# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_MnTPAIV_IV_18 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C36 H36 Ce2 Mn2 N18 O33' _chemical_formula_moiety 'C36 H36 Ce2 Mn2 N18 O33' _chemical_formula_weight 1638.90 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-Y,1/2+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2+Y,1/2-Z 7 1/2-X,1/2-Y,-Z 8 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 23.9480(4) _cell_length_b 14.5216(3) _cell_length_c 17.5302(3) _cell_angle_alpha 90.0000 _cell_angle_beta 119.004(8) _cell_angle_gamma 90.0000 _cell_volume 5331.8(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 20413 _cell_measurement_theta_min 2.73 _cell_measurement_theta_max 27.52 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.280 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.120 _exptl_crystal_density_diffrn 2.042 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3232.00 _exptl_absorpt_coefficient_mu 2.258 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.682 _exptl_absorpt_correction_T_max 0.763 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.143 _diffrn_reflns_number 20760 _diffrn_reflns_av_R_equivalents 0.0231 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 2.73 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measured_fraction_theta_full 0.989 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6049 _reflns_number_gt 5678 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0205 _refine_ls_wR_factor_ref 0.0485 _refine_ls_number_restraints 30 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6049 _refine_ls_number_parameters 411 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0170P)^2^+11.0898P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.45 _refine_diff_density_min -0.49 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ce Ce -0.2486 2.6331 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Mn Mn 0.3368 0.7283 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ce1 Ce 0.569695(5) 0.237907(7) 0.214768(7) 0.01194(4) Uani 1 8 d . . . Mn1 Mn 0.706863(13) 0.702664(19) 0.433062(18) 0.01082(6) Uani 1 8 d . . . O1 O 0.73542(6) 0.71003(9) 0.54981(9) 0.0128(3) Uani 1 8 d . . . O2 O 0.5 0.22647(13) 0.25 0.0153(4) Uani 1 4 d . . . O3 O 0.53477(7) 0.40412(10) 0.18418(9) 0.0169(3) Uani 1 8 d . . . O4 O 0.46613(8) 0.45934(11) 0.05741(10) 0.0251(3) Uani 1 8 d . . . O5 O 0.48738(7) 0.31297(10) 0.07427(9) 0.0179(3) Uani 1 8 d . . . O6 O 0.48053(8) 0.13147(11) 0.10955(10) 0.0230(3) Uani 1 8 d . . . O7 O 0.46877(12) 0.09270(19) -0.01692(15) 0.0666(8) Uani 1 8 d . . . O8 O 0.55665(7) 0.15710(10) 0.08021(10) 0.0222(3) Uani 1 8 d . . . O9 O 0.62044(7) 0.31545(10) 0.13386(10) 0.0206(3) Uani 1 8 d . . . O10 O 0.69990(8) 0.41240(11) 0.18824(11) 0.0275(4) Uani 1 8 d . . . O11 O 0.66733(7) 0.34634(11) 0.27137(10) 0.0212(3) Uani 1 8 d . . . O12 O 0.64055(7) 0.20628(10) 0.37233(10) 0.0193(3) Uani 1 8 d . . . O13 O 0.66499(7) 0.29331(11) 0.48508(10) 0.0219(3) Uani 1 8 d . . . O14 O 0.60062(7) 0.34252(10) 0.35387(9) 0.0173(3) Uani 1 8 d . . . O15 O 0.67192(7) 0.15422(11) 0.24553(11) 0.0246(3) Uani 1 8 d . . . O16 O 0.69278(10) 0.01427(14) 0.29539(16) 0.0505(6) Uani 1 8 d . . . O17 O 0.59780(8) 0.07276(10) 0.24918(11) 0.0235(3) Uani 1 8 d . . . N1 N 0.76016(8) 0.59329(11) 0.44369(10) 0.0133(3) Uani 1 8 d . . . N2 N 0.64356(8) 0.60090(11) 0.41688(10) 0.0126(3) Uani 1 8 d . . . N3 N 0.63005(8) 0.78203(11) 0.40032(11) 0.0140(3) Uani 1 8 d . . . N4 N 0.67303(8) 0.68822(11) 0.30465(10) 0.0133(3) Uani 1 8 d . . . N5 N 0.49499(8) 0.39411(12) 0.10381(11) 0.0163(3) Uani 1 8 d . . . N6 N 0.50091(10) 0.12491(14) 0.05545(14) 0.0289(4) Uani 1 8 d . . . N7 N 0.66416(8) 0.36009(12) 0.19795(12) 0.0183(3) Uani 1 8 d . . . N8 N 0.63600(8) 0.28148(12) 0.40625(11) 0.0162(3) Uani 1 8 d . . . N9 N 0.65588(10) 0.07810(14) 0.26443(14) 0.0280(4) Uani 1 8 d . . . C1 C 0.80953(9) 0.59263(14) 0.42751(13) 0.0154(4) Uani 1 8 d . . . C2 C 0.84406(10) 0.51322(14) 0.43795(14) 0.0187(4) Uani 1 8 d . . . C3 C 0.82743(10) 0.43400(15) 0.46600(14) 0.0203(4) Uani 1 8 d . . . C4 C 0.77488(10) 0.43424(14) 0.47958(13) 0.0176(4) Uani 1 8 d . . . C5 C 0.74132(9) 0.51518(13) 0.46718(13) 0.0146(4) Uani 1 8 d . . . C6 C 0.62223(10) 0.86924(14) 0.37045(13) 0.0170(4) Uani 1 8 d . . . C7 C 0.56767(10) 0.91807(15) 0.35140(14) 0.0204(4) Uani 1 8 d . . . C8 C 0.51976(11) 0.87586(16) 0.36119(14) 0.0223(4) Uani 1 8 d . . . C9 C 0.52701(10) 0.78500(15) 0.38887(14) 0.0202(4) Uani 1 8 d . . . C10 C 0.58307(10) 0.73913(13) 0.40831(13) 0.0153(4) Uani 1 8 d . . . C11 C 0.69414(10) 0.73784(14) 0.25874(14) 0.0168(4) Uani 1 8 d . . . C12 C 0.67335(10) 0.71941(15) 0.17213(14) 0.0206(4) Uani 1 8 d . . . C13 C 0.62905(11) 0.64974(16) 0.13169(14) 