# 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_Mn2-L-N2O2 _database_code_depnum_ccdc_archive 'CCDC 941072' # CHEMICAL DATA _chemical_formula_moiety 'C55 H68 Mn2 N4 O9, 0.5(C H2 Cl2), 2.5(C H4 O), 0.5(H2 O)' _chemical_formula_sum 'C58 H80 Cl Mn2 N4 O12' _chemical_formula_weight 1170.59 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c _symmetry_space_group_name_Hall '-C 2yc ' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 36.540(7) _cell_length_b 12.330(3) _cell_length_c 25.680(6) _cell_angle_alpha 90.00 _cell_angle_beta 92.290(3) _cell_angle_gamma 90.00 _cell_volume 11561(4) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 13877 _cell_measurement_theta_min 4.0032 _cell_measurement_theta_max 27.4831 _exptl_crystal_preparation 'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 150(2) K' _exptl_crystal_description Prism _exptl_crystal_colour Brown _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.345 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4952 _exptl_absorpt_coefficient_mu 0.547 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7909 _exptl_absorpt_correction_T_max 0.9838 _exptl_absorpt_process_details '(Jacobson, 1998)' _exptl_special_details ? # EXPERIMENTAL DATA _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator 'Graphite Monochromator' _diffrn_radiation_detector CCD _diffrn_measurement_method '\w or \f' _diffrn_measurement_device 'Mercury CCD (2x2 bin mode)' _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_device_details 'AFC7: Eulerian 3-circle' _diffrn_detector_area_resol_mean 7.32 _diffrn_ambient_temperature 150(2) _diffrn_source_power 11.0000 _diffrn_source_voltage 55.0000 _diffrn_source_current 200.0000 _diffrn_reflns_number 44290 _diffrn_reflns_av_R_equivalents 0.0655 _diffrn_reflns_av_unetI/netI 0.0598 _diffrn_reflns_limit_h_min -47 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_reflns_theta_min 4.01 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.977 _diffrn_measured_fraction_theta_full 0.977 _diffrn_measurement_details ; scan: Number of images: 600 Slice: -80.0000 - 100.000 Image width: 0.3000 Exp time: 10.0000 Rotation axis: Phi Omega: 0.0000 Chi: 0.0000 Phi: 0.0000 XTD: 45.2335 2theta: 19.7960 scan: Number of images: 160 Slice: -20.0000 - 28.0000 Image width: 0.3000 Exp time: 10.0000 Rotation axis: Omega Omega: 0.0000 Chi: 90.0000 Phi: 0.0000 XTD: 45.2335 2theta: 19.7960 scan: Number of images: 160 Slice: -20.0000 - 28.0000 Image width: 0.3000 Exp time: 10.0000 Rotation axis: Omega Omega: 0.0000 Chi: 90.0000 Phi: 90.0000 XTD: 45.2335 2theta: 19.7960 scan: Number of images: 160 Slice: -20.0000 - 28.0000 Image width: 0.3000 Exp time: 10.0000 Rotation axis: Omega Omega: 0.0000 Chi: 90.0000 Phi: 180.0000 XTD: 45.2335 2theta: 19.7960 scan: Number of images: 160 Slice: -20.0000 - 28.0000 Image width: 0.3000 Exp time: 10.0000 Rotation axis: Omega Omega: 0.0000 Chi: 90.0000 Phi: 270.0000 XTD: 45.2335 2theta: 19.7960 ; # REFINEMENT DATA _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _reflns_number_total 12938 _reflns_number_gt 11324 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+48.6150P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 12938 _refine_ls_number_parameters 744 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0997 _refine_ls_R_factor_gt 0.0835 _refine_ls_wR_factor_ref 0.1579 _refine_ls_wR_factor_gt 0.1515 _refine_ls_goodness_of_fit_ref 1.230 _refine_ls_restrained_S_all 1.230 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.638 _refine_diff_density_min -0.920 _refine_diff_density_rms 0.073 _computing_data_collection 'CrystalClear (Rigaku, 2001)' _computing_cell_refinement CrystalClear _computing_data_reduction ? _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material SHELXL97 # ATOMIC COORDINATES AND DISPLACEMENT 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 Mn1 Mn 0.056203(13) 0.71880(4) 0.598125(19) 0.01746(12) Uani 1 1 d . . . O1 O 0.10707(6) 0.70314(19) 0.62010(9) 0.0195(5) Uani 1 1 d . . . C1 C 0.12756(8) 0.7587(3) 0.65578(13) 0.0180(6) Uani 1 1 d . . . C2 C 0.16523(9) 0.7724(3) 0.64956(13) 0.0198(7) Uani 1 1 d . . . H2A H 0.1762 0.7426 0.6199 0.024 Uiso 1 1 calc R . . C3 C 0.18668(9) 0.8292(3) 0.68644(13) 0.0204(7) Uani 1 1 d . . . H3A H 0.2121 0.8377 0.6814 0.024 Uiso 1 1 calc R . . C4 C 0.17153(8) 0.8737(3) 0.73056(13) 0.0183(7) Uani 1 1 d . . . C5 C 0.13397(8) 0.8602(3) 0.73615(13) 0.0179(6) Uani 1 1 d . . . H5A H 0.1231 0.8897 0.7660 0.021 Uiso 1 1 calc R . . C6 C 0.11202(8) 0.8053(3) 0.69967(13) 0.0176(6) Uani 1 1 d . . . C7 C 0.07181(8) 0.7944(3) 0.70752(13) 0.0203(7) Uani 1 1 d . . . H7A H 0.0653 0.8397 0.7376 0.024 Uiso 1 1 calc R . . H7B H 0.0664 0.7180 0.7162 0.024 Uiso 1 1 calc R . . N1 N 0.04822(7) 0.8271(2) 0.66068(11) 0.0177(6) Uani 1 1 d . . . O2 O 0.00569(6) 0.7194(2) 0.57897(10) 0.0255(5) Uani 1 1 d . . . C8 C -0.02110(8) 0.7869(3) 0.59149(14) 0.0230(7) Uani 1 1 d . . . C9 C -0.05132(9) 0.8023(3) 0.55669(15) 0.0293(8) Uani 1 1 d . . . H9A H -0.0526 0.7649 0.5243 0.035 Uiso 1 1 calc R . . C10 C -0.07937(10) 0.8722(4) 0.56968(17) 0.0363(10) Uani 1 1 d . . . H10A H -0.1000 0.8807 0.5462 0.044 Uiso 1 1 calc R . . C11 C -0.07796(10) 0.9290(3) 0.61554(17) 0.0337(9) Uani 1 1 d . . . H11A H -0.0971 0.9779 0.6234 0.040 Uiso 1 1 calc R . . C12 C -0.04831(9) 0.9144(3) 0.65051(16) 0.0296(8) Uani 1 1 d . . . H12A H -0.0472 0.9534 0.6824 0.035 Uiso 1 1 calc R . . C13 C -0.02026(9) 0.8428(3) 0.63890(14) 0.0237(7) Uani 1 1 d . . . C14 C 0.00963(8) 0.8196(3) 0.67876(13) 0.0226(7) Uani 1 1 d . . . H14A H 0.0059 0.7456 0.6925 0.027 Uiso 1 1 calc R . . H14B H 0.0071 0.8709 0.7081 0.027 Uiso 1 1 calc R . . C15 C 0.05711(10) 0.9413(3) 0.64480(15) 0.0247(7) Uani 1 1 d . . . H15A H 0.0836 0.9544 0.6514 0.030 Uiso 1 1 calc R . . H15B H 0.0436 0.9926 0.6667 0.030 Uiso 1 1 calc R . . C16 C 0.04725(10) 0.9641(3) 0.58757(15) 0.0295(8) Uani 1 1 d . . . H16A H 0.0203 0.9618 0.5818 0.035 Uiso 1 1 calc R . . H16B H 0.0558 1.0375 0.5783 0.035 Uiso 1 1 calc R . . N2 N 0.06426(8) 0.8835(3) 0.55415(12) 0.0271(7) Uani 1 1 d . . . C17 C 0.10288(10) 0.9072(4) 0.54537(16) 0.0330(9) Uani 1 1 d . . . H17A H 0.1168 0.9075 0.5788 0.049 Uiso 1 1 calc R . . H17B H 0.1049 0.9784 0.5288 0.049 Uiso 1 1 calc R . . H17C H 0.1128 0.8515 0.5226 0.049 Uiso 1 1 calc R . . C18 C 0.04401(12) 0.8812(4) 0.50235(16) 0.0397(10) Uani 1 1 d . . . H18A H 0.0461 0.9521 0.4855 0.060 Uiso 1 1 calc R . . H18B H 0.0181 0.8648 0.5073 0.060 Uiso 1 1 calc R . . H18C H 0.0546 0.8253 0.4803 0.060 Uiso 1 1 calc R . . O3 O 0.06694(6) 0.6330(2) 0.54075(10) 0.0276(6) Uani 1 1 d . . . C19 C 0.03976(11) 0.5727(4) 0.51250(17) 0.0395(10) Uani 1 1 d . . . H19A H 0.0241 0.6223 0.4918 0.059 Uiso 1 1 calc R . . H19B H 0.0248 0.5327 0.5369 0.059 Uiso 1 1 calc R . . H19C H 0.0516 0.5214 0.4893 0.059 Uiso 1 1 calc R . . O4 O 0.04251(7) 0.5789(2) 0.65364(11) 0.0269(6) Uani 1 1 d . . . H4O H 0.0578(12) 0.540(4) 0.6642(18) 0.036(13) Uiso 1 1 d . . . C20 C 0.00985(10) 0.5167(4) 0.6538(2) 0.0399(10) Uani 1 1 d . . . H20A H 0.0119 0.4550 0.6300 0.060 Uiso 1 1 calc R . . H20B H -0.0110 0.5621 0.6424 0.060 Uiso 1 1 calc R . . H20C H 0.0061 0.4900 0.6891 0.060 Uiso 1 1 calc R . . Mn2 Mn 0.119653(13) 0.36626(4) 0.67296(2) 0.01752(12) Uani 1 1 d . . . O5 O 0.09749(6) 0.48300(19) 0.71017(9) 0.0206(5) Uani 1 1 d . . . C21 C 0.10962(8) 0.5325(3) 0.75405(13) 0.0176(6) Uani 1 1 d . . . C22 C 0.08498(9) 0.5700(3) 0.79027(14) 0.0220(7) Uani 1 1 d . . . H22A H 0.0595 0.5582 0.7840 0.026 Uiso 1 1 calc R . . C23 C 0.09700(9) 0.6241(3) 0.83534(13) 0.0225(7) Uani 1 1 d . . . H23A H 0.0797 0.6500 0.8590 0.027 Uiso 1 1 calc R . . C24 C 0.13447(9) 0.6406(3) 0.84605(13) 0.0203(7) Uani 1 1 d . . . C25 C 0.15886(9) 0.6005(3) 0.81048(13) 0.0199(7) Uani 1 1 d . . . H25A H 0.1844 0.6101 0.8175 0.024 Uiso 1 1 calc R . . C26 C 0.14740(8) 0.5472(3) 0.76537(13) 0.0169(6) Uani 1 1 d . . . C27 C 0.17477(9) 0.5106(3) 0.72716(14) 0.0206(7) Uani 1 1 d . . . H27A H 0.1996 0.5225 0.7428 0.025 Uiso 1 1 calc R . . H27B H 0.1722 0.5571 0.6958 0.025 Uiso 1 1 calc R . . N3 N 0.17159(7) 0.3937(2) 0.71032(11) 0.0175(6) Uani 1 1 d . . . O6 O 0.13968(6) 0.2567(2) 0.63193(10) 0.0249(5) Uani 1 1 d . . . C28 C 0.17285(9) 0.2115(3) 0.63153(13) 0.0206(7) Uani 1 1 d . . . C29 C 0.17631(10) 0.1074(3) 0.61082(13) 0.0223(7) Uani 1 1 d . . . H29A H 0.1549 0.0687 0.5997 0.027 Uiso 1 1 calc R . . C30 C 0.21035(10) 0.0597(3) 0.60620(13) 0.0239(7) Uani 1 1 d . . . H30A H 0.2122 -0.0104 0.5911 0.029 Uiso 1 1 calc R . . C31 C 0.24168(10) 0.1140(3) 0.62355(15) 0.0279(8) Uani 1 1 d . . . H31A H 0.2651 0.0823 0.6198 0.033 Uiso 1 1 calc R . . C32 C 0.23835(9) 0.2154(3) 0.64650(14) 0.0251(7) Uani 1 1 d . . . H32A H 0.2598 0.2515 0.6596 0.030 Uiso 1 1 calc R . . C33 C 0.20450(9) 0.2654(3) 0.65087(13) 0.0199(7) Uani 1 1 d . . . C34 C 0.20187(9) 0.3777(3) 0.67301(14) 0.0207(7) Uani 1 1 d . . . H34A H 0.1983 0.4296 0.6438 0.025 Uiso 1 1 calc R . . H34B H 0.2255 0.3957 0.6913 0.025 Uiso 1 1 calc R . . C35 C 0.17791(9) 0.3176(3) 0.75514(13) 0.0216(7) Uani 1 1 d . . . H35A H 0.1964 0.3498 0.7798 0.026 Uiso 1 1 calc R . . H35B H 0.1882 0.2490 0.7420 0.026 Uiso 1 1 calc R . . C36 C 0.14378(9) 0.2923(3) 0.78413(14) 0.0232(7) Uani 1 1 d . . . H36A H 0.1493 0.2351 0.8104 0.028 Uiso 1 1 calc R . . H36B H 0.1358 0.3579 0.8027 0.028 Uiso 1 1 calc R . . N4 N 0.11396(8) 0.2551(2) 0.74775(12) 0.0228(6) Uani 1 1 d . . . C37 C 0.11838(12) 0.1404(3) 0.73429(17) 0.0344(9) Uani 1 1 d . . . H37A H 0.1161 0.0958 0.7656 0.052 Uiso 1 1 calc R . . H37B H 0.1426 0.1291 0.7201 0.052 Uiso 1 1 calc R . . H37C H 0.0994 0.1195 0.7082 0.052 Uiso 1 1 calc R . . C38 C 0.07859(10) 0.2679(3) 0.77299(16) 0.0326(9) Uani 1 1 d . . . H38A H 0.0788 0.2249 0.8051 0.049 Uiso 1 1 calc R . . H38B H 0.0587 0.2429 0.7492 0.049 Uiso 1 1 calc R . . H38C H 0.0748 0.3446 0.7814 0.049 Uiso 1 1 calc R . . O7 O 0.07366(6) 0.3388(2) 0.64085(10) 0.0272(6) Uani 1 1 d . . . C39 C 0.07147(11) 0.3263(4) 0.58571(16) 0.0399(10) Uani 1 1 d . . . H39A H 0.0837 0.2589 0.5761 0.060 Uiso 1 1 calc R . . H39B H 0.0834 0.3880 0.5694 0.060 Uiso 1 1 calc R . . H39C H 0.0457 0.3234 0.5737 0.060 Uiso 1 1 calc R . . O8 O 0.13499(7) 0.5011(2) 0.61536(10) 0.0271(6) Uani 1 1 d . . . H8O H 0.1243(11) 0.550(4) 0.6153(16) 0.023(11) Uiso 1 1 d . . . C40 C 0.15255(13) 0.5025(4) 0.56640(16) 0.0412(10) Uani 1 1 d . . . H40A H 0.1340 0.4961 0.5379 0.062 Uiso 1 1 calc R . . H40B H 0.1697 0.4416 0.5649 0.062 Uiso 1 1 calc R . . H40C H 0.1659 0.5709 0.5629 0.062 Uiso 1 1 calc R . . O9 O 0.17079(6) 0.8297(2) 0.83505(9) 0.0213(5) Uani 1 1 d . . . C41 C 0.19053(8) 0.9206(3) 0.82333(13) 0.0184(7) Uani 1 