# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email YouSong@nju.edu.cn _publ_contact_author_name YouSong loop_ _publ_author_name 'Hong-Bo Zhou' 'Hui-Sheng Wang' 'Ying Chen' 'Yong-Lu Xu' 'Xiao-Jiao ong' 'You Song' 'Yi-Quan Zhang' 'Xiao-Zeng You' data_1 _database_code_depnum_ccdc_archive 'CCDC 794892' #TrackingRef '4830_web_deposit_cif_file_0_Hong-BoZhou_1301195865.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C52 H64 Cl Cr Mn2 N6 O22' _chemical_formula_weight 1322.42 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' Cl Cl 0.1484 0.1585 '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' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 18.953(5) _cell_length_b 13.837(3) _cell_length_c 24.997(6) _cell_angle_alpha 90.00 _cell_angle_beta 109.077(5) _cell_angle_gamma 90.00 _cell_volume 6195(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.418 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2740 _exptl_absorpt_coefficient_mu 0.695 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8454 _exptl_absorpt_correction_T_max 0.8565 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 32799 _diffrn_reflns_av_R_equivalents 0.0471 _diffrn_reflns_av_sigmaI/netI 0.0638 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 26.00 _reflns_number_total 12004 _reflns_number_gt 8043 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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. ; _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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12004 _refine_ls_number_parameters 761 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0965 _refine_ls_R_factor_gt 0.0660 _refine_ls_wR_factor_ref 0.1782 _refine_ls_wR_factor_gt 0.1676 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.050 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 C1 C 0.8571(3) -0.2974(3) 0.4905(2) 0.0599(12) Uani 1 1 d . . . H62A H 0.8891 -0.3516 0.4916 0.090 Uiso 1 1 calc R . . H62B H 0.8315 -0.2800 0.4518 0.090 Uiso 1 1 calc R . . H62C H 0.8212 -0.3144 0.5085 0.090 Uiso 1 1 calc R . . C2 C 0.9405(3) -0.2233(3) 0.5764(2) 0.0522(11) Uani 1 1 d . . . C3 C 0.9437(3) -0.3072(4) 0.6079(2) 0.0623(12) Uani 1 1 d . . . H50 H 0.9179 -0.3625 0.5913 0.075 Uiso 1 1 calc R . . C4 C 0.9853(3) -0.3063(4) 0.6631(2) 0.0640(14) Uani 1 1 d . . . H67 H 0.9886 -0.3625 0.6842 0.077 Uiso 1 1 calc R . . C5 C 1.0223(3) -0.2266(4) 0.6888(2) 0.0647(13) Uani 1 1 d . . . H66 H 1.0502 -0.2279 0.7271 0.078 Uiso 1 1 calc R . . C6 C 1.0181(3) -0.1428(4) 0.6575(2) 0.0571(11) Uani 1 1 d . . . C7 C 0.9750(2) -0.1370(3) 0.6010(2) 0.0504(10) Uani 1 1 d . . . C8 C 1.0657(3) -0.0610(3) 0.6852(2) 0.0565(11) Uani 1 1 d . . . H58 H 1.0997 -0.0701 0.7213 0.068 Uiso 1 1 calc R . . C9 C 1.1176(3) 0.0954(4) 0.6925(2) 0.0690(14) Uani 1 1 d . . . H65A H 1.1317 0.0847 0.7329 0.083 Uiso 1 1 calc R . . H65B H 1.1620 0.0918 0.6814 0.083 Uiso 1 1 calc R . . C10 C 1.0816(3) 0.1897(4) 0.67751(19) 0.0601(12) Uani 1 1 d . . . H64A H 1.1199 0.2390 0.6851 0.072 Uiso 1 1 calc R . . H64B H 1.0518 0.2024 0.7018 0.072 Uiso 1 1 calc R . . C11 C 1.0117(3) 0.2753(4) 0.5883(2) 0.0567(11) Uani 1 1 d . . . H42 H 1.0319 0.3319 0.6073 0.068 Uiso 1 1 calc R . . C12 C 0.9639(3) 0.2875(4) 0.5336(2) 0.0594(12) Uani 1 1 d . . . C13 C 0.9523(3) 0.3801(3) 0.5103(2) 0.0589(12) Uani 1 1 d . . . H60 H 0.9777 0.4316 0.5321 0.071 Uiso 1 1 calc R . . C14 C 0.9072(3) 0.3975(4) 0.4590(3) 0.0696(14) Uani 1 1 d . . . H63 H 0.8994 0.4604 0.4452 0.084 Uiso 1 1 calc R . . C15 C 0.8709(3) 0.3196(4) 0.4254(2) 0.0593(12) Uani 1 1 d . . . H56 H 0.8397 0.3306 0.3885 0.071 Uiso 1 1 calc R . . C16 C 0.8809(3) 0.2282(3) 0.44621(19) 0.0500(10) Uani 1 1 d . . . C17 C 0.9286(2) 0.2069(3) 0.50186(19) 0.0482(10) Uani 1 1 d . . . C18 C 0.7932(3) 0.1552(4) 0.3596(2) 0.0645(13) Uani 1 1 d . . . H69A H 0.7554 0.2012 0.3598 0.097 Uiso 1 1 calc R . . H69B H 0.7706 0.0934 0.3477 0.097 Uiso 1 1 calc R . . H69C H 0.8181 0.1764 0.3338 0.097 Uiso 1 1 calc R . . C19 C 0.8215(3) 0.4028(3) 0.6384(2) 0.0562(12) Uani 1 1 d . . . H71 H 0.8371 0.4061 0.6777 0.067 Uiso 1 1 calc R . . C20 C 0.8129(3) 0.4814(4) 0.6089(2) 0.0606(12) Uani 1 1 d . . . H72 H 0.8276 0.5400 0.6274 0.073 Uiso 1 1 calc R . . C21 C 0.7711(3) 0.3905(3) 0.5245(2) 0.0618(13) Uani 1 1 d . . . H59 H 0.7557 0.3905 0.4851 0.074 Uiso 1 1 calc R . . C22 C 0.7807(2) 0.3018(3) 0.55271(19) 0.0491(10) Uani 1 1 d . . . C23 C 0.8070(2) 0.3100(3) 0.61069(19) 0.0468(10) Uani 1 1 d . . . C24 C 0.7638(2) 0.2149(3) 0.51995(17) 0.0440(9) Uani 1 1 d . . . H14 H 0.7466 0.2199 0.4807 0.053 Uiso 1 1 calc R . . C25 C 0.7412(3) 0.0473(3) 0.50559(18) 0.0551(11) Uani 1 1 d . . . H24A H 0.7465 0.0568 0.4686 0.066 Uiso 1 1 calc R . . H24B H 0.6885 0.0395 0.5006 0.066 Uiso 1 1 calc R . . C26 C 0.7833(3) -0.0416(3) 0.53292(19) 0.0553(11) Uani 1 1 d . . . H23A H 0.7567 -0.0993 0.5152 0.066 Uiso 1 1 calc R . . H23B H 0.8325 -0.0423 0.5289 0.066 Uiso 1 1 calc R . . C27 C 0.7922(2) -0.1154(3) 0.62074(19) 0.0500(10) Uani 1 1 d . . . H39 H 0.7885 -0.1729 0.6008 0.060 Uiso 1 1 calc R . . C28 C 0.8004(2) -0.1229(3) 0.68078(18) 0.0513(10) Uani 1 1 d . . . C29 C 0.7880(3) -0.2112(4) 0.7013(2) 0.0611(12) Uani 1 1 d . . . H55 H 0.7807 -0.2650 0.6778 0.073 Uiso 1 1 calc R . . C30 C 0.7859(3) -0.2226(4) 0.7562(2) 0.0703(15) Uani 1 1 d . . . H51 H 0.7761 -0.2825 0.7692 0.084 Uiso 1 1 calc R . . C31 C 0.7984(3) -0.1446(4) 0.7897(2) 0.0589(12) Uani 1 1 d . . . H70 H 0.7957 -0.1501 0.8261 0.071 Uiso 1 1 calc R . . C32 C 0.8154(3) -0.0560(3) 0.77141(19) 0.0555(11) Uani 1 1 d . . . H34 H 0.8264 -0.0046 0.7968 0.067 Uiso 1 1 calc R . . C33 C 0.8166(2) -0.0403(3) 0.71680(18) 0.0510(10) Uani 1 1 d . . . C34 C 0.6352(3) -0.2451(3) 0.4381(2) 0.0621(12) Uani 1 1 d . . . H54A H 0.6820 -0.2771 0.4557 0.093 Uiso 1 1 calc R . . H54B H 0.6380 -0.2077 0.4065 0.093 Uiso 1 1 calc R . . H54C H 0.5962 -0.2924 0.4251 0.093 Uiso 1 1 calc R . . C35 C 0.6204(2) -0.2217(3) 0.52997(17) 0.0461(10) Uani 1 1 d . . . C36 C 0.61299(18) -0.1511(2) 0.56880(15) 0.0326(7) Uani 1 1 d . . . C37 C 0.6108(2) -0.1864(3) 0.62004(16) 0.0422(9) Uani 1 1 d . . . C38 C 0.6179(3) -0.2829(3) 0.6334(2) 0.0570(12) Uani 1 1 d . . . H46 H 0.6151 -0.3044 0.6679 0.068 Uiso 1 1 calc R . . C39 C 0.6293(3) -0.3477(3) 0.5949(2) 0.0601(13) Uani 1 1 d . . . H57 H 0.6365 -0.4127 0.6045 0.072 Uiso 1 1 calc R . . C40 C 0.6300(3) -0.3180(3) 0.5430(2) 0.0587(12) Uani 1 1 d . . . H35 H 0.6368 -0.3622 0.5171 0.070 Uiso 1 1 calc R . . C41 C 0.6074(2) -0.1183(3) 0.66509(15) 0.0408(9) Uani 1 1 d . . . H17 H 0.6088 -0.1450 0.6995 0.049 Uiso 1 1 calc R . . C42 C 0.6047(3) 0.0339(3) 0.70851(16) 0.0504(10) Uani 1 1 d . . . H28A H 0.6549 0.0580 0.7266 0.060 Uiso 1 1 calc R . . H28B H 0.5901 -0.0031 0.7362 0.060 Uiso 1 1 calc R . . C43 C 0.5513(3) 0.1183(3) 0.68760(18) 0.0513(10) Uani 1 1 d . . . H52A H 0.5001 0.0977 0.6805 0.062 Uiso 1 1 calc R . . H52B H 0.5627 0.1698 0.7155 0.062 Uiso 1 1 calc R . . C44 C 0.5536(2) 0.2412(3) 0.62040(18) 0.0453(9) Uani 1 1 d . . . H26 H 0.5414 0.2834 0.6450 0.054 Uiso 1 1 calc R . . C45 C 0.5612(2) 0.2809(3) 0.57092(17) 0.0443(9) Uani 1 1 d . . . C46 C 0.5627(3) 0.3827(3) 0.56460(19) 0.0551(11) Uani 1 1 d . . . H33 H 0.5585 0.4226 0.5934 0.066 Uiso 