(11) -0.0024(11) N6 0.0384(13) 0.0360(13) 0.0420(14) 0.0045(11) 0.0079(11) -0.0049(11) N4 0.0385(13) 0.0376(13) 0.0392(14) 0.0022(11) 0.0106(11) -0.0009(11) N2 0.0372(13) 0.0340(13) 0.0403(14) 0.0031(10) 0.0084(11) 0.0010(10) C35 0.0442(16) 0.0303(15) 0.0399(16) 0.0017(13) 0.0059(13) -0.0054(13) N1 0.0402(14) 0.0415(14) 0.0348(13) 0.0048(11) 0.0059(11) -0.0062(11) N12 0.0483(15) 0.0405(14) 0.0394(14) 0.0014(11) 0.0150(12) 0.0014(12) C26 0.0451(17) 0.0335(16) 0.0337(15) -0.0009(12) 0.0053(13) -0.0024(13) C15 0.0392(16) 0.0375(16) 0.0379(16) -0.0042(13) 0.0093(13) -0.0012(13) N17 0.0445(15) 0.0473(16) 0.0537(17) 0.0008(14) 0.0173(13) -0.0033(12) N9 0.0419(14) 0.0389(14) 0.0365(13) 0.0043(11) 0.0070(11) -0.0055(11) C36 0.0522(18) 0.0369(16) 0.0315(15) 0.0034(13) 0.0098(13) 0.0015(14) C16 0.0352(15) 0.0389(17) 0.0403(16) 0.0008(13) 0.0028(13) -0.0032(13) C6 0.0428(16) 0.0371(16) 0.0359(16) -0.0039(13) 0.0110(13) 0.0021(13) C7 0.0485(18) 0.0476(19) 0.0434(18) 0.0039(14) 0.0108(14) 0.0082(15) C34 0.0516(19) 0.056(2) 0.0436(18) 0.0051(16) -0.0020(15) -0.0053(16) C27 0.0532(19) 0.0468(19) 0.0419(18) 0.0012(15) 0.0096(15) 0.0091(15) N14 0.0387(15) 0.066(2) 0.0562(18) 0.0043(16) 0.0185(13) -0.0077(14) C25 0.0369(15) 0.0353(16) 0.0385(16) -0.0031(13) 0.0019(13) 0.0003(12) C14 0.0457(17) 0.0504(19) 0.0461(18) 0.0013(15) 0.0010(14) -0.0068(15) C30 0.0489(18) 0.057(2) 0.0401(18) 0.0056(15) 0.0106(15) -0.0055(16) C31 0.0393(17) 0.050(2) 0.059(2) 0.0055(16) 0.0122(15) -0.0025(14) C24 0.062(2) 0.0386(18) 0.051(2) -0.0024(15) 0.0112(16) 0.0050(16) C17 0.063(2) 0.049(2) 0.0445(19) -0.0069(15) 0.0073(16) -0.0130(17) C21 0.0548(19) 0.055(2) 0.0449(18) -0.0082(16) 0.0168(15) -0.0028(16) C37 0.067(2) 0.048(2) 0.0436(18) -0.0070(15) 0.0115(16) -0.0087(17) C5 0.0477(17) 0.0339(16) 0.0367(16) 0.0053(13) 0.0066(13) -0.0014(13) C28 0.069(2) 0.056(2) 0.045(2) 0.0127(16) 0.0032(17) 0.0118(18) C32 0.0390(18) 0.064(2) 0.074(3) 0.015(2) 0.0008(18) -0.0043(16) C1 0.0531(19) 0.051(2) 0.0477(19) 0.0016(15) 0.0091(15) -0.0151(16) C10 0.0411(17) 0.060(2) 0.0474(19) -0.0046(16) 0.0132(14) -0.0042(15) C33 0.051(2) 0.062(2) 0.058(2) 0.0096(18) -0.0113(17) -0.0121(17) C19 0.074(2) 0.044(2) 0.069(3) 0.0011(18) 0.006(2) -0.0187(18) C13 0.062(2) 0.057(2) 0.0398(18) 0.0064(16) -0.0015(16) 0.0020(18) C23 0.070(2) 0.048(2) 0.058(2) -0.0134(17) 0.0105(19) 0.0126(18) C29 0.066(2) 0.062(2) 0.0419(19) 0.0166(17) 0.0089(17) -0.0010(18) C9 0.0373(17) 0.075(3) 0.055(2) -0.0078(19) 0.0063(15) 0.0067(17) C38 0.098(3) 0.053(2) 0.045(2) -0.0143(17) 0.023(2) -0.006(2) C11 0.0489(18) 0.0483(19) 0.0469(19) 0.0091(15) 0.0122(15) -0.0038(15) C4 0.059(2) 0.0406(19) 0.063(2) -0.0015(16) 0.0111(17) 0.0040(16) C12 0.070(2) 0.059(2) 0.046(2) 0.0126(17) 0.0076(17) -0.0031(19) C8 0.0473(19) 0.060(2) 0.051(2) -0.0034(17) 0.0035(16) 0.0179(17) C40 0.060(2) 0.050(2) 0.057(2) -0.0006(17) 0.0252(17) 0.0016(16) C39 0.089(3) 0.061(2) 0.063(2) -0.0123(19) 0.039(2) 0.000(2) N15 0.072(2) 0.102(3) 0.094(3) 0.037(2) 0.035(2) -0.008(2) C18 0.082(3) 0.046(2) 0.057(2) -0.0111(17) 0.003(2) -0.0141(19) C22 0.059(2) 0.064(2) 0.054(2) -0.0175(18) 0.0221(17) 0.0007(18) N18 0.082(2) 0.089(3) 0.080(2) 0.030(2) 0.039(2) -0.001(2) C2 0.072(3) 0.046(2) 0.074(3) -0.0010(18) 0.010(2) -0.0216(19) C20 0.0524(19) 0.0435(19) 0.055(2) 0.0116(16) 0.0072(16) -0.0097(15) C3 0.088(3) 0.0327(18) 0.075(3) -0.0047(17) 0.008(2) -0.0072(19) O1 0.0794(19) 0.0579(16) 0.085(2) -0.0040(15) 0.0105(16) -0.0046(14) C41 0.087(3) 0.138(5) 0.079(3) 0.010(3) 0.008(3) -0.015(3) C42 0.074(3) 0.078(3) 0.090(3) 0.007(3) 0.031(2) 0.014(2) C43 0.059(2) 0.076(3) 0.092(3) -0.019(2) 0.029(2) -0.014(2) C44 0.098(4) 0.152(5) 0.095(4) 0.018(4) -0.001(3) -0.043(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 Cr1A Cr2A 2.002(3) . ? Cr1A N10 2.020(3) . ? Cr1A N1 2.026(3) . ? Cr1A N4 2.075(3) . ? Cr1A N7 2.091(3) . ? Cr1A N13 2.263(3) . ? Co1A N16 2.020(3) . ? Co1A N3 2.078(3) . ? Co1A N12 2.101(3) . ? Co1A N6 2.130(3) . ? Co1A N9 2.161(3) . ? Co1A