1 d . . . C42 C 0.19306(8) 0.9400(3) 0.76968(13) 0.0190(7) Uani 1 1 d . . . C43 C 0.21442(9) 1.0270(3) 0.75450(14) 0.0219(7) Uani 1 1 d . . . H43A H 0.2172 1.0412 0.7185 0.026 Uiso 1 1 calc R . . C44 C 0.23187(9) 1.0936(3) 0.79183(15) 0.0253(8) Uani 1 1 d . . . H44A H 0.2465 1.1526 0.7811 0.030 Uiso 1 1 calc R . . C45 C 0.22794(9) 1.0740(3) 0.84397(15) 0.0259(8) Uani 1 1 d . . . H45A H 0.2394 1.1213 0.8689 0.031 Uiso 1 1 calc R . . C46 C 0.20748(9) 0.9859(3) 0.86120(13) 0.0210(7) Uani 1 1 d . . . C47 C 0.16786(9) 0.7983(3) 0.88614(13) 0.0206(7) Uani 1 1 d . . . C48 C 0.14818(9) 0.7019(3) 0.89272(13) 0.0227(7) Uani 1 1 d . . . C49 C 0.14206(12) 0.6684(3) 0.94307(15) 0.0348(9) Uani 1 1 d . . . H49A H 0.1287 0.6037 0.9488 0.042 Uiso 1 1 calc R . . C50 C 0.15543(13) 0.7293(4) 0.98542(16) 0.0421(11) Uani 1 1 d . . . H50A H 0.1507 0.7069 1.0199 0.051 Uiso 1 1 calc R . . C51 C 0.17552(12) 0.8217(4) 0.97732(15) 0.0366(9) Uani 1 1 d . . . H51A H 0.1852 0.8609 1.0066 0.044 Uiso 1 1 calc R . . C52 C 0.18214(9) 0.8596(3) 0.92727(13) 0.0249(7) Uani 1 1 d . . . C53 C 0.20308(9) 0.9649(3) 0.91918(14) 0.0262(8) Uani 1 1 d . . . C54 C 0.18146(12) 1.0587(4) 0.94281(19) 0.0424(11) Uani 1 1 d . . . H54A H 0.1782 1.0445 0.9799 0.064 Uiso 1 1 calc R . . H54B H 0.1575 1.0648 0.9246 0.064 Uiso 1 1 calc R . . H54C H 0.1950 1.1266 0.9390 0.064 Uiso 1 1 calc R . . C55 C 0.24117(11) 0.9557(5) 0.94694(16) 0.0447(12) Uani 1 1 d . . . H55A H 0.2547 0.8954 0.9319 0.067 Uiso 1 1 calc R . . H55B H 0.2383 0.9426 0.9842 0.067 Uiso 1 1 calc R . . H55C H 0.2547 1.0234 0.9423 0.067 Uiso 1 1 calc R . . O10 O 0.0000 0.0700(4) 0.7500 0.0500(12) Uani 1 2 d SD . . H10O H 0.0055(14) 0.121(3) 0.7233(15) 0.060 Uiso 1 1 d D . . O11 O 0.02178(9) 0.1955(3) 0.66585(13) 0.0504(9) Uani 1 1 d . . . H11O H 0.0375 0.2434 0.6599 0.076 Uiso 1 1 calc R . . C56 C -0.00742(12) 0.2030(4) 0.6284(2) 0.0499(12) Uani 1 1 d . . . H56A H -0.0260 0.1485 0.6358 0.075 Uiso 1 1 calc R . . H56B H 0.0018 0.1903 0.5936 0.075 Uiso 1 1 calc R . . H56C H -0.0183 0.2755 0.6297 0.075 Uiso 1 1 calc R . . C57 C 0.10319(19) 0.6695(7) 0.4217(2) 0.086(2) Uani 1 1 d . . . H57A H 0.0839 0.6147 0.4180 0.129 Uiso 1 1 calc R . . H57B H 0.1218 0.6561 0.3960 0.129 Uiso 1 1 calc R . . H57C H 0.0926 0.7418 0.4160 0.129 Uiso 1 1 calc R . . O12 O 0.11936(10) 0.6640(4) 0.47190(14) 0.0713(13) Uani 1 1 d . . . H12O H 0.1029 0.6600 0.4938 0.107 Uiso 1 1 calc R . . O13 O 0.1937(4) 0.6773(11) 0.4771(8) 0.133(7) Uani 0.50 1 d P A 1 H13O H 0.1713 0.6706 0.4825 0.200 Uiso 0.50 1 calc PR A 1 C58 C 0.2032(5) 0.6063(18) 0.4410(9) 0.108(8) Uani 0.50 1 d P A 1 H58A H 0.2235 0.6360 0.4215 0.162 Uiso 0.50 1 calc PR A 1 H58B H 0.1822 0.5924 0.4170 0.162 Uiso 0.50 1 calc PR A 1 H58C H 0.2110 0.5384 0.4579 0.162 Uiso 0.50 1 calc PR A 1 C59 C 0.2018(6) 0.6255(19) 0.4585(6) 0.131(16) Uani 0.50 1 d PD B 2 H59A H 0.1790 0.6588 0.4708 0.157 Uiso 0.50 1 calc PR B 2 H59B H 0.2031 0.5492 0.4705 0.157 Uiso 0.50 1 calc PR B 2 Cl1 Cl 0.20401(11) 0.6343(3) 0.38809(13) 0.0767(9) Uani 0.50 1 d PD B 2 Cl2 Cl 0.24179(12) 0.7013(3) 0.48103(19) 0.1089(16) Uani 0.50 1 d PD . 2 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 0.0153(2) 0.0201(3) 0.0168(2) -0.0017(2) -0.00210(17) -0.00074(19) O1 0.0185(11) 0.0190(12) 0.0207(12) -0.0042(10) -0.0033(9) -0.0006(9) C1 0.0193(15) 0.0171(16) 0.0172(16) 0.0003(13) -0.0034(12) -0.0006(12) C2 0.0184(15) 0.0214(17) 0.0196(17) -0.0023(14) 0.0014(12) 0.0018(13) C3 0.0141(14) 0.0234(17) 0.0236(18) 0.0021(14) -0.0005(12) -0.0005(13) C4 0.0190(15) 0.0171(16) 0.0183(16) 0.0020(13) -0.0050(12) -0.0019(12) C5 0.0204(15) 0.0174(16) 0.0157(16) -0.0004(13) -0.0021(12) 0.0015(12) C6 0.0178(14) 0.0173(16) 0.0176(16) 0.0026(13) -0.0015(12) -0.0006(12) C7 0.0194(15) 0.0271(18) 0.0143(16) 0.0008(14) -0.0012(12) 0.0024(13) N1 0.0150(12) 0.0201(14) 0.0178(14) 0.0001(11) -0.0017(10) 0.0005(11) O2 0.0202(11) 0.0305(14) 0.0254(13) -0.0019(11) -0.0059(9) -0.0003(10) C8 0.0139(14) 0.0263(18) 0.0288(19) 0.0096(15) -0.0008(13) -0.0012(13) C9 0.0226(17) 0.035(2) 0.030(2) 0.0120(17) -0.0045(14) -0.0038(15) C10 0.0190(17) 0.045(2) 0.044(2) 0.024(2) -0.0060(16) 0.0010(16) C11 0.0201(17) 0.034(2) 0.047(3) 0.0133(19) 0.0028(16) 0.0052(15) C12 0.0197(16) 0.031(2) 0.038(2) 0.0049(17) 0.0042(15) 0.0011(15) C13 0.0170(15) 0.0266(19) 0.0275(19) 0.0081(15) 0.0003(13) -0.0012(13) C14 0.0152(15) 0.032(2) 0.0205(17) -0.0001(15) 0.0034(12) 0.0027(14) C15 0.0260(17) 0.0157(17) 0.032(2) -0.0012(15) -0.0056(14) 0.0019(13) C16 0.0279(18) 0.026(2) 0.034(2) 0.0089(16) -0.0008(15) -0.0030(15) N2 0.0271(15) 0.0294(17) 0.0252(16) 0.0051(13) 0.0038(12) 0.0002(13) C17 0.0251(18) 0.039(2) 0.035(2) 0.0104(18) 0.0006(15) -0.0073(16) C18 0.041(2) 0.048(3) 0.029(2) 0.012(2) -0.0078(17) -0.007(2) O3 0.0236(12) 0.0369(15) 0.0221(13) -0.0120(11) -0.0023(10) -0.0053(11) C19 0.036(2) 0.049(3) 0.034(2) -0.018(2) -0.0045(17) -0.0086(19) O4 0.0207(12) 0.0234(14) 0.0364(16) 0.0078(12) -0.0020(11) 0.0029(11) C20 0.0233(19) 0.032(2) 0.065(3) 0.006(2) 0.0090(18) -0.0030(16) Mn2 0.0178(2) 0.0166(2) 0.0179(3) -0.0035(2) -0.00176(18) 0.00148(19) O5 0.0210(11) 0.0216(12) 0.0188(12) -0.0044(10) -0.0022(9) 0.0025(9) C21 0.0199(15) 0.0146(16) 0.0181(16) 0.0020(13) -0.0011(12) 0.0008(12) C22 0.0201(15) 0.0217(18) 0.0241(18) -0.0010(14) 0.0014(13) 0.0028(13) C23 0.0243(16) 0.0242(18) 0.0193(17) -0.0013(14) 0.0056(13) 0.0014(14) C24 0.0254(16) 0.0181(16) 0.0174(16) 0.0020(13) 0.0013(13) 0.0004(13) C25 0.0213(15) 0.0165(16) 0.0218(17) 0.0004(13) -0.0018(12) 0.0000(13) C26 0.0203(15) 0.0108(15) 0.0194(16) 0.0011(12) 0.0008(12) 0.0002(12) C27 0.0177(15) 0.0164(16) 0.0277(18) -0.0054(14) 0.0031(13) -0.0031(12) N3 0.0189(13) 0.0133(13) 0.0203(14) -0.0019(11) 0.0015(10) 0.0004(10) O6 0.0234(12) 0.0231(13) 0.0277(14) -0.0095(10) -0.0039(10) 0.0037(10) C28 0.0247(16) 0.0206(17) 0.0163(16) -0.0006(13) 0.0004(12) 0.0036(13) C29 0.0289(17) 0.0205(17) 0.0173(16) -0.0044(13) -0.0011(13) 0.0000(14) C30 0.0357(19) 0.0179(17) 0.0183(17) -0.0041(14) 0.0024(14) 0.0066(14) C31 0.0301(18) 0.027(2) 0.0274(19) -0.0045(15) 0.0058(14) 0.0082(15) C32 0.0210(16) 0.0257(19) 0.0290(19) -0.0036(15) 0.0055(13) -0.0020(14) C33 0.0238(16) 0.0163(16) 0.0199(17) -0.0028(13) 0.0045(13) 0.0003(13) C34 0.0195(15) 0.0191(17) 0.0240(18) -0.0046(14) 0.0065(13) -0.0015(13) C35 0.0213(16) 0.0229(18) 0.0204(17) 0.0009(14) -0.0021(13) 0.0035(13) C36 0.0285(17) 0.0210(17) 0.0201(17) 0.0022(14) 0.0003(13) -0.0003(14) N4 0.0245(14) 0.0180(15) 0.0258(16) 0.0013(12) 0.0008(12) -0.0026(11) C37 0.048(2) 0.0181(19) 0.038(2) -0.0014(17) 0.0030(18) -0.0042(17) C38 0.0282(18) 0.037(2) 0.033(2) 0.0020(18) 0.0080(15) -0.0065(16) O7 0.0215(12) 0.0328(15) 0.0268(14) -0.0062(11) -0.0037(10) 0.0015(10) C39 0.031(2) 0.058(3) 0.030(2) -0.005(2) -0.0078(16) -0.0033(19) O8 0.0336(14) 0.0233(14) 0.0249(14) 0.0006(11) 0.0071(11) 0.0090(12) C40 0.055(3) 0.041(3) 0.029(2) -0.0036(19) 0.0134(19) 0.003(2) O9 0.0254(12) 0.0247(13) 0.0137(11) -0.0018(10) -0.0015(9) -0.0074(10) C41 0.0160(14) 0.0152(16) 0.0238(17) -0.0035(13) -0.0013(12) 0.0013(12) C42 0.0157(14) 0.0171(16) 0.0238(17) -0.0002(13) -0.0046(12) 0.0014(12) C43 0.0206(15) 0.0182(17) 0.0267(18) 0.0040(14) -0.0036(13) 0.0009(13) C44 0.0189(15) 0.0174(17) 0.039(2) -0.0008(15) -0.0056(14) -0.0016(13) C45 0.0218(16) 0.0206(18) 0.035(2) -0.0091(15) -0.0051(14) -0.0010(14) C46 0.0181(15) 0.0210(17) 0.0237(18) -0.0076(14) -0.0023(12) 0.0026(13) C47 0.0201(15) 0.0273(19) 0.0143(16) -0.0031(14) 0.0006(12) 0.0032(13) C48 0.0259(17) 0.0230(18) 0.0192(17) -0.0012(14) 0.0015(13) 0.0018(14) C49 0.051(2) 0.031(2) 0.022(2) 0.0030(17) 0.0006(17) -0.0058(18) C50 0.062(3) 0.047(3) 0.0173(19) 0.0020(18) -0.0014(18) -0.005(2) C51 0.046(2) 0.046(3) 0.0176(19) -0.0065(18) -0.0044(16) -0.005(2) C52 0.0261(17) 0.031(2) 0.0175(17) -0.0063(15) -0.0008(13) 0.0033(15) C53 0.0240(17) 0.032(2) 0.0224(18) -0.0118(15) 0.0007(14) -0.0035(15) C54 0.043(2) 0.036(2) 0.049(3) -0.025(2) 0.016(2) -0.0073(19) C55 0.029(2) 0.084(4) 0.020(2) -0.006(2) -0.0065(16) -0.015(2) O10 0.066(3) 0.038(3) 0.047(3) 0.000 0.014(2) 0.000 O11 0.0483(19) 0.053(2) 0.049(2) 0.0148(17) -0.0091(15) -0.0183(16) C56 0.035(2) 0.052(3) 0.061(3) 0.003(3) -0.006(2) -0.010(2) C57 0.088(4) 0.139(7) 0.031(3) 0.007(4) 0.011(3) 0.026(5) O12 0.051(2) 0.129(4) 0.0354(19) 0.016(2) 0.0126(16) 0.018(2) O13 0.085(8) 0.067(8) 0.254(18) 0.025(9) 0.075(10) 0.023(7) C58 0.073(11) 0.132(16) 0.122(15) 0.039(12) 0.049(10) 0.085(11) C59 0.110(19) 0.15(2) 0.13(2) 0.110(19) -0.094(18) -0.090(18) Cl1 0.100(2) 0.0648(19) 0.0655(19) 0.0106(16) 0.0106(17) 0.0344(17) Cl2 0.110(3) 0.065(2) 0.145(4) 0.016(2) -0.074(3) 0.008(2) # 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 O3 1.868(3) . ? Mn1 O2 1.891(2) . ? Mn1 O1 1.931(2) . ? Mn1 N1 2.119(3) . ? Mn1 O4 2.305(3) . ? Mn1 N2 2.348(3) . ? O1 C1 1.347(4) . ? C1 C2 1.402(4) . ? C1 C6 1.405(5) . ? C2 C3 1.394(5) . ? C2 H2A 0.9500 . ? C3 C4 1.394(5) . ? C3 H3A 0.9500 . ? C4 C5 1.396(4) . ? C4 C42 1.494(4) . ? C5 C6 1.386(4) . ? C5 H5A 0.9500 . ? C6 C7 1.497(4) . ? C7 N1 1.507(4) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? N1 C14 1.505(4) . ? N1 C15 1.505(4) . ? O2 C8 1.334(4) . ? C8 C13 1.398(5) . ? C8 C9 1.405(5) . ? C9 C10 1.390(6) . ? C9 H9A 0.9500 . ? C10 C11 1.370(6) . ? C10 H10A 0.9500 . ? C11 C12 1.391(5) . ? C11 H11A 0.9500 . ? C12 C13 1.394(5) . ? C12 H12A 0.9500 . ? C13 C14 1.494(5) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.525(5) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 N2 1.467(5) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? N2 C17 1.467(5) . ? N2 C18 1.496(5) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? O3 C19 1.417(4) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? O4 C20 1.419(4) . ? O4 H4O 0.78(5) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? Mn2 O7 1.873(2) . ? Mn2 O6 1.880(2) . ? Mn2 O5 1.924(2) . ? Mn2 N3 2.119(3) . ? Mn2 O8 2.309(3) . ? Mn2 N4 2.375(3) . ? O5 C21 1.341(4) . ? C21 C22 1.399(5) . ? C21 C26 1.411(4) . ? C22 C23 1.392(5) . ? C22 H22A 0.9500 . ? C23 C24 1.401(5) . ? C23 H23A 0.9500 . ? C24 C25 1.392(5) . ? C24 C48 1.487(5) . ? C25 C26 1.382(5) . ? C25 H25A 0.9500 . ? C26 C27 1.498(4) . ? C27 N3 1.508(4) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? N3 C35 1.495(4) . ? N3 C34 1.505(4) . ? O6 C28 1.334(4) . ? C28 C29 1.396(5) . ? C28 C33 1.407(5) . ? C29 C30 1.386(5) . ? C29 H29A 0.9500 . ? C30 C31 1.384(5) . ? C30 H30A 0.9500 . ? C31 C32 1.390(5) . ? C31 H31A 0.9500 . ? C32 C33 1.391(5) . ? C32 H32A 0.9500 . ? C33 C34 1.502(5) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.511(5) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 N4 1.479(4) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? N4 C37 1.467(5) . ? N4 C38 1.477(5) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? O7 C39 1.423(5) . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? O8 C40 1.434(5) . ? O8 H8O 0.72(4) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? O9 C41 1.373(4) . ? O9 C47 1.376(4) . ? C41 C46 1.388(4) . ? C41 C42 1.405(5) . ? C42 C43 1.391(5) . ? C43 C44 1.397(5) . ? C43 H43A 0.9500 . ? C44 C45 1.374(5) . ? C44 H44A 0.9500 . ? C45 C46 1.401(5) . ? C45 H45A 0.9500 . ? C46 C53 1.526(5) . ? C47 C52 1.384(5) . ? C47 C48 1.403(5) . ? C48 C49 1.384(5) . ? C49 C50 1.394(6) . ? C49 H49A 0.9500 . ? C50 C51 1.376(6) . ? C50 H50A 0.9500 . ? C51 C52 1.398(5) . ? C51 H51A 0.9500 . ? C52 C53 1.525(5) . ? C53 C54 1.539(5) . ? C53 C55 1.542(5) . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? O10 H10O 0.955(10) . ? O11 C56 1.411(5) . ? O11 H11O 0.8400 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 O12 1.398(6) . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? O12 H12O 0.8400 . ? O13 C58 1.33(3) . ? O13 H13O 0.8400 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 Cl2 1.810(15) . ? C59 Cl1 1.817(16) . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? Cl2 Cl2 1.645(8) 7_566 ? 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 O3 Mn1 O2 91.75(11) . . ? O3 Mn1 O1 86.78(10) . . ? O2 Mn1 O1 174.12(11) . . ? O3 Mn1 N1 174.15(11) . . ? O2 Mn1 N1 91.85(10) . . ? O1 Mn1 N1 90.09(10) . . ? O3 Mn1 O4 96.98(11) . . ? O2 Mn1 O4 85.98(10) . . ? O1 Mn1 O4 88.55(10) . . ? N1 Mn1 O4 87.87(11) . . ? O3 Mn1 N2 94.38(12) . . ? O2 Mn1 N2 90.66(11) . . ? O1 Mn1 N2 95.13(10) . . ? N1 Mn1 N2 80.97(11) . . ? O4 Mn1 N2 168.24(11) . . ? C1 O1 Mn1 130.6(2) . . ? O1 C1 C2 120.3(3) . . ? O1 C1 C6 121.5(3) . . ? C2 C1 C6 118.2(3) . . ? C3 C2 C1 120.7(3) . . ? C3 C2 H2A 119.6 . . ? C1 C2 H2A 119.6 . . ? C4 C3 C2 121.3(3) . . ? C4 C3 H3A 119.3 . . ? C2 C3 H3A 119.3 . . ? C3 C4 C5 117.4(3) . . ? C3 C4 C42 123.1(3) . . ? C5 C4 C42 119.3(3) . . ? C6 C5 C4 122.3(3) . . ? C6 C5 H5A 118.9 . . ? C4 C5 H5A 118.9 . . ? C5 C6 C1 120.1(3) . . ? C5 C6 C7 119.8(3) . . ? C1 C6 C7 120.1(3) . . ? C6 C7 N1 113.7(3) . . ? C6 C7 H7A 108.8 . . ? N1 C7 H7A 108.8 . . ? C6 C7 H7B 108.8 . . ? N1 C7 H7B 108.8 . . ? H7A C7 H7B 107.7 . . ? C14 N1 C15 110.9(3) . . ? C14 N1 C7 104.5(2) . . ? C15 N1 C7 110.2(3) . . ? C14 N1 Mn1 110.7(2) . . ? C15 N1 Mn1 110.3(2) . . ? C7 N1 Mn1 110.1(2) . . ? C8 O2 Mn1 131.1(2) . . ? O2 C8 C13 121.8(3) . . ? O2 C8 C9 119.7(3) . . ? C13 C8 C9 118.5(3) . . ? C10 C9 C8 119.9(4) . . ? C10 C9 H9A 120.0 . . ? C8 C9 H9A 120.0 . . ? C11 C10 C9 121.4(3) . . ? C11 C10 H10A 119.3 . . ? C9 C10 H10A 119.3 . . ? C10 C11 C12 119.4(4) . . ? C10 C11 H11A 120.3 . . ? C12 C11 H11A 120.3 . . ? C11 C12 C13 120.3(4) . . ? C11 C12 H12A 119.9 . . ? C13 C12 H12A 119.9 . . ? C12 C13 C8 120.5(3) . . ? C12 C13 C14 119.9(3) . . ? C8 C13 C14 119.5(3) . . ? C13 C14 N1 116.4(3) . . ? C13 C14 H14A 108.2 . . ? N1 C14 H14A 108.2 . . ? C13 C14 H14B 108.2 . . ? N1 C14 H14B 108.2 . . ? H14A C14 H14B 107.3 . . ? N1 C15 C16 112.8(3) . . ? N1 C15 H15A 109.0 . . ? C16 C15 H15A 109.0 . . ? N1 C15 H15B 109.0 . . ? C16 C15 H15B 109.0 . . ? H15A C15 H15B 107.8 . . ? N2 C16 C15 110.5(3) . . ? N2 C16 H16A 109.6 . . ? C15 C16 H16A 109.6 . . ? N2 C16 H16B 109.6 . . ? C15 C16 H16B 109.6 . . ? H16A C16 H16B 108.1 . . ? C16 N2 C17 112.8(3) . . ? C16 N2 C18 109.1(3) . . ? C17 N2 C18 108.1(3) . . ? C16 N2 Mn1 103.9(2) . . ? C17 N2 Mn1 112.7(2) . . ? C18 N2 Mn1 110.2(2) . . ? N2 C17 H17A 109.5 . . ? N2 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? N2 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? N2 C18 H18A 109.5 . . ? N2 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? N2 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C19 O3 Mn1 122.4(2) . . ? O3 C19 H19A 109.5 . . ? O3 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? O3 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C20 O4 Mn1 127.6(2) . . ? C20 O4 H4O 105(3) . . ? Mn1 O4 H4O 120(3) . . ? O4 C20 H20A 109.5 . . ? O4 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? O4 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O7 Mn2 O6 89.19(11) . . ? O7 Mn2 O5 88.03(10) . . ? O6 Mn2 O5 175.65(11) . . ? O7 Mn2 N3 178.59(12) . . ? O6 Mn2 N3 90.40(10) . . ? O5 Mn2 N3 92.46(10) . . ? O7 Mn2 O8 94.85(11) . . ? O6 Mn2 O8 92.79(11) . . ? O5 Mn2 O8 84.11(10) . . ? N3 Mn2 O8 86.52(10) . . ? O7 Mn2 N4 98.38(11) . . ? O6 Mn2 N4 95.00(11) . . ? O5 Mn2 N4 88.72(10) . . ? N3 Mn2 N4 80.31(10) . . ? O8 Mn2 N4 164.72(10) . . ? C21 O5 Mn2 128.8(2) . . ? O5 C21 C22 120.6(3) . . ? O5 C21 C26 121.3(3) . . ? C22 C21 C26 118.1(3) . . ? C23 C22 C21 121.4(3) . . ? C23 C22 H22A 119.3 . . ? C21 C22 H22A 119.3 . . ? C22 C23 C24 120.4(3) . . ? C22 C23 H23A 119.8 . . ? C24 C23 H23A 119.8 . . ? C25 C24 C23 117.8(3) . . ? C25 C24 C48 120.4(3) . . ? C23 C24 C48 121.8(3) . . ? C26 C25 C24 122.6(3) . . ? C26 C25 H25A 118.7 . . ? C24 C25 H25A 118.7 . . ? C25 C26 C21 119.6(3) . . ? C25 C26 C27 120.3(3) . . ? C21 C26 C27 120.0(3) . . ? C26 C27 N3 115.4(3) . . ? C26 C27 H27A 108.4 . . ? N3 C27 H27A 108.4 . . ? C26 C27 H27B 108.4 . . ? N3 C27 H27B 108.4 . . ? H27A C27 H27B 107.5 . . ? C35 N3 C34 108.2(2) . . ? C35 N3 C27 111.8(3) . . ? C34 N3 C27 104.9(2) . . ? C35 N3 Mn2 110.88(19) . . ? C34 N3 Mn2 111.0(2) . . ? C27 N3 Mn2 109.85(19) . . ? C28 O6 Mn2 132.7(2) . . ? O6 C28 C29 118.9(3) . . ? O6 C28 C33 122.3(3) . . ? C29 C28 C33 118.9(3) . . ? C30 C29 C28 121.2(3) . . ? C30 C29 H29A 119.4 . . ? C28 C29 H29A 119.4 . . ? C31 C30 C29 120.0(3) . . ? C31 C30 H30A 120.0 . . ? C29 C30 H30A 120.0 . . ? C30 C31 C32 119.1(3) . . ? C30 C31 H31A 120.4 . . ? C32 C31 H31A 120.4 . . ? C31 C32 C33 121.8(3) . . ? C31 C32 H32A 119.1 . . ? C33 C32 H32A 119.1 . . ? C32 C33 C28 118.9(3) . . ? C32 C33 C34 120.7(3) . . ? C28 C33 C34 120.4(3) . . ? C33 C34 N3 114.9(3) . . ? C33 C34 H34A 108.5 . . ? N3 C34 H34A 108.5 . . ? C33 C34 H34B 108.5 . . ? N3 C34 H34B 108.5 . . ? H34A C34 H34B 107.5 . . ? N3 C35 C36 113.8(3) . . ? N3 C35 H35A 108.8 . . ? C36 C35 H35A 108.8 . . ? N3 C35 H35B 108.8 . . ? C36 C35 H35B 108.8 . . ? H35A C35 H35B 107.7 . . ? N4 C36 C35 110.8(3) . . ? N4 C36 H36A 109.5 . . ? C35 C36 H36A 109.5 . . ? N4 C36 H36B 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 108.1 . . ? C37 N4 C38 108.2(3) . . ? C37 N4 C36 111.2(3) . . ? C38 N4 C36 109.0(3) . . ? C37 N4 Mn2 110.6(2) . . ? C38 N4 Mn2 113.5(2) . . ? C36 N4 Mn2 104.3(2) . . ? N4 C37 H37A 109.5 . . ? N4 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? N4 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? N4 C38 H38A 109.5 . . ? N4 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? N4 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C39 O7 Mn2 118.1(2) . . ? O7 C39 H39A 109.5 . . ? O7 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? O7 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C40 O8 Mn2 134.3(3) . . ? C40 O8 H8O 104(3) . . ? Mn2 O8 H8O 118(3) . . ? O8 C40 H40A 109.5 . . ? O8 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? O8 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C41 O9 C47 120.0(3) . . ? O9 C41 C46 122.9(3) . . ? O9 C41 C42 114.2(3) . . ? C46 C41 C42 122.9(3) . . ? C43 C42 C41 117.7(3) . . ? C43 C42 C4 121.3(3) . . ? C41 C42 C4 120.8(3) . . ? C42 C43 C44 120.4(3) . . ? C42 C43 H43A 119.8 . . ? C44 C43 H43A 119.8 . . ? C45 C44 C43 120.2(3) . . ? C45 C44 H44A 119.9 . . ? C43 C44 H44A 119.9 . . ? C44 C45 C46 121.5(3) . . ? C44 C45 H45A 119.3 . . ? C46 C45 H45A 119.3 . . ? C41 C46 C45 117.2(3) . . ? C41 C46 C53 121.6(3) . . ? C45 C46 C53 121.2(3) . . ? O9 C47 C52 122.2(3) . . ? O9 C47 C48 114.4(3) . . ? C52 C47 C48 123.4(3) . . ? C49 C48 C47 117.9(3) . . ? C49 C48 C24 122.6(3) . . ? C47 C48 C24 119.5(3) . . ? C48 C49 C50 120.2(4) . . ? C48 C49 H49A 119.9 . . ? C50 C49 H49A 119.9 . . ? C51 C50 C49 120.0(4) . . ? C51 C50 H50A 120.0 . . ? C49 C50 H50A 120.0 . . ? C50 C51 C52 121.9(4) . . ? C50 C51 H51A 119.0 . . ? C52 C51 H51A 119.0 . . ? C47 C52 C51 116.4(4) . . ? C47 C52 C53 122.5(3) . . ? C51 C52 C53 121.1(3) . . ? C52 C53 C46 110.5(3) . . ? C52 C53 C54 108.5(3) . . ? C46 C53 C54 109.4(3) . . ? C52 C53 C55 108.9(3) . . ? C46 C53 C55 109.6(3) . . ? C54 C53 C55 109.9(3) . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C53 C55 H55A 109.5 . . ? C53 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C53 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C56 O11 H11O 109.5 . . ? O11 C56 H56A 109.5 . . ? O11 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? O11 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? O12 C57 H57A 109.5 . . ? O12 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? O12 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C57 O12 H12O 109.5 . . ? Cl2 C59 Cl1 102.6(11) . . ? Cl2 C59 H59A 111.2 . . ? Cl1 C59 H59A 111.2 . . ? Cl2 C59 H59B 111.2 . . ? Cl1 C59 H59B 111.2 . . ? H59A C59 H59B 109.2 . . ? Cl2 Cl2 C59 146.8(11) 7_566 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O3 Mn1 O1 C1 165.0(3) . . . . ? O2 Mn1 O1 C1 -119.4(10) . . . . ? N1 Mn1 O1 C1 -10.0(3) . . . . ? O4 Mn1 O1 C1 -97.9(3) . . . . ? N2 Mn1 O1 C1 70.9(3) . . . . ? Mn1 O1 C1 C2 -149.4(3) . . . . ? Mn1 O1 C1 C6 29.9(4) . . . . ? O1 C1 C2 C3 -179.6(3) . . . . ? C6 C1 C2 C3 1.1(5) . . . . ? C1 C2 C3 C4 0.2(5) . . . . ? C2 C3 C4 C5 -0.7(5) . . . . ? C2 C3 C4 C42 -176.8(3) . . . . ? C3 C4 C5 C6 -0.2(5) . . . . ? C42 C4 C5 C6 176.1(3) . . . . ? C4 C5 C6 C1 1.5(5) . . . . ? C4 C5 C6 C7 -179.4(3) . . . . ? O1 C1 C6 C5 178.8(3) . . . . ? C2 C1 C6 C5 -1.9(5) . . . . ? O1 C1 C6 C7 -0.3(5) . . . . ? C2 C1 C6 C7 179.0(3) . . . . ? C5 C6 C7 N1 129.6(3) . . . . ? C1 C6 C7 N1 -51.3(4) . . . . ? C6 C7 N1 C14 -175.0(3) . . . . ? C6 C7 N1 C15 -55.8(4) . . . . ? C6 C7 N1 Mn1 66.0(3) . . . . ? O3 Mn1 N1 C14 152.8(10) . . . . ? O2 Mn1 N1 C14 24.9(2) . . . . ? O1 Mn1 N1 C14 -149.6(2) . . . . ? O4 Mn1 N1 C14 -61.0(2) . . . . ? N2 Mn1 N1 C14 115.3(2) . . . . ? O3 Mn1 N1 C15 29.7(12) . . . . ? O2 Mn1 N1 C15 -98.2(2) . . . . ? O1 Mn1 N1 C15 87.3(2) . . . . ? O4 Mn1 N1 C15 175.9(2) . . . . ? N2 Mn1 N1 C15 -7.8(2) . . . . ? O3 Mn1 N1 C7 -92.1(11) . . . . ? O2 Mn1 N1 C7 140.0(2) . . . . ? O1 Mn1 N1 C7 -34.5(2) . . . . ? O4 Mn1 N1 C7 54.1(2) . . . . ? N2 Mn1 N1 C7 -129.6(2) . . . . ? O3 Mn1 O2 C8 -158.9(3) . . . . ? O1 Mn1 O2 C8 125.7(10) . . . . ? N1 Mn1 O2 C8 16.5(3) . . . . ? O4 Mn1 O2 C8 104.2(3) . . . . ? N2 Mn1 O2 C8 -64.5(3) . . . . ? Mn1 O2 C8 C13 -29.4(5) . . . . ? Mn1 O2 C8 C9 151.3(3) . . . . ? O2 C8 C9 C10 179.7(3) . . . . ? C13 C8 C9 C10 