# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2000 # CCDC Number: 440/196 data_global #------------------ AUDIT DETAILS -------------------------------------------# _audit_creation_date 1999-02-04 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.1beta3 _audit_conform_dict_location ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic _audit_update_record ? #------------------ SUBMISSION DETAILS --------------------------------------# # Name and address of author for correspondence _publ_contact_author_name 'B\'enyei, Attila Cs.' _publ_contact_author_address ; Department of Chemistry Kossuth Lajos University Debrecen H-4010 Hungary ; _publ_contact_author_email 'benyei@tigris.klte.hu' _publ_contact_author_fax '36(52>512915' _publ_contact_author_phone '36(52)512900 ext. 2486' _publ_requested_journal 'New Journal of Chemistry' _publ_requested_category CO _publ_requested_coeditor_name ? _publ_contact_letter # Include date of submission ; Date of submission 2000.12.07 Please consider this CIF as a supplementary to our paper in New Journal of Chemistry. ; #------------------ PROCESSING SUMMARY (JOURNAL OFFICE ONLY) ----------------# _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ? _journal_techeditor_code ? _journal_techeditor_notes ? _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #------------------ TITLE AND AUTHOR LIST------------------------------------# _publ_section_title ; Molecular structure and spectral properties of bis(2,6-dimethoxybenzoato)(2,2':6',2"-terpyridine)manganese(II): a five-coordinate Mn(II) complex ; _publ_section_title_footnote ; ? ; loop_ _publ_author_name _publ_author_address 'B\'enyei, Attila Cs.' ; Department of Chemistry Laboratory for X-ray Diffraction University of Debrecen Debrecen H-4010 Hungary ; 'Erre, Liliana Strinna' ; Department of Chemistry University of Sassari Via Vienna 2 Sassari 07100 Italy ; 'Micera, Giovanni' ; Department of Chemistry University of Sassari Via Vienna 2 Sassari 07100 Italy ; 'Garribba, Eugenio' ; Department of Chemistry University of Sassari Via Vienna 2 Sassari 07100 Italy ; #------------------ TEXT ----------------------------------------------------# _publ_section_synopsis ; # Insert blank lines between paragraphs ? ; _publ_section_abstract ; # Insert blank lines between paragraphs ? ; _publ_section_comment ; # Insert blank lines between paragraphs ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; # Insert blank lines between references _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A. (1993) J. Appl. Cryst. 26, 343-350. Enraf-Nonius (1996). MACH3/PC Ver. 2.0. Software. Enraf-Nonius, Delft, The Netherlands. Farrugia, L. J. (1997) ORTEP-3 for Windows, J. Appl. Cryst. 