1 1 calc R . . C47 C 0.5701(3) 0.4226(3) 0.5171(2) 0.0609(12) Uani 1 1 d . . . H43 H 0.5710 0.4896 0.5143 0.073 Uiso 1 1 calc R . . C48 C 0.5765(3) 0.3667(3) 0.47216(19) 0.0530(11) Uani 1 1 d . . . H44 H 0.5821 0.3958 0.4402 0.064 Uiso 1 1 calc R . . C49 C 0.5743(2) 0.2676(3) 0.47641(17) 0.0446(9) Uani 1 1 d . . . C50 C 0.5666(2) 0.2220(3) 0.52587(15) 0.0387(8) Uani 1 1 d . . . C51 C 0.5831(3) 0.2449(4) 0.3841(2) 0.0617(13) Uani 1 1 d . . . H53A H 0.5457 0.2941 0.3708 0.092 Uiso 1 1 calc R . . H53B H 0.5748 0.1948 0.3561 0.092 Uiso 1 1 calc R . . H53C H 0.6316 0.2726 0.3907 0.092 Uiso 1 1 calc R . . C52 C 0.7838(3) 0.4801(3) 0.5532(2) 0.0558(11) Uani 1 1 d . . . H61 H 0.7717 0.5376 0.5330 0.067 Uiso 1 1 calc R . . Cl1 Cl 0.15986(8) 0.96353(10) 0.85747(6) 0.0680(3) Uani 1 1 d . A 1 Cr1 Cr 0.80535(3) 0.09564(5) 0.62485(3) 0.03856(17) Uani 1 1 d . . . Mn1 Mn 0.59212(3) 0.04923(4) 0.59141(2) 0.03424(15) Uani 1 1 d . . . Mn2 Mn 0.99064(4) 0.06722(5) 0.58949(3) 0.05024(19) Uani 1 1 d . . . N1 N 1.0318(2) 0.1984(3) 0.61622(15) 0.0524(9) Uani 1 1 d . . . N2 N 1.0625(2) 0.0234(3) 0.66166(16) 0.0538(9) Uani 1 1 d . . . N3 N 0.7710(2) 0.1316(3) 0.54179(15) 0.0509(9) Uani 1 1 d . . . N4 N 0.78958(18) -0.0385(2) 0.59360(14) 0.0414(8) Uani 1 1 d . . . N5 N 0.56192(18) 0.1517(2) 0.63476(13) 0.0399(7) Uani 1 1 d . . . N6 N 0.60299(19) -0.0278(2) 0.66077(12) 0.0403(7) Uani 1 1 d . . . O1 O 0.90084(19) -0.2173(2) 0.51952(14) 0.0579(8) Uani 1 1 d . . . O2 O 0.96824(17) -0.0611(2) 0.56686(13) 0.0516(7) Uani 1 1 d . . . O3 O 0.93419(18) 0.1160(2) 0.51852(12) 0.0530(7) Uani 1 1 d . . . O4 O 0.84623(18) 0.1472(2) 0.41526(13) 0.0583(8) Uani 1 1 d . . . O5 O 1.09237(17) 0.0518(2) 0.55322(14) 0.0584(8) Uani 1 1 d . . . H68A H 1.0898 -0.0074 0.5426 0.070 Uiso 1 1 d R . . H68B H 1.1380 0.0680 0.5696 0.070 Uiso 1 1 d R . . O6 O 0.91081(15) 0.0845(2) 0.62896(11) 0.0475(7) Uani 1 1 d . . . H69 H 0.9320 0.0563 0.6623 0.057 Uiso 1 1 d R . . O7 O 0.83323(17) 0.0453(2) 0.70204(11) 0.0495(7) Uani 1 1 d . . . O8 O 0.81979(18) 0.2315(2) 0.64629(12) 0.0525(7) Uani 1 1 d . . . O9 O 0.61920(18) -0.1825(2) 0.47816(12) 0.0502(7) Uani 1 1 d . . . O10 O 0.57886(17) 0.2046(2) 0.43592(12) 0.0514(7) Uani 1 1 d . . . O11 O 0.56512(16) 0.12574(19) 0.52597(10) 0.0438(6) Uani 1 1 d . . . O12 O 0.60784(17) -0.05974(18) 0.55230(11) 0.0420(6) Uani 1 1 d . . . O14 O 0.4559(6) 0.9281(7) 0.7471(5) 0.248(5) Uani 1 1 d . . . H71A H 0.4436 0.9453 0.7749 0.297 Uiso 1 1 d R . . H71B H 0.4854 0.8830 0.7620 0.297 Uiso 1 1 d R . . O15 O 0.2472(8) 0.1071(8) 0.6126(4) 0.284(6) Uani 1 1 d . . . H72A H 0.2465 0.0665 0.6357 0.341 Uiso 1 1 d R . . H72B H 0.2303 0.1618 0.6195 0.341 Uiso 1 1 d R . . O16 O 0.9488(5) 0.2718(7) 0.7396(4) 0.210(4) Uani 1 1 d . . . H73A H 0.9089 0.2655 0.7116 0.251 Uiso 1 1 d R . . H73B H 0.9543 0.2210 0.7596 0.251 Uiso 1 1 d R . . O18 O 0.46165(16) 0.00371(19) 0.56572(11) 0.0462(7) Uani 1 1 d . . . H75A H 0.4387 0.0446 0.5403 0.055 Uiso 1 1 d R . . H75B H 0.4525 -0.0546 0.5539 0.055 Uiso 1 1 d R . . O19 O 0.70043(15) 0.10320(19) 0.62314(11) 0.0433(6) Uani 1 1 d . . . H76 H 0.7075 0.1472 0.6509 0.052 Uiso 1 1 d R . . O20 O 0.1982(2) 0.9491(3) 0.91519(14) 0.0718(11) Uani 1 1 d . . . O21 O 0.1727(2) 1.0546(2) 0.83881(15) 0.0644(9) Uani 1 1 d . . . O22 O 0.0826(2) 0.9381(3) 0.84162(16) 0.0752(11) Uani 1 1 d . . . O23 O 0.1934(2) 0.8884(3) 0.82937(16) 0.0778(11) Uani 1 1 d . . . O25 O 0.3228(8) 0.0536(10) 0.7879(6) 0.305(7) Uani 1 1 d . . . H25A H 0.3419 0.0999 0.7745 0.366 Uiso 1 1 d R . . H25B H 0.2724 0.0677 0.7753 0.366 Uiso 1 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 C1 0.061(3) 0.052(3) 0.079(3) 0.003(2) 0.040(3) -0.016(2) C2 0.051(2) 0.051(2) 0.069(3) 0.011(2) 0.040(2) 0.016(2) C3 0.060(3) 0.057(3) 0.078(3) 0.014(2) 0.034(3) 0.005(2) C4 0.073(3) 0.057(3) 0.071(3) 0.024(2) 0.036(3) 0.028(3) C5 0.067(3) 0.062(3) 0.063(3) 0.020(2) 0.019(2) 0.024(3) C6 0.050(3) 0.068(3) 0.058(3) 0.022(2) 0.025(2) -0.002(2) C7 0.042(2) 0.059(3) 0.061(3) 0.002(2) 0.032(2) 0.007(2) C8 0.063(3) 0.063(3) 0.049(2) 0.009(2) 0.024(2) 0.004(2) C9 0.055(3) 0.079(4) 0.064(3) -0.002(3) 0.006(2) -0.021(3) C10 0.051(3) 0.074(3) 0.054(3) -0.016(2) 0.015(2) -0.028(2) C11 0.057(3) 0.054(3) 0.065(3) -0.015(2) 0.028(2) -0.010(2) C12 0.046(3) 0.065(3) 0.071(3) -0.003(2) 0.025(2) -0.010(2) C13 0.061(3) 0.056(3) 0.075(3) -0.007(2) 0.044(3) -0.019(2) C14 0.076(4) 0.057(3) 0.084(4) 0.020(3) 0.038(3) 0.002(3) C15 0.063(3) 0.071(3) 0.062(3) 0.013(2) 0.045(2) 0.017(2) C16 0.053(3) 0.054(2) 0.059(3) -0.003(2) 0.039(2) 0.006(2) C17 0.040(2) 0.055(2) 0.060(3) -0.001(2) 0.030(2) -0.0060(19) C18 0.060(3) 0.063(3) 0.058(3) 0.017(2) 0.004(2) 0.001(2) C19 0.064(3) 0.052(3) 0.056(3) 0.002(2) 0.023(2) -0.029(2) C20 0.054(3) 0.064(3) 0.064(3) 0.012(2) 0.020(2) -0.019(2) C21 0.060(3) 0.062(3) 0.080(3) 0.022(2) 0.045(3) -0.004(2) C22 0.043(2) 0.054(2) 0.057(3) 0.005(2) 0.026(2) 0.0016(19) C23 0.041(2) 0.049(2) 0.060(3) -0.0043(19) 0.029(2) -0.0095(18) C24 0.0269(19) 0.064(3) 0.041(2) 0.0045(19) 0.0110(16) -0.0030(17) C25 0.061(3) 0.065(3) 0.036(2) -0.0088(19) 0.0108(19) -0.019(2) C26 0.055(3) 0.066(3) 0.053(2) -0.023(2) 0.027(2) -0.023(2) C27 0.045(2) 0.042(2) 0.060(3) -0.0049(19) 0.014(2) -0.0045(18) C28 0.030(2) 0.061(3) 0.053(2) 0.012(2) -0.0008(17) -0.0002(18) C29 0.063(3) 0.059(3) 0.051(3) 0.015(2) 0.004(2) 0.008(2) C30 0.063(3) 0.070(3) 0.074(3) 0.033(3) 0.017(3) 0.021(3) C31 0.054(3) 0.065(3) 0.055(3) 0.019(2) 0.014(2) 0.016(2) C32 0.057(3) 0.064(3) 0.045(2) 0.013(2) 0.016(2) 0.008(2) C33 0.040(2) 0.065(3) 0.041(2) 0.015(2) 0.0046(17) 0.014(2) C34 0.076(3) 0.055(3) 0.065(3) -0.024(2) 0.036(3) -0.004(2) C35 0.052(3) 0.0297(19) 0.048(2) -0.0003(16) 0.0038(19) -0.0064(17) C36 0.0208(17) 0.0290(17) 0.046(2) -0.0022(14) 0.0087(14) -0.0014(12) C37 0.039(2) 0.0359(19) 0.040(2) 0.0042(16) -0.0031(16) 0.0004(16) C38 0.057(3) 0.035(2) 0.068(3) 0.016(2) 0.006(2) -0.0064(19) C39 0.063(3) 0.029(2) 0.070(3) 0.022(2) -0.003(2) 0.0062(19) C40 0.054(3) 0.038(2) 0.072(3) -0.003(2) 0.005(2) 0.0101(19) C41 0.036(2) 0.046(2) 0.0327(18) 0.0139(16) 0.0011(15) -0.0067(16) C42 0.058(3) 0.059(3) 0.0328(19) -0.0008(18) 0.0134(18) -0.001(2) C43 0.060(3) 0.052(2) 0.053(2) -0.0102(19) 0.032(2) -0.006(2) C44 0.040(2) 0.036(2) 0.053(2) -0.0124(17) 0.0055(18) 0.0018(16) C45 0.044(2) 0.0290(18) 0.050(2) -0.0066(16) 0.0017(18) 0.0006(15) C46 0.067(3) 0.029(2) 0.057(3) -0.0003(18) 0.003(2) 0.0081(18) C47 0.066(3) 0.040(2) 0.066(3) 0.007(2) 0.007(2) 0.002(2) C48 0.052(3) 0.041(2) 0.057(3) 0.0098(19) 0.006(2) -0.0158(19) C49 0.040(2) 0.037(2) 0.048(2) 0.0071(17) 0.0011(18) -0.0025(16) C50 0.036(2) 0.0332(18) 0.0350(19) 0.0060(15) -0.0042(15) 0.0015(15) C51 0.073(3) 0.057(3) 0.060(3) 0.025(2) 0.030(2) 0.022(2) C52 0.056(3) 0.048(2) 0.071(3) 0.015(2) 0.031(2) -0.004(2) Cl1 0.0681(8) 0.0634(7) 0.0660(7) 0.0107(6) 0.0131(6) -0.0059(6) Cr1 0.0377(3) 0.0427(3) 0.0367(3) -0.0061(3) 0.0141(3) -0.0062(3) Mn1 0.0410(3) 0.0262(3) 0.0362(3) -0.0009(2) 0.0134(2) 0.0006(2) Mn2 0.0435(4) 0.0610(4) 0.0513(4) -0.0103(3) 0.0223(3) -0.0086(3) N1 0.060(2) 0.059(2) 0.049(2) -0.0175(18) 0.0326(18) -0.0169(19) N2 0.046(2) 0.063(2) 0.056(2) -0.0037(18) 0.0206(17) -0.0068(18) N3 0.052(2) 0.052(2) 