0.4(5) . . . . ? C8 C9 C10 C11 1.4(6) . . . . ? C9 C10 C11 C12 -1.7(6) . . . . ? C10 C11 C12 C13 0.1(6) . . . . ? C11 C12 C13 C8 1.7(5) . . . . ? C11 C12 C13 C14 -174.2(3) . . . . ? O2 C8 C13 C12 178.8(3) . . . . ? C9 C8 C13 C12 -1.9(5) . . . . ? O2 C8 C13 C14 -5.4(5) . . . . ? C9 C8 C13 C14 173.9(3) . . . . ? C12 C13 C14 N1 -131.2(3) . . . . ? C8 C13 C14 N1 53.0(5) . . . . ? C15 N1 C14 C13 64.3(4) . . . . ? C7 N1 C14 C13 -177.1(3) . . . . ? Mn1 N1 C14 C13 -58.5(4) . . . . ? C14 N1 C15 C16 -88.8(3) . . . . ? C7 N1 C15 C16 156.0(3) . . . . ? Mn1 N1 C15 C16 34.2(3) . . . . ? N1 C15 C16 N2 -53.8(4) . . . . ? C15 C16 N2 C17 -80.5(4) . . . . ? C15 C16 N2 C18 159.3(3) . . . . ? C15 C16 N2 Mn1 41.9(3) . . . . ? O3 Mn1 N2 C16 164.7(2) . . . . ? O2 Mn1 N2 C16 72.9(2) . . . . ? O1 Mn1 N2 C16 -108.1(2) . . . . ? N1 Mn1 N2 C16 -18.8(2) . . . . ? O4 Mn1 N2 C16 -0.3(6) . . . . ? O3 Mn1 N2 C17 -72.8(3) . . . . ? O2 Mn1 N2 C17 -164.6(3) . . . . ? O1 Mn1 N2 C17 14.3(3) . . . . ? N1 Mn1 N2 C17 103.6(3) . . . . ? O4 Mn1 N2 C17 122.1(5) . . . . ? O3 Mn1 N2 C18 48.0(3) . . . . ? O2 Mn1 N2 C18 -43.8(3) . . . . ? O1 Mn1 N2 C18 135.2(3) . . . . ? N1 Mn1 N2 C18 -135.5(3) . . . . ? O4 Mn1 N2 C18 -117.0(5) . . . . ? O2 Mn1 O3 C19 -17.6(3) . . . . ? O1 Mn1 O3 C19 156.7(3) . . . . ? N1 Mn1 O3 C19 -145.5(10) . . . . ? O4 Mn1 O3 C19 68.6(3) . . . . ? N2 Mn1 O3 C19 -108.4(3) . . . . ? O3 Mn1 O4 C20 -77.1(3) . . . . ? O2 Mn1 O4 C20 14.1(3) . . . . ? O1 Mn1 O4 C20 -163.7(3) . . . . ? N1 Mn1 O4 C20 106.1(3) . . . . ? N2 Mn1 O4 C20 87.8(6) . . . . ? O7 Mn2 O5 C21 160.4(3) . . . . ? O6 Mn2 O5 C21 -149.2(13) . . . . ? N3 Mn2 O5 C21 -18.3(3) . . . . ? O8 Mn2 O5 C21 -104.5(3) . . . . ? N4 Mn2 O5 C21 62.0(3) . . . . ? Mn2 O5 C21 C22 -145.6(3) . . . . ? Mn2 O5 C21 C26 33.7(4) . . . . ? O5 C21 C22 C23 -178.2(3) . . . . ? C26 C21 C22 C23 2.5(5) . . . . ? C21 C22 C23 C24 -1.3(5) . . . . ? C22 C23 C24 C25 -0.4(5) . . . . ? C22 C23 C24 C48 177.5(3) . . . . ? C23 C24 C25 C26 0.9(5) . . . . ? C48 C24 C25 C26 -177.1(3) . . . . ? C24 C25 C26 C21 0.4(5) . . . . ? C24 C25 C26 C27 176.9(3) . . . . ? O5 C21 C26 C25 178.7(3) . . . . ? C22 C21 C26 C25 -2.0(5) . . . . ? O5 C21 C26 C27 2.2(5) . . . . ? C22 C21 C26 C27 -178.6(3) . . . . ? C25 C26 C27 N3 129.4(3) . . . . ? C21 C26 C27 N3 -54.0(4) . . . . ? C26 C27 N3 C35 -62.4(4) . . . . ? C26 C27 N3 C34 -179.5(3) . . . . ? C26 C27 N3 Mn2 61.1(3) . . . . ? O7 Mn2 N3 C35 -13(5) . . . . ? O6 Mn2 N3 C35 -85.5(2) . . . . ? O5 Mn2 N3 C35 97.8(2) . . . . ? O8 Mn2 N3 C35 -178.3(2) . . . . ? N4 Mn2 N3 C35 9.5(2) . . . . ? O7 Mn2 N3 C34 108(5) . . . . ? O6 Mn2 N3 C34 34.9(2) . . . . ? O5 Mn2 N3 C34 -141.8(2) . . . . ? O8 Mn2 N3 C34 -57.9(2) . . . . ? N4 Mn2 N3 C34 129.9(2) . . . . ? O7 Mn2 N3 C27 -137(5) . . . . ? O6 Mn2 N3 C27 150.5(2) . . . . ? O5 Mn2 N3 C27 -26.3(2) . . . . ? O8 Mn2 N3 C27 57.7(2) . . . . ? N4 Mn2 N3 C27 -114.5(2) . . . . ? O7 Mn2 O6 C28 -173.7(3) . . . . ? O5 Mn2 O6 C28 136.0(13) . . . . ? N3 Mn2 O6 C28 4.9(3) . . . . ? O8 Mn2 O6 C28 91.5(3) . . . . ? N4 Mn2 O6 C28 -75.4(3) . . . . ? Mn2 O6 C28 C29 156.4(3) . . . . ? Mn2 O6 C28 C33 -24.1(5) . . . . ? O6 C28 C29 C30 175.6(3) . . . . ? C33 C28 C29 C30 -3.9(5) . . . . ? C28 C29 C30 C31 1.7(5) . . . . ? C29 C30 C31 C32 1.4(5) . . . . ? C30 C31 C32 C33 -2.3(6) . . . . ? C31 C32 C33 C28 0.1(5) . . . . ? C31 C32 C33 C34 -176.4(3) . . . . ? O6 C28 C33 C32 -176.5(3) . . . . ? C29 C28 C33 C32 3.0(5) . . . . ? O6 C28 C33 C34 0.0(5) . . . . ? C29 C28 C33 C34 179.5(3) . . . . ? C32 C33 C34 N3 -137.3(3) . . . . ? C28 C33 C34 N3 46.3(4) . . . . ? C35 N3 C34 C33 60.1(4) . . . . ? C27 N3 C34 C33 179.6(3) . . . . ? Mn2 N3 C34 C33 -61.8(3) . . . . ? C34 N3 C35 C36 -157.5(3) . . . . ? C27 N3 C35 C36 87.5(3) . . . . ? Mn2 N3 C35 C36 -35.5(3) . . . . ? N3 C35 C36 N4 52.3(4) . . . . ? C35 C36 N4 C37 80.4(4) . . . . ? C35 C36 N4 C38 -160.4(3) . . . . ? C35 C36 N4 Mn2 -38.8(3) . . . . ? O7 Mn2 N4 C37 76.0(2) . . . . ? O6 Mn2 N4 C37 -13.9(2) . . . . ? O5 Mn2 N4 C37 163.8(2) . . . . ? N3 Mn2 N4 C37 -103.5(2) . . . . ? O8 Mn2 N4 C37 -134.3(4) . . . . ? O7 Mn2 N4 C38 -45.9(3) . . . . ? O6 Mn2 N4 C38 -135.8(2) . . . . ? O5 Mn2 N4 C38 41.9(2) . . . . ? N3 Mn2 N4 C38 134.6(3) . . . . ? O8 Mn2 N4 C38 103.8(4) . . . . ? O7 Mn2 N4 C36 -164.4(2) . . . . ? O6 Mn2 N4 C36 105.7(2) . . . . ? O5 Mn2 N4 C36 -76.5(2) . . . . ? N3 Mn2 N4 C36 16.2(2) . . . . ? O8 Mn2 N4 C36 -14.7(5) . . . . ? O6 Mn2 O7 C39 -45.2(3) . . . . ? O5 Mn2 O7 C39 131.4(3) . . . . ? N3 Mn2 O7 C39 -118(5) . . . . ? O8 Mn2 O7 C39 47.5(3) . . . . ? N4 Mn2 O7 C39 -140.2(3) . . . . ? O7 Mn2 O8 C40 -88.6(4) . . . . ? O6 Mn2 O8 C40 0.8(4) . . . . ? O5 Mn2 O8 C40 -176.1(4) . . . . ? N3 Mn2 O8 C40 91.1(4) . . . . ? N4 Mn2 O8 C40 121.5(5) . . . . ? C47 O9 C41 C46 -1.6(4) . . . . ? C47 O9 C41 C42 176.5(3) . . . . ? O9 C41 C42 C43 -176.3(3) . . . . ? C46 C41 C42 C43 1.8(5) . . . . ? O9 C41 C42 C4 7.6(4) . . . . ? C46 C41 C42 C4 -174.3(3) . . . . ? C3 C4 C42 C43 50.6(5) . . . . ? C5 C4 C42 C43 -125.4(4) . . . . ? C3 C4 C42 C41 -133.4(3) . . . . ? C5 C4 C42 C41 50.6(4) . . . . ? C41 C42 C43 C44 -1.5(5) . . . . ? C4 C42 C43 C44 174.6(3) . . . . ? C42 C43 C44 C45 -0.3(5) . . . . ? C43 C44 C45 C46 1.9(5) . . . . ? O9 C41 C46 C45 177.7(3) . . . . ? C42 C41 C46 C45 -0.3(5) . . . . ? O9 C41 C46 C53 -4.3(5) . . . . ? C42 C41 C46 C53 177.8(3) . . . . ? C44 C45 C46 C41 -1.6(5) . . . . ? C44 C45 C46 C53 -179.7(3) . . . . ? C41 O9 C47 C52 4.6(5) . . . . ? C41 O9 C47 C48 -177.6(3) . . . . ? O9 C47 C48 C49 -176.1(3) . . . . ? C52 C47 C48 C49 1.7(5) . . . . ? O9 C47 C48 C24 3.4(4) . . . . ? C52 C47 C48 C24 -178.9(3) . . . . ? C25 C24 C48 C49 -120.2(4) . . . . ? C23 C24 C48 C49 61.9(5) . . . . ? C25 C24 C48 C47 60.3(5) . . . . ? C23 C24 C48 C47 -117.5(4) . . . . ? C47 C48 C49 C50 -0.3(6) . . . . ? C24 C48 C49 C50 -179.8(4) . . . . ? C48 C49 C50 C51 -1.5(7) . . . . ? C49 C50 C51 C52 2.2(7) . . . . ? O9 C47 C52 C51 176.5(3) . . . . ? C48 C47 C52 C51 -1.0(5) . . . . ? O9 C47 C52 C53 -1.7(5) . . . . ? C48 C47 C52 C53 -179.3(3) . . . . ? C50 C51 C52 C47 -0.9(6) . . . . ? C50 C51 C52 C53 177.3(4) . . . . ? C47 C52 C53 C46 -3.5(5) . . . . ? C51 C52 C53 C46 178.3(3) . . . . ? C47 C52 C53 C54 116.5(4) . . . . ? C51 C52 C53 C54 -61.6(5) . . . . ? C47 C52 C53 C55 -123.9(4) . . . . ? C51 C52 C53 C55 58.0(5) . . . . ? C41 C46 C53 C52 6.3(4) . . . . ? C45 C46 C53 C52 -175.7(3) . . . . ? C41 C46 C53 C54 -113.1(4) . . . . ? C45 C46 C53 C54 64.9(4) . . . . ? C41 C46 C53 C55 126.3(4) . . . . ? C45 C46 C53 C55 -55.7(5) . . . . ? Cl1 C59 Cl2 Cl2 128.5(11) . . . 7_566 ? 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 O4 H4O O5 0.78(5) 1.96(5) 2.704(3) 159(5) . O4 H4O O7 0.78(5) 2.63(5) 3.194(4) 132(4) . O8 H8O O1 0.72(4) 1.99(4) 2.697(4) 166(4) . O8 H8O O3 0.72(4) 2.96(4) 3.481(4) 131(4) . O12 H12O O3 0.84 1.85 2.686(4) 173.0 . O13 H13O O12 0.84 1.91 2.720(15) 162.0 . O11 H11O O7 0.84 1.85 2.688(4) 173.5 . O10 H10O O11 0.955(10) 1.858(16) 2.799(4) 168(5) . ####################################################################### # # 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_Mn3-L-N2O2 _database_code_depnum_ccdc_archive 'CCDC 941073' # CHEMICAL DATA _chemical_formula_moiety 'C57 H66 Mn3 N4 O11, 0.5(C H2 Cl2), 1.5(C H4 O)' _chemical_formula_sum 'C59 H73 Cl Mn3 N4 O12.50' _chemical_formula_weight 1238.48 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' # CRYSTAL DATA _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M P3121 _symmetry_space_group_name_Hall 'P 31 2"' _symmetry_Int_Tables_number 152 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' 'x-y, -y, -z+2/3' '-x, -x+y, -z+1/3' 'y, x, -z' _cell_length_a 28.354(12) _cell_length_b 28.354(12) _cell_length_c 14.616(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 10177(7) _cell_formula_units_Z 6 _cell_measurement_temperature 133(2) _cell_measurement_reflns_used 24523 _cell_measurement_theta_min 3.1361 _cell_measurement_theta_max 27.4816 _exptl_crystal_description Prism _exptl_crystal_colour 'Dark Green' _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.213 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3882 _exptl_absorpt_coefficient_mu 0.645 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7644 _exptl_absorpt_correction_T_max 0.9562 _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_special_details ? # EXPERIMENTAL DATA _diffrn_radiation_wavelength 0.710747 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator Confocal _diffrn_radiation_detector CCD _diffrn_measurement_method \w _diffrn_measurement_device 'Saturn724+ (4x4 bin mode)' _diffrn_measurement_device_type 'Rigaku AFC11 with Saturn 724+ CCD' _diffrn_measurement_device_details 'AFC11 (Right): Eulerian 3 circle' _diffrn_detector_area_resol_mean 7.111 _diffrn_ambient_temperature 133(2) _diffrn_source_power 1.2000 _diffrn_source_voltage 50.0000 _diffrn_source_current 24.0000 _diffrn_reflns_number 102462 _diffrn_reflns_av_R_equivalents 0.0686 _diffrn_reflns_av_sigmaI/netI 0.0463 _diffrn_reflns_limit_h_min -36 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_reflns_theta_min 3.14 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measurement_details ; scan: Number of images: 360 Slice: -115.0000 - 65.0000 Image width: 0.5000 Exp time: 25.0000 Rotation axis: Omega Omega: 0.0000 Chi: 45.0000 Phi: 0.0000 XTD: 54.8057 2theta: -25.1617 scan: Number of images: 360 Slice: -115.0000 - 65.0000 Image width: 0.5000 Exp time: 25.0000 Rotation axis: Omega Omega: 0.0000 Chi: 45.0000 Phi: 90.0000 XTD: 54.8057 2theta: -25.1617 scan: Number of images: 360 Slice: -115.0000 - 65.0000 Image width: 0.5000 Exp time: 25.0000 Rotation axis: Omega Omega: 0.0000 Chi: 45.0000 Phi: 180.0000 XTD: 54.8057 2theta: -25.1617 ; # REFINEMENT DATA _refine_special_details ; The structure contains a large solvent-accessible void. See PLATON SQUEEZE details below. ; _reflns_number_total 15561 _reflns_number_gt 13888 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1046P)^2^+0.0897P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 15561 _refine_ls_number_parameters 701 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0796 _refine_ls_R_factor_gt 0.0725 _refine_ls_wR_factor_ref 0.1992 _refine_ls_wR_factor_gt 0.1924 _refine_ls_goodness_of_fit_ref 1.208 _refine_ls_restrained_S_all 1.208 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.000(17) _chemical_absolute_configuration ad _refine_diff_density_max 1.035 _refine_diff_density_min -0.600 _refine_diff_density_rms 0.071 _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material SHELXL97 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 -0.006 2332 158 ' ' 2 0.000 0.389 0.167 7 1 ' ' 