30, 565. Farrugia, L. J. (1998) WinGX - A Windows Program for Crystal Structure Analysis, University of Glasgow, Scotland. Harms, K. & Wocadlo, S. (1995) XCAD-4. Program for Processing CAD-4 Diffractometer Data. University of Marburg, Germany. Johnson, C.K. (1965). ORTEP. Report ORNL-3794. Oak Ridge National Laboratory, Tennessee, USA. Orpen, A. G., Brammer, L., Allen, F. H., Kennard, O., Watson, D. G., and Taylor, R. (1992). International Tables for Crystallography, Volume C. Sheldrick, G.M. (1997) SHELXL97. Program for crystal structure refinement. University of G\"ottingen, Germany. Wilson, A.J.C. (1992) Ed. International Tables for Crystallography, Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands. ; _publ_section_figure_captions ; Figure 1. View of (I) (50% probability displacement ellipsoids) ; _publ_section_acknowledgements ; Financial support from TEMPUS JEP Grant No. 9252-95 and Hungarian Research Fund (OTKA) Grants No. D25136 and M28249 has gratefully acknowledged. ; _publ_section_table_legends ; Table 1. Fractional atomic coordinates and equivalent isotropic displacement parameters (\%A^2^) Table 2. Selected geometric parameters (\%A ,\% ) ; #------------------ SECTION 2. COMPOUND DETAILS ----------------------------# data_9813 _audit_creation_date 1999-02-04T13:58:59-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #------------------ CHEMICAL INFORMATION ------------------------------------# _chemical_formula_moiety 'C33 H29 Mn1 N3 O8' _chemical_formula_sum 'C33 H29 Mn N3 O8' _chemical_formula_weight 650.53 #------------------ UNIT CELL INFORMATION -----------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 13.559(2) _cell_length_b 14.745(3) _cell_length_c 16.1860(10) _cell_angle_alpha 90 _cell_angle_beta 111.93(2) _cell_angle_gamma 90 _cell_volume 3001.9(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 1.37 _cell_measurement_theta_max 13.69 #------------------ CRYSTAL INFORMATION -------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.2 _exptl_crystal_density_diffrn 1.439 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1348 _exptl_absorpt_coefficient_mu 0.498 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.8838 _exptl_absorpt_correction_T_max 0.9183 #------------------ DATA COLLECTION INFORMATION -----------------------------# _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_measurement_device_type 'Enraf Nonius MACH3' _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_method 'non-profiled omega/2theta scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 122 _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 3 -7 -4 0 2 0 -3 -7 2 _diffrn_reflns_number 4235 _diffrn_reflns_av_R_equivalents 0.01 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.71 _diffrn_reflns_theta_max 25.96 _diffrn_reflns_theta_full 25.96 _diffrn_measured_fraction_theta_max 0.72 _diffrn_measured_fraction_theta_full 0.72 _reflns_number_total 4235 _reflns_number_gt 2118 _reflns_threshold_expression >2sigma(I) #------------- COMPUTER PROGRAMS USED ----------------------------------# _computing_data_collection 'MACH3/PC (Enraf Nonius, 