0.0458(19) -0.0045(16) 0.0123(16) -0.0077(17) N4 0.0382(18) 0.0386(17) 0.0498(19) -0.0134(15) 0.0177(15) -0.0086(13) N5 0.0375(17) 0.0384(17) 0.0417(17) -0.0103(14) 0.0100(14) -0.0007(13) N6 0.048(2) 0.0366(17) 0.0330(15) 0.0014(13) 0.0083(14) -0.0041(14) O1 0.069(2) 0.0518(18) 0.065(2) -0.0081(15) 0.0377(17) -0.0060(15) O2 0.0510(18) 0.0542(17) 0.0540(17) 0.0013(14) 0.0230(14) -0.0069(13) O3 0.0583(19) 0.0527(18) 0.0534(17) -0.0011(14) 0.0256(15) -0.0004(14) O4 0.0544(19) 0.073(2) 0.0497(17) 0.0099(15) 0.0202(14) 0.0073(16) O5 0.0435(17) 0.069(2) 0.0651(19) -0.0296(16) 0.0212(15) -0.0189(15) O6 0.0324(14) 0.0736(19) 0.0367(14) -0.0119(13) 0.0114(11) -0.0146(13) O7 0.0466(17) 0.0655(19) 0.0359(14) 0.0035(13) 0.0128(12) -0.0083(14) O8 0.064(2) 0.0464(17) 0.0465(16) -0.0138(13) 0.0173(14) -0.0179(14) O9 0.0646(19) 0.0388(15) 0.0554(17) -0.0163(13) 0.0309(15) -0.0097(13) O10 0.0565(19) 0.0516(17) 0.0504(16) 0.0097(13) 0.0231(14) -0.0053(14) O11 0.0563(17) 0.0372(14) 0.0335(13) 0.0005(11) 0.0088(12) 0.0016(12) O12 0.0588(18) 0.0293(13) 0.0419(14) -0.0014(10) 0.0219(13) -0.0015(11) O14 0.208(11) 0.222(10) 0.282(12) 0.079(9) 0.038(9) 0.044(8) O15 0.392(19) 0.228(12) 0.237(12) -0.050(9) 0.109(12) -0.086(12) O16 0.233(10) 0.202(8) 0.171(7) -0.078(6) 0.036(7) 0.006(7) O18 0.0510(17) 0.0344(14) 0.0445(14) -0.0058(11) 0.0036(12) -0.0055(12) O19 0.0395(15) 0.0480(15) 0.0467(15) -0.0201(12) 0.0199(12) -0.0090(12) O20 0.082(3) 0.074(2) 0.0582(19) 0.0221(16) 0.0222(18) -0.0398(19) O21 0.065(2) 0.066(2) 0.070(2) 0.0273(17) 0.0333(18) -0.0072(16) O22 0.064(2) 0.085(3) 0.076(2) 0.0331(19) 0.0221(18) -0.0136(19) O23 0.073(2) 0.076(2) 0.073(2) -0.0139(19) 0.0082(19) 0.006(2) O25 0.289(17) 0.331(17) 0.312(16) 0.045(13) 0.123(13) 0.063(12) _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 C1 O1 1.432(5) . ? C1 H62A 0.9600 . ? C1 H62B 0.9600 . ? C1 H62C 0.9600 . ? C2 O1 1.377(6) . ? C2 C3 1.393(6) . ? C2 C7 1.403(7) . ? C3 C4 1.346(7) . ? C3 H50 0.9300 . ? C4 C5 1.352(8) . ? C4 H67 0.9300 . ? C5 C6 1.387(7) . ? C5 H66 0.9300 . ? C6 C7 1.383(6) . ? C6 C8 1.472(7) . ? C7 O2 1.333(5) . ? C8 N2 1.300(6) . ? C8 H58 0.9300 . ? C9 C10 1.463(7) . ? C9 N2 1.467(6) . ? C9 H65A 0.9700 . ? C9 H65B 0.9700 . ? C10 N1 1.519(6) . ? C10 H64A 0.9700 . ? C10 H64B 0.9700 . ? C11 N1 1.261(6) . ? C11 C12 1.382(7) . ? C11 H42 0.9300 . ? C12 C13 1.394(7) . ? C12 C17 1.405(6) . ? C13 C14 1.309(7) . ? C13 H60 0.9300 . ? C14 C15 1.402(8) . ? C14 H63 0.9300 . ? C15 C16 1.356(6) . ? C15 H56 0.9300 . ? C16 O4 1.398(6) . ? C16 C17 1.421(6) . ? C17 O3 1.317(5) . ? C18 O4 1.430(5) . ? C18 H69A 0.9600 . ? C18 H69B 0.9600 . ? C18 H69C 0.9600 . ? C19 C20 1.294(7) . ? C19 C23 1.442(6) . ? C19 H71 0.9300 . ? C20 C52 1.320(7) . ? C20 H72 0.9300 . ? C21 C22 1.397(6) . ? C21 C52 1.414(7) . ? C21 H59 0.9300 . ? C22 C23 1.375(6) . ? C22 C24 1.432(6) . ? C23 O8 1.374(5) . ? C24 N3 1.263(5) . ? C24 H14 0.9300 . ? C25 N3 1.472(5) . ? C25 C26 1.503(7) . ? C25 H24A 0.9700 . ? C25 H24B 0.9700 . ? C26 N4 1.483(5) . ? C26 H23A 0.9700 . ? C26 H23B 0.9700 . ? C27 N4 1.254(5) . ? C27 C28 1.461(6) . ? C27 H39 0.9300 . ? C28 C29 1.374(7) . ? C28 C33 1.425(7) . ? C29 C30 1.395(7) . ? C29 H55 0.9300 . ? C30 C31 1.339(8) . ? C30 H51 0.9300 . ? C31 C32 1.382(7) . ? C31 H70 0.9300 . ? C32 C33 1.390(6) . ? C32 H34 0.9300 . ? C33 O7 1.310(5) . ? C34 O9 1.429(5) . ? C34 H54A 0.9600 . ? C34 H54B 0.9600 . ? C34 H54C 0.9600 . ? C35 C40 1.369(6) . ? C35 O9 1.397(5) . ? C35 C36 1.416(6) . ? C36 O12 1.324(4) . ? C36 C37 1.384(6) . ? C37 C38 1.372(6) . ? C37 C41 1.485(6) . ? C38 C39 1.383(7) . ? C38 H46 0.9300 . ? C39 C40 1.363(7) . ? C39 H57 0.9300 . ? C40 H35 0.9300 . ? C41 N6 1.258(5) . ? C41 H17 0.9300 . ? C42 N6 1.459(5) . ? C42 C43 1.521(6) . ? C42 H28A 0.9700 . ? C42 H28B 0.9700 . ? C43 N5 1.474(5) . ? C43 H52A 0.9700 . ? C43 H52B 0.9700 . ? C44 N5 1.285(5) . ? C44 C45 1.403(6) . ? C44 H26 0.9300 . ? C45 C46 1.420(5) . ? C45 C50 1.420(6) . ? C46 C47 1.358(7) . ? C46 H33 0.9300 . ? C47 C48 1.401(7) . ? C47 H43 0.9300 . ? C48 C49 1.377(6) . ? C48 H44 0.9300 . ? C49 O10 1.360(5) . ? C49 C50 1.437(6) . ? C50 O11 1.333(4) . ? C51 O10 1.437(5) . ? C51 H53A 0.9600 . ? C51 H53B 0.9600 . ? C51 H53C 0.9600 . ? C52 H61 0.9300 . ? Cl1 O21 1.393(3) . ? Cl1 O20 1.401(3) . ? Cl1 O22 1.430(4) . ? Cl1 O23 1.506(4) . ? Cr1 O8 1.950(3) . ? Cr1 O7 1.955(3) . ? Cr1 O6 1.974(3) . ? Cr1 O19 1.978(3) . ? Cr1 N4 1.998(3) . ? Cr1 N3 2.024(4) . ? Mn1 O12 1.873(3) . ? Mn1 O11 1.874(3) . ? Mn1 N5 1.979(3) . ? Mn1 N6 1.988(3) . ? Mn1 O19 2.082(3) . ? Mn1 O18 2.426(3) . ? Mn2 O2 1.870(3) . ? Mn2 O3 1.873(3) . ? Mn2 N2 1.968(4) . ? Mn2 N1 2.002(4) . ? Mn2 O6 2.073(3) . ? Mn2 O5 2.393(3) . ? O5 H68A 0.8571 . ? O5 H68B 0.8568 . ? O6 H69 0.8895 . ? O14 H71A 0.8368 . ? O14 H71B 0.8399 . ? O15 H72A 0.8087 . ? O15 H72B 0.8614 . ? O16 H73A 0.8501 . ? O16 H73B 0.8499 . ? O18 H75A 0.8563 . ? O18 H75B 0.8569 . ? O19 H76 0.9002 . ? O25 H25A 0.8561 . ? O25 H25B 0.9238 . ? 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 C1 H62A 109.5 . . ? O1 C1 H62B 109.5 . . ? H62A C1 H62B 109.5 . . ? O1 C1 H62C 109.5 . . ? H62A C1 H62C 109.5 . . ? H62B C1 H62C 109.5 . . ? O1 C2 C3 122.9(5) . . ? O1 C2 C7 114.8(4) . . ? C3 C2 C7 122.3(5) . . ? C4 C3 C2 118.3(5) . . ? C4 C3 H50 120.8 . . ? C2 C3 H50 120.8 . . ? C3 C4 C5 122.3(5) . . ? C3 C4 H67 118.9 . . ? C5 C4 H67 118.9 . . ? C4 C5 C6 119.2(5) . . ? C4 C5 H66 120.4 . . ? C6 C5 H66 120.4 . . ? C7 C6 C5 122.1(5) . . ? C7 C6 C8 120.2(4) . . ? C5 C6 C8 117.6(4) . . ? O2 C7 C6 126.9(4) . . ? O2 C7 C2 117.2(4) . . ? C6 C7 C2 115.6(4) . . ? N2 C8 C6 123.1(4) . . ? N2 C8 H58 118.4 . . ? C6 C8 H58 118.4 . . ? C10 C9 N2 106.2(4) . . ? C10 C9 H65A 110.5 . . ? N2 C9 H65A 110.5 . . ? C10 C9 H65B 110.5 . . ? N2 C9 H65B 110.5 . . ? H65A C9 H65B 108.7 . . ? C9 C10 N1 114.4(4) . . ? C9 C10 H64A 108.7 . . ? N1 C10 H64A 108.7 . . ? C9 C10 H64B 108.7 . . ? N1 C10 H64B 108.7 . . ? H64A C10 H64B 107.6 . . ? N1 C11 C12 129.2(4) . . ? N1 C11 H42 115.4 . . ? C12 C11 H42 115.4 . . ? C11 C12 C13 119.2(5) . . ? C11 C12 C17 119.9(5) . . ? C13 C12 C17 120.9(5) . . ? C14 C13 C12 122.8(5) . . ? C14 C13 H60 118.6 . . ? C12 C13 H60 118.6 . . ? C13 C14 C15 118.8(5) . . ? C13 C14 H63 120.6 . . ? C15 C14 H63 120.6 . . ? C16 C15 C14 120.4(5) . . ? C16 C15 H56 119.8 . . ? C14 C15 H56 119.8 . . ? C15 C16 O4 123.6(4) . . ? C15 C16 C17 122.3(4) . . ? O4 C16 C17 114.1(4) . . ? O3 C17 C12 127.3(4) . . ? O3 C17 C16 117.9(4) . . ? C12 C17 C16 114.8(4) . . ? O4 C18 H69A 109.5 . . ? O4 C18 H69B 109.5 . . ? H69A C18 H69B 109.5 . . ? O4 C18 H69C 109.5 . . ? H69A C18 H69C 109.5 . . ? H69B C18 H69C 109.5 . . ? C20 C19 C23 120.4(5) . . ? C20 C19 H71 119.8 . . ? C23 C19 H71 119.8 . . ? C19 C20 C52 121.4(5) . . ? C19 C20 H72 119.3 . . ? C52 C20 H72 119.3 . . ? C22 C21 C52 122.7(5) . . ? C22 C21 H59 118.6 . . ? C52 C21 H59 118.6 . . ? C23 C22 C21 113.8(4) . . ? C23 C22 C24 127.5(4) . . ? C21 C22 C24 118.7(4) . . ? O8 C23 C22 122.9(4) . . ? O8 C23 C19 115.2(4) . . ? C22 C23 C19 121.8(4) . . ? N3 C24 C22 123.2(4) . . ? N3 C24 H14 118.4 . . ? C22 C24 H14 118.4 . . ? N3 C25 C26 109.2(4) . . ? N3 C25 H24A 109.8 . . ? C26 C25 H24A 109.8 . . ? N3 C25 H24B 109.8 . . ? C26 C25 H24B 109.8 . . ? H24A C25 H24B 108.3 . . ? N4 C26 C25 107.1(4) . . ? N4 C26 H23A 110.3 . . ? C25 C26 H23A 110.3 . . ? N4 C26 H23B 110.3 . . ? C25 C26 H23B 110.3 . . ? H23A C26 H23B 108.5 . . ? N4 C27 C28 126.1(4) . . ? N4 C27 H39 117.0 . . ? C28 C27 H39 117.0 . . ? C29 C28 C33 120.3(4) . . ? C29 C28 C27 118.2(4) . . ? C33 C28 C27 121.3(4) . . ? C28 C29 C30 122.1(5) . . ? C28 C29 H55 118.9 . . ? C30 C29 H55 118.9 . . ? C31 C30 C29 117.9(5) . . ? C31 C30 H51 121.1 . . ? C29 C30 H51 121.1 . . ? C30 C31 C32 121.4(5) . . ? C30 C31 H70 119.3 . . ? C32 C31 H70 119.3 . . ? C31 C32 C33 122.9(5) . . ? C31 C32 H34 118.5 . . ? C33 C32 H34 118.5 . . ? O7 C33 C32 120.1(4) . . ? O7 C33 C28 124.7(4) . . ? C32 C33 C28 115.2(4) . . ? O9 C34 H54A 109.5 . . ? O9 C34 H54B 109.5 . . ? H54A C34 H54B 109.5 . . ? O9 C34 H54C 109.5 . . ? H54A C34 H54C 109.5 . . ? H54B C34 H54C 109.5 . . ? C40 C35 O9 124.0(4) . . ? C40 C35 C36 122.9(4) . . ? O9 C35 C36 113.1(3) . . ? O12 C36 C37 127.1(3) . . ? O12 C36 C35 117.3(3) . . ? C37 C36 C35 115.5(3) . . ? C38 C37 C36 122.5(4) . . ? C38 C37 C41 117.2(4) . . ? C36 C37 C41 120.0(3) . . ? C37 C38 C39 119.1(4) . . ? C37 C38 H46 120.4 . . ? C39 C38 H46 120.4 . . ? C40 C39 C38 121.2(4) . . ? C40 C39 H57 119.4 . . ? C38 C39 H57 119.4 . . ? C39 C40 C35 118.5(4) . . ? C39 C40 H35 120.7 . . ? C35 C40 H35 120.7 . . ? N6 C41 C37 125.8(3) . . ? N6 C41 H17 117.1 . . ? C37 C41 H17 117.1 . . ? N6 C42 C43 109.5(3) . . ? N6 C42 H28A 109.8 . . ? C43 C42 H28A 109.8 . . ? N6 C42 H28B 109.8 . . ? C43 C42 H28B 109.8 . . ? H28A C42 H28B 108.2 . . ? N5 C43 C42 106.2(3) . . ? N5 C43 H52A 110.5 . . ? C42 C43 H52A 110.5 . . ? N5 C43 H52B 110.5 . . ? C42 C43 H52B 110.5 . . ? H52A C43 H52B 108.7 . . ? N5 C44 C45 125.8(4) . . ? N5 C44 H26 117.1 . . ? C45 C44 H26 117.1 . . ? C44 C45 C46 119.9(4) . . ? C44 C45 C50 122.0(3) . . ? C46 C45 C50 118.1(4) . . ? C47 C46 C45 120.8(4) . . ? C47 C46 H33 119.6 . . ? C45 C46 H33 119.6 . . ? C46 C47 C48 122.5(4) . . ? C46 C47 H43 118.8 . . ? C48 C47 H43 118.8 . . ? C49 C48 C47 118.4(4) . . ? C49 C48 H44 120.8 . . ? C47 C48 H44 120.8 . . ? O10 C49 C48 124.7(4) . . ? O10 C49 C50 114.1(3) . . ? C48 C49 C50 121.2(4) . . ? O11 C50 C45 124.4(3) . . ? O11 C50 C49 116.6(3) . . ? C45 C50 C49 119.0(3) . . ? O10 C51 H53A 109.5 . . ? O10 C51 H53B 109.5 . . ? H53A C51 H53B 109.5 . . ? O10 C51 H53C 109.5 . . ? H53A C51 H53C 109.5 . . ? H53B C51 H53C 109.5 . . ? C20 C52 C21 119.4(4) . . ? C20 C52 H61 120.3 . . ? C21 C52 H61 120.3 . . ? O21 Cl1 O20 112.6(2) . . ? O21 Cl1 O22 113.9(2) . . ? O20 Cl1 O22 112.9(2) . . ? O21 Cl1 O23 108.8(2) . . ? O20 Cl1 O23 103.1(2) . . ? O22 Cl1 O23 104.5(3) . . ? O8 Cr1 O7 95.97(13) . . ? O8 Cr1 O6 90.70(13) . . ? O7 Cr1 O6 88.76(12) . . ? O8 Cr1 O19 90.27(13) . . ? O7 Cr1 O19 89.18(12) . . ? O6 Cr1 O19 177.80(13) . . ? O8 Cr1 N4 173.20(13) . . ? O7 Cr1 N4 90.71(14) . . ? O6 Cr1 N4 88.13(13) . . ? O19 Cr1 N4 91.14(12) . . ? O8 Cr1 N3 90.80(14) . . ? O7 Cr1 N3 172.98(14) . . ? O6 Cr1 N3 93.05(14) . . ? O19 Cr1 N3 88.91(14) . . ? N4 Cr1 N3 82.58(14) . . ? O12 Mn1 O11 92.51(11) . . ? O12 Mn1 N5 170.46(13) . . ? O11 Mn1 N5 91.60(13) . . ? O12 Mn1 N6 91.99(12) . . ? O11 Mn1 N6 170.15(14) . . ? N5 Mn1 N6 82.68(14) . . ? O12 Mn1 O19 100.51(12) . . ? O11 Mn1 O19 94.81(12) . . ? N5 Mn1 O19 87.72(12) . . ? N6 Mn1 O19 92.97(12) . . ? O12 Mn1 O18 88.57(11) . . ? O11 Mn1 O18 87.23(11) . . ? N5 Mn1 O18 83.03(12) . . ? N6 Mn1 O18 84.13(12) . . ? O19 Mn1 O18 170.59(10) . . ? O2 Mn2 O3 93.04(14) . . ? O2 Mn2 N2 90.30(15) . . ? O3 Mn2 N2 171.74(15) . . ? O2 Mn2 N1 170.78(16) . . ? O3 Mn2 N1 91.65(15) . . ? N2 Mn2 N1 84.04(17) . . ? O2 Mn2 O6 97.17(13) . . ? O3 Mn2 O6 97.44(13) . . ? N2 Mn2 O6 89.63(14) . . ? N1 Mn2 O6 90.09(13) . . ? O2 Mn2 O5 86.11(12) . . ? O3 Mn2 O5 87.41(13) . . ? N2 Mn2 O5 85.29(14) . . ? N1 Mn2 O5 86.17(13) . . ? O6 Mn2 O5 173.97(11) . . ? C11 N1 C10 126.9(4) . . ? C11 N1 Mn2 124.5(3) . . ? C10 N1 Mn2 108.1(3) . . ? C8 N2 C9 116.9(4) . . ? C8 N2 Mn2 127.4(3) . . ? C9 N2 Mn2 115.6(3) . . ? C24 N3 C25 119.5(4) . . ? C24 N3 Cr1 128.4(3) . . ? C25 N3 Cr1 111.4(3) . . ? C27 N4 C26 120.3(4) . . ? C27 N4 Cr1 127.0(3) . . ? C26 N4 Cr1 112.2(3) . . ? C44 N5 C43 120.8(3) . . ? C44 N5 Mn1 124.7(3) . . ? C43 N5 Mn1 114.5(2) . . ? C41 N6 C42 122.0(3) . . ? C41 N6 Mn1 126.4(3) . . ? C42 N6 Mn1 111.6(3) . . ? C2 O1 C1 120.4(4) . . ? C7 O2 Mn2 126.1(3) . . ? C17 O3 Mn2 127.3(3) . . ? C16 O4 C18 122.0(4) . . ? Mn2 O5 H68A 103.3 . . ? Mn2 O5 H68B 127.5 . . ? H68A O5 H68B 110.1 . . ? Cr1 O6 Mn2 150.31(15) . . ? Cr1 O6 H69 102.8 . . ? Mn2 O6 H69 102.7 . . ? C33 O7 Cr1 126.0(3) . . ? C23 O8 Cr1 127.2(3) . . ? C35 O9 C34 118.2(3) . . ? C49 O10 C51 117.3(3) . . ? C50 O11 Mn1 124.5(2) . . ? C36 O12 Mn1 127.9(2) . . ? H71A O14 H71B 99.7 . . ? H72A O15 H72B 111.9 . . ? H73A O16 H73B 107.7 . . ? Mn1 O18 H75A 104.6 . . ? Mn1 O18 H75B 114.1 . . ? H75A O18 H75B 111.7 . . ? Cr1 O19 Mn1 148.03(14) . . ? Cr1 O19 H76 97.2 . . ? Mn1 O19 H76 114.5 . . ? H25A O25 H25B 103.3 . . ? 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 O1 C2 C3 C4 178.6(4) . . . . ? C7 C2 C3 C4 -4.0(7) . . . . ? C2 C3 C4 C5 1.4(8) . . . . ? C3 C4 C5 C6 -0.6(8) . . . . ? C4 C5 C6 C7 2.3(8) . . . . ? C4 C5 C6 C8 -173.3(5) . . . . ? C5 C6 C7 O2 -178.5(4) . . . . ? C8 C6 C7 O2 -3.0(7) . . . . ? C5 C6 C7 C2 -4.7(7) . . . . ? C8 C6 C7 C2 170.8(4) . . . . ? O1 C2 C7 O2 -2.4(5) . . . . ? C3 C2 C7 O2 -180.0(4) . . . . ? O1 C2 C7 C6 -176.9(4) . . . . ? C3 C2 C7 C6 5.5(6) . . . . ? C7 C6 C8 N2 9.7(7) . . . . ? C5 C6 C8 N2 -174.7(5) . . . . ? N2 C9 C10 N1 -37.7(6) . . . . ? N1 C11 C12 C13 -177.1(5) . . . . ? N1 C11 C12 C17 1.9(8) . . . . ? C11 C12 C13 C14 -179.1(5) . . . . ? C17 C12 C13 C14 1.9(7) . . . . ? C12 C13 C14 C15 -2.2(8) . . . . ? C13 C14 C15 C16 1.7(7) . . . . ? C14 C15 C16 O4 179.7(4) . . . . ? C14 C15 C16 C17 -0.9(7) . . . . ? C11 C12 C17 O3 1.4(7) . . . . ? C13 C12 C17 O3 -179.6(4) . . . . ? C11 C12 C17 C16 -180.0(4) . . . . ? C13 C12 C17 C16 -1.0(6) . . . . ? C15 C16 C17 O3 179.3(4) . . . . ? O4 C16 C17 O3 -1.2(5) . . . . ? C15 C16 C17 C12 0.6(6) . . . . ? O4 C16 C17 C12 -180.0(4) . . . . ? C23 C19 C20 C52 6.9(8) . . . . ? C52 C21 C22 C23 -3.0(6) . . . . ? C52 C21 C22 C24 177.6(4) . . . . ? C21 C22 C23 O8 179.5(4) . . . . ? C24 C22 C23 O8 -1.1(7) . . . . ? C21 C22 C23 C19 1.0(6) . . . . ? C24 C22 C23 C19 -179.7(4) . . . . ? C20 C19 C23 O8 178.5(4) . . . . ? C20 C19 C23 C22 -2.9(7) . . . . ? C23 C22 C24 N3 0.5(7) . . . . ? C21 C22 C24 N3 179.8(4) . . . . ? N3 C25 C26 N4 45.2(5) . . . . ? N4 C27 C28 C29 167.8(4) . . . . ? N4 C27 C28 C33 -8.6(7) . . . . ? C33 C28 C29 C30 4.2(7) . . . . ? C27 C28 C29 C30 -172.3(4) . . . . ? C28 C29 C30 C31 -1.7(8) . . . . ? C29 C30 C31 C32 -2.1(8) . . . . ? C30 C31 C32 C33 3.6(8) . . . . ? C31 C32 C33 O7 -179.8(4) . . . . ? C31 C32 C33 C28 -1.1(7) . . . . ? C29 C28 C33 O7 176.0(4) . . . . ? C27 C28 C33 O7 -7.7(7) . . . . ? C29 C28 C33 C32 -2.6(6) . . . . ? C27 C28 C33 C32 173.7(4) . . . . ? C40 C35 C36 O12 176.6(4) . . . . ? O9 C35 C36 O12 -1.5(5) . . . . ? C40 C35 C36 C37 -4.4(6) . . . . ? O9 C35 C36 C37 177.5(3) . . . . ? O12 C36 C37 C38 -178.9(4) . . . . ? C35 C36 C37 C38 2.2(6) . . . . ? O12 C36 C37 C41 -4.5(6) . . . . ? C35 C36 C37 C41 176.6(3) . . . . ? C36 C37 C38 C39 