3 0.189 0.536 0.861 9 1 ' ' 4 0.348 0.811 0.528 9 1 ' ' 5 0.389 0.000 0.833 7 1 ' ' 6 0.463 0.652 0.194 9 1 ' ' 7 0.536 0.189 0.139 9 1 ' ' 8 0.611 0.611 0.500 6 1 ' ' 9 0.652 0.463 0.806 9 1 ' ' 10 0.811 0.348 0.472 9 1 ' ' _platon_squeeze_details ; The total void volume calculated by PLATON is 2417 A3 per unit cell (23.7%). The largest void (22.9%) is centered at the origin, which is filled with heavily disordered solvent molecules. The data were corrected with the SQUEEZE procedure implemented in PLATON to remove the contribution of the disordered solvent molecules to the structure factors. The SQUEEZE program suggested that the void space contains three dichloromethane and three methanol molecules per unit cell, which were removed from the model, but included in the formula. ; # ATOMIC COORDINATES AND DISPLACEMENT 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 Mn1 Mn 0.20927(3) 0.48027(3) 0.30504(4) 0.04683(16) Uani 1 1 d . A . Mn2 Mn 0.19153(3) 0.36874(3) -0.07421(5) 0.05231(18) Uani 1 1 d . A . Mn3 Mn 0.19938(3) 0.42591(3) 0.11340(5) 0.04776(16) Uani 1 1 d . A . C1 C 0.15593(15) 0.51106(16) 0.1601(3) 0.0442(8) Uani 1 1 d . . . C2 C 0.16019(15) 0.52930(16) 0.0707(3) 0.0437(8) Uani 1 1 d . . . H2A H 0.1841 0.5258 0.0294 0.052 Uiso 1 1 calc R . . C3 C 0.13025(16) 0.55241(17) 0.0411(3) 0.0476(9) Uani 1 1 d . . . H3A H 0.1327 0.5632 -0.0210 0.057 Uiso 1 1 calc R . . C4 C 0.09652(15) 0.56017(16) 0.1006(3) 0.0433(8) Uani 1 1 d . . . C5 C 0.09349(15) 0.54353(18) 0.1904(3) 0.0468(9) Uani 1 1 d . . . H5A H 0.0707 0.5486 0.2322 0.056 Uiso 1 1 calc R . . C6 C 0.12334(16) 0.51935(16) 0.2209(3) 0.0440(8) Uani 1 1 d . . . C7 C 0.11614(15) 0.49938(18) 0.3178(3) 0.0452(8) Uani 1 1 d . . . H7A H 0.0948 0.4591 0.3180 0.054 Uiso 1 1 calc R . . H7B H 0.0951 0.5129 0.3521 0.054 Uiso 1 1 calc R . . O1 O 0.18418(11) 0.48610(13) 0.18641(19) 0.0464(6) Uani 1 1 d . . . C8 C 0.2373(2) 0.4926(2) 0.4996(3) 0.0544(10) Uani 1 1 d . . . C9 C 0.2789(2) 0.5011(2) 0.5611(4) 0.0648(13) Uani 1 1 d . . . H9A H 0.3048 0.4907 0.5442 0.078 Uiso 1 1 calc R . . C10 C 0.2825(2) 0.5236(2) 0.6435(4) 0.0653(13) Uani 1 1 d . . . H10A H 0.3096 0.5269 0.6855 0.078 Uiso 1 1 calc R . . C11 C 0.2475(2) 0.5420(2) 0.6679(4) 0.0651(12) Uani 1 1 d . . . H11A H 0.2516 0.5598 0.7249 0.078 Uiso 1 1 calc R . . C12 C 0.2063(2) 0.5342(2) 0.6083(3) 0.0592(11) Uani 1 1 d . . . H12A H 0.1814 0.5458 0.6252 0.071 Uiso 1 1 calc R . . C13 C 0.20105(18) 0.50963(19) 0.5246(3) 0.0522(10) Uani 1 1 d . . . C14 C 0.15422(19) 0.4964(2) 0.4620(3) 0.0559(11) Uani 1 1 d . . . H14A H 0.1324 0.5113 0.4889 0.067 Uiso 1 1 calc R . . H14B H 0.1307 0.4563 0.4592 0.067 Uiso 1 1 calc R . . O2 O 0.23471(14) 0.46952(15) 0.4181(2) 0.0584(8) Uani 1 1 d . . . N1 N 0.16954(14) 0.51777(15) 0.3654(2) 0.0462(7) Uani 1 1 d . . . C15 C 0.20290(17) 0.57786(18) 0.3664(3) 0.0506(9) Uani 1 1 d . . . H15A H 0.1923 0.5921 0.4196 0.061 Uiso 1 1 calc R . . H15B H 0.1954 0.5925 0.3102 0.061 Uiso 1 1 calc R . . C16 C 0.26343(18) 0.5975(2) 0.3715(3) 0.0561(10) Uani 1 1 d . . . H16A H 0.2842 0.6376 0.3655 0.067 Uiso 1 1 calc R . . H16B H 0.2720 0.5879 0.4320 0.067 Uiso 1 1 calc R . . N2 N 0.28006(14) 0.57319(16) 0.2998(3) 0.0545(9) Uani 1 1 d . . . C17 C 0.2855(2) 0.5992(2) 0.2106(4) 0.0689(13) Uani 1 1 d . . . H17A H 0.2506 0.5962 0.1936 0.103 Uiso 1 1 calc R . . H17B H 0.2958 0.5811 0.1642 0.103 Uiso 1 1 calc R . . H17C H 0.3136 0.6377 0.2143 0.103 Uiso 1 1 calc R . . C18 C 0.3326(2) 0.5768(3) 0.3245(5) 0.0777(16) Uani 1 1 d . . . H18A H 0.3599 0.6149 0.3370 0.117 Uiso 1 1 calc R . . H18B H 0.3451 0.5632 0.2737 0.117 Uiso 1 1 calc R . . H18C H 0.3276 0.5548 0.3792 0.117 Uiso 1 1 calc R . . C19 C 0.11234(16) 0.40895(17) -0.0511(3) 0.0471(9) Uani 1 1 d . . . C20 C 0.07416(16) 0.40936(17) 0.0065(3) 0.0475(9) Uani 1 1 d . . . H20A H 0.0734 0.4001 0.0691 0.057 Uiso 1 1 calc R . . C21 C 0.03693(16) 0.42315(16) -0.0263(3) 0.0454(8) Uani 1 1 d . . . H21A H 0.0125 0.4257 0.0151 0.054 Uiso 1 1 calc R . . C22 C 0.03456(16) 0.43347(17) -0.1190(3) 0.0459(8) Uani 1 1 d . . . C23 C 0.07156(17) 0.42988(17) -0.1767(3) 0.0490(9) Uani 1 1 d . . . H23A H 0.0705 0.4363 -0.2403 0.059 Uiso 1 1 calc R . . C24 C 0.11023(17) 0.41714(18) -0.1447(3) 0.0478(9) Uani 1 1 d . . . C25 C 0.15151(17) 0.41711(19) -0.2106(3) 0.0516(9) Uani 1 1 d . . . H25A H 0.1402 0.4191 -0.2738 0.062 Uiso 1 1 calc R . . H25B H 0.1872 0.4502 -0.1997 0.062 Uiso 1 1 calc R . . O6 O 0.15117(12) 0.39904(13) -0.0170(2) 0.0506(7) Uani 1 1 d . . . C26 C 0.22759(19) 0.3136(2) -0.2013(5) 0.0716(15) Uani 1 1 d . . . C27 C 0.2402(2) 0.2725(3) -0.2059(6) 0.092(2) Uani 1 1 d . . . H27A H 0.2505 0.2616 -0.1515 0.111 Uiso 1 1 calc R . . C28 C 0.2382(3) 0.2470(3) -0.2860(7) 0.100(2) Uani 1 1 d . . . H28A H 0.2483 0.2197 -0.2880 0.120 Uiso 1 1 calc R . . C29 C 0.2219(3) 0.2611(3) -0.3611(8) 0.110(3) Uani 1 1 d . . . H29A H 0.2189 0.2420 -0.4162 0.132 Uiso 1 1 calc R . . C30 C 0.2081(3) 0.3043(3) -0.3636(6) 0.100(3) Uani 1 1 d . . . H30A H 0.1974 0.3145 -0.4184 0.120 Uiso 1 1 calc R . . C31 C 0.2120(2) 0.3303(2) -0.2779(5) 0.0733(17) Uani 1 1 d . . . C32 C 0.2002(2) 0.3764(2) -0.2740(4) 0.0657(13) Uani 1 1 d . . . H32A H 0.1870 0.3803 -0.3347 0.079 Uiso 1 1 calc R . . H32B H 0.2344 0.4106 -0.2609 0.079 Uiso 1 1 calc R . . O7 O 0.23150(14) 0.33816(15) -0.1206(3) 0.0648(9) Uani 1 1 d . . . N3 N 0.15853(15) 0.36846(17) -0.2029(3) 0.0557(9) Uani 1 1 d . . . C33 C 0.1051(2) 0.3168(2) -0.2180(4) 0.0674(14) Uani 1 1 d . . . H33A H 0.1007 0.3081 -0.2841 0.081 Uiso 1 1 calc R . . H33B H 0.0750 0.3227 -0.1988 0.081 Uiso 1 1 calc R . . C34 C 0.1013(3) 0.2689(3) -0.1655(5) 0.0865(18) Uani 1 1 d . . . H34A H 0.0640 0.2374 -0.1715 0.104 Uiso 1 1 calc R . . H34B H 0.1268 0.2585 -0.1926 0.104 Uiso 1 1 calc R . . N4 N 0.11423(18) 0.28135(18) -0.0677(4) 0.0712(12) Uani 1 1 d . . . C35 C 0.0691(2) 0.2781(3) -0.0160(6) 0.0857(19) Uani 1 1 d . . . H35A H 0.0554 0.2995 -0.0469 0.128 Uiso 1 1 calc R . . H35B H 0.0815 0.2925 0.0457 0.128 Uiso 1 1 calc R . . H35C H 0.0400 0.2400 -0.0120 0.128 Uiso 1 1 calc R . . C36 C 0.1290(3) 0.2419(3) -0.0345(9) 0.137(4) Uani 1 1 d . . . H36A H 0.1373 0.2478 0.0310 0.206 Uiso 1 1 calc R . . H36B H 0.1610 0.2466 -0.0678 0.206 Uiso 1 1 calc R . . H36C H 0.0985 0.2050 -0.0443 0.206 Uiso 1 1 calc R . . C37 C 0.06473(16) 0.58564(17) 0.0683(3) 0.0453(8) Uani 1 1 d . . . C38 C 0.06796(18) 0.63078(19) 0.1131(3) 0.0516(10) Uani 1 1 d . . . H38A H 0.0892 0.6444 0.1670 0.062 Uiso 1 1 calc R . . C39 C 0.04012(18) 0.65567(18) 0.0788(3) 0.0509(9) Uani 1 1 d . . . H39A H 0.0440 0.6874 0.1077 0.061 Uiso 1 1 calc R . . C40 C 0.00716(18) 0.63492(18) 0.0039(3) 0.0506(9) Uani 1 1 d . . . H40A H -0.0115 0.6526 -0.0183 0.061 Uiso 1 1 calc R . . C41 C 0.00016(17) 0.58835(18) -0.0409(3) 0.0499(9) Uani 1 1 d . . . C42 C 0.02973(16) 0.56484(17) -0.0060(3) 0.0481(9) Uani 1 1 d . . . C43 C -0.00196(16) 0.45157(17) -0.1575(3) 0.0444(8) Uani 1 1 d . . . C44 C -0.03166(18) 0.4278(2) -0.2369(3) 0.0533(10) Uani 1 1 d . . . H44A H -0.0301 0.3982 -0.2641 0.064 Uiso 1 1 calc R . . C45 C -0.06352(19) 0.4469(2) -0.2768(3) 0.0569(11) Uani 1 1 d . . . H45A H -0.0840 0.4298 -0.3304 0.068 Uiso 1 1 calc R . . C46 C -0.06550(19) 0.4901(2) -0.2394(3) 0.0563(10) Uani 1 1 d . . . H46A H -0.0872 0.5028 -0.2679 0.068 Uiso 1 1 calc R . . C47 C -0.03649(16) 0.51590(17) -0.1605(3) 0.0458(9) Uani 1 1 d . . . C48 C -0.00550(16) 0.49546(17) -0.1208(3) 0.0445(8) Uani 1 1 d . . . C49 C -0.03832(18) 0.56429(19) -0.1210(3) 0.0503(9) Uani 1 1 d . . . C50 C -0.09649(19) 0.5471(2) -0.0891(4) 0.0610(12) Uani 1 1 d . . . H50A H -0.1217 0.5312 -0.1407 0.091 Uiso 1 1 calc R . . H50B H -0.0975 0.5791 -0.0664 0.091 Uiso 1 1 calc R . . H50C H -0.1072 0.5202 -0.0400 0.091 Uiso 1 1 calc R . . C51 C -0.0205(2) 0.6080(2) -0.1960(4) 0.0628(12) Uani 1 1 d . . . H51A H 0.0137 0.6142 -0.2236 0.094 Uiso 1 1 calc R . . H51B H -0.0150 0.6421 -0.1691 0.094 Uiso 1 1 calc R . . H51C H -0.0488 0.5957 -0.2432 0.094 Uiso 1 1 calc R . . O11 O 0.02570(12) 0.51813(12) -0.0439(2) 0.0490(6) Uani 1 1 d . . . C52 C 0.2716(4) 0.4242(4) 0.2780(5) 0.103(3) Uani 1 1 d . . . H52A H 0.2937 0.4454 0.3303 0.155 Uiso 1 1 calc R . . H52B H 0.2951 0.4206 0.2326 0.155 Uiso 1 1 calc R . . H52C H 0.2439 0.3879 0.2989 0.155 Uiso 1 1 calc R . . O3 O 0.24577(12) 0.45101(14) 0.2380(2) 0.0537(7) Uani 1 1 d . . . C53 C 0.2604(3) 0.3611(3) 0.0687(4) 0.0798(17) Uani 1 1 d . A . H53A H 0.2641 0.3612 0.1353 0.120 Uiso 1 1 calc R . . H53B H 0.2935 0.3913 0.0423 0.120 Uiso 1 1 calc R . . H53C H 0.2550 0.3266 0.0439 0.120 Uiso 1 1 calc R . . O8 O 0.21390(13) 0.36714(14) 0.0456(2) 0.0587(8) Uani 1 1 d . . . O4 O 0.13423(14) 0.40021(15) 0.3228(2) 0.0634(8) Uani 1 1 d . . . O5 O 0.12815(14) 0.36508(14) 0.1822(2) 0.0592(8) Uani 1 1 d . . . C54 C 0.11072(19) 0.3642(2) 0.2608(4) 0.0589(11) Uani 1 1 d . A . C55 C 0.0557(3) 0.3153(3) 0.2877(5) 0.091(2) Uani 1 1 d . . . H55A H 0.0420 0.3242 0.3428 0.136 Uiso 1 1 calc R A . H55B H 0.0602 0.2838 0.2999 0.136 Uiso 1 1 calc R . . H55C H 0.0297 0.3066 0.2375 0.136 Uiso 1 1 calc R . . O9 O 0.25724(12) 0.45349(13) -0.1005(2) 0.0556(7) Uani 1 1 d . . . O10 O 0.26309(13) 0.49122(13) 0.0361(2) 0.0520(7) Uani 1 1 d . . . C56 C 0.27591(18) 0.49394(19) -0.0461(3) 0.0520(10) Uani 1 1 d . A . C57 C 0.3154(3) 0.5483(2) -0.0848(4) 0.0718(15) Uani 1 1 d . . . H57A H 0.3310 0.5434 -0.1415 0.108 Uiso 1 1 calc R A . H57B H 0.3447 0.5686 -0.0405 0.108 Uiso 1 1 calc R . . H57C H 0.2966 0.5687 -0.0979 0.108 Uiso 1 1 calc R . . C58 C 0.3997(10) 0.5258(11) 0.1342(18) 0.137(5) Uiso 0.50 1 d PD B 1 H58A H 0.4390 0.5500 0.1418 0.206 Uiso 0.50 1 calc PR B 1 H58B H 0.3929 0.5018 0.0816 0.206 Uiso 0.50 1 calc PR B 1 H58C H 0.3846 0.5038 0.1895 0.206 Uiso 0.50 1 calc PR B 1 O12B O 0.3798(9) 0.5474(8) 0.0892(12) 0.149(4) Uiso 0.50 1 d PD C 2 H1MB H 0.3369 0.5334 0.0861 0.179 Uiso 0.50 1 d P D 2 O12 O 0.3725(9) 0.5597(8) 0.1180(12) 0.149(4) Uiso 0.50 1 d PD B 1 H1MA H 0.3369 0.5334 0.0861 0.179 Uiso 0.50 1 d P E 1 C58B C 0.3798(12) 0.5001(11) 0.1398(19) 0.137(5) Uiso 0.50 1 d PD C 2 H58D H 0.4150 0.5021 0.1312 0.206 Uiso 0.50 1 calc PR C 2 H58E H 0.3507 0.4655 0.1154 0.206 Uiso 0.50 1 calc PR C 2 H58F H 0.3736 0.5025 0.2052 0.206 Uiso 0.50 1 calc PR C 2 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 0.0412(3) 0.0522(3) 0.0511(3) 0.0043(3) -0.0013(3) 0.0264(3) Mn2 0.0406(3) 0.0502(3) 0.0694(4) -0.0065(3) 0.0050(3) 0.0252(3) Mn3 0.0413(3) 0.0512(3) 0.0554(4) 0.0038(3) 0.0039(3) 0.0265(3) C1 0.0324(16) 0.0397(18) 0.058(2) -0.0002(17) -0.0053(16) 0.0164(15) C2 0.0359(17) 0.0449(19) 0.051(2) 0.0043(17) 0.0058(16) 0.0206(15) C3 0.0421(19) 0.046(2) 0.053(2) 0.0073(18) 