Cr2A 2.607(2) . ? Cr2A N5 2.014(3) . ? Cr2A N8 2.017(3) . ? Cr2A N2 2.022(3) . ? Cr2A N11 2.041(3) . ? Co1 N7 2.037(3) . ? Co1 N4 2.053(3) . ? Co1 N13 2.062(3) . ? Co1 N10 2.064(3) . ? Co1 N1 2.104(3) . ? Co1 Cr2 2.5467(18) . ? Cr2 N2 2.013(3) . ? Cr2 N11 2.024(2) . ? Cr2 N8 2.029(2) . ? Cr2 Cr1 2.0349(19) . ? Cr2 N5 2.037(2) . ? Cr1 N9 2.059(3) . ? Cr1 N6 2.095(3) . ? Cr1 N12 2.098(3) . ? Cr1 N3 2.145(3) . ? Cr1 N16 2.251(3) . ? N11 C35 1.366(4) . ? N11 C36 1.372(4) . ? N5 C16 1.366(4) . ? N5 C15 1.367(4) . ? N10 C31 1.350(4) . ? N10 C35 1.363(4) . ? N8 C26 1.364(4) . ? N8 C25 1.369(4) . ? N3 C10 1.341(4) . ? N3 C6 1.363(4) . ? N13 N14 1.156(4) . ? N16 N17 1.167(4) . ? N7 C21 1.352(4) . ? N7 C25 1.359(4) . ? N6 C20 1.356(4) . ? N6 C16 1.358(4) . ? N4 C11 1.347(4) . ? N4 C15 1.360(4) . ? N2 C6 1.368(4) . ? N2 C5 1.369(4) . ? C35 C34 1.416(4) . ? N1 C1 1.348(4) . ? N1 C5 1.358(4) . ? N12 C40 1.352(4) . ? N12 C36 1.359(4) . ? C26 N9 1.358(4) . ? C26 C27 1.406(4) . ? C15 C14 1.403(4) . ? N17 N18 1.150(4) . ? N9 C30 1.354(4) . ? C36 C37 1.402(4) . ? C16 C17 1.401(4) . ? C6 C7 1.398(4) . ? C7 C8 1.368(4) . ? C34 C33 1.367(5) . ? C27 C28 1.360(4) . ? N14 N15 1.166(4) . ? C25 C24 1.404(4) . ? C14 C13 1.362(4) . ? C30 C29 1.363(4) . ? C31 C32 1.358(5) . ? C24 C23 1.360(5) . ? C17 C18 1.363(5) . ? C21 C22 1.363(5) . ? C37 C38 1.374(5) . ? C5 C4 1.402(4) . ? C28 C29 1.379(5) . ? C32 C33 1.378(5) . ? C1 C2 1.361(5) . ? C10 C9 1.362(5) . ? C19 C20 1.358(5) . ? C19 C18 1.390(5) . ? C13 C12 1.375(5) . ? C23 C22 1.381(5) . ? C9 C8 1.377(5) . ? C38 C39 1.369(5) . ? C11 C12 1.358(4) . ? C4 C3 1.369(5) . ? C40 C39 1.358(5) . ? C2 C3 1.376(5) . ? O1 C43 1.402(5) . ? O1 C42 1.417(5) . ? C41 C42 1.486(6) . ? C43 C44 1.475(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 Cr2A Cr1A N10 89.65(11) . . ? Cr2A Cr1A N1 90.67(11) . . ? N10 Cr1A N1 91.34(13) . . ? Cr2A Cr1A N4 89.14(11) . . ? N10 Cr1A N4 176.42(15) . . ? N1 Cr1A N4 92.04(12) . . ? Cr2A Cr1A N7 88.62(11) . . ? N10 Cr1A N7 86.69(12) . . ? N1 Cr1A N7 177.91(15) . . ? N4 Cr1A N7 89.91(12) . . ? Cr2A Cr1A N13 176.91(15) . . ? N10 Cr1A N13 89.34(13) . . ? N1 Cr1A N13 92.27(13) . . ? N4 Cr1A N13 91.69(13) . . ? N7 Cr1A N13 88.41(13) . . ? N16 Co1A N3 95.76(13) . . ? N16 Co1A N12 100.46(14) . . ? N3 Co1A N12 92.03(12) . . ? N16 Co1A N6 94.32(13) . . ? N3 Co1A N6 91.19(11) . . ? N12 Co1A N6 164.47(13) . . ? N16 Co1A N9 99.02(13) . . ? N3 Co1A N9 165.19(13) . . ? N12 Co1A N9 86.09(11) . . ? N6 Co1A N9 86.92(11) . . ? N16 Co1A Cr2A 176.54(13) . . ? N3 Co1A Cr2A 83.78(9) . . ? N12 Co1A Cr2A 82.99(9) . . ? N6 Co1A Cr2A 82.27(9) . . ? N9 Co1A Cr2A 81.41(9) . . ? Cr1A Cr2A N5 95.37(11) . . ? Cr1A Cr2A N8 95.98(11) . . ? N5 Cr2A N8 89.35(11) . . ? Cr1A Cr2A N2 93.18(11) . . ? N5 Cr2A N2 90.15(11) . . ? N8 Cr2A N2 170.83(13) . . ? Cr1A Cr2A N11 93.38(10) . . ? N5 Cr2A N11 171.25(13) . . ? N8 Cr2A N11 89.96(11) . . ? N2 Cr2A N11 89.14(11) . . ? Cr1A Cr2A Co1A 177.33(10) . . ? N5 Cr2A Co1A 85.11(9) . . ? N8 Cr2A Co1A 86.65(9) . . ? N2 Cr2A Co1A 84.19(9) . . ? N11 Cr2A Co1A 86.13(9) . . ? N7 Co1 N4 92.06(11) . . ? N7 Co1 N13 95.68(12) . . ? N4 Co1 N13 98.40(12) . . ? N7 Co1 N10 86.98(11) . . ? N4 Co1 N10 167.65(12) . . ? N13 Co1 N10 93.94(12) . . ? N7 Co1 N1 167.54(12) . . ? N4 Co1 N1 90.45(11) . . ? N13 Co1 N1 96.03(12) . . ? N10 Co1 N1 87.96(11) . . ? N7 Co1 Cr2 85.10(9) . . ? N4 Co1 Cr2 84.69(8) . . ? N13 Co1 Cr2 176.78(11) . . ? N10 Co1 Cr2 82.96(8) . . ? N1 Co1 Cr2 82.98(8) . . ? N2 Cr2 N11 89.87(10) . . ? N2 Cr2 N8 169.61(11) . . ? N11 Cr2 N8 90.14(10) . . ? N2 Cr2 Cr1 96.28(9) . . ? N11 Cr2 Cr1 96.10(9) . . ? N8 Cr2 Cr1 94.05(9) . . ? N2 Cr2 N5 89.71(10) . . ? N11 Cr2 N5 169.31(11) . . ? N8 Cr2 N5 88.36(10) . . ? Cr1 Cr2 N5 94.56(9) . . ? N2 Cr2 Co1 84.97(8) . . ? N11 Cr2 Co1 85.61(8) . . ? N8 Cr2 Co1 84.67(8) . . ? Cr1 Cr2 Co1 177.87(8) . . ? N5 Cr2 Co1 83.71(8) . . ? Cr2 Cr1 N9 89.50(9) . . ? Cr2 Cr1 N6 89.51(9) . . ? N9 Cr1 N6 90.54(11) . . ? Cr2 Cr1 N12 88.24(9) . . ? N9 Cr1 