0.0222(4) Uani 1 8 d . . . C14 C 0.60706(10) 0.59995(14) 0.17918(13) 0.0186(4) Uani 1 8 d . . . C15 C 0.63027(9) 0.62037(13) 0.26636(13) 0.0137(4) Uani 1 8 d . . . C16 C 0.68339(9) 0.52636(13) 0.47850(13) 0.0139(4) Uani 1 8 d . . . C17 C 0.59799(10) 0.64286(14) 0.44268(14) 0.0171(4) Uani 1 8 d . . . C18 C 0.61089(10) 0.56685(14) 0.32390(13) 0.0174(4) Uani 1 8 d . . . H1 H 0.82078 0.64748 0.40865 0.0184 Uiso 1 8 calc R . . H2 H 0.87877 0.51289 0.42605 0.0224 Uiso 1 8 calc R . . H3 H 0.85192 0.37946 0.47598 0.0243 Uiso 1 8 calc R . . H4 H 0.76228 0.37969 0.49708 0.0211 Uiso 1 8 calc R . . H6 H 0.65481 0.89742 0.36243 0.0204 Uiso 1 8 calc R . . H7 H 0.56302 0.98 0.33176 0.0244 Uiso 1 8 calc R . . H8 H 0.4821 0.9089 0.34904 0.0268 Uiso 1 8 calc R . . H9 H 0.49401 0.75467 0.3944 0.0242 Uiso 1 8 calc R . . H11 H 0.72383 0.78629 0.28664 0.0202 Uiso 1 8 calc R . . H12 H 0.68909 0.75387 0.14052 0.0248 Uiso 1 8 calc R . . H13 H 0.61389 0.63623 0.07181 0.0267 Uiso 1 8 calc R . . H14 H 0.57642 0.55239 0.15217 0.0223 Uiso 1 8 calc R . . H16A H 0.65902 0.46802 0.46472 0.0167 Uiso 1 8 calc R . . H16B H 0.69614 0.54378 0.53938 0.0167 Uiso 1 8 calc R . . H17A H 0.55825 0.60602 0.41847 0.0205 Uiso 1 8 calc R . . H17B H 0.61733 0.64339 0.50702 0.0205 Uiso 1 8 calc R . . H18A H 0.56409 0.57171 0.29965 0.0209 Uiso 1 8 calc R . . H18B H 0.62145 0.50103 0.3233 0.0209 Uiso 1 8 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ce1 0.01222(6) 0.01211(6) 0.01444(6) -0.00004(4) 0.00879(5) 0.00027(4) Mn1 0.01167(14) 0.01095(14) 0.00915(14) -0.00281(10) 0.00451(11) -0.00081(10) O1 0.0146(7) 0.0130(6) 0.0107(7) -0.0037(5) 0.0060(6) -0.0013(5) O2 0.0154(10) 0.0167(10) 0.0171(10) 0.0000 0.0104(9) 0.0000 O3 0.0171(7) 0.0164(7) 0.0145(7) -0.0015(6) 0.0053(6) -0.0012(5) O4 0.0262(8) 0.0188(8) 0.0224(8) 0.0045(6) 0.0056(7) 0.0059(6) O5 0.0181(7) 0.0159(7) 0.0170(7) -0.0006(6) 0.0063(6) -0.0027(6) O6 0.0276(8) 0.0235(8) 0.0272(8) -0.0085(6) 0.0208(7) -0.0083(6) O7 0.0688(15) 0.1050(19) 0.0485(13) -0.0659(14) 0.0462(12) -0.0548(13) O8 0.0250(8) 0.0218(8) 0.0279(8) -0.0065(6) 0.0191(7) -0.0067(6) O9 0.0214(8) 0.0236(8) 0.0196(8) -0.0057(6) 0.0121(6) -0.0019(6) O10 0.0278(9) 0.0250(8) 0.0409(10) -0.0089(7) 0.0254(8) 0.0000(7) O11 0.0184(7) 0.0274(8) 0.0177(8) -0.0049(6) 0.0087(6) 0.0008(6) O12 0.0214(8) 0.0182(7) 0.0189(8) 0.0043(6) 0.0103(6) 0.0017(6) O13 0.0236(8) 0.0264(8) 0.0138(8) -0.0030(6) 0.0076(7) 0.0005(6) O14 0.0172(7) 0.0163(7) 0.0180(7) 0.0017(6) 0.0083(6) 0.0033(6) O15 0.0252(8) 0.0238(8) 0.0338(9) 0.0057(6) 0.0214(7) 0.0067(7) O16 0.0522(13) 0.0366(11) 0.0838(17) 0.0309(10) 0.0495(13) 0.0290(11) O17 0.0284(8) 0.0166(7) 0.0337(9) 0.0015(6) 0.0215(8) 0.0019(6) N1 0.0148(8) 0.0128(8) 0.0110(8) -0.0017(6) 0.0052(7) -0.0007(6) N2 0.0136(8) 0.0122(8) 0.0119(8) -0.0028(6) 0.0061(7) -0.0015(6) N3 0.0148(8) 0.0147(8) 0.0102(8) -0.0015(6) 0.0041(7) -0.0010(6) N4 0.0141(8) 0.0136(8) 0.0108(8) -0.0016(6) 0.0050(7) -0.0005(6) N5 0.0143(8) 0.0166(8) 0.0176(9) 0.0001(6) 0.0073(7) 0.0008(7) N6 0.0351(10) 0.0295(10) 0.0328(11) -0.0169(8) 0.0250(9) -0.0147(8) N7 0.0161(8) 0.0188(9) 0.0239(10) -0.0001(7) 0.0128(8) 0.0014(7) N8 0.0140(8) 0.0180(9) 0.0173(9) -0.0020(7) 0.0080(7) 0.0017(7) N9 0.0325(11) 0.0254(10) 0.0376(12) 0.0123(8) 0.0262(10) 0.0086(9) C1 0.0150(9) 0.0185(10) 0.0125(10) -0.0021(7) 0.0065(8) -0.0010(7) C2 0.0160(10) 0.0219(10) 0.0190(11) 0.0008(8) 0.0091(9) -0.0007(8) C3 0.0192(10) 0.0174(10) 0.0219(11) 0.0033(8) 0.0081(9) -0.0001(8) C4 0.0163(10) 0.0142(9) 0.0183(11) -0.0016(8) 0.0053(8) 0.0007(8) C5 0.0154(9) 0.0153(9) 0.0121(9) -0.0027(7) 0.0058(8) -0.0010(7) C6 0.0192(10) 0.0163(10) 0.0128(10) -0.0020(8) 0.0056(8) 0.0007(7) C7 0.0244(11) 0.0190(10) 0.0139(10) 0.0025(8) 0.0062(9) 0.0019(8) C8 0.0219(11) 0.0258(11) 0.0176(11) 0.0071(9) 0.0083(9) 0.0006(8) C9 0.0171(10) 0.0244(11) 0.0206(11) 0.0002(8) 0.0104(9) -0.0004(9) C10 0.0163(10) 0.0170(10) 0.0122(10) -0.0031(8) 0.0066(8) -0.0025(7) C11 0.0176(10) 0.0179(10) 0.0147(10) -0.0028(8) 0.0075(8) 0.0009(8) C12 0.0227(11) 0.0254(11) 0.0145(10) -0.0014(9) 0.0095(9) 0.0027(8) C13 0.0248(11) 0.0278(11) 0.0130(10) -0.0026(9) 0.0083(9) -0.0029(8) C14 0.0177(10) 0.0193(10) 0.0158(10) -0.0023(8) 0.0059(9) -0.0021(8) C15 0.0127(9) 0.0135(9) 0.0128(10) -0.0003(7) 0.0045(8) -0.0005(7) C16 0.0154(9) 0.0129(9) 0.0130(10) -0.0021(7) 0.0064(8) 0.0018(7) C17 0.0170(10) 0.0175(10) 0.0210(11) -0.0021(8) 0.0125(9) -0.0011(8) C18 0.0177(10) 0.0188(10) 0.0129(10) -0.0074(8) 0.0052(8) -0.0037(8) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction PROCESS-AUTO _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2011)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ce1 O2 2.0480(2) yes . . Ce1 O3 2.5255(14) yes . . Ce1 O5 2.5361(13) yes . . Ce1 O6 2.5557(15) yes . . Ce1 O8 2.5148(18) yes . . Ce1 O9 2.535(2) yes . . Ce1 O11 2.5848(16) yes . . Ce1 O12 2.4848(14) yes . . Ce1 O14 2.6554(15) yes . . Ce1 O15 2.5457(17) yes . . Ce1 O17 2.4849(15) yes . . Mn1 Mn1 2.6390(4) yes . 