data_CRYSTALS_cif _audit_creation_date 03-19-12 _audit_creation_method CRYSTALS_ver_12-03-99 _publ_contact_author_name '' _publ_contact_author_address ; ; _publ_contact_author_phone '' _publ_contact_author_fax '' _publ_contact_author_email '' _publ_requested_journal '' _publ_requested_category '' _publ_requested_coeditor_name '' _publ_section_title ; ? # Title of paper ; loop_ _publ_author_name _publ_author_address _publ_author_footnote 'Last name, first name' ; ? # Address for author 1 ; ; ? #footnote for author 1 ; Author 2 ; ? # Address 2 ; ; ? # footnote 2 ; ; _publ_section_exptl_refinement ; H atoms placed geometrically. ; _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point ? _refine_ls_matrix_type 'full' _atom_sites_solution_primary 'direct' _atom_sites_solution_secondary 'difmap' _atom_sites_solution_hydrogens 'geom' _refine_ls_hydrogen_treatment 'refU' _computing_structure_refinement ; CRYSTALS (Watkin et al 2003) ; _computing_publication_material ; CRYSTALS (Watkin et al 2003) ; _computing_molecular_graphics ; CAMERON (Watkin et al 1996) ; _cell_length_a 18.269(8) _cell_angle_alpha 90 _cell_length_b 11.768(3) _cell_angle_beta 91.27(3) _cell_length_c 22.129(6) _cell_angle_gamma 90 _cell_volume 4756(3) _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'C 1 2/c 1 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' 'x+1/2,y+1/2,z' '-x+1/2,-y+1/2,-z' '-x,y,-z+1/2' 'x,-y,z+1/2' '-x+1/2,y+1/2,-z+1/2' 'x+1/2,-y+1/2,z+1/2' _chemical_absolute_configuration '.' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International_Tables_Vol_IV_Table_2.2B' 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International_Tables_Vol_IV_Table_2.2B' 'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International_Tables_Vol_IV_Table_2.2B' 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International_Tables_Vol_IV_Table_2.2B' 'Cr ' 0.3209 0.6236 10.6406 6.1038 7.3537 0.3920 3.3240 20.2626 1.4922 98.7399 1.1832 'International_Tables_Vol_IV_Table_2.2B' 'Mn ' 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543 1.0896 'International_Tables_Vol_IV_Table_2.2B' _cell_formula_units_Z 4 _chemical_formula_sum ' C47 H43 Cr2 Mn1 N9 O18 ' _chemical_formula_moiety ' C47 H43 Cr2 Mn1 N9 O18 ' _chemical_compound_source ; ? ; _chemical_formula_weight 1180.8 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12 _cell_measurement_theta_max 13 _cell_measurement_temperature 295 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' red ' _exptl_crystal_size_min 0.05 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_max 0.40 _exptl_crystal_density_diffrn 