N12 88.85(11) . . ? N6 Cr1 N12 177.67(13) . . ? Cr2 Cr1 N3 88.04(9) . . ? N9 Cr1 N3 177.40(13) . . ? N6 Cr1 N3 90.27(11) . . ? N12 Cr1 N3 90.24(11) . . ? Cr2 Cr1 N16 175.18(12) . . ? N9 Cr1 N16 95.04(12) . . ? N6 Cr1 N16 88.83(12) . . ? N12 Cr1 N16 93.47(12) . . ? N3 Cr1 N16 87.45(11) . . ? C35 N11 C36 123.8(2) . . ? C35 N11 Cr2 121.21(19) . . ? C36 N11 Cr2 114.53(19) . . ? C35 N11 Cr2A 112.84(19) . . ? C36 N11 Cr2A 123.31(19) . . ? C16 N5 C15 123.3(2) . . ? C16 N5 Cr2A 122.87(19) . . ? C15 N5 Cr2A 113.82(19) . . ? C16 N5 Cr2 114.77(19) . . ? C15 N5 Cr2 121.81(19) . . ? C31 N10 C35 119.3(3) . . ? C31 N10 Cr1A 122.2(2) . . ? C35 N10 Cr1A 118.4(2) . . ? C31 N10 Co1 116.4(2) . . ? C35 N10 Co1 124.26(19) . . ? C26 N8 C25 123.4(2) . . ? C26 N8 Cr2A 122.6(2) . . ? C25 N8 Cr2A 113.82(19) . . ? C26 N8 Cr2 113.99(19) . . ? C25 N8 Cr2 122.60(19) . . ? C10 N3 C6 118.3(3) . . ? C10 N3 Co1A 117.7(2) . . ? C6 N3 Co1A 123.99(19) . . ? C10 N3 Cr1 123.5(2) . . ? C6 N3 Cr1 118.09(19) . . ? N14 N13 Co1 135.2(3) . . ? N14 N13 Cr1A 134.5(3) . . ? N17 N16 Co1A 141.8(3) . . ? N17 N16 Cr1 140.3(3) . . ? C21 N7 C25 118.6(3) . . ? C21 N7 Co1 117.5(2) . . ? C25 N7 Co1 123.8(2) . . ? C21 N7 Cr1A 123.2(2) . . ? C25 N7 Cr1A 118.2(2) . . ? C20 N6 C16 118.3(3) . . ? C20 N6 Cr1 122.7(2) . . ? C16 N6 Cr1 118.61(19) . . ? C20 N6 Co1A 117.9(2) . . ? C16 N6 Co1A 123.71(19) . . ? C11 N4 C15 118.0(3) . . ? C11 N4 Co1 119.4(2) . . ? C15 N4 Co1 122.66(19) . . ? C11 N4 Cr1A 123.7(2) . . ? C15 N4 Cr1A 118.1(2) . . ? C6 N2 C5 122.7(2) . . ? C6 N2 Cr2 115.36(19) . . ? C5 N2 Cr2 121.70(19) . . ? C6 N2 Cr2A 123.39(19) . . ? C5 N2 Cr2A 113.94(19) . . ? N10 C35 N11 114.4(2) . . ? N10 C35 C34 118.8(3) . . ? N11 C35 C34 126.6(3) . . ? C1 N1 C5 118.5(3) . . ? C1 N1 Cr1A 123.4(2) . . ? C5 N1 Cr1A 117.9(2) . . ? C1 N1 Co1 118.9(2) . . ? C5 N1 Co1 122.58(19) . . ? C40 N12 C36 118.3(3) . . ? C40 N12 Cr1 122.4(2) . . ? C36 N12 Cr1 119.3(2) . . ? C40 N12 Co1A 115.7(2) . . ? C36 N12 Co1A 125.9(2) . . ? N9 C26 N8 114.8(2) . . ? N9 C26 C27 119.2(3) . . ? N8 C26 C27 125.8(3) . . ? N4 C15 N5 114.8(2) . . ? N4 C15 C14 119.8(3) . . ? N5 C15 C14 125.2(3) . . ? N18 N17 N16 179.2(4) . . ? C30 N9 C26 119.0(3) . . ? C30 N9 Cr1 122.3(2) . . ? C26 N9 Cr1 118.68(19) . . ? C30 N9 Co1A 116.5(2) . . ? C26 N9 Co1A 124.50(19) . . ? N12 C36 N11 114.8(3) . . ? N12 C36 C37 119.8(3) . . ? N11 C36 C37 125.3(3) . . ? N6 C16 N5 114.6(3) . . ? N6 C16 C17 120.0(3) . . ? N5 C16 C17 125.2(3) . . ? N3 C6 N2 114.6(2) . . ? N3 C6 C7 120.0(3) . . ? N2 C6 C7 125.2(3) . . ? C8 C7 C6 120.1(3) . . ? C33 C34 C35 119.9(3) . . ? C28 C27 C26 120.3(3) . . ? N13 N14 N15 179.1(4) . . ? N7 C25 N8 114.9(2) . . ? N7 C25 C24 119.6(3) . . ? N8 C25 C24 125.3(3) . . ? C13 C14 C15 119.9(3) . . ? N9 C30 C29 123.4(3) . . ? N10 C31 C32 123.4(3) . . ? C23 C24 C25 120.2(3) . . ? C18 C17 C16 120.2(3) . . ? N7 C21 C22 123.7(3) . . ? C38 C37 C36 119.5(3) . . ? N1 C5 N2 114.4(3) . . ? N1 C5 C4 119.8(3) . . ? N2 C5 C4 125.5(3) . . ? C27 C28 C29 120.1(3) . . ? C31 C32 C33 118.2(3) . . ? N1 C1 C2 123.8(3) . . ? N3 C10 C9 123.8(3) . . ? C34 C33 C32 120.2(3) . . ? C20 C19 C18 117.9(3) . . ? C14 C13 C12 120.2(3) . . ? C24 C23 C22 120.1(3) . . ? C30 C29 C28 117.9(3) . . ? C10 C9 C8 118.4(3) . . ? C39 C38 C37 120.3(3) . . ? N4 C11 C12 124.5(3) . . ? C3 C4 C5 119.8(3) . . ? C11 C12 C13 117.6(3) . . ? C7 C8 C9 119.5(3) . . ? N12 C40 C39 124.0(3) . . ? C40 C39 C38 117.9(3) . . ? C17 C18 C19 119.7(3) . . ? C21 C22 C23 117.8(3) . . ? C1 C2 C3 117.9(3) . . ? N6 C20 C19 123.9(3) . . ? C4 C3 C2 120.1(3) . . ? C43 O1 C42 114.1(3) . . ? O1 C42 C41 109.0(4) . . ? O1 C43 C44 110.3(4) . . ? 