1.4(7) . . . . ? C41 C37 C38 C39 -173.1(4) . . . . ? C37 C38 C39 C40 -3.1(7) . . . . ? C38 C39 C40 C35 1.1(7) . . . . ? O9 C35 C40 C39 -179.2(4) . . . . ? C36 C35 C40 C39 2.8(7) . . . . ? C38 C37 C41 N6 178.0(4) . . . . ? C36 C37 C41 N6 3.4(6) . . . . ? N6 C42 C43 N5 -42.3(5) . . . . ? N5 C44 C45 C46 -169.6(4) . . . . ? N5 C44 C45 C50 11.2(7) . . . . ? C44 C45 C46 C47 179.9(4) . . . . ? C50 C45 C46 C47 -0.9(7) . . . . ? C45 C46 C47 C48 0.1(8) . . . . ? C46 C47 C48 C49 0.7(7) . . . . ? C47 C48 C49 O10 179.2(4) . . . . ? C47 C48 C49 C50 -0.8(6) . . . . ? C44 C45 C50 O11 0.0(6) . . . . ? C46 C45 C50 O11 -179.3(4) . . . . ? C44 C45 C50 C49 180.0(4) . . . . ? C46 C45 C50 C49 0.7(6) . . . . ? O10 C49 C50 O11 0.1(5) . . . . ? C48 C49 C50 O11 -179.9(4) . . . . ? O10 C49 C50 C45 -179.9(3) . . . . ? C48 C49 C50 C45 0.1(6) . . . . ? C19 C20 C52 C21 -8.8(8) . . . . ? C22 C21 C52 C20 6.9(7) . . . . ? C12 C11 N1 C10 -176.7(5) . . . . ? C12 C11 N1 Mn2 -5.9(7) . . . . ? C9 C10 N1 C11 -158.4(5) . . . . ? C9 C10 N1 Mn2 29.6(5) . . . . ? O2 Mn2 N1 C11 125.9(9) . . . . ? O3 Mn2 N1 C11 5.4(4) . . . . ? N2 Mn2 N1 C11 178.3(4) . . . . ? O6 Mn2 N1 C11 -92.1(4) . . . . ? O5 Mn2 N1 C11 92.7(4) . . . . ? O2 Mn2 N1 C10 -61.8(10) . . . . ? O3 Mn2 N1 C10 177.6(3) . . . . ? N2 Mn2 N1 C10 -9.4(3) . . . . ? O6 Mn2 N1 C10 80.2(3) . . . . ? O5 Mn2 N1 C10 -95.1(3) . . . . ? C6 C8 N2 C9 -175.1(5) . . . . ? C6 C8 N2 Mn2 6.1(7) . . . . ? C10 C9 N2 C8 -149.6(4) . . . . ? C10 C9 N2 Mn2 29.3(5) . . . . ? O2 Mn2 N2 C8 -19.9(4) . . . . ? O3 Mn2 N2 C8 -133.8(10) . . . . ? N1 Mn2 N2 C8 167.4(4) . . . . ? O6 Mn2 N2 C8 77.3(4) . . . . ? O5 Mn2 N2 C8 -106.0(4) . . . . ? O2 Mn2 N2 C9 161.4(4) . . . . ? O3 Mn2 N2 C9 47.5(12) . . . . ? N1 Mn2 N2 C9 -11.3(4) . . . . ? O6 Mn2 N2 C9 -101.5(4) . . . . ? O5 Mn2 N2 C9 75.3(4) . . . . ? C22 C24 N3 C25 170.3(4) . . . . ? C22 C24 N3 Cr1 0.9(6) . . . . ? C26 C25 N3 C24 155.4(4) . . . . ? C26 C25 N3 Cr1 -33.5(5) . . . . ? O8 Cr1 N3 C24 -1.1(4) . . . . ? O7 Cr1 N3 C24 163.3(10) . . . . ? O6 Cr1 N3 C24 -91.9(4) . . . . ? O19 Cr1 N3 C24 89.1(4) . . . . ? N4 Cr1 N3 C24 -179.6(4) . . . . ? O8 Cr1 N3 C25 -171.2(3) . . . . ? O7 Cr1 N3 C25 -6.8(14) . . . . ? O6 Cr1 N3 C25 98.0(3) . . . . ? O19 Cr1 N3 C25 -81.0(3) . . . . ? N4 Cr1 N3 C25 10.3(3) . . . . ? C28 C27 N4 C26 178.2(4) . . . . ? C28 C27 N4 Cr1 6.2(6) . . . . ? C25 C26 N4 C27 149.7(4) . . . . ? C25 C26 N4 Cr1 -37.2(4) . . . . ? O8 Cr1 N4 C27 174.9(10) . . . . ? O7 Cr1 N4 C27 6.0(4) . . . . ? O6 Cr1 N4 C27 94.7(4) . . . . ? O19 Cr1 N4 C27 -83.2(4) . . . . ? N3 Cr1 N4 C27 -172.0(4) . . . . ? O8 Cr1 N4 C26 2.3(13) . . . . ? O7 Cr1 N4 C26 -166.6(3) . . . . ? O6 Cr1 N4 C26 -77.8(3) . . . . ? O19 Cr1 N4 C26 104.2(3) . . . . ? N3 Cr1 N4 C26 15.5(3) . . . . ? C45 C44 N5 C43 -179.1(4) . . . . ? C45 C44 N5 Mn1 2.9(6) . . . . ? C42 C43 N5 C44 -148.1(4) . . . . ? C42 C43 N5 Mn1 30.1(4) . . . . ? O12 Mn1 N5 C44 -134.4(7) . . . . ? O11 Mn1 N5 C44 -18.9(3) . . . . ? N6 Mn1 N5 C44 169.2(4) . . . . ? O19 Mn1 N5 C44 75.9(3) . . . . ? O18 Mn1 N5 C44 -105.9(3) . . . . ? O12 Mn1 N5 C43 47.4(9) . . . . ? O11 Mn1 N5 C43 162.9(3) . . . . ? N6 Mn1 N5 C43 -9.0(3) . . . . ? O19 Mn1 N5 C43 -102.3(3) . . . . ? O18 Mn1 N5 C43 75.9(3) . . . . ? C37 C41 N6 C42 -176.1(4) . . . . ? C37 C41 N6 Mn1 4.5(6) . . . . ? C43 C42 N6 C41 -142.6(4) . . . . ? C43 C42 N6 Mn1 36.8(4) . . . . ? O12 Mn1 N6 C41 -8.5(4) . . . . ? O11 Mn1 N6 C41 108.7(7) . . . . ? N5 Mn1 N6 C41 163.5(4) . . . . ? O19 Mn1 N6 C41 -109.1(3) . . . . ? O18 Mn1 N6 C41 79.8(3) . . . . ? O12 Mn1 N6 C42 172.1(3) . . . . ? O11 Mn1 N6 C42 -70.8(8) . . . . ? N5 Mn1 N6 C42 -15.9(3) . . . . ? O19 Mn1 N6 C42 71.4(3) . . . . ? O18 Mn1 N6 C42 -99.6(3) . . . . ? C3 C2 O1 C1 3.5(6) . . . . ? C7 C2 O1 C1 -174.0(4) . . . . ? C6 C7 O2 Mn2 -19.7(6) . . . . ? C2 C7 O2 Mn2 166.5(3) . . . . ? O3 Mn2 O2 C7 -161.6(3) . . . . ? N2 Mn2 O2 C7 26.0(3) . . . . ? N1 Mn2 O2 C7 78.0(10) . . . . ? O6 Mn2 O2 C7 -63.7(3) . . . . ? O5 Mn2 O2 C7 111.2(3) . . . . ? C12 C17 O3 Mn2 0.1(6) . . . . ? C16 C17 O3 Mn2 -178.5(3) . . . . ? O2 Mn2 O3 C17 -174.8(3) . . . . ? N2 Mn2 O3 C17 -61.1(12) . . . . ? N1 Mn2 O3 C17 -2.7(3) . . . . ? O6 Mn2 O3 C17 87.6(3) . . . . ? O5 Mn2 O3 C17 -88.8(3) . . . . ? C15 C16 O4 C18 -3.9(6) . . . . ? C17 C16 O4 C18 176.6(4) . . . . ? O8 Cr1 O6 Mn2 -110.4(3) . . . . ? O7 Cr1 O6 Mn2 153.6(4) . . . . ? O19 Cr1 O6 Mn2 133(3) . . . . ? N4 Cr1 O6 Mn2 62.9(4) . . . . ? N3 Cr1 O6 Mn2 -19.6(4) . . . . ? O2 Mn2 O6 Cr1 -69.0(4) . . . . ? O3 Mn2 O6 Cr1 25.0(4) . . . . ? N2 Mn2 O6 Cr1 -159.3(4) . . . . ? N1 Mn2 O6 Cr1 116.7(4) . . . . ? O5 Mn2 O6 Cr1 168.3(10) . . . . ? C32 C33 O7 Cr1 -157.1(3) . . . . ? C28 C33 O7 Cr1 24.4(6) . . . . ? O8 Cr1 O7 C33 160.6(3) . . . . ? O6 Cr1 O7 C33 -108.8(3) . . . . ? O19 Cr1 O7 C33 70.4(3) . . . . ? N4 Cr1 O7 C33 -20.7(3) . . . . ? N3 Cr1 O7 C33 -3.8(14) . . . . ? C22 C23 O8 Cr1 0.4(6) . . . . ? C19 C23 O8 Cr1 179.1(3) . . . . ? O7 Cr1 O8 C23 -177.6(3) . . . . ? O6 Cr1 O8 C23 93.5(3) . . . . ? O19 Cr1 O8 C23 -88.4(3) . . . . ? N4 Cr1 O8 C23 13.5(13) . . . . ? N3 Cr1 O8 C23 0.5(3) . . . . ? C40 C35 O9 C34 -5.5(6) . . . . ? C36 C35 O9 C34 172.6(4) . . . . ? C48 C49 O10 C51 -2.8(6) . . . . ? C50 C49 O10 C51 177.2(4) . . . . ? C45 C50 O11 Mn1 -24.6(5) . . . . ? C49 C50 O11 Mn1 155.4(3) . . . . ? O12 Mn1 O11 C50 -159.7(3) . . . . ? N5 Mn1 O11 C50 28.9(3) . . . . ? N6 Mn1 O11 C50 83.2(8) . . . . ? O19 Mn1 O11 C50 -58.9(3) . . . . ? O18 Mn1 O11 C50 111.9(3) . . . . ? C37 C36 O12 Mn1 -2.8(5) . . . . ? C35 C36 O12 Mn1 176.1(3) . . . . ? O11 Mn1 O12 C36 -163.6(3) . . . . ? N5 Mn1 O12 C36 -48.2(9) . . . . ? N6 Mn1 O12 C36 7.7(3) . . . . ? O19 Mn1 O12 C36 101.1(3) . . . . ? O18 Mn1 O12 C36 -76.4(3) . . . . ? O8 Cr1 O19 Mn1 154.7(3) . . . . ? O7 Cr1 O19 Mn1 -109.3(3) . . . . ? O6 Cr1 O19 Mn1 -89(3) . . . . ? N4 Cr1 O19 Mn1 -18.6(3) . . . . ? N3 Cr1 O19 Mn1 63.9(3) . . . . ? O12 Mn1 O19 Cr1 7.4(3) . . . . ? O11 Mn1 O19 Cr1 -86.0(3) . . . . ? N5 Mn1 O19 Cr1 -177.4(3) . . . . ? N6 Mn1 O19 Cr1 100.0(3) . . . . ? O18 Mn1 O19 Cr1 171.8(5) . . . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.593 _refine_diff_density_min -0.688 _refine_diff_density_rms 0.087 data_2 _database_code_depnum_ccdc_archive 'CCDC 794893' #TrackingRef '4831_web_deposit_cif_file_0_Hong-BoZhou_1301196477.