0.0019(17) 0.0209(17) C4 0.0377(17) 0.0454(19) 0.049(2) -0.0001(16) -0.0058(15) 0.0227(15) C5 0.0341(17) 0.058(2) 0.048(2) -0.0020(17) 0.0009(15) 0.0226(17) C6 0.0401(18) 0.0427(19) 0.045(2) 0.0029(15) 0.0015(15) 0.0174(16) C7 0.0316(17) 0.054(2) 0.052(2) 0.0038(18) 0.0013(15) 0.0228(16) O1 0.0406(13) 0.0597(16) 0.0464(15) 0.0038(13) 0.0004(11) 0.0306(13) C8 0.056(2) 0.056(2) 0.055(2) 0.012(2) -0.002(2) 0.031(2) C9 0.071(3) 0.073(3) 0.063(3) 0.010(2) -0.013(2) 0.045(3) C10 0.054(3) 0.066(3) 0.068(3) 0.011(2) -0.007(2) 0.024(2) C11 0.065(3) 0.066(3) 0.061(3) 0.007(2) -0.007(2) 0.030(3) C12 0.054(2) 0.060(3) 0.059(3) 0.007(2) 0.004(2) 0.025(2) C13 0.049(2) 0.059(2) 0.052(2) 0.0086(19) -0.0010(18) 0.029(2) C14 0.047(2) 0.072(3) 0.046(2) 0.009(2) 0.0020(18) 0.028(2) O2 0.0625(19) 0.073(2) 0.0541(17) 0.0032(15) -0.0036(15) 0.0446(17) N1 0.0369(16) 0.0509(18) 0.0449(17) 0.0093(15) -0.0012(13) 0.0175(14) C15 0.043(2) 0.051(2) 0.053(2) 0.0005(18) -0.0075(17) 0.0204(18) C16 0.042(2) 0.053(2) 0.067(3) 0.003(2) -0.0088(19) 0.0189(18) N2 0.0361(16) 0.056(2) 0.065(2) -0.0003(18) -0.0029(16) 0.0183(15) C17 0.054(3) 0.069(3) 0.074(3) 0.010(3) 0.002(2) 0.024(2) C18 0.040(2) 0.090(4) 0.098(4) 0.012(3) -0.003(3) 0.028(3) C19 0.0401(19) 0.0431(19) 0.058(2) -0.0028(17) 0.0048(17) 0.0208(16) C20 0.0399(19) 0.0410(19) 0.057(2) 0.0032(17) 0.0011(17) 0.0170(16) C21 0.0401(19) 0.0428(19) 0.054(2) 0.0063(17) 0.0016(17) 0.0211(16) C22 0.0396(19) 0.046(2) 0.050(2) -0.0002(17) -0.0014(16) 0.0199(16) C23 0.048(2) 0.045(2) 0.048(2) -0.0011(17) 0.0053(17) 0.0182(17) C24 0.043(2) 0.049(2) 0.053(2) -0.0035(18) 0.0024(17) 0.0238(17) C25 0.0391(19) 0.056(2) 0.057(2) -0.0047(19) 0.0049(18) 0.0219(18) O6 0.0414(14) 0.0539(16) 0.0620(17) 0.0011(14) 0.0026(13) 0.0278(13) C26 0.039(2) 0.061(3) 0.111(5) -0.018(3) 0.004(3) 0.022(2) C27 0.047(3) 0.065(3) 0.161(7) -0.034(4) 0.014(3) 0.026(2) C28 0.067(4) 0.088(5) 0.146(7) -0.038(5) 0.000(4) 0.041(4) C29 0.073(4) 0.099(5) 0.154(8) -0.068(6) 0.002(5) 0.039(4) C30 0.083(4) 0.105(5) 0.104(5) -0.051(4) 0.003(4) 0.042(4) C31 0.044(2) 0.070(3) 0.098(4) -0.035(3) 0.012(3) 0.023(2) C32 0.049(2) 0.081(3) 0.072(3) -0.017(3) 0.009(2) 0.036(2) O7 0.0484(17) 0.0611(19) 0.091(3) -0.0113(18) 0.0011(16) 0.0318(15) N3 0.0395(17) 0.058(2) 0.066(2) -0.0146(18) 0.0049(16) 0.0209(16) C33 0.046(2) 0.067(3) 0.089(4) -0.026(3) -0.006(2) 0.028(2) C34 0.056(3) 0.068(3) 0.125(5) -0.021(4) 0.004(3) 0.023(3) N4 0.050(2) 0.051(2) 0.105(4) -0.004(2) 0.011(2) 0.0193(18) C35 0.049(3) 0.064(3) 0.139(6) 0.010(3) 0.033(3) 0.025(2) C36 0.095(5) 0.054(3) 0.270(13) 0.036(5) 0.066(7) 0.043(4) C37 0.0396(18) 0.048(2) 0.052(2) 0.0065(17) 0.0064(16) 0.0248(17) C38 0.045(2) 0.052(2) 0.062(3) 0.004(2) -0.0015(19) 0.0271(19) C39 0.046(2) 0.046(2) 0.065(3) 0.0024(19) 0.0038(19) 0.0260(18) C40 0.046(2) 0.055(2) 0.062(2) 0.0090(19) 0.0043(19) 0.0332(19) C41 0.044(2) 0.053(2) 0.057(2) 0.0048(19) 0.0048(18) 0.0281(18) C42 0.0391(19) 0.047(2) 0.056(2) 0.0026(18) -0.0016(17) 0.0201(17) C43 0.0386(18) 0.053(2) 0.044(2) 0.0042(17) 0.0026(15) 0.0241(17) C44 0.045(2) 0.056(2) 0.056(2) -0.001(2) 0.0048(19) 0.0240(19) C45 0.051(2) 0.066(3) 0.051(2) 0.002(2) -0.0008(19) 0.027(2) C46 0.043(2) 0.064(3) 0.062(3) 0.006(2) 0.0001(19) 0.027(2) C47 0.0377(18) 0.052(2) 0.051(2) 0.0084(18) 0.0048(16) 0.0249(17) C48 0.0376(18) 0.051(2) 0.046(2) 0.0044(17) 0.0000(15) 0.0232(16) C49 0.045(2) 0.057(2) 0.057(2) 0.0083(19) -0.0011(18) 0.0312(19) C50 0.044(2) 0.067(3) 0.082(3) 0.002(2) -0.003(2) 0.035(2) C51 0.068(3) 0.057(3) 0.065(3) 0.008(2) -0.013(2) 0.033(2) O11 0.0454(15) 0.0504(15) 0.0562(17) -0.0007(13) -0.0052(13) 0.0277(13) C52 0.133(6) 0.161(8) 0.084(4) -0.017(4) -0.022(4) 0.125(7) O3 0.0485(16) 0.0648(19) 0.0588(17) 0.0034(15) -0.0013(14) 0.0367(15) C53 0.085(4) 0.108(5) 0.085(4) 0.001(4) -0.006(3) 0.078(4) O8 0.0496(16) 0.0584(18) 0.078(2) 0.0032(16) 0.0053(15) 0.0341(15) O4 0.0562(18) 0.062(2) 0.0640(19) 0.0045(16) 0.0057(16) 0.0234(16) O5 0.0512(17) 0.0553(18) 0.064(2) 0.0050(15) 0.0085(15) 0.0216(14) C54 0.043(2) 0.058(3) 0.068(3) 0.010(2) 0.004(2) 0.020(2) C55 0.065(3) 0.072(4) 0.085(4) 0.002(3) 0.014(3) -0.003(3) O9 0.0451(15) 0.0559(17) 0.0639(18) -0.0080(15) 0.0062(13) 0.0239(14) O10 0.0461(15) 0.0503(16) 0.0566(18) -0.0001(13) 0.0049(13) 0.0219(13) C56 0.042(2) 0.056(2) 0.060(3) -0.002(2) 0.0043(19) 0.0266(19) C57 0.077(3) 0.059(3) 0.059(3) -0.003(2) 0.011(3) 0.019(3) # 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 O2 1.887(3) . ? Mn1 O3 1.892(3) . ? Mn1 O1 1.913(3) . ? Mn1 N1 2.092(4) . ? Mn1 O4 2.218(4) . ? Mn1 N2 2.385(4) . ? Mn1 Mn3 3.1415(14) . ? Mn2 O7 1.865(3) . ? Mn2 O8 1.870(4) . ? Mn2 O6 1.932(3) . ? Mn2 N3 2.099(4) . ? Mn2 O9 2.217(3) . ? Mn2 N4 2.350(4) . ? Mn2 Mn3 3.1363(14) . ? Mn3 O5 2.141(3) . ? Mn3 O8 2.148(3) . ? Mn3 O3 2.148(3) . ? Mn3 O10 2.150(3) . ? Mn3 O1 2.230(3) . ? Mn3 O6 2.245(3) . ? C1 O1 1.363(5) . ? C1 C6 1.384(6) . ? C1 C2 1.389(6) . ? C2 C3 1.376(6) . ? C2 H2A 0.9500 . ? C3 C4 1.389(6) . ? C3 H3A 0.9500 . ? C4 C5 1.382(6) . ? C4 C37 1.486(5) . ? C5 C6 1.402(6) . ? C5 H5A 0.9500 . ? C6 C7 1.501(6) . ? C7 N1 1.503(5) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 O2 1.344(6) . ? C8 C13 1.384(7) . ? C8 C9 1.407(7) . ? C9 C10 1.342(8) . ? C9 H9A 0.9500 . ? C10 C11 1.381(8) . ? C10 H10A 0.9500 . ? C11 C12 1.384(7) . ? C11 H11A 0.9500 . ? C12 C13 1.378(7) . ? C12 H12A 0.9500 . ? C13 C14 1.498(6) . ? C14 N1 1.511(5) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? N1 C15 1.479(6) . ? C15 C16 1.518(6) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 N2 1.457(7) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? N2 C17 1.468(7) . ? N2 C18 1.487(6) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 O6 1.360(5) . ? C19 C20 1.376(6) . ? C19 C24 1.394(6) . ? C20 C21 1.382(6) . ? C20 H20A 0.9500 . ? C21 C22 1.395(6) . ? C21 H21A 0.9500 . ? C22 C23 1.389(6) . ? C22 C43 1.478(6) . ? C23 C24 1.395(6) . ? C23 H23A 0.9500 . ? C24 C25 1.515(6) . ? C25 N3 1.493(6) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 O7 1.345(7) . ? C26 C31 1.371(10) . ? C26 C27 1.382(9) . ? C27 C28 1.362(11) . ? C27 H27A 0.9500 . ? C28 C29 1.330(13) . ? C28 H28A 0.9500 . ? C29 C30 1.461(13) . ? C29 H29A 0.9500 . ? C30 C31 1.430(8) . ? C30 H30A 0.9500 . ? C31 C32 1.503(8) . ? C32 N3 1.504(6) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? N3 C33 1.506(6) . ? C33 C34 1.517(10) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 N4 1.474(9) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? N4 C35 1.448(7) . ? N4 C36 1.458(9) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C42 1.388(6) . ? C37 C38 1.399(6) . ? C38 C39 1.389(6) . ? C38 H38A 0.9500 . ? C39 C40 1.367(7) . ? C39 H39A 0.9500 . ? C40 C41 1.396(6) . ? C40 H40A 0.9500 . ? C41 C42 1.402(6) . ? C41 C49 1.511(7) . ? C42 O11 1.387(5) . ? C43 C44 1.393(6) . ? C43 C48 1.404(6) . ? C44 C45 1.391(7) . ? C44 H44A 0.9500 . ? C45 C46 1.370(7) . ? C45 H45A 0.9500 . ? C46 C47 1.393(7) . ? C46 H46A 0.9500 . ? C47 C48 1.397(6) . ? C47 C49 1.513(6) . ? C48 O11 1.375(5) . ? C49 C51 1.539(6) . ? C49 C50 1.540(6) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 O3 1.420(6) . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 O8 1.452(6) . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? O4 C54 1.275(7) . ? O5 C54 1.246(6) . ? C54 C55 1.533(7) . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? O9 C56 1.273(6) . ? O10 C56 1.246(6) . ? C56 C57 1.492(7) . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 O12 1.52(2) . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? O12B C58B 1.53(2) . ? O12B H1MB 1.08(2) . ? O12B H1MA 1.08(2) . ? O12 H1MB 1.02(2) . ? O12 H1MA 1.02(2) . ? C58B H58D 0.9800 . ? C58B H58E 0.9800 . ? C58B H58F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Mn1 O3 92.62(14) . . ? O2 Mn1 O1 175.04(14) . . ? O3 Mn1 O1 82.92(13) . . ? O2 Mn1 N1 93.39(14) . . ? O3 Mn1 N1 173.32(14) . . ? O1 Mn1 N1 91.18(13) . . ? O2 Mn1 O4 88.89(15) . . ? O3 Mn1 O4 93.83(15) . . ? O1 Mn1 O4 89.23(13) . . ? N1 Mn1 O4 89.20(14) . . ? O2 Mn1 N2 91.62(15) . . ? O3 Mn1 N2 97.18(14) . . ? O1 Mn1 N2 91.10(14) . . ? N1 Mn1 N2 79.74(13) . . ? O4 Mn1 N2 168.94(14) . . ? O2 Mn1 Mn3 130.45(11) . . ? O3 Mn1 Mn3 42.01(9) . . ? O1 Mn1 Mn3 44.62(9) . . ? N1 Mn1 Mn3 133.40(9) . . ? O4 Mn1 Mn3 78.32(10) . . ? N2 Mn1 Mn3 109.42(10) . . ? O7 Mn2 O8 92.13(16) . . ? O7 Mn2 O6 175.66(16) . . ? O8 Mn2 O6 83.62(13) . . ? O7 Mn2 N3 92.61(16) . . ? O8 Mn2 N3 174.04(14) . . ? O6 Mn2 N3 91.58(14) . . ? O7 Mn2 O9 93.69(14) . . ? O8 Mn2 O9 94.41(14) . . ? O6 Mn2 O9 87.51(12) . . ? N3 Mn2 O9 88.89(14) . . ? O7 Mn2 N4 89.30(16) . . ? O8 Mn2 N4 94.88(18) . . ? O6 Mn2 N4 90.21(14) . . ? N3 Mn2 N4 81.57(18) . . ? O9 Mn2 N4 170.13(17) . . ? O7 Mn2 Mn3 130.98(12) . . ? O8 Mn2 Mn3 41.99(10) . . ? O6 Mn2 Mn3 45.26(9) . . ? N3 Mn2 Mn3 134.56(11) . . ? O9 Mn2 Mn3 77.70(9) . . ? N4 Mn2 Mn3 107.28(13) . . ? O5 Mn3 O8 93.52(13) . . ? O5 Mn3 O3 92.48(13) . . ? O8 Mn3 O3 108.98(13) . . ? O5 Mn3 O10 171.37(13) . . ? O8 Mn3 O10 91.21(12) . . ? O3 Mn3 O10 92.80(13) . . ? O5 Mn3 O1 85.76(12) . . ? O8 Mn3 O1 178.88(12) . . ? O3 Mn3 O1 70.22(11) . . ? O10 Mn3 O1 89.61(12) . . ? O5 Mn3 O6 87.49(13) . . ? O8 Mn3 O6 70.44(12) . . ? O3 Mn3 O6 179.41(12) . . ? O10 Mn3 O6 87.30(12) . . ? O1 Mn3 O6 110.36(11) . . ? O5 Mn3 Mn2 101.53(10) . . ? O8 Mn3 Mn2 35.62(9) . . ? O3 Mn3 Mn2 141.79(9) . . ? O10 Mn3 Mn2 78.31(9) . . ? O1 Mn3 Mn2 145.39(7) . . ? O6 Mn3 Mn2 37.68(8) . . ? O5 Mn3 Mn1 78.06(10) . . ? O8 Mn3 Mn1 141.95(10) . . ? O3 Mn3 Mn1 36.11(8) . . ? O10 Mn3 Mn1 102.46(9) . . ? O1 Mn3 Mn1 37.04(7) . . ? O6 Mn3 Mn1 144.41(8) . . ? Mn2 Mn3 Mn1 177.57(3) . . ? O1 C1 C6 121.5(4) . . ? O1 C1 C2 119.7(4) . . ? C6 C1 C2 118.8(4) . . ? C3 C2 C1 120.9(4) . . ? C3 C2 H2A 119.5 . . ? C1 C2 H2A 119.5 . . ? C2 C3 C4 121.1(4) . . ? C2 C3 H3A 119.5 . . ? C4 C3 H3A 119.5 . . ? C5 C4 C3 118.1(4) . . ? C5 C4 C37 121.2(4) . . ? C3 C4 C37 120.7(4) . . ? C4 C5 C6 121.2(4) . . ? C4 C5 H5A 119.4 . . ? C6 C5 H5A 119.4 . . ? C1 C6 C5 119.8(4) . . ? C1 C6 C7 121.2(4) . . ? C5 C6 C7 118.9(4) . . ? C6 C7 N1 112.5(3) . . ? C6 C7 H7A 109.1 . . ? N1 C7 H7A 109.1 . . ? C6 C7 H7B 109.1 . . ? N1 C7 H7B 109.1 . . ? H7A C7 H7B 107.8 . . ? C1 O1 Mn1 129.9(3) . . ? C1 O1 Mn3 130.6(3) . . ? Mn1 O1 Mn3 98.34(12) . . ? O2 C8 C13 122.4(4) . . ? O2 C8 C9 119.0(5) . . ? C13 C8 C9 118.6(5) . . ? C10 C9 C8 120.8(5) . . ? C10 C9 H9A 119.6 . . ? C8 C9 H9A 119.6 . . ? C9 C10 C11 120.9(5) . . ? C9 C10 H10A 119.5 . . ? C11 C10 H10A 119.5 . . ? C10 C11 C12 119.1(5) . . ? C10 C11 H11A 120.5 . . ? C12 C11 H11A 120.5 . . ? C13 C12 C11 120.6(5) . . ? C13 C12 H12A 119.7 . . ? C11 