#------------------------------------------------------------------------------ #$Date: 2020-08-20 04:51:33 +0300 (Thu, 20 Aug 2020) $ #$Revision: 255470 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705224.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7705224 loop_ _publ_author_name 'Pandit, Nithun Ranjan' 'Bej, Sourav' 'Mondal, Ananya' 'Ghosh, Meenakshi' 'Kostakis, George E.' 'Powell, Annie K.' 'Banerjee, Priyabrata' 'Biswas, Biplab' _publ_section_title ; Exploratory studies on azido-bridged complexes (Ni2+ & Mn2+) as dual colourimetric chemosensors for S2- and Ag+: combined experimtal and theoretical outcome with real field application ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT02846K _journal_year 2020 _chemical_formula_moiety 'C20 H28 Mn2 N16 O2' _chemical_formula_sum 'C20 H28 Mn2 N16 O2' _chemical_formula_weight 634.46 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _audit_creation_date 2020-02-03 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-02-03 deposited with the CCDC. 2020-08-19 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 103.371(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.7803(13) _cell_length_b 11.4870(12) _cell_length_c 11.5255(15) _cell_measurement_reflns_used 7347 _cell_measurement_temperature 180(2) _cell_measurement_theta_max 26.19 _cell_measurement_theta_min 1.94 _cell_volume 1388.6(3) _computing_cell_refinement 'STOE X-AREA' _computing_data_collection 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 180.15 _diffrn_detector_type STOE _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0188 _diffrn_reflns_av_unetI/netI 0.0170 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 7258 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.613 _diffrn_reflns_theta_min 2.332 _exptl_absorpt_coefficient_mu 0.960 _exptl_absorpt_correction_T_max 0.8462 _exptl_absorpt_correction_T_min 0.7361 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)' _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.517 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 652 _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.295 _refine_diff_density_min -0.249 _refine_diff_density_rms 0.039 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 184 _refine_ls_number_reflns 2584 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.028 _refine_ls_R_factor_all 0.0328 _refine_ls_R_factor_gt 0.0252 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0679 _refine_ls_wR_factor_ref 0.0703 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2173 _reflns_number_total 2584 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02846k2.cif _cod_data_source_block