data_mga43 _audit_creation_date 2016-11-20 _audit_creation_method ; Olex2 1.2 (compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261) ; _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_id_orcid ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C39 H36 Cr2 Cu Mn N14 O4, 2(C2 H3 N)' _chemical_formula_sum 'C43 H42 Cr2 Cu Mn N16 O4' _chemical_formula_weight 1069.41 _chemical_melting_point ? 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' 'Cr' 'Cr' 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 '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' _space_group_crystal_system 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/n 1' _space_group_name_Hall '-P 2yn' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x+1/2, y+1/2, -z+1/2' 3 '-x, -y, -z' 4 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.700(2) _cell_length_b 17.661(2) _cell_length_c 25.835(4) _cell_angle_alpha 90.00 _cell_angle_beta 100.378(13) _cell_angle_gamma 90.00 _cell_volume 4802.4(13) _cell_formula_units_Z 4 _cell_measurement_reflns_used 1750 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 64.80 _cell_measurement_theta_min 2.86 _exptl_absorpt_coefficient_mu 1.193 _exptl_absorpt_correction_T_max 0.9428 _exptl_absorpt_correction_T_min 0.9428 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details 'sadabs' _exptl_crystal_colour 'clear dark green' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 1.479 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description cube _exptl_crystal_F_000 2184 _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.1437 _diffrn_reflns_av_unetI/netI 0.1271 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 53715 _diffrn_reflns_theta_full 25.03 _diffrn_reflns_theta_max 25.03 _diffrn_reflns_theta_min 1.97 _diffrn_ambient_temperature 200(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'STOE IPDS II' _diffrn_measurement_method 'omega scan' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _reflns_number_gt 4160 _reflns_number_total 8425 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement ? _computing_data_collection ? _computing_data_reduction ? _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 0.373 _refine_diff_density_min -0.793 _refine_diff_density_rms 0.078 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.904 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 565 _refine_ls_number_reflns 8425 _refine_ls_number_restraints 15 _refine_ls_R_factor_all 0.1017 _refine_ls_R_factor_gt 0.0455 _refine_ls_restrained_S_all 0.905 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0597 _refine_ls_wR_factor_ref 0.0657 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H,H) groups, All N(H,H,H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C42X-N1B 1.1 with sigma of 0.02 H43C_$4-H29 2.1 with sigma of 0.01 N1A-C42 \\sim N1B_$1-C42X_$1 with sigma of 0.01 N1AA-C40 \\sim N1A_$2-C42_$2 \\sim N1B_$3-C42X_$3 with sigma of 0.01 N1AA-C40 \\sim N1B_$3-C42X_$3 \\sim N1A_$2-C42_$2 with sigma of 0.01 C43X-C42X \\sim C43_$1-C42_$1 with sigma of 0.01 C39B-C38 \\sim C39A-C38 with sigma of 0.01 N14-C39B \\sim N14-C39A with sigma of 0.01 3. Restrained angles C43X-C42X-N1B fixed at 180 with sigma of 0.02 4. Uiso/Uaniso restraints and constraints Uanis(C39B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uiso(C42X) = Uiso(C43X) = Uiso(N1B) = Uiso(C43) = Uiso(C42) = Uiso(N1A) Uanis(C39B) = Uanis(C39A) 5. Others Sof(N1B)=Sof(C42X)=Sof(C43X)=Sof(H43A)=Sof(H43B)=Sof(H43C)=1-FVAR(1) Sof(N1A)=Sof(C42)=Sof(C43)=Sof(H43D)=Sof(H43E)=Sof(H43F)=FVAR(1) Sof(H14C)=Sof(H14D)=Sof(C39B)=Sof(H39A)=Sof(H39B)=1-FVAR(2) Sof(H14A)=Sof(H14B)=Sof(C39A)=Sof(H39C)=Sof(H39D)=FVAR(2) 6.a Riding coordinates: N12(H12A,H12B), N14(H14C,H14D), N14(H14A,H14B), C1(H1A,H1B,H1C), C19(H19A, H19B,H19C), C43(H43D,H43E,H43F), C43X(H43A,H43B,H43C), C41(H41A,H41B,H41C) 6.b Secondary CH2 refined with riding coordinates: C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C33(H33A,H33B), C39A(H39C,H39D), C39B(H39A,H39B) 6.c Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C5(H5), C8(H8), C12(H12), C14(H14), C15(H15), C16(H16), C31(H31), C30(H30), C29(H29), C28(H28), C34(H34), C35(H35), C36(H36), C37(H37) 6.d Fitted hexagon refined as free rotating group: C6(C7,C2,C3,C4,C5), C18(C13,C14,C15,C16,C17), C32(C31,C30,C29,C28,N11) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Cu1 Cu -0.86041(4) 0.73900(3) 0.31901(2) 0.03969(15) Uani 1 d . . . . Mn1 Mn -0.89977(5) 0.60029(4) 0.23045(3) 0.03350(17) Uani 1 d . . . . Cr1 Cr -1.08961(5) 0.38166(4) 0.09008(3) 0.03516(18) Uani 1 d . . . . Cr2 Cr -1.40277(5) 0.61538(4) 0.22167(3) 0.03606(19) Uani 1 d A . . . O1 O -0.8826(2) 0.62874(16) 0.31443(11) 0.0385(7) Uani 1 d . . . . O2 O -0.8639(2) 0.72206(16) 0.24540(12) 0.0393(8) Uani 1 d . . . . O3 O -0.9198(2) 0.48694(17) 0.28578(12) 0.0455(8) Uani 1 d . . . . O4 O -0.8849(3) 0.66697(19) 0.14995(12) 0.0519(9) Uani 1 d . . . . N1 N -0.8889(3) 0.7400(2) 0.39211(15) 0.0482(10) Uani 1 d . . . . N2 N -0.8491(3) 0.8496(2) 0.31123(18) 0.0449(10) Uani 1 d . . . . N3 N -0.9568(3) 0.5097(2) 0.16985(16) 0.0470(10) Uani 1 d . . . . N4 N -0.9024(3) 0.4191(2) 0.00899(18) 0.0616(12) Uani 1 d . . . . N5 N -1.2635(4) 0.3179(3) 0.16972(19) 0.0698(14) Uani 1 d . . . . N6 N -0.8990(3) 0.2496(3) 0.14301(17) 0.0614(12) Uani 1 d . . . . N7 N -1.1027(3) 0.6257(2) 0.22289(15) 0.0528(12) Uani 1 d A . . . N8 N -1.4201(3) 0.5350(2) 0.10987(18) 0.0581(12) Uani 1 d A . . . N9 N -1.4533(4) 0.7684(3) 0.15660(19) 0.0710(13) Uani 1 d A . . . N10 N -1.6954(3) 0.5846(2) 0.23120(15) 0.0443(10) Uani 1 d . . . . N12 N -1.2155(3) 0.4640(2) 0.05561(15) 0.0403(9) Uani 1 d . . . . H12A H -1.2608 0.4816 0.0802 0.048 Uiso 1 d . . R . H12B H -1.1701 0.5039 0.0456 0.048 Uiso 1 d . . R . N13 N -1.3574(3) 0.5213(2) 0.26820(17) 0.0433(10) Uani 1 d A . . . N14 N -1.3846(3) 0.6667(2) 0.29499(16) 0.0494(11) Uani 1 d . . D . H14C H -1.4547 0.6929 0.2947 0.059 Uiso 0.50(2) d A 2 R . H14D H -1.3105 0.6899 0.3003 0.059 Uiso 0.50(2) d A 2 R . H14A H -1.3342 0.7060 0.2944 0.059 Uiso 0.50(2) d A 1 R . H14B H -1.4620 0.6733 0.3012 0.059 Uiso 0.50(2) d A 1 R . C1 C -0.9478(4) 0.4086(3) 0.2699(2) 0.0601(15) Uani 1 d . . . . H1A H -1.0393 0.3995 0.2664 0.090 Uiso 1 d . . R . H1B H -0.9016 0.3743 0.2965 0.090 Uiso 1 d . . R . H1C H -0.9214 0.3994 0.2361 0.090 Uiso 1 d . . R . C6 C -0.9529(3) 0.60696(14) 0.39606(12) 0.0492(12) Uani 1 d . . . . C7 C -0.9273(2) 0.58197(16) 0.34803(11) 0.0362(11) Uani 1 d . . G . C2 C -0.9439(3) 0.50611(18) 0.33414(10) 0.0417(12) Uani 1 d . . G . C3 C -0.9861(3) 0.45525(14) 0.36828(14) 0.0620(15) Uani 1 d . . G . H3 H -0.9974 0.4034 0.3588 0.074 Uiso 1 calc . . R . C4 C -1.0117(3) 0.48025(18) 0.41631(12) 0.0795(18) Uani 1 d . . G . H4 H -1.0405 0.4455 0.4396 0.095 Uiso 1 calc . . R . C5 C -0.9951(3) 0.5561(2) 0.43020(10) 0.0702(16) Uani 1 d . . G . H5 H -1.0126 0.5732 0.4630 0.084 Uiso 1 calc . . R . C8 C -0.9316(4) 0.6830(3) 0.4144(2) 0.0586(14) Uani 1 d . . . . H8 H -0.9521 0.6929 0.4481 0.070 Uiso 1 calc . . R . C9 C -0.8604(5) 0.8082(3) 0.4257(2) 0.0649(15) Uani 1 d . . . . H9A H -0.9002 0.8027 0.4572 0.078 Uiso 1 calc . . R . H9B H -0.7674 0.8120 0.4377 0.078 Uiso 1 calc . . R . C10 C -0.9068(4) 0.8789(3) 0.3979(2) 0.0672(16) Uani 1 d . . . . H10A H -0.9031 0.9203 0.4239 0.081 Uiso 1 calc . . R . H10B H -0.9969 0.8720 0.3811 0.081 Uiso 1 calc . . R . C11 C -0.8318(4) 0.9020(3) 0.3562(2) 0.0561(14) Uani 1 d . . . . H11A H -0.8585 0.9534 0.3435 0.067 Uiso 1 calc . . R . H11B H -0.7405 0.9042 0.3721 0.067 Uiso 1 calc . . R . C12 C -0.8523(3) 0.8826(3) 0.2662(2) 0.0512(13) Uani 1 d . . . . H12 H -0.8463 0.9363 0.2675 0.061 Uiso 1 calc . . R . C18 C -0.8692(2) 0.77230(18) 0.20624(12) 0.0390(12) Uani 1 d . . . . C13 C -0.8637(2) 0.8500(2) 0.21508(12) 0.0479(13) Uani 1 d . . G . C14 C -0.8689(3) 0.89965(15) 0.17302(17) 0.0712(16) Uani 1 d . . G . H14 H -0.8651 0.9527 0.1791 0.085 Uiso 1 calc . . R . C15 C -0.8795(3) 0.8717(2) 0.12212(14) 0.0813(19) Uani 1 d . . G . H15 H -0.8831 0.9056 0.0934 0.098 Uiso 1 calc . . R . C16 C -0.8850(3) 0.7940(2) 0.11328(11) 0.0711(17) Uani 1 d . . G . H16 H -0.8923 0.7749 0.0785 0.085 Uiso 1 calc . . R . C17 C -0.8798(2) 0.74432(16) 0.15534(15) 0.0468(12) Uani 1 d . . G . C19 C -0.8370(5) 0.6351(3) 0.1065(2) 0.0792(18) Uani 1 d . . . . H19A H -0.7537 0.6573 0.1049 0.119 Uiso 1 d . . R . H19B H -0.8959 0.6462 0.0737 0.119 Uiso 1 d . . R . H19C H -0.8283 0.5802 0.1110 0.119 Uiso 1 d . . R . C20 C -1.0019(4) 0.4622(3) 0.14144(19) 0.0407(12) Uani 1 d . . . . C21 C -0.9689(4) 0.4055(3) 