1996)' _computing_cell_refinement 'MACH3/PC (Enraf Nonius, 1996)' _computing_data_reduction 'XCAD4 (Harms & Wocadlo, 1995)' _computing_structure_solution 'SIR-92 (Altomare, 1993)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1998)' #------------------ REFINEMENT INFORMATION ----------------------------------# _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+6.6740P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 4235 _refine_ls_number_parameters 406 _refine_ls_number_restraints 0 _refine_ls_R_factor_gt 0.0588 _refine_ls_wR_factor_gt 0.1085 _refine_ls_wR_factor_ref 0.1475 _refine_ls_goodness_of_fit_gt 1.112 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 1.015 _refine_ls_shift/su_max 0.009 _refine_diff_density_max 0.276 _refine_diff_density_min -0.31 #------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------# 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 0 '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 0.006 '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' 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Mn1 Mn 0.47437(8) 0.50840(6) 0.72731(6) 0.0353(3) Uani 1 d . . O2' O 0.3914(4) 0.6497(3) 0.7443(3) 0.0513(14) Uani 1 d . . O4'' O 0.3483(4) 0.2479(3) 0.7984(3) 0.0510(13) Uani 1 d . . O3'' O 0.5915(4) 0.1980(3) 0.6641(3) 0.0506(13) Uani 1 d . . O4' O 0.1329(4) 0.6241(3) 0.6561(3) 0.0587(14) Uani 1 d . . O1' O 0.3478(4) 0.5150(3) 0.7773(3) 0.0534(13) Uani 1 d . . O1'' O 0.5220(4) 0.3731(3) 0.7581(3) 0.0544(13) Uani 1 d . . O3' O 0.3847(5) 0.6585(3) 0.9410(3) 0.065(2) Uani 1 d . . O2'' O 0.3915(4) 0.3374(3) 0.6326(3) 0.067(2) Uani 1 d . . N1 N 0.6162(5) 0.5455(3) 0.8558(3) 0.038(2) Uani 1 d . . N2 N 0.5969(4) 0.5781(3) 0.6893(3) 0.0367(14) Uani 1 d . . N3 N 0.4018(5) 0.5474(3) 0.5828(3) 0.0397(15) Uani 1 d . . C1'' C 0.4700(5) 0.2197(4) 0.7338(4) 0.0302(15) Uani 1 d . . C1' C 0.2522(6) 0.6424(4) 0.7999(4) 0.036(2) Uani 1 d . . C3'' C 0.4198(6) 0.0961(4) 0.8061(4) 0.047(2) Uani 1 d . . H3'' H 0.3787 0.0736 0.8364 0.056 Uiso 1 calc . . C6' C 0.1496(6) 0.6539(4) 0.7395(4) 0.042(2) Uani 1 d . . C6'' C 0.5376(5) 0.1608(4) 0.7126(4) 0.036(2) Uani 1 d . . C10 C 0.5751(6) 0.6059(4) 0.6055(4) 0.037(2) Uani 1 d . . C11 C 0.4629(5) 0.5913(4) 0.5456(4) 0.034(2) Uani 1 d . . C5'' C 0.5476(6) 0.0696(4) 0.7384(4) 0.043(2) Uani 1 d . . H5'' H 0.593 0.0308 0.7243 0.052 Uiso 1 calc . . C4' C 0.1011(8) 0.7231(5) 0.8518(8) 0.070(3) Uani 1 d . . H4' H 0.0498 0.7506 0.8686 0.084 Uiso 1 calc . . C7' C 0.3367(6) 0.5999(4) 0.7728(4) 0.042(2) Uani 1 d . . C2'' C 0.4125(5) 0.1855(4) 0.7824(4) 0.036(2) Uani 1 d . . C9 C 0.6487(6) 0.6503(4) 0.5800(4) 0.043(2) Uani 1 d . . H9 H 0.6317 0.6685 0.5213 0.051 Uiso 1 calc . . C7'' C 0.4600(6) 0.3179(4) 0.7046(4) 0.038(2) Uani 1 d . . C5 C 0.7044(6) 0.5705(4) 0.8452(4) 0.038(2) Uani 1 d . . C12 C 0.4192(6) 0.6243(5) 0.4593(5) 0.052(2) Uani 1 d . . H12 H 0.4622 0.6532 0.4341 0.062 Uiso 1 calc . . C4'' C 0.4876(7) 0.0393(4) 