7_666 Mn1 O1 1.8195(15) yes . . Mn1 O1 1.7904(14) yes . 7_666 Mn1 N1 1.9889(18) yes . . Mn1 N2 2.0360(18) yes . . Mn1 N3 2.0044(18) yes . . Mn1 N4 1.9998(17) yes . . O3 N5 1.270(2) yes . . O4 N5 1.221(2) yes . . O5 N5 1.264(2) yes . . O6 N6 1.263(4) yes . . O7 N6 1.214(3) yes . . O8 N6 1.276(3) yes . . O9 N7 1.280(2) yes . . O10 N7 1.216(3) yes . . O11 N7 1.268(3) yes . . O12 N8 1.273(2) yes . . O13 N8 1.221(2) yes . . O14 N8 1.262(2) yes . . O15 N9 1.266(3) yes . . O16 N9 1.212(3) yes . . O17 N9 1.285(3) yes . . N1 C1 1.343(3) yes . . N1 C5 1.356(3) yes . . N2 C16 1.500(2) yes . . N2 C17 1.498(3) yes . . N2 C18 1.509(3) yes . . N3 C6 1.348(3) yes . . N3 C10 1.351(3) yes . . N4 C11 1.348(3) yes . . N4 C15 1.343(2) yes . . C1 C2 1.379(3) yes . . C2 C3 1.383(3) yes . . C3 C4 1.390(4) yes . . C4 C5 1.380(3) yes . . C5 C16 1.502(4) yes . . C6 C7 1.378(3) yes . . C7 C8 1.383(4) yes . . C8 C9 1.387(3) yes . . C9 C10 1.385(3) yes . . C10 C17 1.495(3) yes . . C11 C12 1.375(3) yes . . C12 C13 1.386(3) yes . . C13 C14 1.385(4) yes . . C14 C15 1.382(3) yes . . C15 C18 1.514(4) yes . . C1 H1 0.950 no . . C2 H2 0.950 no . . C3 H3 0.950 no . . C4 H4 0.950 no . . C6 H6 0.950 no . . C7 H7 0.950 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C13 H13 0.950 no . . C14 H14 0.950 no . . C16 H16A 0.990 no . . C16 H16B 0.990 no . . C17 H17A 0.990 no . . C17 H17B 0.990 no . . C18 H18A 0.990 no . . C18 H18B 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O2 Ce1 O3 84.67(7) yes . . . O2 Ce1 O5 87.96(5) yes . . . O2 Ce1 O6 69.56(6) yes . . . O2 Ce1 O8 119.75(5) yes . . . O2 Ce1 O9 152.44(5) yes . . . O2 Ce1 O11 130.65(6) yes . . . O2 Ce1 O12 82.35(5) yes . . . O2 Ce1 O14 71.01(5) yes . . . O2 Ce1 O15 137.56(6) yes . . . O2 Ce1 O17 90.74(7) yes . . . O3 Ce1 O5 50.33(4) yes . . . O3 Ce1 O6 110.49(4) yes . . . O3 Ce1 O8 111.66(5) yes . . . O3 Ce1 O9 69.88(6) yes . . . O3 Ce1 O11 69.15(5) yes . . . O3 Ce1 O12 112.96(5) yes . . . O3 Ce1 O14 64.18(4) yes . . . O3 Ce1 O15 133.37(6) yes . . . O3 Ce1 O17 175.40(7) yes . . . O5 Ce1 O6 64.85(5) yes . . . O5 Ce1 O8 66.74(5) yes . . . O5 Ce1 O9 67.88(5) yes . . . O5 Ce1 O11 104.09(5) yes . . . O5 Ce1 O12 161.67(5) yes . . . O5 Ce1 O14 112.66(5) yes . . . O5 Ce1 O15 128.73(6) yes . . . O5 Ce1 O17 129.95(5) yes . . . O6 Ce1 O8 50.24(6) yes . . . O6 Ce1 O9 108.92(6) yes . . . O6 Ce1 O11 158.31(7) yes . . . O6 Ce1 O12 124.87(5) yes . . . O6 Ce1 O14 140.55(6) yes . . . O6 Ce1 O15 104.20(5) yes . . . O6 Ce1 O17 67.96(5) yes . . . O8 Ce1 O9 63.75(5) yes . . . O8 Ce1 O11 108.79(6) yes . . . O8 Ce1 O12 131.58(5) yes . . . O8 Ce1 O14 168.76(6) yes . . . O8 Ce1 O15 69.22(5) yes . . . O8 Ce1 O17 70.93(6) yes . . . O9 Ce1 O11 49.79(5) yes . . . O9 Ce1 O12 116.73(5) yes . . . O9 Ce1 O14 105.29(5) yes . . . O9 Ce1 O15 70.00(6) yes . . . O9 Ce1 O17 114.68(6) yes . . . O11 Ce1 O12 71.51(5) yes . . . O11 Ce1 O14 60.09(6) yes . . . O11 Ce1 O15 67.14(5) yes . . . O11 Ce1 O17 113.99(5) yes . . . O12 Ce1 O14 49.37(5) yes . . . O12 Ce1 O15 66.92(6) yes . . . O12 Ce1 O17 65.99(5) yes . . . O14 Ce1 O15 105.50(5) yes . . . O14 Ce1 O17 114.02(5) yes . . . O15 Ce1 O17 50.83(6) yes . . . Mn1 Mn1 O1 42.60(5) yes 7_666 . . Mn1 Mn1 O1 43.46(5) yes 7_666 . 7_666 Mn1 Mn1 N1 98.20(4) yes 7_666 . . Mn1 Mn1 N2 135.32(5) yes 7_666 . . Mn1 Mn1 N3 99.74(5) yes 7_666 . . Mn1 Mn1 N4 140.43(6) yes 7_666 . . O1 Mn1 O1 86.05(7) yes . . 7_666 O1 Mn1 N1 93.87(7) yes . . . O1 Mn1 N2 92.74(7) yes . . . O1 Mn1 N3 94.62(7) yes . . . O1 Mn1 N4 176.88(7) yes . . . O1 Mn1 N1 98.14(7) yes 7_666 . . O1 Mn1 N2 178.09(6) yes 7_666 . . O1 Mn1 N3 99.64(7) yes 7_666 . . O1 Mn1 N4 96.98(7) yes 7_666 . . N1 Mn1 N2 80.45(7) yes . . . N1 Mn1 N3 160.76(6) yes . . . N1 Mn1 N4 85.01(7) yes . . . N2 Mn1 N3 81.92(7) yes . . . N2 Mn1 N4 84.21(7) yes . . . N3 Mn1 N4 85.60(8) yes . . . Mn1 O1 Mn1 93.95(8) yes . . 7_666 Ce1 O2 Ce1 170.70(11) yes . . 