0.03769(19) 0.0403(11) Uani 1 d . . . . C22 C -1.2042(4) 0.3473(3) 0.14309(19) 0.0432(12) Uani 1 d . . . . C23 C -0.9667(4) 0.2965(3) 0.12297(19) 0.0437(12) Uani 1 d . . . . C24 C -1.2088(4) 0.6267(3) 0.22282(18) 0.0425(12) Uani 1 d . . . . C25 C -1.4176(4) 0.5609(3) 0.1500(2) 0.0389(12) Uani 1 d . . . . C26 C -1.4396(4) 0.7144(3) 0.1819(2) 0.0492(13) Uani 1 d . . . . C27 C -1.5937(4) 0.5975(3) 0.22531(18) 0.0389(11) Uani 1 d . . . . C32 C -1.3053(3) 0.35459(13) 0.00436(11) 0.0400(11) Uani 1 d . . . . C31 C -1.3953(2) 0.3150(2) -0.03096(10) 0.0558(14) Uani 1 d . . G . H31 H -1.4627 0.3414 -0.0525 0.067 Uiso 1 calc . . R . C30 C -1.3867(2) 0.2367(2) -0.03483(11) 0.0623(15) Uani 1 d . . G . H30 H -1.4482 0.2097 -0.0590 0.075 Uiso 1 calc . . R . C29 C -1.2880(3) 0.19807(13) -0.00337(13) 0.0607(15) Uani 1 d . . G . H29 H -1.2821 0.1446 -0.0060 0.073 Uiso 1 calc . . DR . C28 C -1.1980(2) 0.23764(15) 0.03194(11) 0.0519(13) Uani 1 d . . G . H28 H -1.1306 0.2112 0.0534 0.062 Uiso 1 calc . . R . N11 N -1.2067(2) 0.31590(15) 0.03581(9) 0.0396(9) Uani 1 d . . G . C33 C -1.3030(5) 0.4371(3) 0.0104(2) 0.0683(16) Uani 1 d . . . . H33A H -1.2803 0.4601 -0.0216 0.082 Uiso 1 calc . . R . H33B H -1.3895 0.4547 0.0130 0.082 Uiso 1 calc . . R . C34 C -1.3440(4) 0.4507(3) 0.2516(2) 0.0537(14) Uani 1 d . . . . H34 H -1.3555 0.4420 0.2147 0.064 Uiso 1 calc . . R . C35 C -1.3150(4) 0.3904(4) 0.2844(3) 0.0734(17) Uani 1 d . . . . H35 H -1.3043 0.3412 0.2711 0.088 Uiso 1 calc . . R . C36 C -1.3020(5) 0.4033(4) 0.3370(3) 0.090(2) Uani 1 d . . . . H36 H -1.2837 0.3626 0.3611 0.107 Uiso 1 calc . . R . C37 C -1.3151(5) 0.4746(4) 0.3549(3) 0.0848(19) Uani 1 d A . . . H37 H -1.3060 0.4840 0.3916 0.102 Uiso 1 calc . . R . C38 C -1.3417(4) 0.5331(3) 0.3196(2) 0.0546(14) Uani 1 d . . D . C39A C -1.3193(19) 0.6154(5) 0.3358(5) 0.072(3) Uani 0.50(2) d A 1 D . H39C H -1.3508 0.6244 0.3691 0.086 Uiso 0.50(2) calc A 1 R . H39D H -1.2270 0.6261 0.3422 0.086 Uiso 0.50(2) calc A 1 R . C39B C -1.378(2) 0.6106(6) 0.3374(4) 0.072(3) Uani 0.50(2) d A 2 D U H39A H -1.4611 0.6075 0.3488 0.086 Uiso 0.50(2) calc A 2 R . H39B H -1.3139 0.6271 0.3680 0.086 Uiso 0.50(2) calc A 2 R . N1A N -0.4134(8) 0.5607(5) 0.4646(4) 0.1089(19) Uiso 0.714(5) d B 1 D . C42 C -0.5163(10) 0.5727(6) 0.4517(4) 0.1089(19) Uiso 0.714(5) d B 1 D . C43 C -0.6385(9) 0.5817(6) 0.4308(5) 0.1089(19) Uiso 0.714(5) d B 1 D . H43D H -0.6513 0.5811 0.3930 0.163 Uiso 0.714(5) d B 1 R . H43E H -0.6943 0.5456 0.4426 0.163 Uiso 0.714(5) d B 1 R . H43F H -0.6566 0.6314 0.4426 0.163 Uiso 0.714(5) d B 1 R . N1B N -0.633(2) 0.5946(13) 0.4582(9) 0.1089(19) Uiso 0.286(5) d B 2 D . C42X C -0.664(2) 0.5402(15) 0.4738(10) 0.1089(19) Uiso 0.286(5) d B 2 D . C43X C -0.6604(17) 0.4928(10) 0.5125(9) 0.1089(19) Uiso 0.286(5) d B 2 D . H43A H -0.7430 0.4962 0.5211 0.163 Uiso 0.286(5) d B 2 R . H43B H -0.5937 0.5015 0.5435 0.163 Uiso 0.286(5) d B 2 R . H43C H -0.6467 0.4407 0.4990 0.163 Uiso 0.286(5) d B 2 DR . N1AA N -1.2662(8) 0.8110(6) 0.0375(3) 0.175(4) Uani 1 d . . D . C40 C -1.2379(8) 0.7570(5) 0.0598(3) 0.107(3) Uani 1 d . . D . C41 C -1.2103(5) 0.6917(4) 0.0866(3) 0.096(2) Uani 1 d . . . . H41A H -1.1676 0.6570 0.0659 0.144 Uiso 1 d . . R . H41B H -1.2884 0.6682 0.0937 0.144 Uiso 1 d . . R . H41C H -1.1538 0.7029 0.1200 0.144 Uiso 1 d . . R . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0421(3) 0.0357(3) 0.0428(4) -0.0035(3) 0.0118(2) -0.0007(3) Mn1 0.0214(3) 0.0406(4) 0.0399(4) -0.0073(4) 0.0093(3) -0.0021(3) Cr1 0.0358(4) 0.0365(4) 0.0336(4) -0.0014(4) 0.0074(3) -0.0002(3) Cr2 0.0225(3) 0.0426(5) 0.0442(5) -0.0026(4) 0.0091(3) 0.0010(3) O1 0.0417(16) 0.0417(19) 0.0336(19) -0.0030(16) 0.0112(13) -0.0033(14) O2 0.0375(15) 0.0347(19) 0.046(2) 0.0024(16) 0.0069(14) -0.0001(13) O3 0.0525(17) 0.039(2) 0.046(2) -0.0066(17) 0.0125(15) -0.0077(14) O4 0.0595(19) 0.062(2) 0.039(2) -0.0019(18) 0.0215(16) -0.0046(16) N1 0.058(2) 0.040(3) 0.049(3) -0.011(2) 0.0174(19) -0.008(2) N2 0.035(2) 0.044(3) 0.056(3) -0.006(2) 0.0095(19) 0.0027(17) N3 0.045(2) 0.050(3) 0.048(3) -0.008(2) 0.0118(19) -0.0060(19) N4 0.059(2) 0.068(3) 0.060(3) 0.018(3) 0.018(2) 0.012(2) N5 0.064(3) 0.081(4) 0.072(4) 0.018(3) 0.032(2) 0.008(2) N6 0.057(2) 0.055(3) 0.073(3) 0.010(3) 0.012(2) 0.009(2) N7 0.0223(19) 0.079(3) 