C12 H12A 119.7 . . ? C12 C13 C8 119.9(4) . . ? C12 C13 C14 121.8(4) . . ? C8 C13 C14 118.1(4) . . ? C13 C14 N1 115.4(4) . . ? C13 C14 H14A 108.4 . . ? N1 C14 H14A 108.4 . . ? C13 C14 H14B 108.4 . . ? N1 C14 H14B 108.4 . . ? H14A C14 H14B 107.5 . . ? C8 O2 Mn1 129.0(3) . . ? C15 N1 C7 110.9(3) . . ? C15 N1 C14 110.1(4) . . ? C7 N1 C14 104.8(3) . . ? C15 N1 Mn1 113.1(3) . . ? C7 N1 Mn1 109.5(3) . . ? C14 N1 Mn1 108.1(3) . . ? N1 C15 C16 112.2(4) . . ? N1 C15 H15A 109.2 . . ? C16 C15 H15A 109.2 . . ? N1 C15 H15B 109.2 . . ? C16 C15 H15B 109.2 . . ? H15A C15 H15B 107.9 . . ? N2 C16 C15 111.4(4) . . ? N2 C16 H16A 109.4 . . ? C15 C16 H16A 109.4 . . ? N2 C16 H16B 109.4 . . ? C15 C16 H16B 109.4 . . ? H16A C16 H16B 108.0 . . ? C16 N2 C17 112.3(4) . . ? C16 N2 C18 110.0(4) . . ? C17 N2 C18 109.4(4) . . ? C16 N2 Mn1 101.9(3) . . ? C17 N2 Mn1 113.8(3) . . ? C18 N2 Mn1 109.2(3) . . ? N2 C17 H17A 109.5 . . ? N2 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? N2 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? N2 C18 H18A 109.5 . . ? N2 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? N2 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O6 C19 C20 119.9(4) . . ? O6 C19 C24 120.1(4) . . ? C20 C19 C24 120.0(4) . . ? C19 C20 C21 120.4(4) . . ? C19 C20 H20A 119.8 . . ? C21 C20 H20A 119.8 . . ? C20 C21 C22 121.3(4) . . ? C20 C21 H21A 119.3 . . ? C22 C21 H21A 119.3 . . ? C23 C22 C21 117.2(4) . . ? C23 C22 C43 118.7(4) . . ? C21 C22 C43 123.9(4) . . ? C22 C23 C24 122.4(4) . . ? C22 C23 H23A 118.8 . . ? C24 C23 H23A 118.8 . . ? C19 C24 C23 118.5(4) . . ? C19 C24 C25 121.7(4) . . ? C23 C24 C25 119.6(4) . . ? N3 C25 C24 114.4(4) . . ? N3 C25 H25A 108.7 . . ? C24 C25 H25A 108.7 . . ? N3 C25 H25B 108.7 . . ? C24 C25 H25B 108.7 . . ? H25A C25 H25B 107.6 . . ? C19 O6 Mn2 130.8(3) . . ? C19 O6 Mn3 131.3(3) . . ? Mn2 O6 Mn3 97.06(12) . . ? O7 C26 C31 119.6(5) . . ? O7 C26 C27 119.3(7) . . ? C31 C26 C27 121.1(6) . . ? C28 C27 C26 122.1(9) . . ? C28 C27 H27A 119.0 . . ? C26 C27 H27A 119.0 . . ? C29 C28 C27 118.5(8) . . ? C29 C28 H28A 120.7 . . ? C27 C28 H28A 120.7 . . ? C28 C29 C30 123.5(7) . . ? C28 C29 H29A 118.2 . . ? C30 C29 H29A 118.2 . . ? C31 C30 C29 115.3(9) . . ? C31 C30 H30A 122.4 . . ? C29 C30 H30A 122.4 . . ? C26 C31 C30 119.5(6) . . ? C26 C31 C32 121.3(5) . . ? C30 C31 C32 119.2(7) . . ? C31 C32 N3 113.3(5) . . ? C31 C32 H32A 108.9 . . ? N3 C32 H32A 108.9 . . ? C31 C32 H32B 108.9 . . ? N3 C32 H32B 108.9 . . ? H32A C32 H32B 107.7 . . ? C26 O7 Mn2 130.3(3) . . ? C25 N3 C32 105.5(4) . . ? C25 N3 C33 110.7(4) . . ? C32 N3 C33 112.1(4) . . ? C25 N3 Mn2 109.2(3) . . ? C32 N3 Mn2 107.7(3) . . ? C33 N3 Mn2 111.4(4) . . ? N3 C33 C34 112.6(5) . . ? N3 C33 H33A 109.1 . . ? C34 C33 H33A 109.1 . . ? N3 C33 H33B 109.1 . . ? C34 C33 H33B 109.1 . . ? H33A C33 H33B 107.8 . . ? N4 C34 C33 112.2(5) . . ? N4 C34 H34A 109.2 . . ? C33 C34 H34A 109.2 . . ? N4 C34 H34B 109.2 . . ? C33 C34 H34B 109.2 . . ? H34A C34 H34B 107.9 . . ? C35 N4 C36 111.1(6) . . ? C35 N4 C34 112.6(5) . . ? C36 N4 C34 105.7(6) . . ? C35 N4 Mn2 114.7(4) . . ? C36 N4 Mn2 110.4(4) . . ? C34 N4 Mn2 101.7(4) . . ? N4 C35 H35A 109.5 . . ? N4 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? N4 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? N4 C36 H36A 109.5 . . ? N4 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? N4 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C42 C37 C38 117.4(4) . . ? C42 C37 C4 121.4(4) . . ? C38 C37 C4 121.2(4) . . ? C39 C38 C37 120.2(4) . . ? C39 C38 H38A 119.9 . . ? C37 C38 H38A 119.9 . . ? C40 C39 C38 120.7(4) . . ? C40 C39 H39A 119.7 . . ? C38 C39 H39A 119.7 . . ? C39 C40 C41 121.7(4) . . ? C39 C40 H40A 119.1 . . ? C41 C40 H40A 119.1 . . ? C40 C41 C42 116.3(4) . . ? C40 C41 C49 121.3(4) . . ? C42 C41 C49 122.4(4) . . ? O11 C42 C37 114.8(4) . . ? O11 C42 C41 121.7(4) . . ? C37 C42 C41 123.6(4) . . ? C44 C43 C48 116.9(4) . . ? C44 C43 C22 120.6(4) . . ? C48 C43 C22 122.4(4) . . ? C45 C44 C43 121.0(4) . . ? C45 C44 H44A 119.5 . . ? C43 C44 H44A 119.5 . . ? C46 C45 C44 120.3(5) . . ? C46 C45 H45A 119.9 . . ? C44 C45 H45A 119.9 . . ? C45 C46 C47 121.6(4) . . ? C45 C46 H46A 119.2 . . ? C47 C46 H46A 119.2 . . ? C46 C47 C48 117.0(4) . . ? C46 C47 C49 120.9(4) . . ? C48 C47 C49 122.1(4) . . ? O11 C48 C47 122.4(4) . . ? O11 C48 C43 114.3(3) . . ? C47 C48 C43 123.2(4) . . ? C41 C49 C47 111.1(3) . . ? C41 C49 C51 108.4(4) . . ? C47 C49 C51 108.2(4) . . ? C41 C49 C50 109.0(4) . . ? C47 C49 C50 110.2(4) . . ? C51 C49 C50 109.8(4) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C48 O11 C42 120.0(3) . . ? O3 C52 H52A 109.5 . . ? O3 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? O3 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C52 O3 Mn1 124.3(4) . . ? C52 O3 Mn3 124.5(4) . . ? Mn1 O3 Mn3 101.88(13) . . ? O8 C53 H53A 109.5 . . ? O8 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? O8 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C53 O8 Mn2 124.0(3) . . ? C53 O8 Mn3 121.5(4) . . ? Mn2 O8 Mn3 102.38(15) . . ? C54 O4 Mn1 125.9(3) . . ? C54 O5 Mn3 130.9(3) . . ? O5 C54 O4 126.6(4) . . ? O5 C54 C55 117.9(5) . . ? O4 C54 C55 115.5(5) . . ? C54 C55 H55A 109.5 . . ? C54 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C54 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C56 O9 Mn2 127.9(3) . . ? C56 O10 Mn3 130.8(3) . . ? O10 C56 O9 124.7(4) . . ? O10 C56 C57 118.3(4) . . ? O9 C56 C57 117.0(4) . . ? C56 C57 H57A 109.5 . . ? C56 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C56 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C58B O12B H1MB 101.2(18) . . ? C58B O12B H1MA 101.2(18) . . ? H1MB O12B H1MA 0.0 . . ? C58 O12 H1MB 103.9(18) . . ? C58 O12 H1MA 103.9(18) . . ? H1MB O12 H1MA 0.0 . . ? O12B C58B H58D 109.5 . . ? O12B C58B H58E 109.5 . . ? H58D C58B H58E 109.5 . . ? O12B C58B H58F 109.5 . . ? H58D C58B H58F 109.5 . . ? H58E C58B H58F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O7 Mn2 Mn3 O5 -106.75(19) . . . . ? O8 Mn2 Mn3 O5 -79.80(18) . . . . ? O6 Mn2 Mn3 O5 70.29(16) . . . . ? N3 Mn2 Mn3 O5 93.15(18) . . . . ? O9 Mn2 Mn3 O5 169.11(13) . . . . ? N4 Mn2 Mn3 O5 -2.07(17) . . . . ? O7 Mn2 Mn3 O8 -26.9(2) . . . . ? O6 Mn2 Mn3 O8 150.1(2) . . . . ? N3 Mn2 Mn3 O8 173.0(2) . . . . ? O9 Mn2 Mn3 O8 -111.08(18) . . . . ? N4 Mn2 Mn3 O8 77.7(2) . . . . ? O7 Mn2 Mn3 O3 2.6(2) . . . . ? O8 Mn2 Mn3 O3 29.5(2) . . . . ? O6 Mn2 Mn3 O3 179.6(2) . . . . ? N3 Mn2 Mn3 O3 -157.5(2) . . . . ? O9 Mn2 Mn3 O3 -81.58(18) . . . . ? N4 Mn2 Mn3 O3 107.2(2) . . . . ? O7 Mn2 Mn3 O10 82.06(18) . . . . ? O8 Mn2 Mn3 O10 109.01(17) . . . . ? O6 Mn2 Mn3 O10 -100.90(16) . . . . ? N3 Mn2 Mn3 O10 -78.04(18) . . . . ? O9 Mn2 Mn3 O10 -2.08(12) . . . . ? N4 Mn2 Mn3 O10 -173.26(16) . . . . ? O7 Mn2 Mn3 O1 153.9(2) . . . . ? O8 Mn2 Mn3 O1 -179.2(2) . . . . ? O6 Mn2 Mn3 O1 -29.09(19) . . . . ? N3 Mn2 Mn3 O1 -6.2(2) . . . . ? O9 Mn2 Mn3 O1 69.74(17) . . . . ? N4 Mn2 Mn3 O1 -101.45(19) . . . . ? O7 Mn2 Mn3 O6 -177.0(2) . . . . ? O8 Mn2 Mn3 O6 -150.1(2) . . . . ? N3 Mn2 Mn3 O6 22.9(2) . . . . ? O9 Mn2 Mn3 O6 98.82(16) . . . . ? N4 Mn2 Mn3 O6 -72.36(19) . . . . ? O7 Mn2 Mn3 Mn1 -26.7(8) . . . . ? O8 Mn2 Mn3 Mn1 0.2(7) . . . . ? O6 Mn2 Mn3 Mn1 150.3(7) . . . . ? N3 Mn2 Mn3 Mn1 173.2(7) . . . . ? O9 Mn2 Mn3 Mn1 -110.9(7) . . . . ? N4 Mn2 Mn3 Mn1 77.9(7) . . . . ? O2 Mn1 Mn3 O5 80.38(18) . . . . ? O3 Mn1 Mn3 O5 111.41(18) . . . . ? O1 Mn1 Mn3 O5 -98.91(16) . . . . ? N1 Mn1 Mn3 O5 -75.53(17) . . . . ? O4 Mn1 Mn3 O5 2.05(14) . . . . ? N2 Mn1 Mn3 O5 -169.74(14) . . . . ? O2 Mn1 Mn3 O8 0.1(2) . . . . ? O3 Mn1 Mn3 O8 31.1(2) . . . . ? O1 Mn1 Mn3 O8 -179.2(2) . . . . ? N1 Mn1 Mn3 O8 -155.84(19) . . . . ? O4 Mn1 Mn3 O8 -78.26(18) . . . . ? N2 Mn1 Mn3 O8 109.95(18) . . . . ? O2 Mn1 Mn3 O3 -31.0(2) . . . . ? O1 Mn1 Mn3 O3 149.7(2) . . . . ? N1 Mn1 Mn3 O3 173.1(2) . . . . ? O4 Mn1 Mn3 O3 -109.37(19) . . . . ? N2 Mn1 Mn3 O3 78.85(18) . . . . ? O2 Mn1 Mn3 O10 -108.43(17) . . . . ? O3 Mn1 Mn3 O10 -77.40(18) . . . . ? O1 Mn1 Mn3 O10 72.27(16) . . . . ? N1 Mn1 Mn3 O10 95.65(16) . . . . ? O4 Mn1 Mn3 O10 173.23(13) . . . . ? N2 Mn1 Mn3 O10 1.45(13) . . . . ? O2 Mn1 Mn3 O1 179.3(2) . . . . ? O3 Mn1 Mn3 O1 -149.7(2) . . . . ? N1 Mn1 Mn3 O1 23.38(18) . . . . ? O4 Mn1 Mn3 O1 100.96(16) . . . . ? N2 Mn1 Mn3 O1 -70.83(16) . . . . ? O2 Mn1 Mn3 O6 148.5(2) . . . . ? O3 Mn1 Mn3 O6 179.5(2) . . . . ? O1 Mn1 Mn3 O6 -30.78(19) . . . . ? N1 Mn1 Mn3 O6 -7.4(2) . . . . ? O4 Mn1 Mn3 O6 70.18(18) . . . . ? N2 Mn1 Mn3 O6 -101.61(17) . . . . ? O2 Mn1 Mn3 Mn2 -0.1(8) . . . . ? O3 Mn1 Mn3 Mn2 30.9(7) . . . . ? O1 Mn1 Mn3 Mn2 -179(86) . . . . ? N1 Mn1 Mn3 Mn2 -156.0(7) . . . . ? O4 Mn1 Mn3 Mn2 -78.5(7) . . . . ? N2 Mn1 Mn3 Mn2 109.7(7) . . . . ? O1 C1 C2 C3 177.0(4) . . . . ? C6 C1 C2 C3 -3.7(6) . . . . ? C1 C2 C3 C4 2.6(6) . . . . ? C2 C3 C4 C5 -0.6(6) . . . . ? C2 C3 C4 C37 179.4(4) . . . . ? C3 C4 C5 C6 -0.2(6) . . . . ? C37 C4 C5 C6 179.8(4) . . . . ? O1 C1 C6 C5 -177.8(4) . . . . ? C2 C1 C6 C5 2.9(6) . . . . ? O1 C1 C6 C7 -2.2(6) . . . . ? C2 C1 C6 C7 178.6(4) . . . . ? C4 C5 C6 C1 -1.0(6) . . . . ? C4 C5 C6 C7 -176.8(4) . . . . ? C1 C6 C7 N1 52.2(5) . . . . ? C5 C6 C7 N1 -132.1(4) . . . . ? C6 C1 O1 Mn1 -24.8(5) . . . . ? C2 C1 O1 Mn1 154.4(3) . . . . ? C6 C1 O1 Mn3 140.3(3) . . . . ? C2 C1 O1 Mn3 -40.5(5) . . . . ? O2 Mn1 O1 C1 162.4(16) . . . . ? O3 Mn1 O1 C1 -171.5(3) . . . . ? N1 Mn1 O1 C1 5.4(3) . . . . ? O4 Mn1 O1 C1 94.6(3) . . . . ? N2 Mn1 O1 C1 -74.4(3) . . . . ? Mn3 Mn1 O1 C1 168.6(4) . . . . ? O2 Mn1 O1 Mn3 -6.2(18) . . . . ? O3 Mn1 O1 Mn3 19.91(13) . . . . ? N1 Mn1 O1 Mn3 -163.24(13) . . . . ? O4 Mn1 O1 Mn3 -74.05(14) . . . . ? N2 Mn1 O1 Mn3 117.00(13) . . . . ? O5 Mn3 O1 C1 -92.7(3) . . . . ? O8 Mn3 O1 C1 -143(6) . . . . ? O3 Mn3 O1 C1 173.1(3) . . . . ? O10 Mn3 O1 C1 80.0(3) . . . . ? O6 Mn3 O1 C1 -7.0(3) . . . . ? Mn2 Mn3 O1 C1 11.5(4) . . . . ? Mn1 Mn3 O1 C1 -168.5(4) . . . . ? O5 Mn3 O1 Mn1 75.74(14) . . . . ? O8 Mn3 O1 Mn1 25(6) . . . . ? O3 Mn3 O1 Mn1 -18.43(12) . . . . ? O10 Mn3 O1 Mn1 -111.55(14) . . . . ? O6 Mn3 O1 Mn1 161.48(12) . . . . ? Mn2 Mn3 O1 Mn1 179.96(5) . . . . ? O2 C8 C9 C10 -179.4(5) . . . . ? C13 C8 C9 C10 2.0(8) . . . . ? C8 C9 C10 C11 -3.8(8) . . . . ? C9 C10 C11 C12 3.6(8) . . . . ? C10 C11 C12 C13 -1.7(8) . . . . ? C11 C12 C13 C8 -0.1(7) . . . . ? C11 C12 C13 C14 174.8(5) . . . . ? O2 C8 C13 C12 -178.6(4) . . . . ? C9 C8 C13 C12 0.0(7) . . . . ? O2 C8 C13 C14 6.3(7) . . . . ? C9 C8 C13 C14 -175.1(4) . . . . ? C12 C13 C14 N1 127.1(5) . . . . ? C8 C13 C14 N1 -57.9(6) . . . . ? C13 C8 O2 Mn1 29.5(7) . . . . ? C9 C8 O2 Mn1 -149.1(4) . . . . ? O3 Mn1 O2 C8 161.5(4) . . . . ? O1 Mn1 O2 C8 -172.6(15) . . . . ? N1 