1.649 _exptl_crystal_density_meas ? _exptl_crystal_F_000 2420 _exptl_absorpt_coefficient_mu 0.800 _diffrn_measurement_device_type ; Enraf-Nonius CAD4 ; _diffrn_radiation_monochromator 'graphite' _computing_data_collection ; Cad4 Express, (Straver, 1992) ; _computing_data_reduction ; RC93 (Watkin, Prout & Lilley, 1994) ; _computing_cell_refinement ; Cad4 Express, (Straver, 1992) ; _computing_structure_solution ; SHELXS 86 (Sheldrick, 1986) ; _diffrn_measurement_method \w/2\q _exptl_absorpt_correction_type 'refdelf' _exptl_absorpt_process_details ; DIFABS (Walker & Stuart, 1983) ; _exptl_absorpt_correction_T_min 0.89 _exptl_absorpt_correction_T_max 1 _diffrn_standards_interval_time 3600 _diffrn_standards_interval_count 0 _diffrn_standards_number 2 _diffrn_standards_decay_% 3.81 _diffrn_ambient_temperature 295 _diffrn_reflns_number 5083 _reflns_number_total 4675 _diffrn_reflns_av_R_equivalents 0.04 _diffrn_reflns_theta_min 1.841 _diffrn_reflns_theta_max 25.973 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.973 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _reflns_limit_h_min -22 _reflns_limit_h_max 22 _reflns_limit_k_min 0 _reflns_limit_k_max 14 _reflns_limit_l_min 0 _reflns_limit_l_max 27 _refine_diff_density_min -0.57 _refine_diff_density_max 1.04 _refine_ls_number_reflns 2465 _refine_ls_number_restraints 0 _refine_ls_number_parameters 351 _refine_ls_R_factor_ref 0.0614 _refine_ls_wR_factor_ref 0.0645 _refine_ls_goodness_of_fit_ref 1.2129 _reflns_number_all 4675 _refine_ls_R_factor_all 0.1385 _refine_ls_wR_factor_all 0.0856 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>2.00u(I) _reflns_number_gt 2465 _refine_ls_R_factor_gt 0.0614 _refine_ls_wR_factor_gt 0.0645 _refine_ls_shift/su_max 0.000416 _refine_ls_structure_factor_coef 'F' _refine_ls_weighting_scheme 'calc' _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 3.14 -0.721 1.84 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _publ_section_references ; Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K., Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Straver, L. H. CAD4-EXPRESS, Nonius, Delft, The Netherlands (1992). Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Sheldrick, G.M. (1986). SHELXS86. Program for the solution of crystal structures. Univ. of Gottingen, Federal Republic of Germany. Walker, N., and Stuart, D. Acta Cryst, (1983) A39, 158-166 Watkin D.J. (1994), Acta Cryst, A50, 411-437 Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. (1994), RC93, Chemical Crystallography Laboratory, Oxford, UK. ; 