0.058(3) -0.011(3) 0.0094(18) -0.0002(19) N8 0.055(2) 0.065(3) 0.057(3) -0.012(3) 0.019(2) -0.005(2) N9 0.094(3) 0.051(3) 0.067(4) -0.001(3) 0.009(3) 0.007(3) N10 0.0273(18) 0.055(3) 0.053(3) -0.008(2) 0.0154(18) 0.0000(18) N12 0.0364(19) 0.040(2) 0.046(3) -0.004(2) 0.0136(18) -0.0022(17) N13 0.0297(19) 0.057(3) 0.045(3) 0.002(2) 0.0121(18) 0.0076(19) N14 0.039(2) 0.058(3) 0.051(3) -0.010(2) 0.0079(19) -0.0028(18) C1 0.069(3) 0.042(3) 0.073(4) -0.012(3) 0.022(3) -0.007(3) C6 0.061(3) 0.047(3) 0.041(3) -0.006(3) 0.013(2) -0.009(3) C7 0.034(2) 0.040(3) 0.035(3) 0.001(2) 0.007(2) -0.002(2) C2 0.042(3) 0.046(3) 0.038(3) 0.000(3) 0.010(2) -0.004(2) C3 0.088(4) 0.044(3) 0.056(4) 0.003(3) 0.019(3) -0.021(3) C4 0.117(4) 0.074(5) 0.057(4) 0.006(4) 0.040(3) -0.032(4) C5 0.117(4) 0.051(4) 0.049(4) -0.005(3) 0.034(3) -0.023(3) C8 0.068(3) 0.061(4) 0.055(4) -0.011(3) 0.031(3) -0.011(3) C9 0.080(4) 0.060(4) 0.057(4) -0.013(3) 0.021(3) -0.002(3) C10 0.058(3) 0.063(4) 0.079(5) -0.028(4) 0.009(3) 0.002(3) C11 0.053(3) 0.047(3) 0.067(4) -0.010(3) 0.007(3) -0.003(2) C12 0.037(2) 0.037(3) 0.078(4) 0.006(3) 0.009(3) 0.001(2) C18 0.028(2) 0.038(3) 0.050(3) 0.012(3) 0.006(2) -0.002(2) C13 0.046(3) 0.048(3) 0.049(4) 0.019(3) 0.006(2) 0.002(2) C14 0.084(4) 0.050(4) 0.081(5) 0.009(4) 0.021(3) 0.002(3) C15 0.102(4) 0.074(5) 0.070(5) 0.030(4) 0.020(3) -0.001(4) C16 0.085(4) 0.078(5) 0.055(4) 0.014(4) 0.023(3) -0.006(3) C17 0.045(3) 0.049(4) 0.050(4) 0.004(3) 0.015(2) 0.000(2) C19 0.115(4) 0.077(5) 0.060(4) -0.013(4) 0.053(3) -0.005(3) C20 0.037(2) 0.045(3) 0.042(3) -0.005(3) 0.011(2) 0.000(2) C21 0.040(2) 0.043(3) 0.038(3) 0.002(3) 0.009(2) 0.006(2) C22 0.047(3) 0.046(3) 0.035(3) -0.001(3) 0.004(2) 0.007(2) C23 0.037(3) 0.050(3) 0.048(3) -0.001(3) 0.016(2) -0.010(2) C24 0.033(2) 0.057(3) 0.039(3) -0.003(3) 0.010(2) 0.001(2) C25 0.030(2) 0.035(3) 0.051(4) 0.002(3) 0.008(2) 0.0011(19) C26 0.039(3) 0.051(4) 0.056(4) -0.004(3) 0.006(2) 0.001(2) C27 0.031(2) 0.043(3) 0.043(3) -0.005(2) 0.008(2) 0.004(2) C32 0.041(3) 0.051(3) 0.029(3) 0.002(2) 0.009(2) 0.000(2) C31 0.043(3) 0.074(4) 0.048(4) -0.006(3) 0.002(2) -0.009(3) C30 0.055(3) 0.084(5) 0.044(3) -0.009(3) -0.001(2) -0.024(3) C29 0.071(3) 0.051(3) 0.059(4) -0.018(3) 0.011(3) -0.024(3) C28 0.057(3) 0.052(3) 0.046(3) -0.002(3) 0.008(2) 0.000(3) N11 0.041(2) 0.042(2) 0.038(3) 0.002(2) 0.0128(18) -0.0023(17) C33 0.081(4) 0.061(4) 0.057(4) 0.004(3) -0.003(3) 0.019(3) C34 0.045(3) 0.059(4) 0.059(4) 0.004(3) 0.014(3) 0.009(3) C35 0.076(4) 0.058(4) 0.089(5) 0.013(4) 0.021(3) 0.026(3) C36 0.091(4) 0.093(6) 0.087(6) 0.043(5) 0.021(4) 0.029(4) C37 0.099(4) 0.098(6) 0.059(5) 0.013(4) 0.020(3) 0.031(4) C38 0.059(3) 0.058(4) 0.048(4) 0.005(3) 0.014(3) 0.017(3) C39A 0.067(8) 0.100(5) 0.049(4) -0.004(4) 0.010(5) 0.004(5) C39B 0.067(8) 0.100(5) 0.049(4) -0.004(4) 0.010(5) 0.004(5) N1AA 0.220(8) 0.182(10) 0.105(7) 0.010(6) -0.022(6) -0.027(7) C40 0.150(7) 0.099(8) 0.061(6) 0.005(5) -0.014(5) -0.018(6) C41 0.085(4) 0.102(6) 0.108(6) 0.010(5) 0.038(4) 0.006(4) _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 Cu1 O1 1.963(3) . ? Cu1 O2 1.919(3) . ? Cu1 N1 1.967(4) . ? Cu1 N2 1.969(4) . ? Mn1 O1 2.202(3) . ? Mn1 O2 2.206(3) . ? Mn1 O3 2.492(3) . ? Mn1 O4 2.420(3) . ? Mn1 N3 2.245(4) . ? Mn1 N7 2.191(3) . ? Mn1 N10 2.201(3) 1_655 ? Cr1 N12 2.071(3) . ? Cr1 C20 2.053(5) . ? Cr1 C21 2.076(5) . ? Cr1 C22 2.087(5) . ? Cr1 C23 2.076(5) . ? Cr1 N11 2.062(2) . ? Cr2 N13 2.057(4) . ? Cr2 N14 2.077(4) . ? Cr2 C24 2.080(4) . ? Cr2 C25 2.067(5) . ? Cr2 C26 2.030(6) . ? Cr2 C27 2.086(4) . ? O1 C7 1.347(3) . ? O2 C18 1.339(4) . ? O3 C1 1.459(5) . ? O3 C2 1.363(4) . ? O4 C17 1.373(4) . ? O4 C19 1.432(5) . ? N1 C8 1.284(6) . ? N1 C9 1.484(6) . ? N2 C11 1.471(6) . ? N2 C12 1.296(6) . ? N3 C20 1.161(5) . ? N4 C21 1.142(5) . ? N5 C22 1.141(5) . ? N6 C23 1.159(5) . ? N7 C24 1.135(4) . ? N8 C25 1.129(5) . ? N9 C26 1.151(6) . ? N10 Mn1 2.201(3) 1_455 ? N10 C27 1.148(4) . ? N12 H12A 0.9201 . ? N12 H12B 0.9200 . ? N12 C33 1.439(5) . ? N13 C34 1.335(6) . ? N13 C38 1.324(6) . ? N14 H14C 0.8800 . ? N14 H14D 0.8801 . ? N14 H14A 0.8801 . ? N14 H14B 0.8800 . ? N14 C39A 1.469(9) . ? N14 C39B 1.470(9) . ? C1 H1A 0.9800 . ? C1 H1B 0.9802 . ? C1 H1C 0.9799 . ? C6 C7 1.3900 . ? C6 C5 1.3900 . ? C6 C8 1.429(6) . ? C7 C2 1.3900 . ? C2 C3 1.3900 . ? C3 H3 0.9500 . ? C3 C4 1.3900 . ? C4 H4 0.9500 . ? C4 C5 1.3900 . ? C5 H5 0.9500 . ? C8 H8 0.9500 . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 C10 1.480(7) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C10 C11 1.510(7) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12 0.9500 . ? C12 C13 1.427(6) . ? C18 C13 1.3900 . ? C18 C17 1.3900 . ? C13 C14 1.3900 . ? C14 H14 0.9500 . ? C14 C15 1.3900 . ? C15 H15 0.9500 . ? C15 C16 1.3900 . ? C16 H16 0.9500 . ? C16 C17 1.3900 . ? C19 H19A 0.9801 . ? C19 H19B 0.9798 . ? C19 H19C 0.9800 . ? C32 C31 1.3900 . ? C32 N11 1.3900 . ? C32 C33 1.466(6) . ? C31 H31 0.9500 . ? C31 C30 1.3900 . ? C30 H30 0.9500 . ? C30 C29 1.3900 . ? C29 H29 0.9500 . ? C29 C28 1.3900 . ? C28 H28 0.9500 . ? C28 N11 1.3900 . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34 0.9500 . ? C34 C35 1.362(7) . ? C35 H35 0.9500 . ? C35 C36 1.359(8) . ? C36 H36 0.9500 . ? C36 C37 1.358(9) . ? C37 H37 0.9500 . ? C37 C38 1.372(7) . ? C38 C39A 1.520(10) . ? C38 C39B 1.517(10) . ? C39A H39C 0.9900 . ? C39A H39D 0.9900 . ? C39B H39A 0.9900 . ? C39B H39B 0.9900 . ? N1A C42 1.111(8) . ? C42 C43 1.332(12) . ? C43 H43D 0.9602 . ? C43 H43E 0.9598 . ? C43 H43F 0.9602 . ? N1B H43E 1.1186 . ? N1B H43F 0.7839 . ? N1B C42X 1.115(9) . ? C42X H43E 0.8187 . ? C42X C43X 1.300(14) . ? C43X H43A 0.9517 . ? C43X H43B 0.9843 . ? C43X H43C 1.0031 . ? N1AA C40 1.126(8) . ? C40 C41 1.350(9) . ? C41 H41A 0.9800 . ? C41 H41B 0.9799 . ? C41 H41C 0.9799 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Cu1 N1 91.63(15) . . ? O1 Cu1 N2 170.67(15) . . ? O2 Cu1 O1 78.75(12) . . ? O2 Cu1 N1 167.00(13) . . ? O2 Cu1 N2 92.53(15) . . ? N1 Cu1 N2 96.47(18) . . ? O1 Mn1 O2 67.92(11) . . ? O1 Mn1 O3 67.58(10) . . ? O1 Mn1 O4 136.80(11) . . ? O1 Mn1 N3 144.46(13) . . ? O2 Mn1 O3 135.48(11) . . ? O2 Mn1 O4 68.90(11) . . ? O2 Mn1 N3 146.47(13) . . ? O4 Mn1 O3 155.48(11) . . ? N3 Mn1 O3 77.69(12) . . ? N3 Mn1 O4 78.40(13) . . ? N7 Mn1 O1 86.94(12) . . ? N7 Mn1 O2 87.38(12) . . ? N7 Mn1 O3 91.68(12) . . ? N7 Mn1 O4 92.35(13) . . ? N7 Mn1 N3 86.75(13) . . ? N7 Mn1 N10 173.52(15) . 1_655 ? N10 Mn1 O1 96.52(12) 1_655 . ? N10 Mn1 O2 88.85(12) 1_655 . ? N10 Mn1 O3 94.71(12) 1_655 . ? N10 Mn1 O4 81.37(12) 1_655 . ? N10 Mn1 N3 93.51(13) 1_655 . ? N12 Cr1 C21 90.58(15) . . ? N12 Cr1 C22 94.19(15) . . ? N12 Cr1 C23 178.09(17) . . ? C20 Cr1 N12 88.72(16) . . ? C20 Cr1 C21 90.87(17) . . ? C20 Cr1 C22 91.81(18) . . ? C20 Cr1 C23 93.18(17) . . ? C20 Cr1 N11 168.70(14) . . ? C21 Cr1 C22 174.58(18) . . ? C21 Cr1 C23 89.50(17) . . ? C23 Cr1 C22 85.65(17) . . ? N11 Cr1 N12 80.47(13) . . ? N11 Cr1 C21 92.53(14) . . ? N11 Cr1 C22 85.73(14) . . ? N11 Cr1 C23 97.62(15) . . ? N13 Cr2 N14 81.17(17) . . ? N13 Cr2 C24 86.53(16) . . ? N13 Cr2 C25 96.84(18) . . ? N13 Cr2 C27 88.93(15) . . ? N14 Cr2 C24 90.90(15) . . ? N14 Cr2 C27 87.51(15) . . ? C24 Cr2 C27 175.37(18) . . ? C25 Cr2 N14 177.93(17) . . ? C25 Cr2 C24 88.45(16) . . ? C25 Cr2 C27 92.99(16) . . ? C26 Cr2 N13 174.39(19) . . ? C26 Cr2 N14 93.61(18) . . ? C26 Cr2 C24 91.52(18) . . ? C26 Cr2 C25 88.37(19) . . ? C26 Cr2 C27 92.92(17) . . ? Cu1 O1 Mn1 105.87(13) . . ? C7 O1 Cu1 128.5(2) . . ? C7 O1 Mn1 121.2(2) . . ? Cu1 O2 Mn1 107.29(14) . . ? C18 O2 Cu1 129.5(2) . . ? C18 O2 Mn1 122.1(2) . . ? C1 O3 Mn1 129.5(3) . . ? C2 O3 Mn1 112.1(2) . . ? C2 O3 C1 115.5(3) . . ? C17 O4 Mn1 113.9(2) . . ? C17 O4 C19 117.2(3) . . ? C19 O4 Mn1 124.9(3) . . ? C8 N1 Cu1 123.7(4) . . ? C8 N1 C9 115.2(4) . . ? C9 N1 Cu1 121.1(3) . . ? C11 N2 Cu1 123.0(3) . . ? C12 N2 Cu1 123.1(4) . . ? C12 N2 C11 113.8(4) . . ? C20 N3 Mn1 170.3(3) . . ? C24 N7 Mn1 168.0(4) . . ? C27 N10 Mn1 159.7(4) . 