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 N10 Cr1A Cr2A N5 -154.64(12) . . . . ? N1 Cr1A Cr2A N5 114.03(12) . . . . ? N4 Cr1A Cr2A N5 21.99(12) . . . . ? N7 Cr1A Cr2A N5 -67.94(12) . . . . ? N10 Cr1A Cr2A N8 -64.73(12) . . . . ? N1 Cr1A Cr2A N8 -156.07(12) . . . . ? N4 Cr1A Cr2A N8 111.90(12) . . . . ? N7 Cr1A Cr2A N8 21.96(12) . . . . ? N10 Cr1A Cr2A N2 114.91(12) . . . . ? N1 Cr1A Cr2A N2 23.57(12) . . . . ? N4 Cr1A Cr2A N2 -68.46(12) . . . . ? N7 Cr1A Cr2A N2 -158.39(11) . . . . ? N10 Cr1A Cr2A N11 25.59(12) . . . . ? N1 Cr1A Cr2A N11 -65.75(12) . . . . ? N4 Cr1A Cr2A N11 -157.78(12) . . . . ? N7 Cr1A Cr2A N11 112.28(11) . . . . ? N3 Co1A Cr2A N5 -69.81(11) . . . . ? N12 Co1A Cr2A N5 -162.63(12) . . . . ? N6 Co1A Cr2A N5 22.25(11) . . . . ? N9 Co1A Cr2A N5 110.29(11) . . . . ? N3 Co1A Cr2A N8 -159.44(11) . . . . ? N12 Co1A Cr2A N8 107.74(11) . . . . ? N6 Co1A Cr2A N8 -67.38(11) . . . . ? N9 Co1A Cr2A N8 20.66(11) . . . . ? N3 Co1A Cr2A N2 20.85(11) . . . . ? N12 Co1A Cr2A N2 -71.98(11) . . . . ? N6 Co1A Cr2A N2 112.90(11) . . . . ? N9 Co1A Cr2A N2 -159.06(11) . . . . ? N3 Co1A Cr2A N11 110.37(11) . . . . ? N12 Co1A Cr2A N11 17.55(11) . . . . ? N6 Co1A Cr2A N11 -157.57(11) . . . . ? N9 Co1A Cr2A N11 -69.54(11) . . . . ? N7 Co1 Cr2 N2 -158.71(11) . . . . ? N4 Co1 Cr2 N2 -66.18(10) . . . . ? N10 Co1 Cr2 N2 113.73(11) . . . . ? N1 Co1 Cr2 N2 24.93(10) . . . . ? N7 Co1 Cr2 N11 111.03(10) . . . . ? N4 Co1 Cr2 N11 -156.43(11) . . . . ? N10 Co1 Cr2 N11 23.48(11) . . . . ? N1 Co1 Cr2 N11 -65.33(10) . . . . ? N7 Co1 Cr2 N8 20.48(10) . . . . ? N4 Co1 Cr2 N8 113.02(11) . . . . ? N10 Co1 Cr2 N8 -67.07(10) . . . . ? N1 Co1 Cr2 N8 -155.87(10) . . . . ? N7 Co1 Cr2 N5 -68.45(10) . . . . ? N4 Co1 Cr2 N5 24.08(10) . . . . ? N10 Co1 Cr2 N5 -156.00(11) . . . . ? N1 Co1 Cr2 N5 115.19(10) . . . . ? N2 Cr2 Cr1 N9 -159.39(11) . . . . ? N11 Cr2 Cr1 N9 -68.84(11) . . . . ? N8 Cr2 Cr1 N9 21.73(11) . . . . ? N5 Cr2 Cr1 N9 110.40(11) . . . . ? N2 Cr2 Cr1 N6 110.07(11) . . . . ? N11 Cr2 Cr1 N6 -159.39(11) . . . . ? N8 Cr2 Cr1 N6 -68.82(11) . . . . ? N5 Cr2 Cr1 N6 19.86(11) . . . . ? N2 Cr2 Cr1 N12 -70.52(11) . . . . ? N11 Cr2 Cr1 N12 20.02(11) . . . . ? N8 Cr2 Cr1 N12 110.59(11) . . . . ? N5 Cr2 Cr1 N12 -160.73(11) . . . . ? N2 Cr2 Cr1 N3 19.78(11) . . . . ? N8 Cr2 Cr1 N3 -159.11(11) . . . . ? N5 Cr2 Cr1 N3 -70.43(11) . . . . ? N2 Cr2 N11 C35 -118.2(2) . . . . ? N8 Cr2 N11 C35 51.4(2) . . . . ? Cr1 Cr2 N11 C35 145.5(2) . . . . ? N5 Cr2 N11 C35 -30.5(7) . . . . ? Co1 Cr2 N11 C35 -33.3(2) . . . . ? N2 Cr2 N11 C36 69.5(2) . . . . ? N8 Cr2 N11 C36 -120.9(2) . . . . ? Cr1 Cr2 N11 C36 -26.8(2) . . . . ? N5 Cr2 N11 C36 157.2(6) . . . . ? Co1 Cr2 N11 C36 154.4(2) . . . . ? N2 Cr2 N11 Cr2A -86.5(4) . . . . ? N8 Cr2 N11 Cr2A 83.1(4) . . . . ? Cr1 Cr2 N11 Cr2A 177.2(4) . . . . ? N5 Cr2 N11 Cr2A 1.3(5) . . . . ? Co1 Cr2 N11 Cr2A -1.5(4) . . . . ? Cr1A Cr2A N11 C35 -32.3(2) . . . . ? N8 Cr2A N11 C35 63.7(2) . . . . ? N2 Cr2A N11 C35 -125.4(2) . . . . ? Co1A Cr2A N11 C35 150.32(19) . . . . ? Cr1A Cr2A N11 C36 150.6(2) . . . . ? N8 Cr2A N11 C36 -113.4(2) . . . . ? N2 Cr2A N11 C36 57.5(2) . . . . ? Co1A Cr2A N11 C36 -26.8(2) . . . . ? Cr1A Cr2A N11 Cr2 176.9(4) . . . . ? N8 Cr2A N11 Cr2 -87.1(4) . . . . ? N2 Cr2A N11 Cr2 83.8(4) . . . . ? Co1A Cr2A N11 Cr2 -0.4(4) . . . . ? Cr1A Cr2A N5 C16 147.7(2) . . . . ? N8 Cr2A N5 C16 51.8(2) . . . . ? N2 Cr2A N5 C16 -119.1(2) . . . . ? Co1A Cr2A N5 C16 -34.9(2) . . . . ? Cr1A Cr2A N5 C15 -30.4(2) . . . . ? N8 Cr2A N5 C15 -126.3(2) . . . . ? N2 Cr2A N5 C15 62.9(2) . . . . ? Co1A Cr2A N5 C15 147.0(2) . . . . ? Cr1A Cr2A N5 Cr2 -177.0(4) . . . . ? N8 Cr2A N5 Cr2 87.1(4) . . . . ? N2 Cr2A N5 Cr2 -83.7(4) . . . . ? Co1A Cr2A N5 Cr2 0.4(4) . . . . ? N2 Cr2 N5 C16 -125.9(2) . . . . ? N11 Cr2 N5 C16 146.4(6) . . . . ? N8 Cr2 N5 C16 64.4(2) . . . . ? Cr1 Cr2 N5 C16 -29.6(2) . . . . ? Co1 Cr2 N5 C16 149.2(2) . . . . ? N2 Cr2 N5 C15 50.1(2) . . . . ? N11 Cr2 N5 C15 -37.6(7) . . . . ? N8 Cr2 N5 C15 -119.7(2) . . . . ? Cr1 Cr2 N5 C15 146.4(2) . . . . ? Co1 Cr2 N5 C15 -34.9(2) . . . . ? N2 Cr2 N5 Cr2A 86.5(4) . . . . ? N11 Cr2 N5 Cr2A -1.3(5) . . . . ? N8 Cr2 N5 Cr2A -83.3(4) . . . . ? Cr1 Cr2 N5 Cr2A -177.3(4) . . . . ? Co1 Cr2 N5 Cr2A 1.5(4) . . . . ? Cr2A Cr1A N10 C31 150.6(2) . . . . ? N1 Cr1A N10 C31 -118.7(2) . . . . ? N7 Cr1A N10 C31 62.0(3) . . . . ? N13 Cr1A N10 C31 -26.5(3) . . . . ? Cr2A Cr1A N10 C35 -26.2(2) . . . . ? N1 Cr1A N10 C35 64.5(2) . . . . ? N7 Cr1A N10 C35 -114.8(2) . . . . ? N13 Cr1A N10 C35 156.7(2) . . . . ? Cr2A Cr1A N10 Co1 160.3(10) . . . . ? N1 Cr1A N10 Co1 -109.0(10) . . . . ? N7 Cr1A N10 Co1 71.7(10) . . . . ? N13 Cr1A N10 Co1 -16.8(9) . . . . ? N7 Co1 N10 C31 67.8(2) . . . . ? N4 Co1 N10 C31 153.6(5) . . . . ? N13 Co1 N10 C31 -27.7(2) . . . . ? N1 Co1 N10 C31 -123.6(2) . . . . ? Cr2 Co1 N10 C31 153.2(2) . . . . ? N7 Co1 N10 C35 -109.9(2) . . . . ? N4 Co1 N10 C35 -24.1(7) . . . . ? N13 Co1 N10 C35 154.6(2) . . . . ? N1 Co1 N10 C35 58.7(2) . . . . ? Cr2 Co1 N10 C35 -24.5(2) . . . . ? N7 Co1 N10 Cr1A -103.0(10) . . . . ? N4 Co1 N10 Cr1A -17.2(8) . . . . ? N13 Co1 N10 Cr1A 161.5(10) . . . . ? N1 Co1 N10 Cr1A 65.6(10) . . . . ? Cr2 Co1 N10 Cr1A -17.6(10) . . . . ? Cr1A Cr2A N8 C26 146.5(2) . . . . ? N5 Cr2A N8 C26 -118.2(2) . . . . ? N11 Cr2A N8 C26 53.1(2) . . . . ? Co1A Cr2A N8 C26 -33.0(2) . . . . ? Cr1A Cr2A N8 C25 -29.3(2) . . . . ? N5 Cr2A N8 C25 66.1(2) . . . . ? N11 Cr2A N8 C25 -122.6(2) . . . . ? Co1A Cr2A N8 C25 151.22(19) . . . . ? Cr1A Cr2A N8 Cr2 175.6(4) . . . . ? N5 Cr2A N8 Cr2 -89.1(4) . . . . ? N11 Cr2A N8 Cr2 82.2(4) . . . . ? Co1A Cr2A N8 Cr2 -4.0(4) . . . . ? N2 Cr2 N8 C26 155.3(6) . . . . ? N11 Cr2 N8 C26 65.3(2) . . . . ? Cr1 Cr2 N8 C26 -30.8(2) . . . . ? N5 Cr2 N8 C26 -125.3(2) . . . . ? Co1 Cr2 N8 C26 150.9(2) . . . . ? N2 Cr2 N8 C25 -25.2(7) . . . . ? N11 Cr2 N8 C25 -115.2(2) . . . . ? Cr1 Cr2 N8 C25 148.7(2) . . . . ? N5 Cr2 N8 C25 54.2(2) . . . . ? Co1 Cr2 N8 C25 -29.6(2) . . . . ? N2 Cr2 N8 Cr2A 1.9(5) . . . . ? N11 Cr2 N8 Cr2A -88.1(4) . . . . ? Cr1 Cr2 N8 Cr2A 175.8(4) . . . . ? N5 Cr2 N8 Cr2A 81.3(4) . . . . ? Co1 Cr2 N8 Cr2A -2.5(4) . . . . ? N16 Co1A N3 C10 -16.8(3) . . . . ? N12 Co1A N3 C10 -117.6(2) . . . . ? N6 Co1A N3 C10 77.6(2) . . . . ? N9 Co1A N3 C10 160.1(5) . . . . ? Cr2A Co1A N3 C10 159.7(2) . . . . ? N16 Co1A N3 C6 164.2(2) . . . . ? N12 Co1A N3 C6 63.5(2) . . . . ? N6 Co1A N3 C6 -101.3(2) . . . . ? N9 Co1A N3 C6 -18.9(6) . . . . ? Cr2A Co1A N3 C6 -19.2(2) . . . . ? N16 Co1A N3 Cr1 -173.1(9) . . . . ? N12 Co1A N3 Cr1 86.2(8) . . . . ? N6 Co1A N3 Cr1 -78.6(8) . . . . ? N9 Co1A N3 Cr1 3.8(6) . . . . ? Cr2A Co1A N3 Cr1 3.5(8) . . . . ? Cr2 Cr1 N3 C10 159.2(2) . . . . ? N6 Cr1 N3 C10 69.7(2) . . . . ? N12 Cr1 N3 C10 -112.6(2) . . . . ? N16 Cr1 N3 C10 -19.1(3) . . . . ? Cr2 Cr1 N3 C6 -16.8(2) . . . . ? N6 Cr1 N3 C6 -106.3(2) . . . . ? N12 Cr1 N3 C6 71.5(2) . . . . ? N16 Cr1 N3 C6 164.9(2) . . . . ? Cr2 Cr1 N3 Co1A -175.5(8) . . . . ? N6 Cr1 N3 Co1A 95.0(8) . . . . ? N12 Cr1 N3 Co1A -87.3(8) . . . . ? N16 Cr1 N3 Co1A 6.2(8) . . . . ? N7 Co1 N13 N14 144.0(4) . . . . ? N4 Co1 N13 N14 51.0(4) . . . . ? N10 Co1 N13 N14 -128.7(4) . . . . ? N1 Co1 N13 N14 -40.3(4) . . . . ? N7 Co1 N13 Cr1A -146(3) . . . . ? N4 Co1 N13 Cr1A 121(3) . . . . ? N10 Co1 N13 Cr1A -58(3) . . . . ? N1 Co1 N13 Cr1A 30(3) . . . . ? N10 Cr1A N13 N14 -128.7(4) . . . . ? N1 Cr1A N13 N14 -37.4(4) . . . . ? N4 Cr1A N13 N14 54.7(4) . . . . ? N7 Cr1A N13 N14 144.6(4) . . . . ? N10 Cr1A N13 Co1 120(3) . . . . ? N1 Cr1A N13 Co1 -149(3) . . . . ? N4 Cr1A N13 Co1 -57(3) . . . . ? N7 Cr1A N13 Co1 33(3) . . . . ? N3 Co1A N16 N17 -154.7(4) . . . . ? N12 Co1A N16 N17 -61.5(5) . . . . ? N6 Co1A N16 N17 113.7(5) . . . . ? N9 Co1A N16 N17 26.1(5) . . . . ? N3 Co1A N16 Cr1 160(2) . . . . ? N12 Co1A N16 Cr1 -107(2) . . . . ? N6 Co1A N16 Cr1 68(2) . . . . ? N9 Co1A N16 Cr1 -19(2) . . . . ? N9 Cr1 N16 N17 23.5(4) . . . . ? N6 Cr1 N16 N17 113.9(4) . . . . ? N12 Cr1 N16 N17 -65.7(4) . . . . ? N3 Cr1 N16 N17 -155.7(4) . . . . ? N9 Cr1 N16 Co1A 160(2) . . . . ? N6 Cr1 N16 Co1A -110(2) . . . . ? N12 Cr1 N16 Co1A 71(2) . . . . ? N3 Cr1 N16 Co1A -19(2) . . . . ? N4 Co1 N7 C21 77.6(2) . . . . ? N13 Co1 N7 C21 -21.0(2) . . . . ? N10 Co1 N7 C21 -114.7(2) . . . . ? N1 Co1 N7 C21 179.1(5) . . . . ? Cr2 Co1 N7 C21 162.1(2) . . . . ? N4 Co1 N7 C25 -105.1(2) . . . . ? N13 Co1 N7 C25 156.2(2) . . . . ? N10 