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H43 Cl Mn2 N4 O12' _chemical_formula_weight 869.07 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.886(4) _cell_length_b 23.749(6) _cell_length_c 14.729(3) _cell_angle_alpha 90.00 _cell_angle_beta 122.030(19) _cell_angle_gamma 90.00 _cell_volume 4117.9(18) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.402 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1800 _exptl_absorpt_coefficient_mu 0.741 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8364 _exptl_absorpt_correction_T_max 0.8660 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20341 _diffrn_reflns_av_R_equivalents 0.0580 _diffrn_reflns_av_sigmaI/netI 0.0813 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7228 _reflns_number_gt 4675 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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. ; _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^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7228 _refine_ls_number_parameters 536 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1083 _refine_ls_R_factor_gt 0.0664 _refine_ls_wR_factor_ref 0.1717 _refine_ls_wR_factor_gt 0.1590 _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_restrained_S_all 1.056 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 C1 C 1.1443(6) 0.9007(3) 1.0564(5) 0.0725(18) Uani 1 1 d . . . H1A H 1.0879 0.8808 1.0625 0.109 Uiso 1 1 calc R . . H1B H 1.1763 0.9302 1.1090 0.109 Uiso 1 1 calc R . . H1C H 1.2032 0.8751 1.0679 0.109 Uiso 1 1 calc R . . C2 C 1.0895(5) 0.9264(2) 0.9444(4) 0.0541(13) Uani 1 1 d . . . C3 C 1.0742(4) 0.9823(2) 0.9274(4) 0.0514(13) Uani 1 1 d . . . H3 H 1.0963 1.0052 0.9865 0.062 Uiso 1 1 calc R . . C4 C 1.0284(4) 1.0086(2) 0.8287(4) 0.0460(11) Uani 1 1 d . . . H4 H 1.0222 1.0476 0.8227 0.055 Uiso 1 1 calc R . . C5 C 0.9914(4) 0.9744(2) 0.7381(4) 0.0434(11) Uani 1 1 d . . . C6 C 1.0054(4) 0.9154(2) 0.7509(4) 0.0400(11) Uani 1 1 d . . . C7 C 1.0543(5) 0.8931(2) 0.8568(4) 0.0540(13) Uani 1 1 d . . . H7 H 1.0625 0.8543 0.8663 0.065 Uiso 1 1 calc R . . C8 C 0.9674(4) 0.8763(2) 0.6628(4) 0.0444(11) Uani 1 1 d . . . H8 H 0.9782 0.8380 0.6786 0.053 Uiso 1 1 calc R . . C9 C 0.8773(5) 0.8461(2) 0.4797(4) 0.0494(12) Uani 1 1 d . . . H9A H 0.9166 0.8107 0.5097 0.059 Uiso 1 1 calc R . . H9B H 0.7965 0.8400 0.4477 0.059 Uiso 1 1 calc R . . C10 C 0.9011(5) 0.8677(2) 0.3980(4) 0.0535(13) Uani 1 1 d . . . H10A H 0.9817 0.8655 0.4252 0.064 Uiso 1 1 calc R . . H10B H 0.8604 0.8456 0.3329 0.064 Uiso 1 1 calc R . . C11 C 0.8109(4) 0.9492(2) 0.2833(4) 0.0507(12) Uani 1 1 d . . . H11 H 0.7943 0.9259 0.2261 0.061 Uiso 1 1 calc R . . C12 C 0.7765(4) 1.0076(2) 0.2598(4) 0.0474(12) Uani 1 1 d . . . C13 C 0.8231(4) 1.0478(2) 0.3419(4) 0.0425(11) Uani 1 1 d . . . C14 C 0.7905(4) 1.1037(2) 0.3125(4) 0.0500(12) Uani 1 1 d . . . H14 H 0.8196 1.1315 0.3650 0.060 Uiso 1 1 calc R . . C15 C 0.7148(5) 1.1188(2) 0.2054(5) 0.0594(15) Uani 1 1 d . . . H15 H 0.6943 1.1563 0.1882 0.071 Uiso 1 1 calc R . . C16 C 0.6695(5) 1.0784(3) 0.1242(4) 0.0601(15) Uani 1 1 d . . . C17 C 0.7003(4) 1.0249(2) 0.1539(4) 0.0490(12) Uani 1 1 d . . . H17 H 0.6693 0.9974 0.1009 0.059 Uiso 1 1 calc R . . C18 C 0.5869(5) 1.0934(2) 0.0084(4) 0.0613(15) Uani 1 1 d . . . H18A H 0.5154 1.0752 -0.0162 0.092 Uiso 1 1 calc R . . H18B H 0.6166 1.0811 -0.0341 0.092 Uiso 1 1 calc R . . H18C H 0.5761 1.1335 0.0017 0.092 Uiso 1 1 calc R . . C19 C 0.3282(6) 1.1835(3) 0.0015(5) 0.0757(19) Uani 1 1 d . . . H19A H 0.2550 1.1736 -0.0588 0.113 Uiso 1 1 calc R . . H19B H 0.3807 1.1886 -0.0215 0.113 Uiso 1 1 calc R . . H19C H 0.3224 1.2179 0.0326 0.113 Uiso 1 1 calc R . . C20 C 0.3710(5) 1.1362(3) 0.0854(4) 0.0597(15) Uani 1 1 d . . . C21 C 0.3287(5) 1.0826(2) 0.0619(4) 0.0544(13) Uani 1 1 d . . . H21 H 0.2719 1.0744 -0.0083 0.065 Uiso 1 1 calc R . . C22 C 0.3652(4) 1.0408(2) 0.1358(4) 0.0510(13) Uani 1 1 d . . . H22 H 0.3307 1.0056 0.1162 0.061 Uiso 1 1 calc R . . C23 C 0.4553(4) 1.0503(2) 0.2422(3) 0.0404(11) Uani 1 1 d . . . C24 C 0.5028(4) 1.1031(2) 0.2682(4) 0.0456(12) Uani 1 1 d . . . C25 C 0.4603(5) 1.1455(2) 0.1882(4) 0.0547(14) Uani 1 1 d . . . H25 H 0.4941 1.1809 0.2060 0.066 Uiso 1 1 calc R . . C26 C 0.5981(4) 1.1187(2) 0.3741(4) 0.0444(11) Uani 1 1 d . . . H26 H 0.6270 1.1551 0.3841 0.053 Uiso 1 1 calc R . . C27 C 0.7466(4) 1.1044(2) 0.5560(4) 0.0471(12) Uani 1 1 d . . . H27A H 0.7490 1.1452 0.5600 0.057 Uiso 1 1 calc R . . H27B H 0.8154 1.0910 0.5614 0.057 Uiso 1 1 calc R . . C28 C 0.7347(4) 1.0797(2) 0.6440(4) 0.0446(11) Uani 1 1 d . . . H28A H 0.8060 1.0829 0.7122 0.054 Uiso 1 1 calc R . . H28B H 0.6768 1.0999 0.6488 0.054 Uiso 1 1 calc R . . C29 C 0.7363(4) 0.9814(2) 0.6864(4) 0.0431(11) Uani 1 1 d . . . H29 H 0.7887 0.9910 0.7572 0.052 Uiso 1 1 calc R . . C30 C 0.7021(4) 0.9243(2) 0.6648(4) 0.0417(11) Uani 1 1 d . . . C31 C 0.7643(4) 0.8846(2) 0.7473(4) 0.0496(13) Uani 1 1 d . . . H31 H 0.8244 0.8969 0.8131 0.060 Uiso 1 1 calc R . . C32 C 0.7379(5) 0.8272(2) 0.7326(5) 0.0567(14) Uani 1 1 d . . . C33 C 0.8034(5) 0.7860(3) 0.8234(5) 0.0690(17) Uani 1 1 d . . . H33A H 0.8534 0.8063 0.8882 0.104 Uiso 1 1 calc R . . H33B H 0.8471 0.7615 0.8070 0.104 Uiso 1 1 calc R . . H33C H 0.7513 0.7641 0.8328 0.104 Uiso 1 1 calc R . . C34 C 0.6497(5) 0.8109(2) 0.6358(5) 0.0621(16) Uani 1 1 d . . . H34 H 0.6307 0.7729 0.6234 0.075 Uiso 1 1 calc R . . C35 C 0.5869(5) 0.8495(2) 0.5544(5) 0.0612(15) Uani 1 1 d . . . H35 H 0.5264 0.8368 0.4891 0.073 Uiso 1 1 calc R . . C36 C 0.6117(4) 0.9060(2) 0.5679(4) 0.0456(12) Uani 1 1 d . . . Cl1 Cl 0.03527(16) 0.79218(7) 0.21657(13) 0.0722(5) Uani 1 1 d . . . Mn1 Mn 0.59956(6) 1.00781(3) 0.46048(5) 0.0360(2) Uani 1 1 d . . . Mn2 Mn 0.89300(6) 0.96799(3) 0.50739(6) 0.0397(2) Uani 1 1 d . . . N1 N 0.6439(3) 1.08491(16) 0.4540(3) 0.0399(9) Uani 1 1 d . . . N2 N 0.7026(3) 1.02001(17) 0.6190(3) 0.0432(9) Uani 1 1 d . . . N3 N 0.8620(3) 0.92750(16) 0.3763(3) 0.0425(9) Uani 1 1 d . . . N4 N 0.9202(3) 0.89089(15) 0.5653(3) 0.0424(9) Uani 1 1 d . . . O1 O 0.9469(3) 0.99967(12) 0.6430(2) 0.0421(7) Uani 1 1 d . . . O2 O 0.8974(3) 1.03750(13) 0.4450(2) 0.0453(8) Uani 1 1 d . . . O3 O 0.7240(3) 0.96704(15) 0.4468(3) 0.0492(8) Uani 1 1 d . . . H100 H 0.6902 0.9372 0.4055 0.074 Uiso 1 1 d R . . O4 O 0.5417(3) 0.94203(13) 0.4893(2) 0.0453(8) Uani 1 1 d . . . O5 O 0.4871(3) 1.00840(14) 0.3121(2) 0.0469(8) Uani 1 1 d . . . O8 O 0.000(3) 0.8475(15) 0.227(2) 0.076(6) Uani 0.49 1 d P A 2 O9 O 0.0356(11) 0.7564(4) 0.2932(10) 0.083(3) Uani 0.49 1 d P A 2 O10 O -0.0229(10) 0.7744(4) 0.1105(7) 0.080(3) Uani 0.49 1 d P A 2 O11 O 0.1567(9) 0.7959(4) 0.2525(8) 0.081(3) Uani 0.49 1 d P A 2 O8' O 0.027(3) 0.8481(15) 0.212(2) 0.076(5) Uani 0.51 1 d P A 1 O9' O 0.1145(10) 0.7648(5) 0.3211(8) 0.085(3) Uani 0.51 1 d P A 1 O10' O -0.0792(8) 0.7660(4) 0.1776(7) 0.079(2) Uani 0.51 1 d P A 1 O11' O 0.0662(10) 0.7686(4) 0.1440(8) 0.082(3) Uani 0.51 1 d P A 1 O20 O 0.5181(11) 0.8892(5) 0.2738(9) 0.255(6) Uani 1 1 d . . . H20A H 0.5336 0.9010 0.3346 0.306 Uiso 1 1 d R . . H2OB H 0.5059 0.9178 0.2344 0.306 Uiso 1 1 d R . . O21 O 0.444(2) 0.7917(11) 0.210(2) 0.62(3) Uani 1 1 d . . . H21A H 0.4373 0.7602 0.2336 0.747 Uiso 1 1 d R . . H21B H 0.4099 0.7894 0.1424 0.747 Uiso 1 1 d R . . O22 O 0.640(2) 0.2370(16) 0.0207(18) 0.61(2) Uani 1 1 d . . . H22B H 0.5818 0.2414 0.0269 0.726 Uiso 1 1 d R . . H22A H 0.6505 0.2701 0.0055 0.726 Uiso 1 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 C1 0.097(5) 0.089(5) 0.048(3) 0.015(3) 0.050(3) 0.001(4) C2 0.061(3) 0.051(3) 0.040(3) 0.007(2) 0.020(3) 0.004(3) C3 0.055(3) 0.057(3) 0.033(2) -0.001(2) 0.017(2) 0.003(2) C4 0.045(3) 0.053(3) 0.037(3) -0.005(2) 0.020(2) -0.001(2) C5 0.048(3) 0.044(3) 0.041(3) -0.001(2) 0.026(2) -0.003(2) C6 0.038(3) 0.042(3) 0.041(3) 0.003(2) 0.022(2) 0.001(2) C7 0.066(3) 0.055(3) 0.044(3) 0.008(2) 0.032(3) 0.006(3) C8 0.049(3) 0.034(3) 0.043(3) 0.002(2) 0.020(2) 0.008(2) C9 0.064(3) 0.037(3) 0.039(3) 0.000(2) 0.021(2) -0.003(2) C10 0.071(4) 0.044(3) 0.045(3) -0.010(2) 0.030(3) -0.001(3) C11 0.055(3) 0.061(3) 0.036(3) -0.004(2) 0.024(2) 0.002(2) C12 0.046(3) 0.066(3) 0.038(3) 0.008(2) 0.027(2) 0.000(2) C13 0.041(3) 