0.7856(5) 0.059(2) Uani 1 d . . H4'' H 0.4933 -0.021 0.8038 0.071 Uiso 1 calc . . C6 C 0.6928(6) 0.5971(4) 0.7529(4) 0.040(2) Uani 1 d . . C2' C 0.2803(7) 0.6720(4) 0.8874(4) 0.044(2) Uani 1 d . . C4 C 0.8025(6) 0.5765(5) 0.9176(5) 0.059(2) Uani 1 d . . H4 H 0.8649 0.5904 0.909 0.071 Uiso 1 calc . . C14 C 0.2508(6) 0.5701(5) 0.4462(4) 0.061(2) Uani 1 d . . H14 H 0.1786 0.5613 0.4138 0.073 Uiso 1 calc . . C1 C 0.6177(7) 0.5313(4) 0.9379(4) 0.060(2) Uani 1 d . . H1 H 0.5545 0.5172 0.9449 0.072 Uiso 1 calc . . C7 C 0.7710(6) 0.6401(5) 0.7317(5) 0.051(2) Uani 1 d . . H7 H 0.8376 0.6508 0.7754 0.061 Uiso 1 calc . . C9'' C 0.6634(6) 0.1419(5) 0.6417(5) 0.064(2) Uani 1 d . . H9'1 H 0.6953(6) 0.1764(5) 0.6080(5) 0.096 Uiso 1 calc R . H9'2 H 0.6255(6) 0.0913(5) 0.6068(5) 0.096 Uiso 1 calc R . H9'3 H 0.7178(6) 0.1200(5) 0.6952(5) 0.096 Uiso 1 calc R . C2 C 0.7129(9) 0.5372(5) 1.0147(5) 0.077(3) Uani 1 d . . H2 H 0.7135 0.5254 1.0713 0.092 Uiso 1 calc . . C8 C 0.7483(6) 0.6672(5) 0.6437(5) 0.053(2) Uani 1 d . . H8 H 0.7998 0.6963 0.6282 0.063 Uiso 1 calc . . C3' C 0.2025(9) 0.7103(5) 0.9141(5) 0.066(3) Uani 1 d . . H3' H 0.2189 0.727 0.9731 0.08 Uiso 1 calc . . C8'' C 0.2841(6) 0.2189(6) 0.8472(5) 0.071(2) Uani 1 d . . H8'1 H 0.2427(6) 0.2690(6) 0.8540(5) 0.106 Uiso 1 calc R . H8'2 H 0.3294(6) 0.1973(6) 0.9048(5) 0.106 Uiso 1 calc R . H8'3 H 0.2376(6) 0.1710(6) 0.8152(5) 0.106 Uiso 1 calc R . C15 C 0.2994(6) 0.5379(4) 0.5338(4) 0.049(2) Uani 1 d . . H15 H 0.257 0.508 0.5589 0.059 Uiso 1 calc . . C13 C 0.3129(7) 0.6143(5) 0.4110(4) 0.064(3) Uani 1 d . . H13 H 0.2834 0.638 0.3537 0.077 Uiso 1 calc . . C3 C 0.8028(9) 0.5608(6) 1.0020(5) 0.084(3) Uani 1 d . . H3 H 0.866 0.5667 1.051 0.101 Uiso 1 calc . . C9' C 0.0295(7) 0.6340(6) 0.5894(5) 0.095(3) Uani 1 d . . H9'4 H 0.0290(7) 0.6103(6) 0.5340(5) 0.142 Uiso 1 calc R . H9'5 H 0.0105(7) 0.6970(6) 0.5824(5) 0.142 Uiso 1 calc R . H9'6 H -0.0208(7) 0.6012(6) 0.6068(5) 0.142 Uiso 1 calc R . C8' C 0.4197(7) 0.6910(6) 1.0319(4) 0.095(3) Uani 1 d . . H8'4 H 0.4938(7) 0.6775(6) 1.0622(4) 0.143 Uiso 1 calc R . H8'5 H 0.3794(7) 0.6617(6) 1.0620(4) 0.143 Uiso 1 calc R . H8'6 H 0.4092(7) 0.7554(6) 1.0318(4) 0.143 Uiso 1 calc R . C5' C 0.0759(7) 0.6958(5) 0.7667(6) 0.067(2) Uani 1 d . . H5' H 0.0074 0.7055 0.7255 0.08 Uiso 1 calc . . 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 0.0372(8) 0.0345(5) 0.0332(5) 0.0050(4) 0.0120(4) 0.0022(5) O2' 0.049(4) 0.047(3) 0.068(3) 0.005(2) 0.034(3) 0.002(3) O4'' 0.051(4) 0.062(3) 0.054(3) 0.019(2) 0.035(3) 0.015(3) O3'' 0.049(4) 0.047(3) 0.066(3) 0.003(2) 0.032(3) 0.016(3) O4' 0.035(4) 0.066(3) 0.054(3) -0.002(2) -0.008(2) -0.007(3) O1' 0.065(4) 0.031(2) 0.078(3) -0.002(2) 0.043(3) 0.004(2) O1'' 0.069(4) 0.031(2) 0.063(3) 0.003(2) 0.024(3) 0.001(3) O3' 0.078(5) 0.077(4) 0.043(3) -0.007(2) 0.025(3) 0.003(3) O2'' 0.060(4) 0.084(4) 0.055(3) 0.035(3) 0.017(3) 0.014(3) N1 0.036(5) 0.030(3) 0.045(3) 0.002(2) 