2_655 Ce1 O3 N5 96.85(11) yes . . . Ce1 O5 N5 96.49(9) yes . . . Ce1 O6 N6 95.49(13) yes . . . Ce1 O8 N6 97.11(16) yes . . . Ce1 O9 N7 98.27(15) yes . . . Ce1 O11 N7 96.23(10) yes . . . Ce1 O12 N8 101.17(10) yes . . . Ce1 O14 N8 93.23(12) yes . . . Ce1 O15 N9 95.14(15) yes . . . Ce1 O17 N9 97.51(12) yes . . . Mn1 N1 C1 125.21(14) yes . . . Mn1 N1 C5 113.79(16) yes . . . C1 N1 C5 120.97(18) yes . . . Mn1 N2 C16 104.65(11) yes . . . Mn1 N2 C17 105.36(12) yes . . . Mn1 N2 C18 110.45(15) yes . . . C16 N2 C17 112.21(18) yes . . . C16 N2 C18 110.92(15) yes . . . C17 N2 C18 112.78(15) yes . . . Mn1 N3 C6 125.92(17) yes . . . Mn1 N3 C10 113.57(13) yes . . . C6 N3 C10 120.49(19) yes . . . Mn1 N4 C11 123.47(12) yes . . . Mn1 N4 C15 115.73(16) yes . . . C11 N4 C15 120.64(18) yes . . . O3 N5 O4 121.88(17) yes . . . O3 N5 O5 116.28(15) yes . . . O4 N5 O5 121.84(15) yes . . . O6 N6 O7 122.3(3) yes . . . O6 N6 O8 116.01(19) yes . . . O7 N6 O8 121.7(3) yes . . . O9 N7 O10 121.7(2) yes . . . O9 N7 O11 115.61(19) yes . . . O10 N7 O11 122.72(16) yes . . . O12 N8 O13 121.25(16) yes . . . O12 N8 O14 116.23(16) yes . . . O13 N8 O14 122.51(18) yes . . . O15 N9 O16 122.5(2) yes . . . O15 N9 O17 115.68(18) yes . . . O16 N9 O17 121.8(2) yes . . . N1 C1 C2 120.7(2) yes . . . C1 C2 C3 119.0(3) yes . . . C2 C3 C4 120.0(2) yes . . . C3 C4 C5 118.8(2) yes . . . N1 C5 C4 120.4(2) yes . . . N1 C5 C16 114.46(17) yes . . . C4 C5 C16 125.1(2) yes . . . N3 C6 C7 121.0(2) yes . . . C6 C7 C8 119.2(2) yes . . . C7 C8 C9 119.6(2) yes . . . C8 C9 C10 119.0(2) yes . . . N3 C10 C9 120.61(18) yes . . . N3 C10 C17 115.1(2) yes . . . C9 C10 C17 124.2(2) yes . . . N4 C11 C12 121.01(19) yes . . . C11 C12 C13 119.0(2) yes . . . C12 C13 C14 119.6(2) yes . . . C13 C14 C15 119.12(19) yes . . . N4 C15 C14 120.7(2) yes . . . N4 C15 C18 116.71(18) yes . . . C14 C15 C18 122.55(18) yes . . . N2 C16 C5 106.76(19) yes . . . N2 C17 C10 109.0(2) yes . . . N2 C18 C15 112.69(16) yes . . . N1 C1 H1 119.652 no . . . C2 C1 H1 119.632 no . . . C1 C2 H2 120.493 no . . . C3 C2 H2 120.475 no . . . C2 C3 H3 120.025 no . . . C4 C3 H3 120.006 no . . . C3 C4 H4 120.603 no . . . C5 C4 H4 120.602 no . . . N3 C6 H6 119.519 no . . . C7 C6 H6 119.528 no . . . C6 C7 H7 120.382 no . . . C8 C7 H7 120.400 no . . . C7 C8 H8 120.187 no . . . C9 C8 H8 120.191 no . . . C8 C9 H9 120.495 no . . . C10 C9 H9 120.466 no . . . N4 C11 H11 119.488 no . . . C12 C11 H11 119.498 no . . . C11 C12 H12 120.522 no . . . C13 C12 H12 120.523 no . . . C12 C13 H13 120.223 no . . . C14 C13 H13 120.222 no . . . C13 C14 H14 120.450 no . . . C15 C14 H14 120.435 no . . . N2 C16 H16A 110.371 no . . . N2 C16 H16B 110.367 no . . . C5 C16 H16A 110.375 no . . . C5 C16 H16B 110.370 no . . . H16A C16 H16B 108.597 no . . . N2 C17 H17A 109.891 no . . . N2 C17 H17B 109.886 no . . . C10 C17 H17A 109.888 no . . . C10 C17 H17B 109.886 no . . . H17A C17 H17B 108.302 no . . . N2 C18 H18A 109.065 no . . . N2 C18 H18B 109.057 no . . . C15 C18 H18A 109.050 no . . . C15 C18 H18B 109.039 no . . . H18A C18 H18B 107.826 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O2 Ce1 O3 N5 -93.12(9) no . . . . O2 Ce1 O5 N5 86.12(11) no . . . . O2 Ce1 O6 N6 171.22(10) no . . . . O2 Ce1 O8 N6 3.43(10) no . . . . O2 Ce1 O9 N7 101.11(10) no . . . . O2 Ce1 O11 N7 -141.69(8) no . . . . O2 Ce1 O12 N8 -71.26(11) no . . . . O2 Ce1 O14 N8 96.06(10) no . . . . O2 Ce1 O15 N9 24.63(13) no . . . . O2 Ce1 O17 N9 -155.02(9) no . . . . O3 Ce1 O5 N5 1.35(8) no . . . . O5 Ce1 O3 N5 -1.35(8) no . . . . O3 Ce1 O6 N6 95.41(9) no . . . . O6 Ce1 O3 N5 -27.28(12) no . . . . O3 Ce1 O8 N6 -92.99(8) no . . . . O8 Ce1 O3 N5 26.83(12) no . . . . O3 Ce1 O9 N7 77.42(8) no . . . . O9 Ce1 O3 N5 76.12(10) no . . . . O3 Ce1 O11 N7 -78.95(8) no . . . . O11 Ce1 O3 N5 129.53(12) no . . . . O3 Ce1 O12 N8 9.61(12) no . . . . O12 Ce1 O3 N5 -172.47(9) no . . . . O3 Ce1 O14 N8 -170.65(11) no . . . . O14 Ce1 O3 N5 -164.58(12) no . . . . O3 Ce1 O15 N9 172.17(6) no . . . . O15 Ce1 O3 N5 108.21(10) no . . . . O5 Ce1 O6 N6 73.58(8) no . . . . O6 Ce1 O5 N5 154.44(13) no . . . . O5 Ce1 O8 N6 -69.69(8) no . . . . O8 Ce1 O5 N5 -150.11(12) no . . . . O5 Ce1 O9 N7 131.61(9) no . . . . O9 Ce1 O5 N5 -80.29(10) no . . . . O5 Ce1 O11 N7 -42.07(10) no . . . . O11 Ce1 O5 N5 -45.42(11) no . . . . O5 Ce1 O14 N8 175.43(8) no . . . . O14 Ce1 O5 N5 17.69(12) no . . . . O5 Ce1 O15 N9 -119.43(9) no . . . . O15 Ce1 O5 N5 -117.23(10) no . . . . O5 Ce1 O17 N9 117.03(9) no . . . . O17 Ce1 O5 N5 175.38(9) no . . . . O6 Ce1 O8 N6 6.19(6) no . . . . O8 Ce1 O6 N6 -6.23(6) no . . . . O6 Ce1 O9 N7 -177.01(7) no . . . . O9 Ce1 O6 N6 20.49(9) no . . . . O6 Ce1 O11 N7 14.25(19) no . . . . O11 Ce1 O6 N6 10.50(18) no . . . . O6 Ce1 O12 N8 -129.72(9) no . . . . O12 Ce1 O6 N6 -124.43(8) no . . . . O6 Ce1 O14 N8 97.99(10) no . . . . O14 Ce1 O6 N6 169.28(6) no . . . . O6 Ce1 O15 N9 -50.47(10) no . . . . O15 Ce1 O6 N6 -52.88(9) no . . . . O6 Ce1 O17 N9 137.45(12) no . . . . O17 Ce1 O6 N6 -89.23(10) no . . . . O8 Ce1 O9 N7 -154.35(9) no . . . . O9 Ce1 O8 N6 -145.51(9) no . . . . O8 Ce1 O11 N7 27.77(9) no . . . . O11 Ce1 O8 N6 -167.37(7) no . . . . O8 Ce1 O12 N8 165.35(8) no . . . . O12 Ce1 O8 N6 111.03(8) no . . . . O8 Ce1 O15 N9 -87.19(9) no . . . . O15 Ce1 O8 N6 137.25(9) no . . . . O8 Ce1 O17 N9 83.61(10) no . . . . O17 Ce1 O8 N6 