bi10 _cod_database_code 7705224 _shelxl_version_number 2014-1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.846 _shelx_estimated_absorpt_t_min 0.736 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2. Restrained distances O1-H1 0.88 with sigma of 0.04 3.a Secondary CH2 refined with riding coordinates: C8(H8A,H8B) 3.b Me refined with riding coordinates: C9(H9A,H9B,H9C), C10(H10A,H10B,H10C) 3.c Aromatic/amide H refined with riding coordinates: C1(H1A), C2(H2), C3(H3), C4(H4), C6(H6) ; _shelx_res_file ; TITL BI10 in P2(1)/n CELL 0.71073 10.7803 11.487 11.5255 90 103.371 90 ZERR 2 0.0013 0.0012 0.0015 0 0.01 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O Mn UNIT 40 56 32 4 4 EQIV $1 0.5-X,0.5+Y,0.5-Z DFIX 0.88 0.04 O1 H1 L.S. 16 PLAN 10 SIZE 0.34 0.28 0.18 TEMP -93 HTAB O1 N5_$1 HTAB BOND BOND $H fmap 2 ACTA MERG 2 OMIT -2 0 2 OMIT 2 1 0 OMIT 0 1 2 REM REM REM WGHT 0.047600 FVAR 0.33436 MN1 5 0.165489 -0.002483 0.026698 11.00000 0.03563 0.03686 = 0.04430 -0.00034 0.01407 -0.00085 O1 4 0.232377 0.037842 0.221327 11.00000 0.04541 0.04522 = 0.04574 -0.00255 0.01618 -0.00408 H1 2 0.195185 0.083585 0.255047 11.00000 -1.50000 C1 1 0.134022 -0.013618 -0.260162 11.00000 0.04351 0.04967 = 0.05085 -0.00322 0.00738 -0.00208 AFIX 43 H1A 2 0.063771 -0.063046 -0.258610 11.00000 -1.20000 AFIX 0 C2 1 0.168260 0.004247 -0.368077 11.00000 0.05283 0.06109 = 0.04350 -0.00405 0.00554 0.00205 AFIX 43 H2 2 0.121987 -0.032575 -0.438701 11.00000 -1.20000 AFIX 0 C3 1 0.269599 0.075630 -0.371482 11.00000 0.05578 0.06305 = 0.04212 0.00586 0.01232 0.00689 AFIX 43 H3 2 0.294781 0.088416 -0.444180 11.00000 -1.20000 AFIX 0 C4 1 0.334572 0.128764 -0.266798 11.00000 0.04461 0.05043 = 0.05000 0.00549 0.01530 0.00153 AFIX 43 H4 2 0.404533 0.179135 -0.266519 11.00000 -1.20000 AFIX 0 C5 1 0.295188 0.106730 -0.163036 11.00000 0.03764 0.03918 = 0.04492 0.00267 0.01288 0.00280 C6 1 0.364504 0.154173 -0.047037 11.00000 0.03787 0.04074 = 0.04983 -0.00067 0.01528 -0.00271 AFIX 43 H6 2 0.434913 0.205105 -0.042392 11.00000 -1.20000 AFIX 0 C7 1 0.393344 0.165750 0.166789 11.00000 0.03836 0.04213 = 0.04359 -0.00574 0.01127 -0.00330 C8 1 0.364292 0.069925 0.250006 11.00000 0.04298 0.04851 = 0.04477 0.00014 0.00800 -0.00031 AFIX 23 H8A 2 0.416722 0.000469 0.243741 11.00000 -1.20000 H8B 2 0.388183 0.097857 0.333471 11.00000 -1.20000 AFIX 0 C9 1 0.333632 0.281651 0.190234 11.00000 0.05241 0.04397 = 0.05082 -0.00587 0.01582 -0.00022 AFIX 33 H9A 2 0.241220 0.272058 0.178413 11.00000 -1.50000 H9B 2 0.351454 0.340682 0.134883 11.00000 -1.50000 H9C 2 0.369969 0.306458 0.272426 11.00000 -1.50000 AFIX 0 C10 1 0.537042 0.178307 0.184656 11.00000 0.04244 