Co1 N7 C25 62.6(2) . . . . ? N1 Co1 N7 C25 -3.6(7) . . . . ? Cr2 Co1 N7 C25 -20.6(2) . . . . ? N4 Co1 N7 Cr1A -93.4(9) . . . . ? N13 Co1 N7 Cr1A 168.0(10) . . . . ? N10 Co1 N7 Cr1A 74.3(9) . . . . ? N1 Co1 N7 Cr1A 8.1(7) . . . . ? Cr2 Co1 N7 Cr1A -8.9(9) . . . . ? Cr2A Cr1A N7 C21 160.4(2) . . . . ? N10 Cr1A N7 C21 -109.9(2) . . . . ? N4 Cr1A N7 C21 71.3(3) . . . . ? N13 Cr1A N7 C21 -20.4(3) . . . . ? Cr2A Cr1A N7 C25 -21.1(2) . . . . ? N10 Cr1A N7 C25 68.6(2) . . . . ? N4 Cr1A N7 C25 -110.2(2) . . . . ? N13 Cr1A N7 C25 158.1(2) . . . . ? Cr2A Cr1A N7 Co1 169.9(10) . . . . ? N10 Cr1A N7 Co1 -100.3(9) . . . . ? N4 Cr1A N7 Co1 80.8(9) . . . . ? N13 Cr1A N7 Co1 -10.9(9) . . . . ? Cr2 Cr1 N6 C20 157.1(2) . . . . ? N9 Cr1 N6 C20 67.6(2) . . . . ? N3 Cr1 N6 C20 -114.9(2) . . . . ? N16 Cr1 N6 C20 -27.5(3) . . . . ? Cr2 Cr1 N6 C16 -16.4(2) . . . . ? N9 Cr1 N6 C16 -105.9(2) . . . . ? N3 Cr1 N6 C16 71.6(2) . . . . ? N16 Cr1 N6 C16 159.1(2) . . . . ? Cr2 Cr1 N6 Co1A -158.7(8) . . . . ? N9 Cr1 N6 Co1A 111.8(8) . . . . ? N3 Cr1 N6 Co1A -70.7(8) . . . . ? N16 Cr1 N6 Co1A 16.8(7) . . . . ? N16 Co1A N6 C20 -22.8(2) . . . . ? N3 Co1A N6 C20 -118.7(2) . . . . ? N12 Co1A N6 C20 139.4(5) . . . . ? N9 Co1A N6 C20 76.0(2) . . . . ? Cr2A Co1A N6 C20 157.8(2) . . . . ? N16 Co1A N6 C16 158.6(2) . . . . ? N3 Co1A N6 C16 62.7(2) . . . . ? N12 Co1A N6 C16 -39.2(6) . . . . ? N9 Co1A N6 C16 -102.6(2) . . . . ? Cr2A Co1A N6 C16 -20.8(2) . . . . ? N16 Co1A N6 Cr1 -161.2(8) . . . . ? N3 Co1A N6 Cr1 103.0(8) . . . . ? N12 Co1A N6 Cr1 1.0(6) . . . . ? N9 Co1A N6 Cr1 -62.4(8) . . . . ? Cr2A Co1A N6 Cr1 19.4(7) . . . . ? N7 Co1 N4 C11 -119.9(2) . . . . ? N13 Co1 N4 C11 -23.9(3) . . . . ? N10 Co1 N4 C11 154.8(5) . . . . ? N1 Co1 N4 C11 72.3(2) . . . . ? Cr2 Co1 N4 C11 155.2(2) . . . . ? N7 Co1 N4 C15 60.6(2) . . . . ? N13 Co1 N4 C15 156.7(2) . . . . ? N10 Co1 N4 C15 -24.7(7) . . . . ? N1 Co1 N4 C15 -107.2(2) . . . . ? Cr2 Co1 N4 C15 -24.2(2) . . . . ? N7 Co1 N4 Cr1A 101.9(10) . . . . ? N13 Co1 N4 Cr1A -162.1(10) . . . . ? N10 Co1 N4 Cr1A 16.6(8) . . . . ? N1 Co1 N4 Cr1A -65.9(9) . . . . ? Cr2 Co1 N4 Cr1A 17.0(9) . . . . ? Cr2A Cr1A N4 C11 154.8(2) . . . . ? N1 Cr1A N4 C11 64.2(3) . . . . ? N7 Cr1A N4 C11 -116.6(3) . . . . ? N13 Cr1A N4 C11 -28.2(3) . . . . ? Cr2A Cr1A N4 C15 -19.9(2) . . . . ? N1 Cr1A N4 C15 -110.6(2) . . . . ? N7 Cr1A N4 C15 68.7(2) . . . . ? N13 Cr1A N4 C15 157.1(2) . . . . ? Cr2A Cr1A N4 Co1 -160.9(10) . . . . ? N1 Cr1A N4 Co1 108.5(10) . . . . ? N7 Cr1A N4 Co1 -72.3(9) . . . . ? N13 Cr1A N4 Co1 16.1(9) . . . . ? N11 Cr2 N2 C6 -125.3(2) . . . . ? N8 Cr2 N2 C6 144.6(6) . . . . ? Cr1 Cr2 N2 C6 -29.2(2) . . . . ? N5 Cr2 N2 C6 65.4(2) . . . . ? Co1 Cr2 N2 C6 149.1(2) . . . . ? N11 Cr2 N2 C5 48.9(2) . . . . ? N8 Cr2 N2 C5 -41.2(7) . . . . ? Cr1 Cr2 N2 C5 145.0(2) . . . . ? N5 Cr2 N2 C5 -120.4(2) . . . . ? Co1 Cr2 N2 C5 -36.7(2) . . . . ? N11 Cr2 N2 Cr2A 88.1(4) . . . . ? N8 Cr2 N2 Cr2A -1.9(5) . . . . ? Cr1 Cr2 N2 Cr2A -175.8(4) . . . . ? N5 Cr2 N2 Cr2A -81.2(4) . . . . ? Co1 Cr2 N2 Cr2A 2.5(4) . . . . ? Cr1A Cr2A N2 C6 147.8(2) . . . . ? N5 Cr2A N2 C6 52.5(2) . . . . ? N11 Cr2A N2 C6 -118.8(2) . . . . ? Co1A Cr2A N2 C6 -32.6(2) . . . . ? Cr1A Cr2A N2 C5 -31.6(2) . . . . ? N5 Cr2A N2 C5 -127.0(2) . . . . ? N11 Cr2A N2 C5 61.7(2) . . . . ? Co1A Cr2A N2 C5 147.9(2) . . . . ? Cr1A Cr2A N2 Cr2 -175.6(4) . . . . ? N5 Cr2A N2 Cr2 89.0(4) . . . . ? N11 Cr2A N2 Cr2 -82.2(4) . . . . ? Co1A Cr2A N2 Cr2 4.0(4) . . . . ? C31 N10 C35 N11 -170.3(3) . . . . ? Cr1A N10 C35 N11 6.6(3) . . . . ? Co1 N10 C35 N11 7.4(4) . . . . ? C31 N10 C35 C34 4.9(4) . . . . ? Cr1A N10 C35 C34 -178.3(2) . . . . ? Co1 N10 C35 C34 -177.4(2) . . . . ? C36 N11 C35 N10 -165.0(3) . . . . ? Cr2 N11 C35 N10 23.4(3) . . . . ? Cr2A N11 C35 N10 17.9(3) . . . . ? C36 N11 C35 C34 20.2(5) . . . . ? Cr2 N11 C35 C34 -151.3(3) . . . . ? Cr2A N11 C35 C34 -156.8(3) . . . . ? Cr2A Cr1A N1 C1 152.0(2) . . . . ? N10 Cr1A N1 C1 62.3(3) . . . . ? N4 Cr1A N1 C1 -118.9(2) . . . . ? N13 