82.95(8) no . . . . O9 Ce1 O11 N7 1.84(7) no . . . . O11 Ce1 O9 N7 -1.83(6) no . . . . O9 Ce1 O12 N8 87.78(11) no . . . . O12 Ce1 O9 N7 -28.88(10) no . . . . O9 Ce1 O14 N8 -112.55(9) no . . . . O14 Ce1 O9 N7 22.94(9) no . . . . O9 Ce1 O15 N9 -155.77(10) no . . . . O15 Ce1 O9 N7 -78.32(8) no . . . . O9 Ce1 O17 N9 35.98(10) no . . . . O17 Ce1 O9 N7 -103.22(8) no . . . . O11 Ce1 O12 N8 66.29(10) no . . . . O12 Ce1 O11 N7 156.48(10) no . . . . O11 Ce1 O14 N8 -90.89(9) no . . . . O14 Ce1 O11 N7 -150.36(10) no . . . . O11 Ce1 O15 N9 150.54(11) no . . . . O15 Ce1 O11 N7 84.39(10) no . . . . O11 Ce1 O17 N9 -19.06(12) no . . . . O17 Ce1 O11 N7 104.68(9) no . . . . O12 Ce1 O14 N8 -0.24(8) no . . . . O14 Ce1 O12 N8 0.24(8) no . . . . O12 Ce1 O15 N9 71.76(9) no . . . . O15 Ce1 O12 N8 138.67(11) no . . . . O12 Ce1 O17 N9 -73.73(9) no . . . . O17 Ce1 O12 N8 -165.51(13) no . . . . O14 Ce1 O15 N9 103.26(9) no . . . . O15 Ce1 O14 N8 -39.54(10) no . . . . O14 Ce1 O17 N9 -85.53(11) no . . . . O17 Ce1 O14 N8 14.02(11) no . . . . O15 Ce1 O17 N9 5.29(8) no . . . . O17 Ce1 O15 N9 -5.34(7) no . . . . Mn1 Mn1 O1 Mn1 0.0 no 7_666 . . 7_666 O1 Mn1 Mn1 O1 -180.00(7) no . . 7_666 7_666 O1 Mn1 Mn1 O1 0.00(6) no . . 7_666 . O1 Mn1 Mn1 N1 -93.21(7) no . . 7_666 7_666 O1 Mn1 Mn1 N2 -177.89(7) no . . 7_666 7_666 O1 Mn1 Mn1 N3 93.78(7) no . . 7_666 7_666 O1 Mn1 Mn1 N4 -1.12(7) no . . 7_666 7_666 Mn1 Mn1 O1 Mn1 0.000(12) no 7_666 . 7_666 7_666 O1 Mn1 Mn1 O1 0.00(6) no 7_666 . 7_666 7_666 O1 Mn1 Mn1 O1 180.00(7) no 7_666 . 7_666 . O1 Mn1 Mn1 N1 86.79(7) no 7_666 . 7_666 7_666 O1 Mn1 Mn1 N2 2.11(7) no 7_666 . 7_666 7_666 O1 Mn1 Mn1 N3 -86.22(7) no 7_666 . 7_666 7_666 O1 Mn1 Mn1 N4 178.88(7) no 7_666 . 7_666 7_666 Mn1 Mn1 N1 C1 -69.71(11) no 7_666 . . . Mn1 Mn1 N1 C5 112.08(8) no 7_666 . . . N1 Mn1 Mn1 O1 93.21(6) no . . 7_666 7_666 N1 Mn1 Mn1 O1 -86.79(6) no . . 7_666 . N1 Mn1 Mn1 N1 -180.00(6) no . . 7_666 7_666 N1 Mn1 Mn1 N2 95.32(6) no . . 7_666 7_666 N1 Mn1 Mn1 N3 6.99(6) no . . 7_666 7_666 N1 Mn1 Mn1 N4 -87.92(7) no . . 7_666 7_666 Mn1 Mn1 N2 C16 -54.54(14) no 7_666 . . . Mn1 Mn1 N2 C17 63.95(9) no 7_666 . . . Mn1 Mn1 N2 C18 -173.98(4) no 7_666 . . . N2 Mn1 Mn1 O1 177.89(8) no . . 7_666 7_666 N2 Mn1 Mn1 O1 -2.11(7) no . . 7_666 . N2 Mn1 Mn1 N1 -95.32(8) no . . 7_666 7_666 N2 Mn1 Mn1 N2 -180.00(7) no . . 7_666 7_666 N2 Mn1 Mn1 N3 91.67(8) no . . 7_666 7_666 N2 Mn1 Mn1 N4 -3.24(8) no . . 7_666 7_666 Mn1 Mn1 N3 C6 64.65(13) no 7_666 . . . Mn1 Mn1 N3 C10 -117.17(10) no 7_666 . . . N3 Mn1 Mn1 O1 -93.78(6) no . . 7_666 7_666 N3 Mn1 Mn1 O1 86.22(6) no . . 7_666 . N3 Mn1 Mn1 N1 -6.99(6) no . . 7_666 7_666 N3 Mn1 Mn1 N2 -91.67(7) no . . 7_666 7_666 N3 Mn1 Mn1 N3 180.00(6) no . . 7_666 7_666 N3 Mn1 Mn1 N4 85.09(7) no . . 7_666 7_666 Mn1 Mn1 N4 C11 -1.56(19) no 7_666 . . . Mn1 Mn1 N4 C15 173.82(5) no 7_666 . . . N4 Mn1 Mn1 O1 1.12(8) no . . 7_666 7_666 N4 Mn1 Mn1 O1 -178.88(8) no . . 7_666 . N4 Mn1 Mn1 N1 87.92(8) no . . 7_666 7_666 N4 Mn1 Mn1 N2 3.24(9) no . . 7_666 7_666 N4 Mn1 Mn1 N3 -85.09(8) no . . 7_666 7_666 N4 Mn1 Mn1 N4 180.00(8) no . . 7_666 7_666 O1 Mn1 O1 Mn1 0.00(6) no . . 7_666 7_666 O1 Mn1 O1 Mn1 0.00(6) no 7_666 . . 7_666 O1 Mn1 N1 C1 -112.34(11) no . . . . O1 Mn1 N1 C5 69.44(10) no . . . . N1 Mn1 O1 Mn1 97.91(7) no . . . 7_666 O1 Mn1 N2 C16 -55.97(11) no . . . . O1 Mn1 N2 C17 62.52(8) no . . . . O1 Mn1 N2 C18 -175.41(10) no . . . . N2 Mn1 O1 Mn1 178.51(7) no . . . 7_666 O1 Mn1 N3 C6 107.30(13) no . . . . O1 Mn1 N3 C10 -74.51(11) no . . . . N3 Mn1 O1 Mn1 -99.38(7) no . . . 7_666 O1 Mn1 N1 C1 -25.78(12) no 7_666 . . . O1 Mn1 N1 C5 156.00(9) no 7_666 . . . N1 Mn1 O1 Mn1 -93.35(7) no . . 7_666 7_666 O1 Mn1 N3 C6 20.53(15) no 7_666 . . . O1 Mn1 N3 C10 -161.29(11) no 7_666 . . . N3 Mn1 O1 Mn1 94.02(7) no . . 7_666 7_666 O1 Mn1 N4 C11 -0.78(14) no 7_666 . . . O1 Mn1 N4 C15 174.60(11) no 7_666 . . . N4 Mn1 O1 Mn1 -179.28(7) no . . 7_666 7_666 N1 Mn1 N2 C16 37.49(10) no . . . . N1 Mn1 N2 C17 155.98(9) no . . . . N1 Mn1 N2 C18 -81.95(10) no . . . . N2 Mn1 N1 C1 155.53(12) no . . . . N2 Mn1 N1 C5 -22.69(9) no . . . . N1 Mn1 N4 C11 -98.40(14) no . . . . N1 Mn1 N4 C15 76.98(12) no . . . . N4 Mn1 N1 C1 70.58(12) no . . . . N4 Mn1 N1 C5 -107.64(10) no . . . . N2 Mn1 N3 C6 -160.58(14) no . . . . N2 Mn1 N3 C10 17.60(11) no . . . . N3 Mn1 N2 C16 -150.26(12) no . . . . N3 Mn1 N2 C17 -31.77(8) no . . . . N3 Mn1 N2 C18 90.31(10) no . . . . N2 Mn1 N4 C11 -179.27(14) no . . . . N2 Mn1 N4 C15 -3.90(12) no . . . . N4 Mn1 N2 C16 123.38(11) no . . . . N4 Mn1 N2 C17 -118.13(9) no . . . . N4 Mn1 N2 C18 3.95(10) no . . . . N3 Mn1 N4 C11 98.42(13) no . . . . N3 Mn1 N4 C15 -86.20(12) no . . . . N4 Mn1 N3 C6 -75.82(14) no . . . . N4 Mn1 N3 C10 102.37(11) no . . . . Ce1 O3 N5 O4 -177.00(18) no . . . . Ce1 O3 N5 O5 2.3(2) no . . . . Ce1 O5 N5 O3 -2.3(2) no . . . . Ce1 O5 N5 O4 177.01(18) no . . . . Ce1 O6 N6 O7 -167.14(16) no . . . . Ce1 O6 N6 O8 10.54(17) no . . . . Ce1 O8 N6 O6 -10.75(17) no . . . . Ce1 O8 N6 O7 166.94(16) no . . . . Ce1 O9 N7 O10 -176.55(14) no . . . . Ce1 O9 N7 O11 3.16(16) no . . . . Ce1 O11 N7 O9 -3.09(16) no . . . . Ce1 O11 N7 O10 176.62(15) no . . . . Ce1 O12 N8 O13 -179.73(16) no . . . . Ce1 O12 N8 O14 -0.4(2) no . . . . Ce1 O14 N8 O12 0.39(18) no . . . . Ce1 O14 N8 O13 179.69(18) no . . . . Ce1 O15 N9 O16 -170.69(19) no . . . . Ce1 O15 N9 O17 8.9(2) no . . . . Ce1 O17 N9 O15 -9.2(2) no . . . . Ce1 O17 N9 O16 170.43(18) no . . . . Mn1 N1 C1 C2 179.15(10) no . . . . Mn1 N1 C5 C4 -178.13(11) no . . . . Mn1 N1 C5 C16 1.27(18) no . . . . C1 N1 C5 C4 3.6(2) no . . . . C1 N1 C5 C16 -177.03(14) no . . . . C5 N1 C1 C2 -2.8(2) no . . . . Mn1 N2 C16 C5 -45.53(14) no . . . . Mn1 N2 C17 C10 40.61(13) no . . . . Mn1 N2 C18 C15 -3.56(19) no . . . . C16 N2 C17 C10 153.91(12) no . . . . C17 N2 C16 C5 -159.26(13) no . . . . C16 N2 C18 C15 -119.12(18) no . . . . C18 N2 C16 C5 73.59(19) no . . . . C17 N2 C18 C15 114.04(19) no . . . . C18 N2 C17 C10 -79.94(18) no . . . . Mn1 N3 C6 C7 -178.80(11) no . . . . Mn1 N3 C10 C9 179.45(12) no . . . . Mn1 N3 C10 C17 2.1(2) no . . . . C6 N3 C10 C9 -2.3(3) no . . . . C6 N3 C10 C17 -179.64(16) no . . . . C10 N3 C6 C7 3.1(3) no . . . . Mn1 N4 C11 C12 174.07(12) no . . . . Mn1 N4 C15 C14 -175.47(12) no . . . . Mn1 N4 C15 C18 2.8(2) no . . . . C11 N4 C15 C14 0.0(3) no . . . . C11 N4 C15 C18 178.34(16) no . . . . C15 N4 C11 C12 -1.1(3) no . . . . N1 C1 C2 C3 -0.4(3) no . . . . C1 C2 C3 C4 2.8(3) no . . . . C2 C3 C4 C5 -2.0(3) no . . . . C3 C4 C5 N1 -1.2(3) no . . . . C3 C4 C5 C16 179.50(15) no . . . . N1 C5 C16 N2 30.28(19) no . . . . C4 C5 C16 N2 -150.35(17) no . . . . N3 C6 C7 C8 -1.6(3) no . . . . C6 C7 C8 C9 -0.8(3) no . . . . C7 C8 C9 C10 1.6(3) no . . . . C8 C9 C10 N3 -0.1(3) no . . . . C8 C9 C10 C17 177.00(18) no . . . . N3 C10 C17 N2 -29.3(2) no . . . . C9 C10 C17 N2 153.41(19) no . . . . N4 C11 C12 C13 1.3(3) no . . . . C11 C12 C13 C14 -0.4(3) no . . . . C12 C13 C14 C15 -0.6(3) no . . . . C13 C14 C15 N4 0.8(3) no . . . . C13 C14 C15 C18 -177.42(18) no . . . . N4 C15 C18 N2 0.6(3) no . . . . C14 C15 C18 N2 178.87(17) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O1 C1 3.153(3) no . 7_666 O1 C5 3.213(3) no . . O1 C6 3.206(3) no . 7_666 O1 C10 3.296(2) no . . O1 C11 3.032(3) no . 7_666 O1 C16 2.953(2) no . . O1 C17 3.052(2) no . . O2 O3 3.100(2) no . 2_655 O2 O5 3.2025(18) no . 2_655 O2 O6 2.659(2) no . 2_655 O2 O12 3.0024(14) no . 2_655 O2 O14 2.7762(18) no . 2_655 O2 O17 3.240(2) no . 2_655 O2 N5 3.494(2) no . . O2 N5 3.494(2) no . 2_655 O2 N8 3.1776(15) no . . O2 N8 3.1776(15) no . 2_655 O3 O3 3.439(3) no . 2_655 O3 O14 3.108(2) no . 2_655 O3 N7 3.057(3) no . . O4 O14 3.204(3) no . 2_655 O5 O7 3.506(3) no . . O5 O13 3.286(2) no . 2_655 O5 O14 2.964(3) no . 2_655 O5 N6 2.788(3) no . . O5 N8 3.168(3) no . 2_655 O6 O12 3.253(3) no . 2_655 O6 N8 3.444(3) no . 2_655 O8 N9 3.154(2) no . . O9 N5 3.012(3) no . . O11 N8 2.960(3) no . . O12 O16 3.577(3) no . . O12 N9 2.802(3) no . . O14 N5 2.829(3) no . 2_655 O15 N7 3.085(2) no . . O17 N6 3.138(2) no . . N1 N3 3.271(2) no . 7_666 N1 C3 2.736(3) no . . N1 C6 3.154(2) no . 7_666 N1 C11 3.528(3) no . . N1 C15 3.181(2) no . . N1 C18 3.171(3) no . . N3 C1 3.206(3) no . 7_666 N3 C8 2.747(3) no . . N3 C11 3.553(4) no . . N3 C15 3.322(3) no . . N3 C18 3.343(3) no . . N4 C1 3.229(2) no . . N4 C5 3.548(2) no . . N4 C6 3.329(3) no . . N4 C10 3.505(4) no . . N4 C13 2.742(3) no . . N5 N7 3.591(3) no . . N5 N8 3.466(3) no . 2_655 C1 C4 2.747(3) no . . C1 C6 3.148(3) no . 7_666 C1 C7 3.555(3) no . 7_666 C1 C11 3.593(3) no . . C2 C5 2.746(4) no . . C2 C6 3.495(3) no . 7_666 C2 C7 3.396(3) no . 7_666 C5 C6 3.546(2) no . 7_666 C5 C15 3.567(2) no . . C5 C18 3.003(2) no . . C6 C9 2.741(4) no . . C7 C10 2.743(3) no . . C10 C18 3.138(3) no . . C11 C14 2.736(3) no . . C12 C15 2.741(4) no . . C15 C16 3.567(3) no . . C15 C17 3.546(4) no . . O1 O10 3.431(3) no . 4_565 O3 C14 3.352(3) no . . O3 C18 3.252(2) no . . O4 O4 3.353(3) no . 3_665 O4 N2 3.532(3) no . 2_655 O4 C13 3.371(2) no . 3_665 O4 C16 3.461(3) no . 2_655 O4 C17 3.075(3) no . 2_655 O5 C13 3.368(2) no . 3_665 O6 C3 3.425(2) no . 8_454 O6 C7 3.489(3) no . 2_645 O7 O7 2.996(4) no . 3_655 O7 N6 3.383(4) no . 3_655 O7 C2 3.102(4) no . 8_454 O7 C3 3.273(4) no . 8_454 O7 C8 2.966(4) no . 4_564 O7 C9 3.172(4) no . 4_564 O8 C1 3.404(3) no . 6_645 O8 C2 3.295(3) no . 6_645 O8 C8 3.530(3) no . 4_564 O8 C9 3.186(3) no . 4_564 O9 C17 3.184(3) no . 4_564 O10 O1 3.431(3) no . 4_564 O10 O16 2.857(3) no . 