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_disorder_assembly _atom_site_refinement_disorder_group _atom_site_attached_hydrogens Cr1 Cr 0.88091(5) 0.21849(8) 0.42902(4) 0.0250 1.0000 Uani . . . . . . Mn1 Mn 0.0000 0.18350(11) 0.7500 0.0276 1.0000 Uani S T . . . . O1 O 0.9117(3) 0.0617(4) 0.41813(18) 0.0325 1.0000 Uani . . . . . . O2 O 0.8889(3) 0.1788(3) 0.51414(18) 0.0337 1.0000 Uani . . . . . . O3 O 0.9161(3) -0.0996(4) 0.4696(2) 0.0569 1.0000 Uani . . . . . . O4 O 0.9085(3) 0.0305(4) 0.5740(2) 0.0455 1.0000 Uani . . . . . . O5 O 0.8685(2) 0.2520(4) 0.34404(19) 0.0317 1.0000 Uani . . . . . . O6 O 0.7780(2) 0.1780(4) 0.42205(19) 0.0351 1.0000 Uani . . . . . . O7 O 0.7821(3) 0.2742(6) 0.2739(3) 0.0732 1.0000 Uani . . . . . . O8 O 0.6884(2) 0.1638(5) 0.3533(3) 0.0535 1.0000 Uani . . . . . . O9 O 0.0746(3) 0.1784(4) 0.8306(2) 0.0418 1.0000 Uani . . . . . . N1 N 0.9843(3) 0.2845(5) 0.4209(2) 0.0303 1.0000 Uani . . . . . . N2 N 0.8585(3) 0.3883(4) 0.4474(2) 0.0306 1.0000 Uani . . . . . . N3 N 0.0000 0.3748(6) 0.7500 0.0300 1.0000 Uani S T . . . . N4 N 0.1042(3) 0.2518(4) 0.7050(2) 0.0301 1.0000 Uani . . . . . . N5 N 0.0616(3) 0.0314(5) 0.7110(2) 0.0388 1.0000 Uani . . . . . . C1 C 0.9113(4) 0.0030(5) 0.4665(3) 0.0314 1.0000 Uani . . . . . . C2 C 0.9033(3) 0.0730(5) 0.5241(3) 0.0296 1.0000 Uani . . . . . . C3 C 0.8026(4) 0.2437(5) 0.3237(3) 0.0336 1.0000 Uani . . . . . . C4 C 0.7499(4) 0.1913(5) 0.3685(3) 0.0373 1.0000 Uani . . . . . . C11 C 1.0446(4) 0.2375(6) 0.4069(3) 0.0376 1.0000 Uani . . . . . . C12 C 1.1071(4) 0.2953(7) 0.3918(4) 0.0483 1.0000 Uani . . . . . . C13 C 1.1070(4) 0.4122(7) 0.3933(4) 0.0499 1.0000 Uani . . . . . . C14 C 1.0439(3) 0.4684(6) 0.4095(3) 0.0327 1.0000 Uani . . . . . . C15 C 1.0378(4) 0.5904(6) 0.4151(3) 0.0396 1.0000 Uani . . . . . . C16 C 0.9752(4) 0.6393(6) 0.4303(3) 0.0404 1.0000 Uani . . . . . . C17 C 0.9121(4) 0.5753(5) 0.4425(3) 0.0347 1.0000 Uani . . . . . . C18 C 0.8453(5) 0.6191(6) 0.4588(3) 0.0466 1.0000 Uani . . . . . . C19 C 0.7880(5) 0.5509(6) 0.4699(3) 0.0463 1.0000 Uani . . . . . . C20 C 0.7965(4) 0.4318(6) 0.4632(3) 0.0439 1.0000 Uani . . . . . . C21 C 0.9158(4) 0.4559(5) 0.4377(3) 0.0282 1.0000 Uani . . . . . . C22 C 0.9827(4) 0.4046(5) 0.4221(3) 0.0298 1.0000 Uani . . . . . . C23 C 0.0596(4) 0.4295(6) 0.7326(3) 0.0341 1.0000 Uani . . . . . . C24 C 0.1197(4) 0.3571(6) 0.7110(3) 0.0359 1.0000 Uani . . . . . . C25 C 0.1909(4) 0.4133(7) 0.6973(4) 0.0495 1.0000 Uani . . . . . . C26 C 0.1536(4) 0.1686(6) 0.6814(3) 0.0384 1.0000 Uani . . . . . . C27 C 0.1397(4) 0.0553(6) 0.7121(3) 0.0449 1.0000 Uani . . . . . . C28 C 