0.011(3) -0.005(3) N2 0.027(4) 0.032(3) 0.045(3) -0.007(2) 0.006(3) 0.000(2) N3 0.029(4) 0.042(3) 0.040(3) 0.001(2) 0.004(3) 0.001(3) C1'' 0.020(5) 0.029(3) 0.039(3) 0.004(3) 0.008(3) -0.002(3) C1' 0.030(6) 0.034(3) 0.056(4) -0.004(3) 0.028(4) 0.000(3) C3'' 0.046(6) 0.037(4) 0.050(4) -0.001(3) 0.009(4) -0.013(3) C6' 0.027(6) 0.030(3) 0.057(4) -0.002(3) 0.001(4) 0.004(3) C6'' 0.028(6) 0.043(4) 0.036(3) 0.002(3) 0.010(3) -0.010(3) C10 0.040(6) 0.041(4) 0.025(3) -0.005(3) 0.009(3) 0.002(3) C11 0.044(5) 0.027(3) 0.036(3) -0.001(3) 0.019(3) -0.002(3) C5'' 0.055(6) 0.022(3) 0.049(4) 0.003(3) 0.014(4) 0.007(3) C4' 0.071(8) 0.039(4) 0.132(9) 0.007(5) 0.075(7) 0.009(5) C7' 0.031(6) 0.047(4) 0.034(3) -0.003(3) -0.002(3) -0.006(4) C2'' 0.033(5) 0.035(3) 0.032(3) 0.008(3) 0.005(3) -0.007(3) C9 0.026(6) 0.060(4) 0.055(4) 0.001(3) 0.031(4) -0.012(4) C7'' 0.027(6) 0.051(4) 0.046(4) 0.008(3) 0.026(4) 0.002(3) C5 0.037(6) 0.033(3) 0.039(4) -0.014(3) 0.008(4) -0.004(3) C12 0.047(6) 0.057(4) 0.057(5) 0.016(3) 0.026(4) 0.006(4) C4'' 0.077(7) 0.023(3) 0.052(4) 0.000(3) -0.005(4) -0.006(4) C6 0.033(6) 0.027(3) 0.068(5) -0.019(3) 0.029(4) 0.006(3) C2' 0.042(6) 0.046(4) 0.050(4) -0.002(3) 0.024(4) -0.007(4) C4 0.042(6) 0.062(5) 0.059(5) -0.018(4) 0.001(4) 0.007(4) C14 0.039(6) 0.076(5) 0.044(4) 0.011(4) -0.014(4) -0.011(4) C1 0.097(7) 0.052(4) 0.037(4) 0.003(3) 0.031(4) -0.019(4) C7 0.030(6) 0.058(5) 0.065(5) -0.013(4) 0.017(4) 0.002(4) C9'' 0.044(6) 0.077(5) 0.081(5) -0.013(4) 0.035(5) 0.023(4) C2 0.122(10) 0.046(4) 0.037(4) 0.006(3) 0.001(5) -0.011(5) C8 0.027(6) 0.057(4) 0.088(6) 0.011(4) 0.036(5) -0.001(4) C3' 0.103(9) 0.043(4) 0.076(6) 0.004(4) 0.060(6) -0.004(5) C8'' 0.060(7) 0.101(7) 0.065(5) 0.017(4) 0.038(5) 0.014(5) C15 0.052(6) 0.053(4) 0.045(4) 0.005(3) 0.022(4) -0.002(4) C13 0.047(7) 0.085(6) 0.041(4) 0.019(4) -0.006(4) -0.007(5) C3 0.099(9) 0.063(5) 0.048(5) 0.006(4) -0.022(5) 0.000(5) C9' 0.070(8) 0.082(6) 0.098(7) 0.000(5) -0.007(6) -0.012(5) C8' 0.135(9) 0.082(6) 0.043(5) -0.009(4) 0.004(5) 0.001(6) C5' 0.047(7) 0.048(5) 0.107(7) 0.010(5) 0.031(6) -0.001(4) #------------------ MOLECULAR GEOMETRY --------------------------------------# _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'' 2.099(4) . ? Mn1 O1' 2.156(4) . ? Mn1 N2 2.226(5) . ? Mn1 N3 2.248(5) . ? Mn1 N1 2.310(5) . ? Mn1 O2' 2.432(4) . ? Mn1 C7' 2.622(8) . ? O2' C7' 1.249(7) . ? O4'' C2'' 1.357(7) . ? O4'' C8'' 1.441(8) . ? O3'' C6'' 1.371(7) . ? O3'' C9'' 1.425(7) . ? O4' C6' 1.355(7) . ? O4' C9' 1.422(8) . ? O1' C7' 1.259(7) . ? O1'' C7'' 1.255(7) . ? O3' C2' 1.370(8) . ? O3' C8' 1.449(7) . ? O2'' C7'' 1.223(7) . ? N1 C5 1.323(8) . ? N1 C1 1.336(7) . ? N2 C10 1.339(7) . ? N2 C6 1.353(8) . ? N3 C15 1.325(8) . ? N3 C11 1.357(7) . ? C1'' C2'' 1.391(8) . ? C1'' C6'' 1.396(8) . ? C1'' C7'' 1.514(8) . ? C1' C6' 1.380(9) . ? C1' C2' 1.392(8) . ? C1' C7' 1.507(9) . ? C3'' C2'' 1.367(8) . ? C3'' C4'' 1.374(10) . ? C6' C5' 1.378(10) . ? C6'' C5'' 1.399(8) . ? C10 C9 1.379(9) . ? C10 C11 1.483(9) . ? C11 C12 1.386(8) . ? C5'' C4'' 1.381(10) . ? C4' C5' 1.351(11) . ? C4' C3' 1.380(11) . ? C9 C8 1.381(9) . ? C5 C4 1.409(9) . ? C5 C6 1.496(9) . ? C12 C13 1.366(9) . ? C6 C7 1.383(9) . ? C2' C3' 1.400(10) . ? C4 C3 1.383(11) . ? C14 C13 1.349(10) . ? C14 C15 1.404(9) . ? C1 C2 1.421(11) . ? C7 C8 1.399(9) . ? C2 C3 1.355(11) . ? 