Cr1A N1 C1 -27.1(3) . . . . ? Cr2A Cr1A N1 C5 -22.1(2) . . . . ? N10 Cr1A N1 C5 -111.8(2) . . . . ? N4 Cr1A N1 C5 67.1(2) . . . . ? N13 Cr1A N1 C5 158.9(2) . . . . ? Cr2A Cr1A N1 Co1 -170.6(10) . . . . ? N10 Cr1A N1 Co1 99.8(10) . . . . ? N4 Cr1A N1 Co1 -81.4(10) . . . . ? N13 Cr1A N1 Co1 10.4(9) . . . . ? N7 Co1 N1 C1 135.8(5) . . . . ? N4 Co1 N1 C1 -122.5(2) . . . . ? N13 Co1 N1 C1 -24.0(2) . . . . ? N10 Co1 N1 C1 69.7(2) . . . . ? Cr2 Co1 N1 C1 152.9(2) . . . . ? N7 Co1 N1 C5 -41.9(6) . . . . ? N4 Co1 N1 C5 59.7(2) . . . . ? N13 Co1 N1 C5 158.2(2) . . . . ? N10 Co1 N1 C5 -108.0(2) . . . . ? Cr2 Co1 N1 C5 -24.9(2) . . . . ? N7 Co1 N1 Cr1A -8.7(8) . . . . ? N4 Co1 N1 Cr1A 93.0(10) . . . . ? N13 Co1 N1 Cr1A -168.6(10) . . . . ? N10 Co1 N1 Cr1A -74.8(10) . . . . ? Cr2 Co1 N1 Cr1A 8.4(9) . . . . ? Cr2 Cr1 N12 C40 163.4(2) . . . . ? N9 Cr1 N12 C40 -107.1(3) . . . . ? N3 Cr1 N12 C40 75.4(3) . . . . ? N16 Cr1 N12 C40 -12.1(3) . . . . ? Cr2 Cr1 N12 C36 -19.4(2) . . . . ? N9 Cr1 N12 C36 70.1(2) . . . . ? N3 Cr1 N12 C36 -107.4(2) . . . . ? N16 Cr1 N12 C36 165.1(2) . . . . ? Cr2 Cr1 N12 Co1A 158.7(8) . . . . ? N9 Cr1 N12 Co1A -111.8(8) . . . . ? N3 Cr1 N12 Co1A 70.7(8) . . . . ? N16 Cr1 N12 Co1A -16.8(7) . . . . ? N16 Co1A N12 C40 -14.7(3) . . . . ? N3 Co1A N12 C40 81.6(2) . . . . ? N6 Co1A N12 C40 -176.6(4) . . . . ? N9 Co1A N12 C40 -113.1(2) . . . . ? Cr2A Co1A N12 C40 165.1(2) . . . . ? N16 Co1A N12 C36 163.0(2) . . . . ? N3 Co1A N12 C36 -100.8(2) . . . . ? N6 Co1A N12 C36 1.0(6) . . . . ? N9 Co1A N12 C36 64.5(2) . . . . ? Cr2A Co1A N12 C36 -17.3(2) . . . . ? N16 Co1A N12 Cr1 160.9(8) . . . . ? N3 Co1A N12 Cr1 -102.8(8) . . . . ? N6 Co1A N12 Cr1 -1.0(6) . . . . ? N9 Co1A N12 Cr1 62.5(8) . . . . ? Cr2A Co1A N12 Cr1 -19.3(7) . . . . ? C25 N8 C26 N9 -158.3(3) . . . . ? Cr2A N8 C26 N9 26.4(3) . . . . ? Cr2 N8 C26 N9 21.2(3) . . . . ? C25 N8 C26 C27 26.8(4) . . . . ? Cr2A N8 C26 C27 -148.6(3) . . . . ? Cr2 N8 C26 C27 -153.7(2) . . . . ? C11 N4 C15 N5 -173.6(3) . . . . ? Co1 N4 C15 N5 5.8(3) . . . . ? Cr1A N4 C15 N5 1.4(3) . . . . ? C11 N4 C15 C14 1.6(4) . . . . ? Co1 N4 C15 C14 -179.0(2) . . . . ? Cr1A N4 C15 C14 176.6(2) . . . . ? C16 N5 C15 N4 -158.6(3) . . . . ? Cr2A N5 C15 N4 19.5(3) . . . . ? Cr2 N5 C15 N4 25.8(3) . . . . ? C16 N5 C15 C14 26.5(5) . . . . ? Cr2A N5 C15 C14 -155.4(3) . . . . ? Cr2 N5 C15 C14 -149.1(3) . . . . ? N8 C26 N9 C30 -176.7(3) . . . . ? C27 C26 N9 C30 -1.4(4) . . . . ? N8 C26 N9 Cr1 -0.1(3) . . . . ? C27 C26 N9 Cr1 175.2(2) . . . . ? N8 C26 N9 Co1A 1.7(3) . . . . ? C27 C26 N9 Co1A 176.9(2) . . . . ? Cr2 Cr1 N9 C30 157.4(2) . . . . ? N6 Cr1 N9 C30 -113.1(2) . . . . ? N12 Cr1 N9 C30 69.2(2) . . . . ? N16 Cr1 N9 C30 -24.2(3) . . . . ? Cr2 Cr1 N9 C26 -19.1(2) . . . . ? N6 Cr1 N9 C26 70.5(2) . . . . ? N12 Cr1 N9 C26 -107.3(2) . . . . ? N16 Cr1 N9 C26 159.3(2) . . . . ? Cr2 Cr1 N9 Co1A 175.1(9) . . . . ? N6 Cr1 N9 Co1A -95.4(9) . . . . ? N12 Cr1 N9 Co1A 86.9(9) . . . . ? N16 Cr1 N9 Co1A -6.5(8) . . . . ? N16 Co1A N9 C30 -24.0(2) . . . . ? N3 Co1A N9 C30 159.1(5) . . . . ? N12 Co1A N9 C30 76.0(2) . . . . ? N6 Co1A N9 C30 -117.9(2) . . . . ? Cr2A Co1A N9 C30 159.4(2) . . . . ? N16 Co1A N9 C26 157.6(2) . . . . ? N3 Co1A N9 C26 -19.3(6) . . . . ? N12 Co1A N9 C26 -102.4(2) . . . . ? N6 Co1A N9 C26 63.7(2) . . . . ? Cr2A Co1A N9 C26 -19.0(2) . . . . ? N16 Co1A N9 Cr1 172.7(9) . . . . ? N3 Co1A N9 Cr1 -4.2(6) . . . . ? N12 Co1A N9 Cr1 -87.3(9) . . . . ? N6 Co1A N9 Cr1 78.8(8) . . . . ? Cr2A Co1A N9 Cr1 -3.9(8) . . . . ? C40 N12 C36 N11 -179.1(3) . . . . ? Cr1 N12 C36 N11 3.6(3) . . . . ? Co1A N12 C36 N11 3.3(4) . . . . ? C40 N12 C36 C37 -2.9(4) . . . . ? Cr1 N12 C36 C37 179.7(2) . . . . ? Co1A N12 C36 C37 179.5(2) . . . . ? C35 N11 C36 N12 -156.2(3) . . . . ? Cr2 N11 C36 N12 15.9(3) . . . . ? Cr2A N11 C36 N12 20.6(3) . . . . ? C35 N11 C36 C37 27.9(4) . . . . ? Cr2 N11 C36 C37 -160.0(3) . . . . ? Cr2A N11 C36 C37 -155.3(3) . . . . ? C20 N6 C16 N5 -175.9(3) . . . . ? Cr1 N6 C16 N5 -2.1(3) . . . . ? Co1A N6 C16 N5 