Mn1 O2 C8 -15.6(4) . . . . ? O4 Mn1 O2 C8 -104.7(4) . . . . ? N2 Mn1 O2 C8 64.2(4) . . . . ? Mn3 Mn1 O2 C8 -178.3(3) . . . . ? C6 C7 N1 C15 58.5(5) . . . . ? C6 C7 N1 C14 177.3(4) . . . . ? C6 C7 N1 Mn1 -67.0(4) . . . . ? C13 C14 N1 C15 -60.5(5) . . . . ? C13 C14 N1 C7 -179.8(4) . . . . ? C13 C14 N1 Mn1 63.5(5) . . . . ? O2 Mn1 N1 C15 94.9(3) . . . . ? O3 Mn1 N1 C15 -59.1(13) . . . . ? O1 Mn1 N1 C15 -87.0(3) . . . . ? O4 Mn1 N1 C15 -176.2(3) . . . . ? N2 Mn1 N1 C15 3.9(3) . . . . ? Mn3 Mn1 N1 C15 -103.2(3) . . . . ? O2 Mn1 N1 C7 -140.8(3) . . . . ? O3 Mn1 N1 C7 65.2(13) . . . . ? O1 Mn1 N1 C7 37.2(3) . . . . ? O4 Mn1 N1 C7 -52.0(3) . . . . ? N2 Mn1 N1 C7 128.1(3) . . . . ? Mn3 Mn1 N1 C7 21.1(3) . . . . ? O2 Mn1 N1 C14 -27.2(3) . . . . ? O3 Mn1 N1 C14 179(37) . . . . ? O1 Mn1 N1 C14 150.8(3) . . . . ? O4 Mn1 N1 C14 61.6(3) . . . . ? N2 Mn1 N1 C14 -118.3(3) . . . . ? Mn3 Mn1 N1 C14 134.7(2) . . . . ? C7 N1 C15 C16 -153.4(4) . . . . ? C14 N1 C15 C16 91.1(4) . . . . ? Mn1 N1 C15 C16 -29.9(4) . . . . ? N1 C15 C16 N2 53.1(5) . . . . ? C15 C16 N2 C17 77.7(5) . . . . ? C15 C16 N2 C18 -160.2(4) . . . . ? C15 C16 N2 Mn1 -44.4(4) . . . . ? O2 Mn1 N2 C16 -70.9(3) . . . . ? O3 Mn1 N2 C16 -163.8(3) . . . . ? O1 Mn1 N2 C16 113.2(3) . . . . ? N1 Mn1 N2 C16 22.2(3) . . . . ? O4 Mn1 N2 C16 21.6(9) . . . . ? Mn3 Mn1 N2 C16 154.8(2) . . . . ? O2 Mn1 N2 C17 168.0(4) . . . . ? O3 Mn1 N2 C17 75.1(4) . . . . ? O1 Mn1 N2 C17 -7.9(3) . . . . ? N1 Mn1 N2 C17 -98.9(4) . . . . ? O4 Mn1 N2 C17 -99.5(8) . . . . ? Mn3 Mn1 N2 C17 33.7(4) . . . . ? O2 Mn1 N2 C18 45.4(4) . . . . ? O3 Mn1 N2 C18 -47.4(4) . . . . ? O1 Mn1 N2 C18 -130.4(4) . . . . ? N1 Mn1 N2 C18 138.6(4) . . . . ? O4 Mn1 N2 C18 138.0(7) . . . . ? Mn3 Mn1 N2 C18 -88.8(4) . . . . ? O6 C19 C20 C21 175.4(4) . . . . ? C24 C19 C20 C21 -6.4(6) . . . . ? C19 C20 C21 C22 4.3(6) . . . . ? C20 C21 C22 C23 -0.7(6) . . . . ? C20 C21 C22 C43 -176.2(4) . . . . ? C21 C22 C23 C24 -0.7(6) . . . . ? C43 C22 C23 C24 175.1(4) . . . . ? O6 C19 C24 C23 -176.9(4) . . . . ? C20 C19 C24 C23 5.0(6) . . . . ? O6 C19 C24 C25 -2.0(6) . . . . ? C20 C19 C24 C25 179.9(4) . . . . ? C22 C23 C24 C19 -1.5(6) . . . . ? C22 C23 C24 C25 -176.5(4) . . . . ? C19 C24 C25 N3 51.6(6) . . . . ? C23 C24 C25 N3 -133.5(4) . . . . ? C20 C19 O6 Mn2 153.4(3) . . . . ? C24 C19 O6 Mn2 -24.8(6) . . . . ? C20 C19 O6 Mn3 -39.4(6) . . . . ? C24 C19 O6 Mn3 142.4(3) . . . . ? O7 Mn2 O6 C19 -158.6(19) . . . . ? O8 Mn2 O6 C19 -170.0(4) . . . . ? N3 Mn2 O6 C19 6.4(4) . . . . ? O9 Mn2 O6 C19 95.3(4) . . . . ? N4 Mn2 O6 C19 -75.1(4) . . . . ? Mn3 Mn2 O6 C19 170.4(4) . . . . ? O7 Mn2 O6 Mn3 31(2) . . . . ? O8 Mn2 O6 Mn3 19.61(13) . . . . ? N3 Mn2 O6 Mn3 -163.92(14) . . . . ? O9 Mn2 O6 Mn3 -75.11(13) . . . . ? N4 Mn2 O6 Mn3 114.50(17) . . . . ? O5 Mn3 O6 C19 77.1(4) . . . . ? O8 Mn3 O6 C19 171.7(4) . . . . ? O3 Mn3 O6 C19 165(39) . . . . ? O10 Mn3 O6 C19 -96.0(3) . . . . ? O1 Mn3 O6 C19 -7.4(4) . . . . ? Mn2 Mn3 O6 C19 -170.3(4) . . . . ? Mn1 Mn3 O6 C19 11.8(4) . . . . ? O5 Mn3 O6 Mn2 -112.59(14) . . . . ? O8 Mn3 O6 Mn2 -17.95(12) . . . . ? O3 Mn3 O6 Mn2 -25(15) . . . . ? O10 Mn3 O6 Mn2 74.30(14) . . . . ? O1 Mn3 O6 Mn2 162.87(11) . . . . ? Mn1 Mn3 O6 Mn2 -177.93(5) . . . . ? O7 C26 C27 C28 -178.5(6) . . . . ? C31 C26 C27 C28 0.6(9) . . . . ? C26 C27 C28 C29 -2.3(11) . . . . ? C27 C28 C29 C30 2.9(12) . . . . ? C28 C29 C30 C31 -1.7(11) . . . . ? O7 C26 C31 C30 179.6(5) . . . . ? C27 C26 C31 C30 0.5(8) . . . . ? O7 C26 C31 C32 1.3(7) . . . . ? C27 C26 C31 C32 -177.8(5) . . . . ? C29 C30 C31 C26 -0.1(9) . . . . ? C29 C30 C31 C32 178.3(6) . . . . ? C26 C31 C32 N3 -54.5(7) . . . . ? C30 C31 C32 N3 127.2(6) . . . . ? C31 C26 O7 Mn2 32.4(7) . . . . ? C27 C26 O7 Mn2 -148.5(4) . . . . ? O8 Mn2 O7 C26 162.2(5) . . . . ? O6 Mn2 O7 C26 150.8(18) . . . . ? N3 Mn2 O7 C26 -14.2(5) . . . . ? O9 Mn2 O7 C26 -103.2(5) . . . . ? N4 Mn2 O7 C26 67.3(5) . . . . ? Mn3 Mn2 O7 C26 179.9(4) . . . . ? C24 C25 N3 C32 179.3(4) . . . . ? C24 C25 N3 C33 57.8(5) . . . . ? C24 C25 N3 Mn2 -65.2(4) . . . . ? C31 C32 N3 C25 -178.9(4) . . . . ? C31 C32 N3 C33 -58.3(6) . . . . ? C31 C32 N3 Mn2 64.6(5) . . . . ? O7 Mn2 N3 C25 -145.7(3) . . . . ? O8 Mn2 N3 C25 71.6(16) . . . . ? O6 Mn2 N3 C25 35.4(3) . . . . ? O9 Mn2 N3 C25 -52.1(3) . . . . ? N4 Mn2 N3 C25 125.4(3) . . . . ? Mn3 Mn2 N3 C25 19.4(3) . . . . ? O7 Mn2 N3 C32 -31.6(3) . . . . ? O8 Mn2 N3 C32 -174.3(14) . . . . ? O6 Mn2 N3 C32 149.5(3) . . . . ? O9 Mn2 N3 C32 62.0(3) . . . . ? N4 Mn2 N3 C32 -120.5(3) . . . . ? Mn3 Mn2 N3 C32 133.5(3) . . . . ? O7 Mn2 N3 C33 91.7(3) . . . . ? O8 Mn2 N3 C33 -51.0(16) . . . . ? O6 Mn2 N3 C33 -87.2(3) . . . . ? O9 Mn2 N3 C33 -174.7(3) . . . . ? N4 Mn2 N3 C33 2.8(3) . . . . ? Mn3 Mn2 N3 C33 -103.2(3) . . . . ? C25 N3 C33 C34 -149.9(4) . . . . ? C32 N3 C33 C34 92.6(6) . . . . ? Mn2 N3 C33 C34 -28.2(5) . . . . ? N3 C33 C34 N4 51.8(6) . . . . ? C33 C34 N4 C35 79.3(6) . . . . ? C33 C34 N4 C36 -159.2(5) . . . . ? C33 C34 N4 Mn2 -43.9(5) . . . . ? O7 Mn2 N4 C35 167.7(5) . . . . ? O8 Mn2 N4 C35 75.6(5) . . . . ? O6 Mn2 N4 C35 -8.0(5) . . . . ? N3 Mn2 N4 C35 -99.6(5) . . . . ? O9 Mn2 N4 C35 -84.6(10) . . . . ? Mn3 Mn2 N4 C35 34.6(5) . . . . ? O7 Mn2 N4 C36 41.3(6) . . . . ? O8 Mn2 N4 C36 -50.8(6) . . . . ? O6 Mn2 N4 C36 -134.4(6) . . . . ? N3 Mn2 N4 C36 134.0(6) . . . . ? O9 Mn2 N4 C36 149.0(8) . . . . ? Mn3 Mn2 N4 C36 -91.8(6) . . . . ? O7 Mn2 N4 C34 -70.6(4) . . . . ? O8 Mn2 N4 C34 -162.6(4) . . . . ? O6 Mn2 N4 C34 113.8(4) . . . . ? N3 Mn2 N4 C34 22.2(4) . . . . ? O9 Mn2 N4 C34 37.2(10) . . . . ? Mn3 Mn2 N4 C34 156.4(3) . . . . ? C5 C4 C37 C42 -125.0(4) . . . . ? C3 C4 C37 C42 55.0(6) . . . . ? C5 C4 C37 C38 53.5(6) . . . . ? C3 C4 C37 C38 -126.5(4) . . . . ? C42 C37 C38 C39 -4.9(6) . . . . ? C4 C37 C38 C39 176.6(4) . . . . ? C37 C38 C39 C40 3.3(7) . . . . ? C38 C39 C40 C41 0.0(7) . . . . ? C39 C40 C41 C42 -1.4(7) . . . . ? C39 C40 C41 C49 177.2(4) . . . . ? C38 C37 C42 O11 -176.1(4) . . . . ? C4 C37 C42 O11 2.4(6) . . . . ? C38 C37 C42 C41 3.5(6) . . . . ? C4 C37 C42 C41 -177.9(4) . . . . ? C40 C41 C42 O11 179.2(4) . . . . ? C49 C41 C42 O11 0.6(7) . . . . ? C40 C41 C42 C37 -0.4(6) . . . . ? C49 C41 C42 C37 -179.0(4) . . . . ? C23 C22 C43 C44 49.6(6) . . . . ? C21 C22 C43 C44 -134.9(4) . . . . ? C23 C22 C43 C48 -125.6(4) . . . . ? C21 C22 C43 C48 49.9(6) . . . . ? C48 C43 C44 C45 -0.5(6) . . . . ? C22 C43 C44 C45 -176.0(4) . . . . ? C43 C44 C45 C46 1.1(7) . . . . ? C44 C45 C46 C47 -0.6(7) . . . . ? C45 C46 C47 C48 -0.4(7) . . . . ? C45 C46 C47 C49 178.9(4) . . . . ? C46 C47 C48 O11 178.7(4) . . . . ? C49 C47 C48 O11 -0.5(6) . . . . ? C46 C47 C48 C43 1.0(6) . . . . ? C49 C47 C48 C43 -178.2(4) . . . . ? C44 C43 C48 O11 -178.4(4) . . . . ? C22 C43 C48 O11 -3.1(6) . . . . ? C44 C43 C48 C47 -0.6(6) . . . . ? C22 C43 C48 C47 174.8(4) . . . . ? C40 C41 C49 C47 177.1(4) . . . . ? C42 C41 C49 C47 -4.4(6) . . . . ? C40 C41 C49 C51 58.3(6) . . . . ? C42 C41 C49 C51 -123.2(5) . . . . ? C40 C41 C49 C50 -61.2(5) . . . . ? C42 C41 C49 C50 117.3(5) . . . . ? C46 C47 C49 C41 -174.8(4) . . . . ? C48 C47 C49 C41 4.4(6) . . . . ? C46 C47 C49 C51 -55.9(5) . . . . ? C48 C47 C49 C51 123.3(4) . . . . ? C46 C47 C49 C50 64.2(5) . . . . ? C48 C47 C49 C50 -116.6(5) . . . . ? C47 C48 O11 C42 -3.8(6) . . . . ? C43 C48 O11 C42 174.1(4) . . . . ? C37 C42 O11 C48 -176.6(4) . . . . ? C41 C42 O11 C48 3.8(6) . . . . ? O2 Mn1 O3 C52 9.3(6) . . . . ? O1 Mn1 O3 C52 -168.5(6) . . . . ? N1 Mn1 O3 C52 163.4(12) . . . . ? O4 Mn1 O3 C52 -79.7(6) . . . . ? N2 Mn1 O3 C52 101.3(6) . . . . ? Mn3 Mn1 O3 C52 -147.6(6) . . . . ? O2 Mn1 O3 Mn3 156.88(16) . . . . ? O1 Mn1 O3 Mn3 -20.94(14) . . . . ? N1 Mn1 O3 Mn3 -49.1(13) . . . . ? O4 Mn1 O3 Mn3 67.81(15) . . . . ? N2 Mn1 O3 Mn3 -111.15(15) . . . . ? O5 Mn3 O3 C52 81.7(6) . . . . ? O8 Mn3 O3 C52 -12.9(6) . . . . ? O10 Mn3 O3 C52 -105.1(6) . . . . ? O1 Mn3 O3 C52 166.3(6) . . . . ? O6 Mn3 O3 C52 -6(15) . . . . ? Mn2 Mn3 O3 C52 -30.5(6) . . . . ? Mn1 Mn3 O3 C52 147.5(6) . . . . ? O5 Mn3 O3 Mn1 -65.74(16) . . . . ? O8 Mn3 O3 Mn1 -160.32(14) . . . . ? O10 Mn3 O3 Mn1 107.43(15) . . . . ? O1 Mn3 O3 Mn1 18.86(12) . . . . ? O6 Mn3 O3 Mn1 -153(15) . . . . ? Mn2 Mn3 O3 Mn1 -177.98(5) . . . . ? O7 Mn2 O8 C53 17.5(5) . . . . ? O6 Mn2 O8 C53 -163.3(5) . . . . ? N3 Mn2 O8 C53 160.2(14) . . . . ? O9 Mn2 O8 C53 -76.4(5) . . . . ? N4 Mn2 O8 C53 107.0(5) . . . . ? Mn3 Mn2 O8 C53 -142.5(5) . . . . ? O7 Mn2 O8 Mn3 159.98(16) . . . . ? O6 Mn2 O8 Mn3 -20.88(14) . . . . ? N3 Mn2 O8 Mn3 -57.3(16) . . . . ? O9 Mn2 O8 Mn3 66.11(14) . . . . ? N4 Mn2 O8 Mn3 -110.54(16) . . . . ? O5 Mn3 O8 C53 -111.4(4) . . . . ? O3 Mn3 O8 C53 -17.5(4) . . . . ? O10 Mn3 O8 C53 75.9(4) . . . . ? O1 Mn3 O8 C53 -61(6) . . . . ? O6 Mn3 O8 C53 162.6(4) . . . . ? Mn2 Mn3 O8 C53 143.7(5) . . . . ? Mn1 Mn3 O8 C53 -36.3(5) . . . . ? O5 Mn3 O8 Mn2 104.95(16) . . . . ? O3 Mn3 O8 Mn2 -161.21(14) . . . . ? O10 Mn3 O8 Mn2 -67.83(15) . . . . ? O1 Mn3 O8 Mn2 155(6) . . . . ? O6 Mn3 O8 Mn2 18.87(13) . . . . ? Mn1 Mn3 O8 Mn2 -179.99(5) . . . . ? O2 Mn1 O4 C54 -137.1(4) . . . . ? O3 Mn1 O4 C54 -44.5(4) . . . . ? O1 Mn1 O4 C54 38.3(4) . . . . ? N1 Mn1 O4 C54 129.5(4) . . . . ? N2 Mn1 O4 C54 130.1(7) . . . . ? Mn3 Mn1 O4 C54 -5.3(4) . . . . ? O8 Mn3 O5 C54 142.4(4) . . . . ? O3 Mn3 O5 C54 33.2(4) . . . . ? O10 Mn3 O5 C54 -94.5(10) . . . . ? O1 Mn3 O5 C54 -36.7(4) . . . . ? O6 Mn3 O5 C54 -147.4(4) . . . . ? Mn2 Mn3 O5 C54 177.5(4) . . . . ? Mn1 Mn3 O5 C54 -0.1(4) . . . . ? Mn3 O5 C54 O4 -4.2(8) . . . . ? Mn3 O5 C54 C55 176.2(4) . . . . ? Mn1 O4 C54 O5 7.4(8) . . . . ? Mn1 O4 C54 C55 -172.9(4) . . . . ? O7 Mn2 O9 C56 -132.4(4) . . . . ? O8 Mn2 O9 C56 -40.0(4) . . . . ? O6 Mn2 O9 C56 43.4(4) . . . . ? N3 Mn2 O9 C56 135.1(4) . . . . ? N4 Mn2 O9 C56 120.2(8) . . . . ? Mn3 Mn2 O9 C56 -1.2(3) . . . . ? O5 Mn3 O10 C56 -82.6(10) . . . . ? O8 Mn3 O10 C56 40.7(4) . . . . ? O3 Mn3 O10 C56 149.8(4) . . . . ? O1 Mn3 O10 C56 -140.1(4) . . . . ? O6 Mn3 O10 C56 -29.7(4) . . . . ? Mn2 Mn3 O10 C56 7.3(4) . . . . ? Mn1 Mn3 O10 C56 -175.1(4) . . . . ? Mn3 O10 C56 O9 -10.9(7) . . . . ? Mn3 O10 C56 C57 168.4(4) . . . . ? Mn2 O9 C56 O10 6.9(6) . . . . ? Mn2 O9 C56 C57 -172.4(4) . . . . ? 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 O12 H1MA O10 1.02(2) 1.960(3) 2.97(2) 169.1(11) . O12B H1MB O10 1.08(2) 1.960(3) 2.97(2) 155.0(10) . # start Validation Reply Form _vrf_PLAT051_Mn3-L-N2O2 ; PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by 6.40%. RESPONSE: PLATON/SQUEEZE was used to treat disordered molecules. These were removed from the model, but included in the formula. Additional PLATON/SQUEEZE details appear above in _platon_squeeze_details. ; # end Validation Reply Form