1_455 ? Cr1 N12 H12A 108.9 . . ? Cr1 N12 H12B 108.9 . . ? H12A N12 H12B 107.7 . . ? C33 N12 Cr1 113.3(3) . . ? C33 N12 H12A 108.9 . . ? C33 N12 H12B 108.9 . . ? C34 N13 Cr2 126.5(4) . . ? C38 N13 Cr2 115.7(4) . . ? C38 N13 C34 117.9(5) . . ? Cr2 N14 H14C 106.4 . . ? Cr2 N14 H14D 106.2 . . ? Cr2 N14 H14A 106.6 . . ? Cr2 N14 H14B 106.7 . . ? H14C N14 H14D 120.0 . . ? H14C N14 H14A 96.4 . . ? H14C N14 H14B 26.2 . . ? H14D N14 H14A 25.8 . . ? H14D N14 H14B 139.6 . . ? H14A N14 H14B 120.0 . . ? C39A N14 Cr2 109.9(6) . . ? C39A N14 H14C 128.6 . . ? C39A N14 H14D 82.9 . . ? C39A N14 H14A 106.5 . . ? C39A N14 H14B 106.9 . . ? C39A N14 C39B 25.1(7) . . ? C39B N14 Cr2 111.7(5) . . ? C39B N14 H14C 106.7 . . ? C39B N14 H14D 105.9 . . ? C39B N14 H14A 126.5 . . ? C39B N14 H14B 82.8 . . ? O3 C1 H1A 109.4 . . ? O3 C1 H1B 109.7 . . ? O3 C1 H1C 109.3 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C7 C6 C5 120.0 . . ? C7 C6 C8 123.4(3) . . ? C5 C6 C8 116.5(3) . . ? O1 C7 C6 122.0(2) . . ? O1 C7 C2 117.9(2) . . ? C6 C7 C2 120.0 . . ? O3 C2 C7 116.1(2) . . ? O3 C2 C3 123.9(2) . . ? C7 C2 C3 120.0 . . ? C2 C3 H3 120.0 . . ? C4 C3 C2 120.0 . . ? C4 C3 H3 120.0 . . ? C3 C4 H4 120.0 . . ? C3 C4 C5 120.0 . . ? C5 C4 H4 120.0 . . ? C6 C5 H5 120.0 . . ? C4 C5 C6 120.0 . . ? C4 C5 H5 120.0 . . ? N1 C8 C6 129.4(5) . . ? N1 C8 H8 115.3 . . ? C6 C8 H8 115.3 . . ? N1 C9 H9A 109.1 . . ? N1 C9 H9B 109.1 . . ? H9A C9 H9B 107.8 . . ? C10 C9 N1 112.7(4) . . ? C10 C9 H9A 109.1 . . ? C10 C9 H9B 109.1 . . ? C9 C10 H10A 108.9 . . ? C9 C10 H10B 108.9 . . ? C9 C10 C11 113.5(4) . . ? H10A C10 H10B 107.7 . . ? C11 C10 H10A 108.9 . . ? C11 C10 H10B 108.9 . . ? N2 C11 C10 112.7(4) . . ? N2 C11 H11A 109.1 . . ? N2 C11 H11B 109.1 . . ? C10 C11 H11A 109.1 . . ? C10 C11 H11B 109.1 . . ? H11A C11 H11B 107.8 . . ? N2 C12 H12 115.4 . . ? N2 C12 C13 129.2(5) . . ? C13 C12 H12 115.4 . . ? O2 C18 C13 122.3(3) . . ? O2 C18 C17 117.7(3) . . ? C13 C18 C17 120.0 . . ? C18 C13 C12 123.0(3) . . ? C14 C13 C12 117.0(3) . . ? C14 C13 C18 120.0 . . ? C13 C14 H14 120.0 . . ? C13 C14 C15 120.0 . . ? C15 C14 H14 120.0 . . ? C14 C15 H15 120.0 . . ? C16 C15 C14 120.0 . . ? C16 C15 H15 120.0 . . ? C15 C16 H16 120.0 . . ? C17 C16 C15 120.0 . . ? C17 C16 H16 120.0 . . ? O4 C17 C18 116.4(3) . . ? O4 C17 C16 123.6(3) . . ? C16 C17 C18 120.0 . . ? O4 C19 H19A 109.4 . . ? O4 C19 H19B 109.5 . . ? O4 C19 H19C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N3 C20 Cr1 177.1(4) . . ? N4 C21 Cr1 179.5(5) . . ? N5 C22 Cr1 169.8(4) . . ? N6 C23 Cr1 177.6(4) . . ? N7 C24 Cr2 173.5(4) . . ? N8 C25 Cr2 175.0(4) . . ? N9 C26 Cr2 174.0(5) . . ? N10 C27 Cr2 174.3(4) . . ? C31 C32 N11 120.0 . . ? C31 C32 C33 124.5(3) . . ? N11 C32 C33 115.5(3) . . ? C32 C31 H31 120.0 . . ? C30 C31 C32 120.0 . . ? C30 C31 H31 120.0 . . ? C31 C30 H30 120.0 . . ? C31 C30 C29 120.0 . . ? C29 C30 H30 120.0 . . ? C30 C29 H29 120.0 . . ? C30 C29 C28 120.0 . . ? C28 C29 H29 120.0 . . ? C29 C28 H28 120.0 . . ? N11 C28 C29 120.0 . . ? N11 C28 H28 120.0 . . ? C32 N11 Cr1 115.15(16) . . ? C28 N11 Cr1 124.67(16) . . ? C28 N11 C32 120.0 . . ? N12 C33 C32 114.2(4) . . ? N12 C33 H33A 108.7 . . ? N12 C33 H33B 108.7 . . ? C32 C33 H33A 108.7 . . ? C32 C33 H33B 108.7 . . ? H33A C33 H33B 107.6 . . ? N13 C34 H34 118.1 . . ? N13 C34 C35 123.7(6) . . ? C35 C34 H34 118.1 . . ? C34 C35 H35 121.2 . . ? C36 C35 C34 117.5(6) . . ? C36 C35 H35 121.2 . . ? C35 C36 H36 120.1 . . ? C37 C36 C35 119.9(6) . . ? C37 C36 H36 120.1 . . ? C36 C37 H37 120.2 . . ? C36 C37 C38 119.5(6) . . ? C38 C37 H37 120.2 . . ? N13 C38 C37 121.5(6) . . ? N13 C38 C39A 114.3(7) . . ? N13 C38 C39B 116.9(6) . . ? C37 C38 C39A 122.1(7) . . ? C37 C38 C39B 120.7(6) . . ? C39B C38 C39A 24.3(7) . . ? N14 C39A C38 111.2(7) . . ? N14 C39A H39C 109.4 . . ? N14 C39A H39D 109.4 . . ? C38 C39A H39C 109.4 . . ? C38 C39A H39D 109.4 . . ? H39C C39A H39D 108.0 . . ? N14 C39B C38 111.3(7) . . ? N14 C39B H39A 109.4 . . ? N14 C39B H39B 109.4 . . ? C38 C39B H39A 109.4 . . ? C38 C39B H39B 109.4 . . ? H39A C39B H39B 108.0 . . ? N1A C42 C43 172.6(12) . . ? C42 C43 H43D 111.1 . . ? C42 C43 H43E 114.4 . . ? C42 C43 H43F 102.7 . . ? H43D C43 H43E 109.5 . . ? H43D C43 H43F 109.4 . . ? H43E C43 H43F 109.5 . . ? H43E N1B H43F 109.7 . . ? C42X N1B H43E 43.0 . . ? C42X N1B H43F 144.1 . . ? N1B C42X H43E 68.7 . . ? N1B C42X C43X 150(3) . . ? C43X C42X H43E 141.6 . . ? C42X C43X H43A 104.0 . . ? C42X C43X H43B 116.2 . . ? C42X C43X H43C 107.9 . . ? H43A C43X H43B 111.5 . . ? H43A C43X H43C 109.9 . . ? H43B C43X H43C 107.3 . . ? N1AA C40 C41 177.0(11) . . ? C40 C41 H41A 109.6 . . ? C40 C41 H41B 110.0 . . ? C40 C41 H41C 108.8 . . ? H41A C41 H41B 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 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 Cu1 O1 C7 C6 -7.1(3) . . . . ? Cu1 O1 C7 C2 174.90(16) . . . . ? Cu1 O2 C18 C13 4.8(3) . . . . ? Cu1 O2 C18 C17 -175.49(16) . . . . ? Cu1 N1 