6_655 O10 C11 3.383(3) no . 6_645 O10 C14 3.470(3) no . . O11 C4 3.531(2) no . . O12 C3 3.265(3) no . 7_656 O12 C4 3.147(2) no . 7_656 O13 C3 3.393(3) no . 7_656 O13 C4 3.372(3) no . . O13 C4 3.537(3) no . 7_656 O13 C12 3.192(3) no . 4_565 O13 C13 3.190(4) no . 4_565 O13 C16 3.422(2) no . . O14 C16 3.410(2) no . . O14 C18 3.328(3) no . . O15 C1 3.392(3) no . 6_645 O15 C11 3.464(3) no . 6_645 O15 C12 3.395(3) no . 6_645 O16 O10 2.857(3) no . 6_645 O16 C6 3.343(4) no . 1_545 O17 C6 3.520(3) no . 1_545 O17 C7 3.167(3) no . 1_545 N2 O4 3.532(3) no . 2_655 N6 O7 3.383(4) no . 3_655 N6 C9 3.521(4) no . 4_564 N7 C11 3.570(3) no . 6_645 C1 O8 3.404(3) no . 6_655 C1 O15 3.392(3) no . 6_655 C2 O7 3.102(4) no . 8_555 C2 O8 3.295(3) no . 6_655 C3 O6 3.425(2) no . 8_555 C3 O7 3.273(4) no . 8_555 C3 O12 3.265(3) no . 7_656 C3 O13 3.393(3) no . 7_656 C4 O11 3.531(2) no . . C4 O12 3.147(2) no . 7_656 C4 O13 3.372(3) no . . C4 O13 3.537(3) no . 7_656 C6 O16 3.343(4) no . 1_565 C6 O17 3.520(3) no . 1_565 C7 O6 3.489(3) no . 2_665 C7 O17 3.167(3) no . 1_565 C7 C7 3.460(3) no . 2_655 C7 C8 3.329(3) no . 2_655 C8 O7 2.966(4) no . 4_565 C8 O8 3.530(3) no . 4_565 C8 C7 3.329(3) no . 2_655 C8 C8 3.538(4) no . 2_655 C9 O7 3.172(4) no . 4_565 C9 O8 3.186(3) no . 4_565 C9 N6 3.521(4) no . 4_565 C11 O10 3.383(3) no . 6_655 C11 O15 3.464(3) no . 6_655 C11 N7 3.570(3) no . 6_655 C12 O13 3.192(3) no . 4_564 C12 O15 3.395(3) no . 6_655 C13 O4 3.371(2) no . 3_665 C13 O5 3.368(2) no . 3_665 C13 O13 3.190(4) no . 4_564 C14 O3 3.352(3) no . . C14 O10 3.470(3) no . . C16 O4 3.461(3) no . 2_655 C16 O13 3.422(2) no . . C16 O14 3.410(2) no . . C17 O4 3.075(3) no . 2_655 C17 O9 3.184(3) no . 4_565 C18 O3 3.252(2) no . . C18 O14 3.328(3) no . . Mn1 H1 3.0659 no . . Mn1 H6 3.0966 no . . Mn1 H11 3.0397 no . . Mn1 H16B 3.0540 no . . Mn1 H17B 3.1169 no . . Mn1 H18B 3.5557 no . . O1 H1 2.7520 no . 7_666 O1 H6 2.7911 no . 7_666 O1 H11 2.5420 no . 7_666 O1 H16B 2.5651 no . . O1 H17B 2.7276 no . . N1 H2 3.2216 no . . N1 H4 3.2332 no . . N1 H6 3.0008 no . 7_666 N1 H16A 3.1902 no . . N1 H16B 2.8592 no . . N1 H18B 3.2381 no . . N3 H1 3.1345 no . 7_666 N3 H7 3.2272 no . . N3 H9 3.2333 no . . N3 H17A 3.1814 no . . N3 H17B 2.8631 no . . N3 H18A 3.4978 no . . N4 H1 3.1524 no . . N4 H6 3.2976 no . . N4 H12 3.2262 no . . N4 H14 3.2235 no . . N4 H18A 3.0749 no . . N4 H18B 3.0681 no . . C1 H3 3.2402 no . . C1 H6 3.3557 no . 7_666 C2 H4 3.2617 no . . C2 H7 3.5422 no . 7_666 C3 H1 3.2390 no . . C3 H7 3.4629 no . 7_666 C4 H2 3.2617 no . . C4 H6 3.4582 no . 7_666 C4 H16A 2.7030 no . . C4 H16B 3.0169 no . . C4 H18B 3.4908 no . . C5 H1 3.2028 no . . C5 H3 3.2446 no . . C5 H6 3.0847 no . 7_666 C5 H18B 2.7610 no . . C6 H1 3.4340 no . 7_666 C6 H8 3.2423 no . . C7 H9 3.2557 no . . C8 H6 3.2389 no . . C9 H7 3.2560 no . . C9 H17A 2.6847 no . . C9 H17B 2.9754 no . . C10 H1 3.3383 no . 7_666 C10 H6 3.1972 no . . C10 H8 3.2508 no . . C10 H18A 2.9843 no . . C11 H1 3.1776 no . . C11 H6 3.3499 no . . C11 H13 3.2406 no . . C12 H14 3.2566 no . . C13 H11 3.2378 no . . C14 H12 3.2566 no . . C14 H18A 2.7919 no . . C14 H18B 2.7786 no . . C15 H11 3.1905 no . . C15 H13 3.2467 no . . C16 H4 2.7595 no . . C16 H17A 2.8928 no . . C16 H17B 2.5314 no . . C16 H18A 3.1208 no . . C16 H18B 2.4133 no . . C17 H9 2.7403 no . . C17 H16A 2.8608 no . . C17 H16B 2.5700 no . . C17 H18A 2.4575 no . . C17 H18B 3.1745 no . . C18 H14 2.7163 no . . C18 H16A 2.5929 no . . C18 H16B 3.3272 no . . C18 H17A 2.5861 no . . C18 H17B 3.3293 no . . H1 H2 2.3304 no . . H1 H11 3.0353 no . . H1 H17B 3.3882 no . 7_666 H2 H3 2.3409 no . . H3 H4 2.3484 no . . H4 H16A 2.5927 no . . H4 H16B 3.1425 no . . H6 H7 2.3266 no . . H6 H11 3.0383 no . . H6 H16B 3.2365 no . 7_666 H7 H8 2.3414 no . . H8 H9 2.3473 no . . H9 H17A 2.5642 no . . H9 H17B 3.0946 no . . H11 H12 2.3256 no . . H12 H13 2.3471 no . . H13 H14 2.3447 no . . H14 H18A 2.7550 no . . H14 H18B 2.7535 no . . H16A H17A 2.9325 no . . H16A H17B 2.9580 no . . H16A H18A 3.0708 no . . H16A H18B 2.2410 no . . H16B H17A 3.0703 no . . H16B H17B 2.2222 no . . H16B H18B 3.3709 no . . H17A H18A 2.2111 no . . H17A H18B 3.1380 no . . H17B H18A 3.3807 no . . O3 H14 2.5472 no . . O3 H17A 3.5930 no . 2_655 O3 H18A 3.0224 no . . O3 H18A 3.5013 no . 2_655 O3 H18B 2.7070 no . . O4 H13 2.5535 no . 3_665 O4 H14 2.7031 no . . O4 H14 3.3068 no . 3_665 O4 H16A 2.8322 no . 2_655 O4 H17A 2.3013 no . 2_655 O4 H17B 3.1976 no . 2_655 O4 H18A 3.3502 no . 2_655 O5 H9 3.3790 no . 4_564 O5 H13 2.6384 no . 3_665 O6 H3 2.8285 no . 8_454 O6 H7 2.8328 no . 2_645 O6 H8 3.3383 no . 2_645 O7 H2 3.4017 no . 6_645 O7 H2 2.4303 no . 8_454 O7 H3 2.7698 no . 8_454 O7 H8 2.5201 no . 4_564 O7 H9 2.9336 no . 4_564 O8 H1 2.8492 no . 6_645 O8 H2 2.6370 no . 