0.0408(5) -0.0689(6) 0.7461(4) 0.0618 1.0000 Uani . . . . . . C29 C 0.0623(5) 0.5468(6) 0.7331(4) 0.0523 1.0000 Uani . . . . . . C30 C 0.0000 0.6056(11) 0.7500 0.0992 1.0000 Uani S T . . . . H51 H 0.0503 0.0078 0.6689 0.057(5) 1.0000 Uiso . . . . . . H91 H 0.0651 0.1450 0.8612 0.057(5) 1.0000 Uiso . . . . . . H92 H 0.1131 0.2188 0.8335 0.057(5) 1.0000 Uiso . . . . . . H111 H 1.0465 0.1526 0.4072 0.057(5) 1.0000 Uiso . . . . . . H121 H 1.1520 0.2532 0.3799 0.057(5) 1.0000 Uiso . . . . . . H131 H 1.1517 0.4559 0.3834 0.057(5) 1.0000 Uiso . . . . . . H151 H 1.0815 0.6393 0.4073 0.057(5) 1.0000 Uiso . . . . . . H161 H 0.9727 0.7241 0.4335 0.057(5) 1.0000 Uiso . . . . . . H181 H 0.8395 0.7032 0.4625 0.057(5) 1.0000 Uiso . . . . . . H191 H 0.7400 0.5836 0.4821 0.057(5) 1.0000 Uiso . . . . . . H201 H 0.7546 0.3805 0.4712 0.057(5) 1.0000 Uiso . . . . . . H251 H 0.1967 0.4968 0.7044 0.057(5) 1.0000 Uiso . . . . . . H252 H 0.2324 0.3670 0.6829 0.057(5) 1.0000 Uiso . . . . . . H261 H 0.2053 0.1928 0.6899 0.057(5) 1.0000 Uiso . . . . . . H262 H 0.1451 0.1606 0.6369 0.057(5) 1.0000 Uiso . . . . . . H271 H 0.1581 0.0588 0.7550 0.057(5) 1.0000 Uiso . . . . . . H272 H 0.1659 -0.0061 0.6902 0.057(5) 1.0000 Uiso . . . . . . H281 H 0.0654 -0.0669 0.7866 0.057(5) 1.0000 Uiso . . . . . . H282 H 0.0548 -0.1391 0.7240 0.057(5) 1.0000 Uiso . . . . . . H291 H 0.0173 0.5911 0.7472 0.057(5) 1.0000 Uiso . . . . . . H292 H 0.1057 0.5894 0.7204 0.057(5) 1.0000 Uiso . . . . . . H301 H 0.0000 0.6890 0.7500 0.057(5) 1.0000 Uiso . . . . . . 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 0.0215(5) 0.0271(5) 0.0266(5) 0.0041(4) 0.0028(4) -0.0014(4) Mn1 0.0310(8) 0.0265(7) 0.0254(7) 0.0000 0.0009(6) 0.0000 O1 0.040(3) 0.031(2) 0.027(2) -0.0039(18) 0.000(2) 0.002(2) O2 0.049(3) 0.024(2) 0.028(2) 0.0019(17) 0.002(2) 0.001(2) O3 0.101(5) 0.023(2) 0.046(3) -0.002(2) 0.007(3) 0.008(3) O4 0.078(4) 0.034(2) 0.024(2) 0.002(2) -0.001(2) 0.010(3) O5 0.027(2) 0.039(3) 0.030(2) 0.0068(18) -0.0003(19) -0.0067(19) O6 0.024(2) 0.041(2) 0.041(3) 0.017(2) 0.007(2) -0.001(2) O7 0.067(4) 0.089(4) 0.062(4) 0.039(3) -0.032(3) -0.027(4) O8 0.015(2) 0.066(4) 0.079(4) 0.000(3) -0.005(2) -0.012(2) O9 0.046(3) 0.048(3) 0.030(2) 0.006(2) -0.006(2) -0.005(2) N1 0.018(3) 0.045(3) 0.027(3) 0.005(2) -0.003(2) 0.002(3) N2 0.027(3) 0.036(3) 0.029(3) 0.001(2) 0.004(2) 0.001(2) N3 0.035(5) 0.031(4) 0.024(4) 0.0000 -0.004(3) 0.0000 N4 0.031(3) 0.033(3) 0.026(3) -0.004(2) 0.000(2) -0.001(2) N5 0.046(4) 0.035(3) 0.035(3) -0.002(2) 0.012(3) -0.001(3) C1 0.031(4) 0.031(3) 0.032(3) 0.001(3) 0.001(3) 0.001(3) C2 0.027(3) 