2.7(4) . . . . ? C20 N6 C16 C17 0.0(4) . . . . ? Cr1 N6 C16 C17 173.7(2) . . . . ? Co1A N6 C16 C17 178.5(2) . . . . ? C15 N5 C16 N6 -154.5(3) . . . . ? Cr2A N5 C16 N6 27.6(3) . . . . ? Cr2 N5 C16 N6 21.4(3) . . . . ? C15 N5 C16 C17 29.9(5) . . . . ? Cr2A N5 C16 C17 -148.0(3) . . . . ? Cr2 N5 C16 C17 -154.1(3) . . . . ? C10 N3 C6 N2 -176.9(3) . . . . ? Co1A N3 C6 N2 2.0(3) . . . . ? Cr1 N3 C6 N2 -0.8(3) . . . . ? C10 N3 C6 C7 -1.7(4) . . . . ? Co1A N3 C6 C7 177.2(2) . . . . ? Cr1 N3 C6 C7 174.4(2) . . . . ? C5 N2 C6 N3 -154.1(3) . . . . ? Cr2 N2 C6 N3 20.1(3) . . . . ? Cr2A N2 C6 N3 26.5(3) . . . . ? C5 N2 C6 C7 31.0(4) . . . . ? Cr2 N2 C6 C7 -154.9(2) . . . . ? Cr2A N2 C6 C7 -148.4(3) . . . . ? N3 C6 C7 C8 2.0(5) . . . . ? N2 C6 C7 C8 176.6(3) . . . . ? N10 C35 C34 C33 -3.8(5) . . . . ? N11 C35 C34 C33 170.8(3) . . . . ? N9 C26 C27 C28 2.8(5) . . . . ? N8 C26 C27 C28 177.5(3) . . . . ? C21 N7 C25 N8 -177.7(3) . . . . ? Co1 N7 C25 N8 5.0(3) . . . . ? Cr1A N7 C25 N8 3.7(3) . . . . ? C21 N7 C25 C24 -2.0(4) . . . . ? Co1 N7 C25 C24 -179.2(2) . . . . ? Cr1A N7 C25 C24 179.5(2) . . . . ? C26 N8 C25 N7 -158.5(3) . . . . ? Cr2A N8 C25 N7 17.2(3) . . . . ? Cr2 N8 C25 N7 22.1(3) . . . . ? C26 N8 C25 C24 26.0(4) . . . . ? Cr2A N8 C25 C24 -158.3(2) . . . . ? Cr2 N8 C25 C24 -153.4(2) . . . . ? N4 C15 C14 C13 -2.5(5) . . . . ? N5 C15 C14 C13 172.1(3) . . . . ? C26 N9 C30 C29 -1.5(5) . . . . ? Cr1 N9 C30 C29 -177.9(3) . . . . ? Co1A N9 C30 C29 -180.0(3) . . . . ? C35 N10 C31 C32 -2.5(5) . . . . ? Cr1A N10 C31 C32 -179.3(3) . . . . ? Co1 N10 C31 C32 179.6(3) . . . . ? N7 C25 C24 C23 3.2(5) . . . . ? N8 C25 C24 C23 178.5(3) . . . . ? N6 C16 C17 C18 1.1(5) . . . . ? N5 C16 C17 C18 176.4(3) . . . . ? C25 N7 C21 C22 -1.3(5) . . . . ? Co1 N7 C21 C22 176.2(3) . . . . ? Cr1A N7 C21 C22 177.2(3) . . . . ? N12 C36 C37 C38 5.3(5) . . . . ? N11 C36 C37 C38 -179.0(3) . . . . ? C1 N1 C5 N2 -171.8(3) . . . . ? Cr1A N1 C5 N2 2.5(3) . . . . ? Co1 N1 C5 N2 6.0(3) . . . . ? C1 N1 C5 C4 2.3(4) . . . . ? Cr1A N1 C5 C4 176.6(2) . . . . ? Co1 N1 C5 C4 -179.9(2) . . . . ? C6 N2 C5 N1 -159.4(3) . . . . ? Cr2 N2 C5 N1 26.8(3) . . . . ? Cr2A N2 C5 N1 20.1(3) . . . . ? C6 N2 C5 C4 26.9(4) . . . . ? Cr2 N2 C5 C4 -146.9(3) . . . . ? Cr2A N2 C5 C4 -153.6(3) . . . . ? C26 C27 C28 C29 -1.3(5) . . . . ? N10 C31 C32 C33 -1.1(5) . . . . ? C5 N1 C1 C2 -2.4(5) . . . . ? Cr1A N1 C1 C2 -176.4(3) . . . . ? Co1 N1 C1 C2 179.7(3) . . . . ? C6 N3 C10 C9 0.3(5) . . . . ? Co1A N3 C10 C9 -178.7(3) . . . . ? Cr1 N3 C10 C9 -175.6(3) . . . . ? C35 C34 C33 C32 0.2(5) . . . . ? C31 C32 C33 C34 2.2(5) . . . . ? C15 C14 C13 C12 1.6(5) . . . . ? C25 C24 C23 C22 -1.3(5) . . . . ? N9 C30 C29 C28 2.9(5) . . . . ? C27 C28 C29 C30 -1.5(5) . . . . ? N3 C10 C9 C8 0.9(5) . . . . ? C36 C37 C38 C39 -3.6(6) . . . . ? C15 N4 C11 C12 0.3(5) . . . . ? Co1 N4 C11 C12 -179.2(3) . . . . ? Cr1A N4 C11 C12 -174.4(3) . . . . ? N1 C5 C4 C3 -0.7(5) . . . . ? N2 C5 C4 C3 172.7(3) . . . . ? N4 C11 C12 C13 -1.2(6) . . . . ? C14 C13 C12 C11 0.2(5) . . . . ? C6 C7 C8 C9 -0.7(5) . . . . ? C10 C9 C8 C7 -0.7(5) . . . . ? C36 N12 C40 C39 -1.1(5) . . . . ? Cr1 N12 C40 C39 176.1(3) . . . . ? Co1A N12 C40 C39 176.7(3) . . . . ? N12 C40 C39 C38 2.7(6) . . . . ? C37 C38 C39 C40 -0.3(6) . . . . ? C16 C17 C18 C19 -0.8(6) . . . . ? C20 C19 C18 C17 -0.4(6) . . . . ? N7 C21 C22 C23 3.2(5) . . . . ? C24 C23 C22 C21 -1.8(5) . . . . ? N1 C1 C2 C3 0.8(6) . . . . ? C16 N6 C20 C19 -1.3(5) . . . . ? Cr1 N6 C20 C19 -174.8(3) . . . . ? Co1A N6 C20 C19 -179.9(3) . . . . ? C18 C19 C20 N6 1.5(6) . . . . ? C5 C4 C3 C2 -0.9(6) . . . . ? C1 C2 C3 C4 0.8(6) . . . . ? C43 O1 C42 C41 177.5(4) . . . . ? C42 O1 C43 C44 174.5(4) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 26.47 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.312 _refine_diff_density_min -0.636 _refine_diff_density_rms 0.054 #======================================================== # END compound 11a(296K) #========================================================