0.05746 = 0.05669 -0.00598 0.01168 -0.00167 AFIX 33 H10A 2 0.573731 0.103455 0.169148 11.00000 -1.50000 H10B 2 0.574192 0.202505 0.266890 11.00000 -1.50000 H10C 2 0.555749 0.237051 0.129437 11.00000 -1.50000 AFIX 0 N1 3 0.196221 0.036099 -0.159042 11.00000 0.03886 0.03974 = 0.04474 -0.00042 0.01147 0.00097 N2 3 0.328542 0.125852 0.045905 11.00000 0.03734 0.03704 = 0.04328 -0.00182 0.01244 0.00102 N3 3 0.292655 -0.149737 0.044215 11.00000 0.05855 0.04608 = 0.06458 0.00917 0.02578 0.01299 N4 3 0.337354 -0.232257 0.094987 11.00000 0.03529 0.04568 = 0.04157 -0.00075 0.01475 -0.00201 N5 3 0.385743 -0.316480 0.142467 11.00000 0.04816 0.05881 = 0.06200 0.01854 0.01830 0.01117 N6 3 0.002766 0.118191 0.015755 11.00000 0.03762 0.04339 = 0.05750 -0.00187 0.01364 -0.00175 N7 3 0.007335 0.220397 0.023030 11.00000 0.04119 0.04802 = 0.04355 0.00031 0.00863 0.00587 N8 3 0.012884 0.321093 0.030670 11.00000 0.06624 0.04188 = 0.07591 -0.00234 0.00549 0.00328 HKLF 4 REM BI10 in P2(1)/n REM R1 = 0.0252 for 2173 Fo > 4sig(Fo) and 0.0328 for all 2584 data REM 184 parameters refined using 1 restraints END WGHT 0.0476 0.0000 REM Instructions for potential hydrogen bonds HTAB O1 N5_$1 EQIV $2 x-1/2, -y-1/2, z-1/2 HTAB C1 N5_$2 EQIV $3 -x+1, -y, -z HTAB C6 N4_$3 EQIV $4 x+1/2, -y+1/2, z+1/2 HTAB C8 N8_$4 REM Highest difference peak 0.295, deepest hole -0.249, 1-sigma level 0.039 Q1 1 0.1434 -0.0481 -0.0630 11.00000 0.05 0.30 Q2 1 0.5768 0.1256 0.1349 11.00000 0.05 0.16 Q3 1 0.5645 0.2556 0.1606 11.00000 0.05 0.15 Q4 1 0.2031 0.0074 -0.0996 11.00000 0.05 0.15 Q5 1 0.2731 0.0836 0.0419 11.00000 0.05 0.14 Q6 1 0.2448 0.0952 0.0264 11.00000 0.05 0.14 Q7 1 -0.0179 0.0966 -0.0377 11.00000 0.05 0.14 Q8 1 -0.0485 0.0870 -0.0192 11.00000 0.05 0.14 Q9 1 0.3377 0.1212 -0.1091 11.00000 0.05 0.13 Q10 1 0.3726 0.1255 0.1973 11.00000 0.05 0.13 ; _shelx_res_checksum 76966 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.16549(2) -0.00248(2) 0.02670(2) 0.03815(10) Uani 1 1 d . . . . . O1 O 0.23238(12) 0.03784(11) 0.22133(10) 0.0445(3) Uani 1 1 d D . . . . H1 H 0.195(2) 0.0836(18) 0.2550(18) 0.067 Uiso 1 1 d DR . . . . C1 C 0.13402(18) -0.01362(14) -0.26016(15) 0.0486(4) Uani 1 1 d . . . . . H1A H 0.0638 -0.0630 -0.2586 0.058 Uiso 1 1 calc R . . . . C2 C 0.1683(2) 0.00425(15) -0.36808(15) 0.0534(4) Uani 1 1 d . . . . . H2 H 0.1220 -0.0326 -0.4387 0.064 Uiso 1 1 calc R . . . . C3 C 0.26960(18) 0.07563(16) -0.37148(15) 0.0535(4) Uani 1 1 d . . . . . H3 H 0.2948 0.0884 -0.4442 0.064 Uiso 1 1 calc R . . . . C4 C 0.33457(17) 0.12876(15) -0.26680(15) 0.0476(4) Uani 1 1 d . . . . . H4 H 0.4045 0.1791 -0.2665 0.057 Uiso 1 1 calc R . . . . C5 C 0.29519(15) 