6_645 O8 H9 3.1246 no . 4_564 O9 H1 3.0828 no . 6_645 O9 H11 3.3151 no . 6_645 O9 H17A 3.5103 no . 4_564 O9 H17B 2.2685 no . 4_564 O10 H11 2.4706 no . 6_645 O10 H14 3.3858 no . . O10 H16B 2.6448 no . 4_564 O10 H17B 2.9269 no . 4_564 O11 H4 3.5123 no . . O11 H11 3.3405 no . 6_645 O11 H12 3.2957 no . 6_645 O11 H18B 2.8376 no . . O12 H3 2.8616 no . 7_656 O12 H4 2.6549 no . 7_656 O13 H3 2.6819 no . 7_656 O13 H4 2.5634 no . . O13 H4 2.9857 no . 7_656 O13 H12 2.5889 no . 4_565 O13 H13 2.5808 no . 4_565 O13 H16A 2.5564 no . . O14 H4 3.4867 no . . O14 H16A 2.5334 no . . O14 H18A 3.4553 no . . O14 H18B 2.4685 no . . O15 H1 2.7935 no . 6_645 O15 H2 3.3454 no . 6_645 O15 H11 3.4051 no . 6_645 O15 H12 3.2735 no . 6_645 O16 H2 3.3993 no . 6_645 O16 H6 2.4746 no . 1_545 O16 H7 3.4974 no . 1_545 O16 H11 3.4128 no . 1_545 O16 H16B 2.9504 no . 7_656 O17 H2 3.4897 no . 6_645 O17 H6 3.1081 no . 1_545 O17 H7 2.4027 no . 1_545 O17 H8 3.0155 no . 2_645 N5 H13 2.9473 no . 3_665 N5 H14 2.8638 no . . N5 H16A 3.4499 no . 2_655 N5 H17A 3.2810 no . 2_655 N6 H2 3.1856 no . 6_645 N6 H2 3.3573 no . 8_454 N6 H3 3.1393 no . 8_454 N6 H8 3.4854 no . 2_645 N6 H8 3.4578 no . 4_564 N6 H9 3.2563 no . 4_564 N7 H11 2.7774 no . 6_645 N7 H14 3.3499 no . . N7 H16B 3.5109 no . 4_564 N7 H17B 2.9703 no . 4_564 N7 H18B 3.4990 no . . N8 H3 3.0379 no . 7_656 N8 H4 3.0075 no . . N8 H4 3.2063 no . 7_656 N8 H13 3.4091 no . 4_565 N8 H16A 2.8539 no . . N8 H18B 3.4510 no . . N9 H1 3.4897 no . 6_645 N9 H2 3.1699 no . 6_645 N9 H6 3.1431 no . 1_545 N9 H7 3.3035 no . 1_545 C3 H12 3.1256 no . 6_645 C6 H8 3.4722 no . 2_655 C7 H7 3.3419 no . 2_655 C7 H8 3.1183 no . 2_655 C8 H7 3.3400 no . 2_655 C12 H3 3.3145 no . 6_655 C13 H9 3.1479 no . 2_655 C14 H9 3.0891 no . 2_655 C14 H17A 3.4697 no . 2_655 C15 H9 3.5313 no . 2_655 H1 O8 2.8492 no . 6_655 H1 O9 3.0828 no . 6_655 H1 O15 2.7935 no . 6_655 H1 N9 3.4897 no . 6_655 H2 O7 3.4017 no . 6_655 H2 O7 2.4303 no . 8_555 H2 O8 2.6370 no . 6_655 H2 O15 3.3454 no . 6_655 H2 O16 3.3993 no . 6_655 H2 O17 3.4897 no . 6_655 H2 N6 3.1856 no . 6_655 H2 N6 3.3573 no . 8_555 H2 N9 3.1699 no . 6_655 H3 O6 2.8285 no . 8_555 H3 O7 2.7698 no . 8_555 H3 O12 2.8616 no . 7_656 H3 O13 2.6819 no . 7_656 H3 N6 3.1393 no . 8_555 H3 N8 3.0379 no . 7_656 H3 C12 3.3145 no . 6_645 H3 H12 2.5527 no . 6_645 H4 O11 3.5123 no . . H4 O12 2.6549 no . 7_656 H4 O13 2.5634 no . . H4 O13 2.9857 no . 7_656 H4 O14 3.4867 no . . H4 N8 3.0075 no . . H4 N8 3.2063 no . 7_656 H6 O16 2.4746 no . 1_565 H6 O17 3.1081 no . 1_565 H6 N9 3.1431 no . 1_565 H6 H8 3.5684 no . 2_655 H7 O6 2.8328 no . 2_665 H7 O16 3.4974 no . 1_565 H7 O17 2.4027 no . 1_565 H7 N9 3.3035 no . 1_565 H7 C7 3.3419 no . 2_655 H7 C8 3.3400 no . 2_655 H7 H7 2.9895 no . 2_655 H7 H8 2.9930 no . 2_655 H8 O6 3.3383 no . 2_665 H8 O7 2.5201 no . 4_565 H8 O17 3.0155 no . 2_665 H8 N6 3.4854 no . 2_665 H8 N6 3.4578 no . 4_565 H8 C6 3.4722 no . 2_655 H8 C7 3.1183 no . 2_655 H8 H6 3.5684 no . 2_655 H8 H7 2.9930 no . 2_655 H9 O5 3.3790 no . 4_565 H9 O7 2.9336 no . 4_565 H9 O8 3.1246 no . 4_565 H9 N6 3.2563 no . 4_565 H9 C13 3.1479 no . 2_655 H9 C14 3.0891 no . 2_655 H9 C15 3.5313 no . 2_655 H9 H13 3.3868 no . 2_655 H9 H14 3.2870 no . 2_655 H11 O9 3.3151 no . 6_655 H11 O10 2.4706 no . 6_655 H11 O11 3.3405 no . 6_655 H11 O15 3.4051 no . 6_655 H11 O16 3.4128 no . 1_565 H11 N7 2.7774 no . 6_655 H12 O11 3.2957 no . 6_655 H12 O13 2.5889 no . 4_564 H12 O15 3.2735 no . 6_655 H12 C3 3.1256 no . 6_655 H12 H3 2.5527 no . 6_655 H13 O4 2.5535 no . 3_665 H13 O5 2.6384 no . 3_665 H13 O13 2.5808 no . 4_564 H13 N5 2.9473 no . 3_665 H13 N8 3.4091 no . 4_564 H13 H9 3.3868 no . 2_655 H13 H16A 2.9919 no . 4_564 H13 H16B 3.4817 no . 4_564 H14 O3 2.5472 no . . H14 O4 2.7031 no . . H14 O4 3.3068 no . 3_665 H14 O10 3.3858 no . . H14 N5 2.8638 no . . H14 N7 3.3499 no . . H14 H9 3.2870 no . 2_655 H14 H17A 2.9442 no . 2_655 H16A O4 2.8322 no . 2_655 H16A O13 2.5564 no . . H16A O14 2.5334 no . . H16A N5 3.4499 no . 2_655 H16A N8 2.8539 no . . H16A H13 2.9919 no . 4_565 H16B O10 2.6448 no . 4_565 H16B O16 2.9504 no . 7_656 H16B N7 3.5109 no . 4_565 H16B H13 3.4817 no . 4_565 H17A O3 3.5930 no . 2_655 H17A O4 2.3013 no . 2_655 H17A O9 3.5103 no . 4_565 H17A N5 3.2810 no . 2_655 H17A C14 3.4697 no . 2_655 H17A H14 2.9442 no . 2_655 H17A H18A 3.5481 no . 2_655 H17B O4 3.1976 no . 2_655 H17B O9 2.2685 no . 4_565 H17B O10 2.9269 no . 4_565 H17B N7 2.9703 no . 4_565 H18A O3 3.0224 no . . H18A O3 3.5013 no . 2_655 H18A O4 3.3502 no . 2_655 H18A O14 3.4553 no . . H18A H17A 3.5481 no . 2_655 H18A H18A 2.6965 no . 2_655 H18B O3 2.7070 no . . H18B O11 2.8376 no . . H18B O14 2.4685 no . . H18B N7 3.4990 no . . H18B N8 3.4510 no . . #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 953628'