C8 C6 8.3(7) . . . . ? Cu1 N1 C9 C10 44.7(5) . . . . ? Cu1 N2 C11 C10 -39.0(5) . . . . ? Cu1 N2 C12 C13 -0.1(6) . . . . ? Mn1 O1 C7 C6 -160.20(15) . . . . ? Mn1 O1 C7 C2 21.8(3) . . . . ? Mn1 O2 C18 C13 171.14(13) . . . . ? Mn1 O2 C18 C17 -9.2(3) . . . . ? Mn1 O3 C2 C7 -12.7(3) . . . . ? Mn1 O3 C2 C3 165.58(14) . . . . ? Mn1 O4 C17 C18 7.1(3) . . . . ? Mn1 O4 C17 C16 -172.75(13) . . . . ? Mn1 N3 C20 Cr1 56(10) . . . . ? Mn1 N7 C24 Cr2 -31(5) . . . . ? Mn1 N10 C27 Cr2 142(3) 1_455 . . . ? Cr1 N12 C33 C32 12.7(5) . . . . ? Cr2 N13 C34 C35 -179.3(3) . . . . ? Cr2 N13 C38 C37 177.9(4) . . . . ? Cr2 N13 C38 C39A -18.0(10) . . . . ? Cr2 N13 C38 C39B 8.8(11) . . . . ? Cr2 N14 C39A C38 -27.7(17) . . . . ? Cr2 N14 C39B C38 19.0(18) . . . . ? O1 Cu1 O2 Mn1 3.23(10) . . . . ? O1 Cu1 O2 C18 171.1(3) . . . . ? O1 Cu1 N1 C8 -11.7(4) . . . . ? O1 Cu1 N1 C9 167.8(3) . . . . ? O1 Cu1 N2 C11 164.7(6) . . . . ? O1 Cu1 N2 C12 -17.5(9) . . . . ? O1 Mn1 O2 Cu1 -3.04(10) . . . . ? O1 Mn1 O2 C18 -172.0(2) . . . . ? O1 Mn1 O3 C1 176.1(3) . . . . ? O1 Mn1 O3 C2 16.73(19) . . . . ? O1 Mn1 O4 C17 -10.1(3) . . . . ? O1 Mn1 O4 C19 146.4(3) . . . . ? O1 Mn1 N3 C20 50(2) . . . . ? O1 Mn1 N7 C24 -77.8(17) . . . . ? O1 C7 C2 O3 -3.7(3) . . . . ? O1 C7 C2 C3 178.0(3) . . . . ? O2 Cu1 O1 Mn1 -3.21(10) . . . . ? O2 Cu1 O1 C7 -159.5(3) . . . . ? O2 Cu1 N1 C8 30.2(9) . . . . ? O2 Cu1 N1 C9 -150.4(5) . . . . ? O2 Cu1 N2 C11 -174.7(3) . . . . ? O2 Cu1 N2 C12 3.1(3) . . . . ? O2 Mn1 O1 Cu1 2.95(9) . . . . ? O2 Mn1 O1 C7 161.3(2) . . . . ? O2 Mn1 O3 C1 178.0(3) . . . . ? O2 Mn1 O3 C2 18.7(3) . . . . ? O2 Mn1 O4 C17 -8.3(2) . . . . ? O2 Mn1 O4 C19 148.2(3) . . . . ? O2 Mn1 N3 C20 -111(2) . . . . ? O2 Mn1 N7 C24 -145.8(17) . . . . ? O2 C18 C13 C12 -0.1(3) . . . . ? O2 C18 C13 C14 179.7(3) . . . . ? O2 C18 C17 O4 0.5(3) . . . . ? O2 C18 C17 C16 -179.7(2) . . . . ? O3 Mn1 O1 Cu1 -178.54(13) . . . . ? O3 Mn1 O1 C7 -20.1(2) . . . . ? O3 Mn1 O2 Cu1 -5.01(18) . . . . ? O3 Mn1 O2 C18 -173.99(19) . . . . ? O3 Mn1 O4 C17 177.22(19) . . . . ? O3 Mn1 O4 C19 -26.3(4) . . . . ? O3 Mn1 N3 C20 62(2) . . . . ? O3 Mn1 N7 C24 -10.4(17) . . . . ? O3 C2 C3 C4 -178.2(3) . . . . ? O4 Mn1 O1 Cu1 4.72(18) . . . . ? O4 Mn1 O1 C7 163.1(2) . . . . ? O4 Mn1 O2 Cu1 178.26(14) . . . . ? O4 Mn1 O2 C18 9.3(2) . . . . ? O4 Mn1 O3 C1 -9.3(4) . . . . ? O4 Mn1 O3 C2 -168.7(2) . . . . ? O4 Mn1 N3 C20 -123(2) . . . . ? O4 Mn1 N7 C24 145.4(17) . . . . ? N1 Cu1 O1 Mn1 167.99(12) . . . . ? N1 Cu1 O1 C7 11.7(3) . . . . ? N1 Cu1 O2 Mn1 -39.6(6) . . . . ? N1 Cu1 O2 C18 128.2(6) . . . . ? N1 Cu1 N2 C11 14.7(3) . . . . ? N1 Cu1 N2 C12 -167.5(3) . . . . ? N1 C9 C10 C11 -71.4(5) . . . . ? N2 Cu1 O1 Mn1 17.8(8) . . . . ? N2 Cu1 O1 C7 -138.5(7) . . . . ? N2 Cu1 O2 Mn1 -173.45(12) . . . . ? N2 Cu1 O2 C18 -5.6(3) . . . . ? N2 Cu1 N1 C8 163.7(4) . . . . ? N2 Cu1 N1 C9 -16.9(3) . . . . ? N2 C12 C13 C18 -2.3(6) . . . . ? N2 C12 C13 C14 177.9(4) . . . . ? N3 Mn1 O1 Cu1 -165.53(15) . . . . ? N3 Mn1 O1 C7 -7.1(3) . . . . ? N3 Mn1 O2 Cu1 164.83(16) . . . . ? N3 Mn1 O2 C18 -4.2(3) . . . . ? N3 Mn1 O3 C1 3.8(3) . . . . ? N3 Mn1 O3 C2 -155.6(2) . . . . ? N3 Mn1 O4 C17 164.2(2) . . . . ? N3 Mn1 O4 C19 -39.4(3) . . . . ? N3 Mn1 N7 C24 67.2(17) . . . . ? N7 Mn1 O1 Cu1 -85.46(14) . . . . ? N7 Mn1 O1 C7 72.9(2) . . . . ? N7 Mn1 O2 Cu1 84.72(14) . . . . ? N7 Mn1 O2 C18 -84.3(2) . . . . ? N7 Mn1 O3 C1 90.1(3) . . . . ? N7 Mn1 O3 C2 -69.3(2) . . . . ? N7 Mn1 O4 C17 78.0(2) . . . . ? N7 Mn1 O4 C19 -125.6(3) . . . . ? N7 Mn1 N3 C20 -30(2) . . . . ? N10 Mn1 O1 Cu1 89.04(13) 1_655 . . . ? N10 Mn1 O1 C7 -112.6(2) 1_655 . . . ? N10 Mn1 O2 Cu1 -100.55(14) 1_655 . . . ? N10 Mn1 O2 C18 90.5(2) 1_655 . . . ? N10 Mn1 O3 C1 -88.8(3) 1_655 . . . ? N10 Mn1 O3 C2 111.9(2) 1_655 . . . ? N10 Mn1 O4 C17 -100.4(2) 1_655 . . . ? N10 Mn1 O4 C19 56.1(3) 1_655 . . . ? N10 Mn1 N3 C20 156(2) 1_655 . . . ? N10 Mn1 N7 C24 159.7(15) 1_655 . . . ? N12 Cr1 C20 N3 15(8) . . . . ? N12 Cr1 C21 N4 59(61) . . . . ? N12 Cr1 C22 N5 132(2) . . . . ? N12 Cr1 C23 N6 -126(9) . . . . ? N12 Cr1 N11 C32 0.38(15) . . . . ? N12 Cr1 N11 C28 -174.77(19) . . . . ? N13 Cr2 N14 C39A 15.0(9) . . . . ? N13 Cr2 N14 C39B -11.8(10) . . . . ? N13 Cr2 C24 N7 41(3) . . . . ? N13 Cr2 C25 N8 -130(5) . . . . ? N13 Cr2 C26 N9 115(4) . . . . ? N13 Cr2 C27 N10 25(4) . . . . ? N13 