0.033(3) 0.029(3) 0.000(3) 0.002(3) 0.003(3) C3 0.032(4) 0.029(3) 0.040(4) 0.005(3) -0.005(3) -0.004(3) C4 0.028(4) 0.028(3) 0.055(4) 0.001(3) -0.001(3) 0.007(3) C11 0.032(4) 0.045(4) 0.036(4) -0.002(3) 0.002(3) 0.005(3) C12 0.029(4) 0.059(5) 0.057(5) 0.003(4) 0.001(3) 0.000(4) C13 0.034(4) 0.056(5) 0.060(5) 0.014(4) -0.003(4) -0.010(4) C14 0.019(4) 0.047(4) 0.032(3) 0.006(3) -0.002(3) -0.009(3) C15 0.038(4) 0.043(4) 0.038(4) 0.011(3) -0.004(3) -0.011(3) C16 0.049(5) 0.041(4) 0.031(4) 0.006(3) -0.007(3) -0.010(4) C17 0.046(4) 0.032(3) 0.027(3) 0.003(3) 0.001(3) 0.001(3) C18 0.060(5) 0.035(4) 0.046(4) 0.000(3) 0.007(4) 0.006(4) C19 0.052(5) 0.037(4) 0.051(4) 0.000(3) 0.020(4) 0.013(4) C20 0.045(5) 0.048(4) 0.040(4) 0.009(3) 0.015(3) 0.008(4) C21 0.031(4) 0.032(3) 0.022(3) 0.000(2) 0.004(3) 0.000(3) C22 0.032(4) 0.032(3) 0.026(3) 0.003(2) 0.000(3) -0.005(3) C23 0.042(4) 0.036(3) 0.024(3) 0.000(3) -0.001(3) -0.006(3) C24 0.045(4) 0.041(4) 0.022(3) 0.009(3) -0.010(3) -0.009(3) C25 0.034(4) 0.048(4) 0.067(5) 0.008(4) 0.004(4) -0.008(4) C26 0.031(4) 0.047(4) 0.037(4) -0.005(3) 0.003(3) -0.004(3) C27 0.044(5) 0.049(4) 0.042(4) -0.001(3) 0.003(3) 0.013(4) C28 0.084(7) 0.025(3) 0.078(6) 0.006(4) 0.039(5) 0.007(4) C29 0.076(6) 0.034(4) 0.048(4) 0.002(3) 0.012(4) -0.007(4) C30 0.174(19) 0.036(7) 0.088(12) 0.0000 0.014(12) 0.0000 _refine_ls_extinction_coef 47 _refine_ls_extinction_method 'Larson 1970 Crystallographic Computing eq 22' loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cr1 . N2 . 2.082(5) yes Cr1 . N1 . 2.054(5) yes Cr1 . O6 . 1.942(4) yes Cr1 . O5 . 1.930(4) yes Cr1 . O2 . 1.943(4) yes Cr1 . O1 . 1.945(4) yes Mn1 . N5 . 2.293(6) yes Mn1 . N4 . 2.311(5) yes Mn1 . N3 . 2.251(7) yes Mn1 . O9 . 2.222(4) yes Mn1 . N4 5_556 2.311(5) yes Mn1 . N5 5_556 2.293(6) yes Mn1 . O9 5_556 2.222(4) yes O1 . C1 . 1.274(7) yes O2 . C2 . 1.290(7) yes O3 . C1 . 1.213(8) yes O4 . C2 . 1.213(7) yes O5 . C3 . 1.280(7) yes O6 . C4 . 1.291(8) yes O7 . C3 . 1.209(8) yes O8 . C4 . 1.210(8) yes O9 . H92 . 0.850 no O9 . H91 . 0.806 no N1 . C22 . 1.415(8) yes N1 . C11 . 1.277(8) yes N2 . C21 . 1.336(8) yes N2 . C20 . 1.297(9) yes N3 . C23 . 1.330(8) yes N3 . C23 5_556 1.330(8) yes N4 . C26 . 1.439(9) yes N4 . C24 . 1.278(8) yes N5 . H51 . 0.990 no N5 . C28 . 1.467(9) yes N5 . C27 . 1.453(10) yes C1 . C2 . 1.528(8) yes C3 . C4 . 1.528(10) yes C11 . H111 . 0.999 no C11 . C12 . 1.377(10) yes C12 . H121 . 0.999 no C12 . C13 . 1.376(11) yes C13 . H131 . 0.994 no C13 . C14 . 1.383(10) yes C14 . C22 . 1.379(9) yes C14 . C15 . 1.445(10) yes C15 . H151 . 1.002 no C15 . C16 . 