0.10673(13) -0.16304(13) 0.0400(3) Uani 1 1 d . . . . . C6 C 0.36450(16) 0.15417(13) -0.04704(13) 0.0420(3) Uani 1 1 d . . . . . H6 H 0.4349 0.2051 -0.0424 0.050 Uiso 1 1 calc R . . . . C7 C 0.39334(15) 0.16575(13) 0.16679(13) 0.0411(3) Uani 1 1 d . . . . . C8 C 0.36429(16) 0.06992(15) 0.25001(14) 0.0458(4) Uani 1 1 d . . . . . H8A H 0.4167 0.0005 0.2437 0.055 Uiso 1 1 calc R . . . . H8B H 0.3882 0.0979 0.3335 0.055 Uiso 1 1 calc R . . . . C9 C 0.33363(18) 0.28165(14) 0.19023(15) 0.0484(4) Uani 1 1 d . . . . . H9A H 0.2412 0.2721 0.1784 0.073 Uiso 1 1 calc R . . . . H9B H 0.3515 0.3407 0.1349 0.073 Uiso 1 1 calc R . . . . H9C H 0.3700 0.3065 0.2724 0.073 Uiso 1 1 calc R . . . . C10 C 0.53704(17) 0.17831(16) 0.18466(16) 0.0522(4) Uani 1 1 d . . . . . H10A H 0.5737 0.1035 0.1691 0.078 Uiso 1 1 calc R . . . . H10B H 0.5742 0.2025 0.2669 0.078 Uiso 1 1 calc R . . . . H10C H 0.5557 0.2371 0.1294 0.078 Uiso 1 1 calc R . . . . N1 N 0.19622(13) 0.03610(11) -0.15904(11) 0.0408(3) Uani 1 1 d . . . . . N2 N 0.32854(12) 0.12585(11) 0.04591(11) 0.0387(3) Uani 1 1 d . . . . . N3 N 0.29265(16) -0.14974(13) 0.04421(14) 0.0545(4) Uani 1 1 d . . . . . N4 N 0.33735(12) -0.23226(12) 0.09499(11) 0.0399(3) Uani 1 1 d . . . . . N5 N 0.38574(15) -0.31648(14) 0.14247(14) 0.0554(4) Uani 1 1 d . . . . . N6 N 0.00277(12) 0.11819(13) 0.01576(12) 0.0457(3) Uani 1 1 d . . . . . N7 N 0.00733(13) 0.22040(13) 0.02303(11) 0.0444(3) Uani 1 1 d . . . . . N8 N 0.01288(17) 0.32109(14) 0.03067(16) 0.0631(4) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mn1 0.03563(16) 0.03686(15) 0.04430(15) -0.00034(9) 0.01407(10) -0.00085(9) O1 0.0454(7) 0.0452(6) 0.0457(6) -0.0025(5) 0.0162(5) -0.0041(5) C1 0.0435(10) 0.0497(9) 0.0508(9) -0.0032(7) 0.0074(7) -0.0021(7) C2 0.0528(11) 0.0611(11) 0.0435(9) -0.0041(7) 0.0055(7) 0.0020(9) C3 0.0558(11) 0.0631(11) 0.0421(9) 0.0059(7) 0.0123(7) 0.0069(9) C4 0.0446(10) 0.0504(9) 0.0500(9) 0.0055(7) 0.0153(7) 0.0015(8) C5 0.0376(9) 0.0392(8) 0.0449(8) 0.0027(6) 0.0129(6) 0.0028(7) C6 0.0379(9) 0.0407(8) 0.0498(9) -0.0007(6) 0.0153(7) -0.0027(7) C7 0.0384(9) 0.0421(8) 0.0436(8) -0.0057(6) 0.0113(6) -0.0033(7) C8 0.0430(10) 0.0485(9) 0.0448(8) 0.0001(7) 0.0080(7) -0.0003(7) C9 0.0524(11) 0.0440(9) 0.0508(9) -0.0059(7) 0.0158(7) -0.0002(8) C10 0.0424(10) 0.0575(10) 0.0567(10) -0.0060(8) 0.0117(7) -0.0017(8) N1 0.0389(7) 0.0397(6) 0.0447(7) -0.0004(5) 0.0115(5) 0.0010(6) N2 0.0373(7) 0.0370(7) 0.0433(7) -0.0018(5) 0.0124(5) 0.0010(5) N3 0.0586(10) 0.0461(8) 0.0646(9) 0.0092(7) 0.0258(7) 0.0130(7) N4 0.0353(7) 0.0457(8) 0.0416(6) -0.0008(6) 0.0147(5) -0.0020(6) N5 0.0482(9) 0.0588(9) 0.0620(9) 0.0185(7) 0.0183(7) 0.0112(7) N6 