C34 C35 C36 1.5(7) . . . . ? N13 C38 C39A N14 30.7(18) . . . . ? N13 C38 C39B N14 -18.6(19) . . . . ? N14 Cr2 N13 C34 -179.0(3) . . . . ? N14 Cr2 N13 C38 1.8(3) . . . . ? N14 Cr2 C24 N7 123(3) . . . . ? N14 Cr2 C25 N8 -116(6) . . . . ? N14 Cr2 C26 N9 136(4) . . . . ? N14 Cr2 C27 N10 -56(4) . . . . ? C1 O3 C2 C7 -175.1(3) . . . . ? C1 O3 C2 C3 3.1(4) . . . . ? C6 C7 C2 O3 178.3(3) . . . . ? C6 C7 C2 C3 0.0 . . . . ? C7 C6 C5 C4 0.0 . . . . ? C7 C6 C8 N1 0.7(7) . . . . ? C7 C2 C3 C4 0.0 . . . . ? C2 C3 C4 C5 0.0 . . . . ? C3 C4 C5 C6 0.0 . . . . ? C5 C6 C7 O1 -178.0(3) . . . . ? C5 C6 C7 C2 0.0 . . . . ? C5 C6 C8 N1 177.2(4) . . . . ? C8 N1 C9 C10 -135.8(5) . . . . ? C8 C6 C7 O1 -1.5(4) . . . . ? C8 C6 C7 C2 176.5(3) . . . . ? C8 C6 C5 C4 -176.7(3) . . . . ? C9 N1 C8 C6 -171.2(4) . . . . ? C9 C10 C11 N2 68.0(6) . . . . ? C11 N2 C12 C13 177.9(4) . . . . ? C12 N2 C11 C10 143.0(4) . . . . ? C12 C13 C14 C15 179.8(3) . . . . ? C18 C13 C14 C15 0.0 . . . . ? C13 C18 C17 O4 -179.9(3) . . . . ? C13 C18 C17 C16 0.0 . . . . ? C13 C14 C15 C16 0.0 . . . . ? C14 C15 C16 C17 0.0 . . . . ? C15 C16 C17 O4 179.8(3) . . . . ? C15 C16 C17 C18 0.0 . . . . ? C17 C18 C13 C12 -179.8(3) . . . . ? C17 C18 C13 C14 0.0 . . . . ? C19 O4 C17 C18 -151.3(3) . . . . ? C19 O4 C17 C16 28.9(4) . . . . ? C20 Cr1 N12 C33 176.1(3) . . . . ? C20 Cr1 C21 N4 -30(61) . . . . ? C20 Cr1 C22 N5 -139(2) . . . . ? C20 Cr1 C23 N6 51(10) . . . . ? C20 Cr1 N11 C32 17.6(8) . . . . ? C20 Cr1 N11 C28 -157.6(7) . . . . ? C21 Cr1 N12 C33 85.3(3) . . . . ? C21 Cr1 C20 N3 105(8) . . . . ? C21 Cr1 C22 N5 -19(4) . . . . ? C21 Cr1 C23 N6 142(10) . . . . ? C21 Cr1 N11 C32 -89.79(17) . . . . ? C21 Cr1 N11 C28 95.07(19) . . . . ? C22 Cr1 N12 C33 -92.2(3) . . . . ? C22 Cr1 C20 N3 -79(8) . . . . ? C22 Cr1 C21 N4 -150(100) . . . . ? C22 Cr1 C23 N6 -41(10) . . . . ? C22 Cr1 N11 C32 95.35(17) . . . . ? C22 Cr1 N11 C28 -79.79(19) . . . . ? C23 Cr1 N12 C33 -7(5) . . . . ? C23 Cr1 C20 N3 -165(8) . . . . ? C23 Cr1 C21 N4 -123(61) . . . . ? C23 Cr1 C22 N5 -46(2) . . . . ? C23 Cr1 N11 C32 -179.62(17) . . . . ? C23 Cr1 N11 C28 5.2(2) . . . . ? C24 Cr2 N13 C34 -87.6(4) . . . . ? C24 Cr2 N13 C38 93.2(3) . . . . ? C24 Cr2 N14 C39A -71.4(9) . . . . ? C24 Cr2 N14 C39B -98.2(10) . . . . ? C24 Cr2 C25 N8 -44(5) . . . . ? C24 Cr2 C26 N9 45(4) . . . . ? C24 Cr2 C27 N10 14(6) . . . . ? C25 Cr2 N13 C34 0.4(4) . . . . ? C25 Cr2 N13 C38 -178.8(3) . . . . ? C25 Cr2 N14 C39A 0(4) . . . . ? C25 Cr2 N14 C39B -27(4) . . . . ? C25 Cr2 C24 N7 -56(3) . . . . ? C25 Cr2 C26 N9 -43(4) . . . . ? C25 Cr2 C27 N10 122(4) . . . . ? C26 Cr2 N13 C34 -157.4(15) . . . . ? C26 Cr2 N13 C38 23.4(17) . . . . ? C26 Cr2 N14 C39A -163.0(9) . . . . ? C26 Cr2 N14 C39B 170.2(10) . . . . ? C26 Cr2 C24 N7 -144(3) . . . . ? C26 Cr2 C25 N8 48(5) . . . . ? C26 Cr2 C27 N10 -149(4) . . . . ? C27 Cr2 N13 C34 93.3(3) . . . . ? C27 Cr2 N13 C38 -85.9(3) . . . . ? C27 Cr2 N14 C39A 104.3(9) . . . . ? C27 Cr2 N14 C39B 77.5(10) . . . . ? C27 Cr2 C24 N7 53(5) . . . . ? C27 Cr2 C25 N8 140(5) . . . . ? C27 Cr2 C26 N9 -136(4) . . . . ? C32 C31 C30 C29 0.0 . . . . ? C31 C32 N11 Cr1 -175.39(16) . . . . ? C31 C32 N11 C28 0.0 . . . . ? C31 C32 C33 N12 169.3(3) . . . . ? C31 C30 C29 C28 0.0 . . . . ? C30 C29 C28 N11 0.0 . . . . ? C29 C28 N11 Cr1 174.93(18) . . . . ? C29 C28 N11 C32 0.0 . . . . ? N11 Cr1 N12 C33 -7.2(3) . . . . ? N11 Cr1 C20 N3 -2(9) . . . . ? N11 Cr1 C21 N4 139(61) . . . . ? N11 Cr1 C22 N5 52(2) . . . . ? N11 Cr1 C23 N6 -126(10) . . . . ? N11 C32 C31 C30 0.0 . . . . ? N11 C32 C33 N12 -12.7(5) . . . . ? C33 C32 C31 C30 177.9(4) . . . . ? C33 C32 N11 Cr1 6.5(3) . . . . ? C33 C32 N11 C28 -178.1(4) . . . . ? C34 N13 C38 C37 -1.3(7) . . . . ? C34 N13 C38 C39A 162.7(9) . . . . ? C34 N13 C38 C39B -170.5(11) . . . . ? C34 C35 C36 C37 -1.5(8) . . . . ? C35 C36 C37 C38 0.1(9) . . . . ? C36 C37 C38 N13 1.4(8) . . . . ? C36 C37 C38 C39A -161.4(12) . . . . ? C36 C37 C38 C39B 170.1(12) . . . . ? C37 C38 C39A N14 -165.4(9) . . . . ? C37 C38 C39B N14 172.1(9) . . . . ? C38 N13 C34 C35 -0.1(6) . . . . ? C39A N14 C39B C38 -71.7(11) . . . . ? C39A C38 C39B N14 71.2(11) . . . . ? C39B N14 C39A C38 71.2(11) . . . . ? C39B C38 C39A N14 -71.2(11) . . . . ? _olex2_submission_special_instructions 'No special instructions were received'