1.330(10) yes C16 . H161 . 1.001 no C16 . C17 . 1.408(10) yes C17 . C21 . 1.411(9) yes C17 . C18 . 1.379(10) yes C18 . H181 . 0.999 no C18 . C19 . 1.346(11) yes C19 . H191 . 1.001 no C19 . C20 . 1.418(10) yes C20 . H201 . 0.994 no C21 . C22 . 1.414(9) yes C23 . C29 . 1.381(10) yes C23 . C24 . 1.477(10) yes C24 . C25 . 1.496(10) yes C25 . H252 . 0.993 no C25 . H251 . 1.001 no C26 . H262 . 0.996 no C26 . H261 . 0.999 no C26 . C27 . 1.521(10) yes C27 . H272 . 0.998 no C27 . H271 . 1.002 no C28 . H282 . 0.996 no C28 . H281 . 0.995 no C28 . C28 5_556 1.504(18) yes C29 . H292 . 0.984 no C29 . H291 . 1.028 no C29 . C30 . 1.391(10) yes C30 . H301 . 0.981 no H291 . H291 5_556 0.647 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N2 . Cr1 . N1 . 80.8(2) yes N2 . Cr1 . O6 . 93.2(2) yes N1 . Cr1 . O6 . 167.47(19) yes N2 . Cr1 . O5 . 88.55(19) yes N1 . Cr1 . O5 . 85.71(18) yes O6 . Cr1 . O5 . 83.13(18) yes N2 . Cr1 . O2 . 93.00(19) yes N1 . Cr1 . O2 . 97.25(19) yes O6 . Cr1 . O2 . 94.02(19) yes O5 . Cr1 . O2 . 176.83(19) yes N2 . Cr1 . O1 . 173.4(2) yes N1 . Cr1 . O1 . 94.5(2) yes O6 . Cr1 . O1 . 92.3(2) yes O5 . Cr1 . O1 . 95.80(18) yes O2 . Cr1 . O1 . 82.89(18) yes N5 . Mn1 . N4 . 72.17(19) yes N5 . Mn1 . N3 . 141.32(15) yes N4 . Mn1 . N3 . 69.65(13) yes N5 . Mn1 . O9 . 89.0(2) yes N4 . Mn1 . O9 . 81.87(17) yes N3 . Mn1 . O9 . 91.56(13) yes N5 . Mn1 . N4 5_556 148.1(2) yes N4 . Mn1 . N4 5_556 139.3(3) yes N3 . Mn1 . N4 5_556 69.65(13) yes O9 . Mn1 . N4 5_556 99.23(18) yes N5 . Mn1 . N5 5_556 77.4(3) yes N4 . Mn1 . N5 5_556 148.1(2) yes N3 . Mn1 . N5 5_556 141.32(15) yes O9 . Mn1 . N5 5_556 88.52(19) yes N4 5_556 Mn1 . N5 5_556 72.17(19) yes N5 . Mn1 . O9 5_556 88.52(19) yes N4 . Mn1 . O9 5_556 99.23(18) yes N3 . Mn1 . O9 5_556 91.56(13) yes O9 . Mn1 . O9 5_556 176.9(3) yes N4 5_556 Mn1 . O9 5_556 81.87(17) yes N5 5_556 Mn1 . O9 5_556 89.0(2) yes C1 . O1 . Cr1 . 113.8(4) yes C2 . O2 . Cr1 . 114.1(4) yes C3 . O5 . Cr1 . 114.6(4) yes C4 . O6 . Cr1 . 114.1(4) yes H92 . O9 . H91 . 113.744 no H92 . O9 . Mn1 . 122.529 no H91 . O9 . Mn1 . 123.241 no C22 . N1 . C11 . 117.1(6) yes C22 . N1 . Cr1 . 111.0(4) yes C11 . N1 . Cr1 . 131.1(5) yes C21 . N2 . C20 . 119.9(6) yes C21 . N2 . Cr1 . 112.5(4) yes C20 . N2 . Cr1 . 127.5(5) yes C23 . N3 . C23 5_556 122.1(8) yes C23 . N3 . Mn1 . 119.0(4) yes C23 5_556 N3 . Mn1 . 119.0(4) yes C26 . N4 . C24 . 123.9(6) yes C26 . N4 . Mn1 . 116.7(4) yes C24 . N4 . Mn1 . 118.4(5) yes H51 . N5 . C28 . 102.792 no H51 . N5 . C27 . 104.656 no C28 . N5 . C27 . 114.3(6) yes H51 . N5 . Mn1 . 118.721 no C28 . N5 . Mn1 . 107.1(4) yes C27 . N5 . Mn1 . 