0.0376(8) 0.0434(8) 0.0575(8) -0.0019(6) 0.0136(6) -0.0018(6) N7 0.0412(8) 0.0480(10) 0.0436(7) 0.0003(6) 0.0086(6) 0.0059(6) N8 0.0662(12) 0.0419(10) 0.0759(10) -0.0023(7) 0.0055(8) 0.0033(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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_ _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 144.64(5) . . ? O1 Mn1 N2 72.83(4) . . ? N2 Mn1 N1 71.81(5) . . ? N3 Mn1 O1 91.03(5) . . ? N3 Mn1 N1 90.75(5) . . ? N3 Mn1 N2 92.25(6) . . ? N3 Mn1 N6 166.72(6) . . ? N3 Mn1 N6 91.17(6) . 3 ? N6 Mn1 O1 89.71(5) . . ? N6 Mn1 O1 113.81(5) 3 . ? N6 Mn1 N1 96.30(5) . . ? N6 Mn1 N1 101.46(5) 3 . ? N6 Mn1 N2 172.49(5) 3 . ? N6 Mn1 N2 100.64(5) . . ? N6 Mn1 N6 76.43(6) 3 . ? Mn1 O1 H1 122.2(15) . . ? C8 O1 Mn1 110.91(9) . . ? C8 O1 H1 107.3(16) . . ? C2 C1 H1A 118.8 . . ? N1 C1 H1A 118.8 . . ? N1 C1 C2 122.34(17) . . ? C1 C2 H2 120.3 . . ? C3 C2 C1 119.37(16) . . ? C3 C2 H2 120.3 . . ? C2 C3 H3 120.6 . . ? C2 C3 C4 118.83(16) . . ? C4 C3 H3 120.6 . . ? C3 C4 H4 120.7 . . ? C5 C4 C3 118.51(16) . . ? C5 C4 H4 120.7 . . ? C4 C5 C6 121.57(15) . . ? N1 C5 C4 122.90(15) . . ? N1 C5 C6 115.43(13) . . ? C5 C6 H6 120.6 . . ? N2 C6 C5 118.84(15) . . ? N2 C6 H6 120.6 . . ? C9 C7 C8 110.96(13) . . ? C10 C7 C8 109.33(14) . . ? C10 C7 C9 110.51(14) . . ? N2 C7 C8 104.21(12) . . ? N2 C7 C9 108.03(13) . . ? N2 C7 C10 113.64(13) . . ? O1 C8 C7 112.00(13) . . ? O1 C8 H8A 109.2 . . ? O1 C8 H8B 109.2 . . ? C7 C8 H8A 109.2 . . ? C7 C8 H8B 109.2 . . ? H8A C8 H8B 107.9 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C1 N1 Mn1 125.76(11) . . ? C1 N1 C5 118.04(14) . . ? C5 N1 Mn1 115.83(10) . . ? C6 N2 Mn1 117.91(10) . . ? C6 N2 C7 123.24(14) . . ? C7 N2 Mn1 118.71(9) . . ? N4 N3 Mn1 150.43(13) . . ? N3 N4 N5 176.93(16) . . ? Mn1 N6 Mn1 103.57(6) 3 . ? N7 N6 Mn1 126.88(11) . . ? N7 N6 Mn1 129.36(11) . 3 ? N8 N7 N6 179.44(19) . . ? 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 2.2402(12) . ? Mn1 N1 2.2841(13) . ? Mn1 N2 2.2654(13) . ? Mn1 N3 2.1571(15) . ? Mn1 N6 2.2164(14) . ? Mn1 N6 2.2103(14) 3 ? O1 H1 0.812(19) . ? O1 C8 1.432(2) . ? C1 H1A 0.9500 . ? C1 C2 1.392(3) . ? C1 N1 1.331(2) . ? C2 H2 0.9500 . ? C2 C3 1.374(3) . ? C3 H3 0.9500 . ? C3 C4 1.389(2) . ? C4 H4 0.9500 . ? C4 C5 1.382(2) . ? C5 C6 1.477(2) . ? C5 N1 1.350(2) . ? C6 H6 0.9500 . ? C6 N2 1.263(2) . ? C7 C8 1.539(2) . ? C7 C9 1.530(2) . ? C7 C10 1.522(2) . ? C7 N2 1.4795(19) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? N3 N4 1.1588(19) . ? N4 N5 1.1728(19) . ? N6 Mn1 2.2103(14) 3 ? N6 N7 1.177(2) . ? N7 N8 1.161(2) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1 N5 0.812(19) 1.99(2) 2.7948(19) 172(2) 2