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 O1' 99.9(2) . . ? O1'' Mn1 N2 108.0(2) . . ? O1' Mn1 N2 149.7(2) . . ? O1'' Mn1 N3 117.8(2) . . ? O1' Mn1 N3 106.2(2) . . ? N2 Mn1 N3 71.1(2) . . ? O1'' Mn1 N1 86.1(2) . . ? O1' Mn1 N1 99.4(2) . . ? N2 Mn1 N1 71.6(2) . . ? N3 Mn1 N1 140.4(2) . . ? O1'' Mn1 O2' 154.4(2) . . ? O1' Mn1 O2' 56.8(2) . . ? N2 Mn1 O2' 93.4(2) . . ? N3 Mn1 O2' 81.8(2) . . ? N1 Mn1 O2' 87.7(2) . . ? O1'' Mn1 C7' 127.6(2) . . ? O1' Mn1 C7' 28.5(2) . . ? N2 Mn1 C7' 121.5(2) . . ? N3 Mn1 C7' 94.6(2) . . ? N1 Mn1 C7' 93.8(2) . . ? O2' Mn1 C7' 28.3(2) . . ? C7' O2' Mn1 84.3(4) . . ? C2'' O4'' C8'' 117.7(5) . . ? C6'' O3'' C9'' 118.4(5) . . ? C6' O4' C9' 118.3(6) . . ? C7' O1' Mn1 96.8(4) . . ? C7'' O1'' Mn1 112.6(4) . . ? C2' O3' C8' 117.6(6) . . ? C5 N1 C1 119.6(6) . . ? C5 N1 Mn1 116.0(4) . . ? C1 N1 Mn1 123.8(5) . . ? C10 N2 C6 119.5(6) . . ? C10 N2 Mn1 121.1(5) . . ? C6 N2 Mn1 119.3(4) . . ? C15 N3 C11 117.5(5) . . ? C15 N3 Mn1 123.4(5) . . ? C11 N3 Mn1 118.7(4) . . ? C2'' C1'' C6'' 118.1(5) . . ? C2'' C1'' C7'' 121.3(6) . . ? C6'' C1'' C7'' 120.6(6) . . ? C6' C1' C2' 120.2(7) . . ? C6' C1' C7' 121.3(6) . . ? C2' C1' C7' 118.5(7) . . ? C2'' C3'' C4'' 120.3(7) . . ? O4' C6' C5' 126.3(7) . . ? O4' C6' C1' 114.5(7) . . ? C5' C6' C1' 119.2(7) . . ? O3'' C6'' C1'' 115.6(5) . . ? O3'' C6'' C5'' 122.9(6) . . ? C1'' C6'' C5'' 121.6(6) . . ? N2 C10 C9 122.5(6) . . ? N2 C10 C11 113.7(6) . . ? C9 C10 C11 123.6(6) . . ? N3 C11 C12 120.8(6) . . ? N3 C11 C10 115.2(5) . . ? C12 C11 C10 123.8(6) . . ? C4'' C5'' C6'' 117.7(6) . . ? C5' C4' C3' 120.5(8) . . ? O2' C7' O1' 122.1(7) . . ? O2' C7' C1' 119.0(6) . . ? O1' C7' C1' 118.9(6) . . ? O2' C7' Mn1 67.4(4) . . ? O1' C7' Mn1 54.7(4) . . ? C1' C7' Mn1 173.6(5) . . ? O4'' C2'' C3'' 125.7(6) . . ? O4'' C2'' C1'' 113.4(5) . . ? C3'' C2'' C1'' 120.8(6) . . ? C10 C9 C8 118.5(6) . . ? O2'' C7'' O1'' 125.5(6) . . ? O2'' C7'' C1'' 118.0(6) . . ? O1'' C7'' C1'' 116.5(6) . . ? N1 C5 C4 121.9(6) . . ? N1 C5 C6 116.1(6) . . ? C4 C5 C6 121.9(7) . . ? C13 C12 C11 120.1(7) . . ? C3'' C4'' C5'' 121.5(6) . . ? N2 C6 C7 121.0(6) . . ? N2 C6 C5 114.7(6) . . ? C7 C6 C5 124.3(7) . . ? O3' C2' C1' 115.1(7) . . ? O3' C2' C3' 125.6(7) . . ? C1' C2' C3' 119.3(7) . . ? C3 C4 C5 117.6(8) . . ? C13 C14 C15 117.3(7) . . ? N1 C1 C2 122.1(8) . . ? C6 C7 C8 119.1(7) . . ? C3 C2 C1 117.3(7) . . ? C9 C8 C7 119.3(7) . . ? C4' C3' C2' 119.3(8) . . ? N3 C15 C14 124.1(7) . . ? C14 C13 C12 120.2(7) . . ? C2 C3 C4 121.4(8) . . ? C4' C5' C6' 121.4(8) . . ?