109.4(4) yes C2 . C1 . O3 . 119.9(6) yes C2 . C1 . O1 . 114.3(5) yes O3 . C1 . O1 . 125.9(6) yes O4 . C2 . O2 . 124.5(6) yes O4 . C2 . C1 . 121.9(6) yes O2 . C2 . C1 . 113.6(5) yes C4 . C3 . O7 . 121.5(6) yes C4 . C3 . O5 . 113.8(5) yes O7 . C3 . O5 . 124.6(6) yes O8 . C4 . O6 . 124.9(7) yes O8 . C4 . C3 . 121.5(7) yes O6 . C4 . C3 . 113.6(6) yes H111 . C11 . C12 . 117.845 no H111 . C11 . N1 . 117.457 no C12 . C11 . N1 . 124.7(7) yes H121 . C12 . C13 . 120.278 no H121 . C12 . C11 . 120.615 no C13 . C12 . C11 . 119.1(7) yes H131 . C13 . C14 . 120.203 no H131 . C13 . C12 . 120.717 no C14 . C13 . C12 . 119.1(7) yes C22 . C14 . C15 . 117.3(6) yes C22 . C14 . C13 . 118.4(7) yes C15 . C14 . C13 . 124.3(6) yes H151 . C15 . C16 . 119.117 no H151 . C15 . C14 . 119.567 no C16 . C15 . C14 . 121.3(6) yes H161 . C16 . C17 . 118.741 no H161 . C16 . C15 . 119.308 no C17 . C16 . C15 . 121.9(7) yes C21 . C17 . C18 . 115.8(7) yes C21 . C17 . C16 . 118.5(7) yes C18 . C17 . C16 . 125.7(7) yes H181 . C18 . C19 . 119.410 no H181 . C18 . C17 . 119.169 no C19 . C18 . C17 . 121.4(7) yes H191 . C19 . C20 . 120.500 no H191 . C19 . C18 . 120.674 no C20 . C19 . C18 . 118.8(7) yes H201 . C20 . N2 . 119.232 no H201 . C20 . C19 . 119.637 no N2 . C20 . C19 . 121.1(7) yes C22 . C21 . N2 . 118.0(5) yes C22 . C21 . C17 . 119.1(6) yes N2 . C21 . C17 . 122.9(6) yes C14 . C22 . C21 . 121.8(6) yes C14 . C22 . N1 . 121.6(6) yes C21 . C22 . N1 . 116.7(5) yes C29 . C23 . C24 . 123.6(7) yes C29 . C23 . N3 . 120.7(7) yes C24 . C23 . N3 . 115.7(6) yes C25 . C24 . N4 . 126.8(7) yes C25 . C24 . C23 . 117.8(6) yes N4 . C24 . C23 . 115.4(6) yes H252 . C25 . H251 . 120.673 no H252 . C25 . C24 . 119.785 no H251 . C25 . C24 . 119.498 no H262 . C26 . H261 . 109.822 no H262 . C26 . C27 . 109.515 no H261 . C26 . C27 . 109.461 no H262 . C26 . N4 . 109.726 no H261 . C26 . N4 . 109.571 no C27 . C26 . N4 . 108.7(6) yes H272 . C27 . H271 . 109.494 no H272 . C27 . N5 . 109.571 no H271 . C27 . N5 . 109.521 no H272 . C27 . C26 . 109.300 no H271 . C27 . C26 . 109.297 no N5 . C27 . C26 . 109.6(6) yes H282 . C28 . H281 . 110.214 no H282 . C28 . N5 . 109.601 no H281 . C28 . N5 . 109.916 no H282 . C28 . C28 5_556 108.761 no H281 . C28 . C28 5_556 109.079 no N5 . C28 . C28 5_556 109.2(7) yes H292 . C29 . H291 . 118.797 no H292 . C29 . C30 . 119.424 no H291 . C29 . C30 . 2.328 no H292 . C29 . C23 . 122.411 no H291 . C29 . C23 . 118.791 no C30 . C29 . C23 . 118.1(9) yes H301 . C30 . C29 . 119.885 no H301 . C30 . C29 5_556 119.885 no C29 . C30 . C29 5_556 120.2(11) yes C29 . H291 . H291 5_556 148.120 no