0.047(3) 0.037(3) 0.006(2) 0.020(2) -0.007(2) C14 0.048(3) 0.058(3) 0.048(3) 0.008(2) 0.028(2) 0.011(2) C15 0.065(4) 0.056(3) 0.059(3) 0.021(3) 0.035(3) 0.028(3) C16 0.060(3) 0.077(4) 0.047(3) 0.020(3) 0.030(3) 0.020(3) C17 0.052(3) 0.058(3) 0.034(3) 0.006(2) 0.021(2) 0.010(2) C18 0.065(4) 0.061(4) 0.049(3) 0.026(3) 0.024(3) 0.027(3) C19 0.076(4) 0.088(5) 0.063(4) 0.039(3) 0.036(3) 0.010(3) C20 0.073(4) 0.071(4) 0.043(3) 0.014(3) 0.036(3) 0.020(3) C21 0.054(3) 0.068(4) 0.034(3) 0.011(2) 0.018(2) 0.013(3) C22 0.052(3) 0.065(3) 0.032(3) 0.004(2) 0.020(2) 0.005(2) C23 0.032(2) 0.056(3) 0.032(2) 0.010(2) 0.017(2) 0.005(2) C24 0.050(3) 0.056(3) 0.046(3) 0.006(2) 0.035(2) 0.006(2) C25 0.058(3) 0.055(3) 0.050(3) 0.015(2) 0.027(3) 0.004(3) C26 0.046(3) 0.047(3) 0.045(3) 0.003(2) 0.028(2) -0.001(2) C27 0.053(3) 0.030(2) 0.055(3) 0.007(2) 0.026(2) 0.005(2) C28 0.047(3) 0.047(3) 0.035(2) -0.010(2) 0.019(2) -0.004(2) C29 0.040(2) 0.055(3) 0.035(2) 0.014(2) 0.020(2) 0.012(2) C30 0.035(2) 0.053(3) 0.046(3) 0.014(2) 0.028(2) 0.023(2) C31 0.054(3) 0.058(3) 0.044(3) 0.015(2) 0.031(2) 0.019(2) C32 0.072(4) 0.054(3) 0.059(3) 0.017(3) 0.045(3) 0.018(3) C33 0.073(4) 0.067(4) 0.072(4) 0.029(3) 0.042(3) 0.043(3) C34 0.090(4) 0.044(3) 0.058(4) 0.003(3) 0.043(3) 0.020(3) C35 0.076(4) 0.049(3) 0.052(3) 0.011(2) 0.029(3) 0.013(3) C36 0.046(3) 0.049(3) 0.045(3) 0.012(2) 0.026(2) 0.011(2) Cl1 0.1014(13) 0.0566(9) 0.0698(10) -0.0138(7) 0.0531(10) -0.0243(8) Mn1 0.0365(4) 0.0406(4) 0.0286(3) 0.0047(3) 0.0156(3) -0.0017(3) Mn2 0.0537(4) 0.0331(4) 0.0400(4) -0.0014(3) 0.0301(3) -0.0007(3) N1 0.045(2) 0.040(2) 0.037(2) 0.0011(17) 0.0232(18) -0.0061(17) N2 0.052(2) 0.047(2) 0.032(2) 0.0033(17) 0.0228(18) 0.0000(18) N3 0.059(2) 0.040(2) 0.036(2) -0.0077(17) 0.0299(19) -0.0071(19) N4 0.062(3) 0.032(2) 0.039(2) 0.0052(16) 0.031(2) -0.0022(18) O1 0.066(2) 0.0290(16) 0.0354(16) -0.0033(13) 0.0292(15) 0.0025(14) O2 0.071(2) 0.0303(17) 0.0330(17) 0.0047(13) 0.0266(16) -0.0043(14) O3 0.0490(19) 0.055(2) 0.048(2) -0.0124(16) 0.0288(16) -0.0060(16) O4 0.055(2) 0.0354(17) 0.0443(18) 0.0130(14) 0.0259(16) 0.0008(15) O5 0.052(2) 0.0444(19) 0.0367(17) 0.0072(14) 0.0180(15) -0.0007(15) O8 0.124(16) 0.062(7) 0.066(10) -0.017(6) 0.067(8) -0.028(9) O9 0.106(8) 0.052(6) 0.100(8) 0.009(5) 0.061(8) -0.010(6) O10 0.097(8) 0.073(6) 0.054(6) -0.012(4) 0.030(6) -0.006(6) O11 0.104(7) 0.072(6) 0.082(6) -0.003(5) 0.058(6) -0.004(5) O8' 0.114(15) 0.069(8) 0.060(9) -0.007(6) 0.057(8) -0.011(9) O9' 0.109(8) 0.086(7) 0.071(7) -0.005(5) 0.056(7) -0.020(7) O10' 0.087(6) 0.070(6) 0.076(6) 0.004(4) 0.041(5) -0.020(5) O11' 0.089(7) 0.072(6) 0.076(6) -0.011(5) 0.039(6) -0.023(6) O20 0.358(16) 0.205(11) 0.175(10) -0.031(8) 0.123(10) 0.026(10) O21 0.60(4) 0.53(4) 0.44(3) -0.23(3) 0.07(3) 0.19(3) O22 0.52(4) 1.02(7) 0.42(3) -0.11(4) 0.35(3) -0.15(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 C1 C2 1.530(7) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 C3 1.347(7) . ? C2 C7 1.364(7) . ? C3 C4 1.386(7) . ? C3 H3 0.9300 . ? C4 C5 1.406(7) . ? C4 H4 0.9300 . ? C5 O1 1.336(6) . ? C5 C6 1.413(7) . ? C6 C7 1.432(7) . ? C6 C8 1.449(7) . ? C7 H7 0.9300 . ? C8 N4 1.270(6) . ? C8 H8 0.9300 . ? C9 C10 1.497(7) . ? C9 N4 1.511(6) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 N3 1.494(6) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 N3 1.271(6) . ? C11 C12 1.447(7) . ? C11 H11 0.9300 . ? C12 C13 1.402(7) . ? C12 C17 1.404(6) . ? C13 O2 1.330(5) . ? C13 C14 1.395(7) . ? C14 C15 1.400(7) . ? C14 H14 0.9300 . ? C15 C16 1.395(8) . ? C15 H15 0.9300 . ? C16 C17 1.337(8) . ? C16 C18 1.510(7) . ? C17 H17 0.9300 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 C20 1.536(7) . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 C21 1.368(8) . ? C20 C25 1.374(8) . ? C21 C22 1.358(7) . ? C21 H21 0.9300 . ? C22 C23 1.411(6) . ? C22 H22 0.9300 . ? C23 O5 1.327(5) . ? C23 C24 1.375(7) . ? C24 C25 1.419(7) . ? C24 C26 1.460(7) . ? C25 H25 0.9300 . ? C26 N1 1.281(6) . ? C26 H26 0.9300 . ? C27 N1 1.494(6) . ? C27 C28 1.509(7) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 N2 1.472(6) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 N2 1.245(6) . ? C29 C30 1.417(7) . ? C29 H29 0.9300 . ? C30 C36 1.379(7) . ? C30 C31 1.414(6) . ? C31 C32 1.397(8) . ? C31 H31 0.9300 . ? C32 C34 1.354(8) . ? C32 C33 1.511(7) . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C34 C35 1.390(7) . ? C34 H34 0.9300 . ? C35 C36 1.373(8) . ? C35 H35 0.9300 . ? C36 O4 1.350(5) . ? Cl1 O8' 1.33(3) . ? Cl1 O10 1.390(9) . ? Cl1 O9 1.411(10) . ? Cl1 O8 1.44(3) . ? Cl1 O11' 1.460(11) . ? Cl1 O11 1.479(10) . ? Cl1 O9' 1.486(11) . ? Cl1 O10' 1.508(9) . ? Mn1 O5 1.896(3) . ? Mn1 O4 1.904(3) . ? Mn1 N1 1.950(4) . ? Mn1 N2 2.010(4) . ? Mn1 O3 2.082(3) . ? Mn2 O1 1.879(3) . ? Mn2 O2 1.906(3) . ? Mn2 N4 1.970(4) . ? Mn2 N3 1.989(4) . ? Mn2 O3 2.021(3) . ? O3 H100 0.8881 . ? O20 H20A 0.8500 . ? O20 H2OB 0.8500 . ? O21 H21A 0.8500 . ? O21 H21B 0.8500 . ? O22 H22B 0.8636 . ? O22 H22A 0.8515 . ? 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 C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 C7 117.0(5) . . ? C3 C2 C1 122.2(5) . . ? C7 C2 C1 120.8(5) . . ? C2 C3 C4 125.3(5) . . ? C2 C3 H3 117.4 . . ? C4 C3 H3 117.4 . . ? C3 C4 C5 118.0(5) . . ? C3 C4 H4 121.0 . . ? C5 C4 H4 121.0 . . ? O1 C5 C4 118.0(4) . . ? O1 C5 C6 122.6(4) . . ? C4 C5 C6 119.4(4) . . ? C5 C6 C7 117.6(4) . . ? C5 C6 C8 123.9(4) . . ? C7 C6 C8 118.4(4) . . ? C2 C7 C6 122.7(5) . . ? C2 C7 H7 118.6 . . ? C6 C7 H7 118.6 . . ? N4 C8 C6 124.2(4) . . ? N4 C8 H8 117.9 . . ? C6 C8 H8 117.9 . . ? C10 C9 N4 105.8(4) . . ? C10 C9 H9A 110.6 . . ? N4 C9 H9A 110.6 . . ? C10 C9 H9B 110.6 . . ? N4 C9 H9B 110.6 . . ? H9A C9 H9B 108.7 . . ? N3 C10 C9 106.8(4) . . ? N3 C10 H10A 110.4 . . ? C9 C10 H10A 110.4 . . ? N3 C10 H10B 110.4 . . ? C9 C10 H10B 110.4 . . ? H10A C10 H10B 108.6 . . ? N3 C11 C12 124.8(5) . . ? N3 C11 H11 117.6 . . ? C12 C11 H11 117.6 . . ? C13 C12 C17 119.3(5) . . ? C13 C12 C11 120.3(4) . . ? C17 C12 C11 120.4(5) . . ? O2 C13 C14 117.3(4) . . ? O2 C13 C12 125.7(4) . . ? C14 C13 C12 117.1(4) . . ? C13 C14 C15 121.3(5) . . ? C13 C14 H14 119.4 . . ? C15 C14 H14 119.4 . . ? C16 C15 C14 121.2(5) . . ? C16 C15 H15 119.4 . . ? C14 C15 H15 119.4 . . ? C17 C16 C15 116.9(5) . . ? C17 C16 C18 120.9(6) . . ? C15 C16 C18 122.3(5) . . ? C16 C17 C12 124.3(5) . . ? C16 C17 H17 117.9 . . ? C12 C17 H17 117.9 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 H19A 109.5 . . ? C20 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C20 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C21 C20 C25 116.3(5) . . ? C21 C20 C19 123.1(5) . . ? C25 C20 C19 120.4(6) . . ? C22 C21 C20 123.4(5) . . ? C22 C21 H21 118.3 . . ? C20 C21 H21 118.3 . . ? C21 C22 C23 120.5(5) . . ? C21 C22 H22 119.7 . . ? C23 C22 H22 119.7 . . ? O5 C23 C24 123.7(4) . . ? O5 C23 C22 118.4(5) . . ? C24 C23 C22 117.9(4) . . ? C23 C24 C25 119.3(5) . . ? C23 C24 C26 123.9(4) . . ? C25 C24 C26 116.7(5) . . ? C20 C25 C24 122.4(5) . . ? C20 C25 H25 118.8 . . ? C24 C25 H25 118.8 . . ? N1 C26 C24 123.4(5) . . ? N1 C26 H26 118.3 . . ? C24 C26 H26 118.3 . . ? N1 C27 C28 105.2(4) . . ? N1 C27 H27A 110.7 . . ? C28 C27 H27A 110.7 . . ? N1 C27 H27B 110.7 . . ? C28 C27 H27B 110.7 . . ? H27A C27 H27B 108.8 . . ? N2 C28 C27 108.5(4) . . ? N2 C28 H28A 110.0 . . ? C27 C28 H28A 110.0 . . ? N2 C28 H28B 110.0 . . ? C27 C28 H28B 110.0 . . ? H28A C28 H28B 108.4 . . ? N2 C29 C30 125.9(5) . . ? N2 C29 H29 117.0 . . ? C30 C29 H29 117.0 . . ? C36 C30 C31 119.0(5) . . ? C36 C30 C29 123.1(4) . . ? C31 C30 C29 117.9(5) . . ? C32 C31 C30 121.8(5) . . ? C32 C31 H31 119.1 . . ? C30 C31 H31 119.1 . . ? C34 C32 C31 117.3(5) . . ? C34 C32 C33 122.0(6) . . ? C31 C32 C33 120.6(6) . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C32 C34 C35 121.5(6) . . ? C32 C34 H34 119.3 . . ? C35 C34 H34 119.3 . . ? C36 C35 C34 121.8(6) . . ? C36 C35 H35 119.1 . . ? C34 C35 H35 119.1 . . ? O4 C36 C35 118.9(5) . . ? O4 C36 C30 122.3(5) . . ? C35 C36 C30 118.6(5) . . ? O8' Cl1 O10 105.4(13) . . ? O8' Cl1 O9 126.9(9) . . ? O10 Cl1 O9 118.0(7) . . ? O8' Cl1 O8 21.3(12) . . ? O10 Cl1 O8 111.6(14) . . ? O9 Cl1 O8 108.7(10) . . ? O8' Cl1 O11' 113.8(8) . . ? O10 Cl1 O11' 44.1(5) . . ? O9 Cl1 O11' 118.5(6) . . ? O8 Cl1 O11' 132.8(9) . . ? O8' Cl1 O11 90.8(13) . . ? O10 Cl1 O11 107.0(6) . . ? O9 Cl1 O11 103.3(7) . . ? O8 Cl1 O11 107.4(12) . . ? O11' Cl1 O11 64.0(5) . . ? O8' Cl1 O9' 118.9(14) . . ? O10 Cl1 O9' 134.6(6) . . ? O9 Cl1 O9' 38.8(5) . . ? O8 Cl1 O9' 113.4(13) . . ? O11' Cl1 O9' 104.3(6) . . ? O11 Cl1 O9' 65.0(6) . . ? O8' Cl1 O10' 110.1(13) . . ? O10 Cl1 O10' 65.2(6) . . ? O9 Cl1 O10' 67.2(6) . . ? O8 Cl1 O10' 93.7(12) . . ? O11' Cl1 O10' 102.9(5) . . ? O11 Cl1 O10' 158.9(5) . . ? O9' Cl1 O10' 105.4(6) . . ? O5 Mn1 O4 94.36(14) . . ? O5 Mn1 N1 91.44(15) . . ? O4 Mn1 N1 164.25(16) . . ? O5 Mn1 N2 169.02(16) . . ? O4 Mn1 N2 89.08(15) . . ? N1 Mn1 N2 82.69(16) . . ? O5 Mn1 O3 96.31(14) . . ? O4 Mn1 O3 96.29(14) . . ? N1 Mn1 O3 97.61(16) . . ? N2 Mn1 O3 93.67(15) . . ? O1 Mn2 O2 93.95(13) . . ? O1 Mn2 N4 91.99(15) . . ? O2 Mn2 N4 165.03(17) . . ? O1 Mn2 N3 169.93(16) . . ? O2 Mn2 N3 89.82(15) . . ? N4 Mn2 N3 82.20(16) . . ? O1 Mn2 O3 100.88(15) . . ? O2 Mn2 O3 97.10(15) . . ? N4 Mn2 O3 95.25(16) . . ? N3 Mn2 O3 87.89(15) . . ? C26 N1 C27 118.3(4) . . ? C26 N1 Mn1 128.2(3) . . ? C27 N1 Mn1 113.5(3) . . ? C29 N2 C28 125.0(4) . . ? C29 N2 Mn1 123.7(4) . . ? C28 N2 Mn1 111.3(3) . . ? C11 N3 C10 123.3(4) . . ? C11 N3 Mn2 124.0(4) . . ? C10 N3 Mn2 112.6(3) . . ? C8 N4 C9 119.3(4) . . ? C8 N4 Mn2 127.5(3) . . ? C9 N4 Mn2 113.2(3) . . ? C5 O1 Mn2 129.5(3) . . ? C13 O2 Mn2 120.4(3) . . ? Mn2 O3 Mn1 141.37(18) . . ? Mn2 O3 H100 112.3 . . ? Mn1 O3 H100 105.8 . . ? C36 O4 Mn1 120.9(3) . . ? C23 O5 Mn1 129.2(3) . . ? H20A O20 H2OB 107.7 . . ? H21A O21 H21B 107.7 . . ? H22B O22 H22A 102.7 . . ? 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 C7 C2 C3 C4 -1.6(9) . . . . ? C1 C2 C3 C4 178.0(5) . . . . ? C2 C3 C4 C5 1.9(8) . . . . ? C3 C4 C5 O1 179.8(4) . . . . ? C3 C4 C5 C6 -2.0(7) . . . . ? O1 C5 C6 C7 179.9(5) . . . . ? C4 C5 C6 C7 1.7(7) . . . . ? O1 C5 C6 C8 -3.8(7) . . . . ? C4 C5 C6 C8 178.0(5) . . . . ? C3 C2 C7 C6 1.3(9) . . . . ? C1 C2 C7 C6 -178.2(5) . . . . ? C5 C6 C7 C2 -1.4(8) . . . . ? C8 C6 C7 C2 -178.0(5) . . . . ? C5 C6 C8 N4 1.9(8) . . . . ? C7 C6 C8 N4 178.1(5) . . . . ? N4 C9 C10 N3 -46.6(5) . . . . ? N3 C11 C12 C13 16.5(8) . . . . ? N3 C11 C12 C17 -166.6(5) . . . . ? C17 C12 C13 O2 -178.8(5) . . . . ? C11 C12 C13 O2 -1.8(8) . . . . ? C17 C12 C13 C14 -0.2(7) . . . . ? C11 C12 C13 C14 176.7(5) . . . . ? O2 C13 C14 C15 178.5(5) . . . . ? C12 C13 C14 C15 -0.2(7) . . . . ? C13 C14 C15 C16 -0.2(8) . . . . ? C14 C15 C16 C17 1.1(9) . . . . ? C14 C15 C16 C18 179.4(5) . . . . ? C15 C16 C17 C12 -1.6(8) . . . . ? C18 C16 C17 C12 -180.0(5) . . . . ? C13 C12 C17 C16 1.2(8) . . . . ? C11 C12 C17 C16 -175.7(5) . . . . ? C25 C20 C21 C22 4.6(9) . . . . ? C19 C20 C21 C22 -179.3(6) . . . . ? C20 C21 C22 C23 -3.4(9) . . . . ? C21 C22 C23 O5 179.1(5) . . . . ? C21 C22 C23 C24 1.0(7) . . . . ? O5 C23 C24 C25 -178.1(5) . . . . ? C22 C23 C24 C25 -0.1(7) . . . . ? O5 C23 C24 C26 3.5(7) . . . . ? C22 C23 C24 C26 -178.5(4) . . . . ? C21 C20 C25 C24 -3.6(8) . . . . ? C19 C20 C25 C24 -179.8(5) . . . . ? C23 C24 C25 C20 1.5(8) . . . . ? C26 C24 C25 C20 -180.0(5) . . . . ? C23 C24 C26 N1 -2.4(8) . . . . ? C25 C24 C26 N1 179.1(5) . . . . ? N1 C27 C28 N2 46.2(5) . . . . ? N2 C29 C30 C36 -11.4(8) . . . . ? N2 C29 C30 C31 168.6(5) . . . . ? C36 C30 C31 C32 1.1(7) . . . . ? C29 C30 C31 C32 -178.9(5) . . . . ? C30 C31 C32 C34 -0.1(8) . . . . ? C30 C31 C32 C33 -177.9(5) . . . . ? C31 C32 C34 C35 -0.7(9) . . . . ? C33 C32 C34 C35 177.1(6) . . . . ? C32 C34 C35 C36 0.5(10) . . . . ? C34 C35 C36 O4 -174.3(5) . . . . ? C34 C35 C36 C30 0.4(9) . . . . ? C31 C30 C36 O4 173.3(4) . . . . ? C29 C30 C36 O4 -6.7(7) . . . . ? C31 C30 C36 C35 -1.2(7) . . . . ? C29 C30 C36 C35 178.7(5) . . . . ? C24 C26 N1 C27 175.3(4) . . . . ? C24 C26 N1 Mn1 -2.7(7) . . . . ? C28 C27 N1 C26 143.3(4) . . . . ? C28 C27 N1 Mn1 -38.4(4) . . . . ? O5 Mn1 N1 C26 4.8(4) . . . . ? O4 Mn1 N1 C26 -106.8(6) . . . . ? N2 Mn1 N1 C26 -165.8(4) . . . . ? O3 Mn1 N1 C26 101.4(4) . . . . ? O5 Mn1 N1 C27 -173.2(3) . . . . ? O4 Mn1 N1 C27 75.1(7) . . . . ? N2 Mn1 N1 C27 16.1(3) . . . . ? O3 Mn1 N1 C27 -76.7(3) . . . . ? C30 C29 N2 C28 176.6(4) . . . . ? C30 C29 N2 Mn1 -5.2(7) . . . . ? C27 C28 N2 C29 143.2(5) . . . . ? C27 C28 N2 Mn1 -35.2(5) . . . . ? O5 Mn1 N2 C29 134.5(7) . . . . ? O4 Mn1 N2 C29 26.1(4) . . . . ? N1 Mn1 N2 C29 -167.4(4) . . . . ? O3 Mn1 N2 C29 -70.2(4) . . . . ? O5 Mn1 N2 C28 -47.1(9) . . . . ? O4 Mn1 N2 C28 -155.5(3) . . . . ? N1 Mn1 N2 C28 11.1(3) . . . . ? O3 Mn1 N2 C28 108.3(3) . . . . ? C12 C11 N3 C10 -177.0(5) . . . . ? C12 C11 N3 Mn2 5.7(8) . . . . ? C9 C10 N3 C11 -139.8(5) . . . . ? C9 C10 N3 Mn2 37.7(5) . . . . ? O1 Mn2 N3 C11 -140.8(8) . . . . ? O2 Mn2 N3 C11 -28.7(4) . . . . ? N4 Mn2 N3 C11 164.0(5) . . . . ? O3 Mn2 N3 C11 68.4(4) . . . . ? O1 Mn2 N3 C10 41.6(10) . . . . ? O2 Mn2 N3 C10 153.7(3) . . . . ? N4 Mn2 N3 C10 -13.6(3) . . . . ? O3 Mn2 N3 C10 -109.2(3) . . . . ? C6 C8 N4 C9 -176.1(5) . . . . ? C6 C8 N4 Mn2 3.5(7) . . . . ? C10 C9 N4 C8 -142.7(5) . . . . ? C10 C9 N4 Mn2 37.6(5) . . . . ? O1 Mn2 N4 C8 -5.3(5) . . . . ? O2 Mn2 N4 C8 108.1(7) . . . . ? N3 Mn2 N4 C8 166.5(5) . . . . ? O3 Mn2 N4 C8 -106.4(4) . . . . ? O1 Mn2 N4 C9 174.4(3) . . . . ? O2 Mn2 N4 C9 -72.2(7) . . . . ? N3 Mn2 N4 C9 -13.9(3) . . . . ? O3 Mn2 N4 C9 73.3(3) . . . . ? C4 C5 O1 Mn2 178.3(3) . . . . ? C6 C5 O1 Mn2 0.1(7) . . . . ? O2 Mn2 O1 C5 -162.8(4) . . . . ? N4 Mn2 O1 C5 3.5(4) . . . . ? N3 Mn2 O1 C5 -51.0(10) . . . . ? O3 Mn2 O1 C5 99.2(4) . . . . ? C14 C13 O2 Mn2 148.5(4) . . . . ? C12 C13 O2 Mn2 -32.9(6) . . . . ? O1 Mn2 O2 C13 -148.8(4) . . . . ? N4 Mn2 O2 C13 98.1(7) . . . . ? N3 Mn2 O2 C13 40.6(4) . . . . ? O3 Mn2 O2 C13 -47.3(4) . . . . ? O1 Mn2 O3 Mn1 25.5(3) . . . . ? O2 Mn2 O3 Mn1 -70.0(3) . . . . ? N4 Mn2 O3 Mn1 118.5(3) . . . . ? N3 Mn2 O3 Mn1 -159.5(3) . . . . ? O5 Mn1 O3 Mn2 140.2(3) . . . . ? O4 Mn1 O3 Mn2 -124.7(3) . . . . ? N1 Mn1 O3 Mn2 47.9(3) . . . . ? N2 Mn1 O3 Mn2 -35.2(3) . . . . ? C35 C36 O4 Mn1 -146.2(4) . . . . ? C30 C36 O4 Mn1 39.2(6) . . . . ? O5 Mn1 O4 C36 148.9(4) . . . . ? N1 Mn1 O4 C36 -99.8(6) . . . . ? N2 Mn1 O4 C36 -41.6(4) . . . . ? O3 Mn1 O4 C36 52.0(4) . . . . ? C24 C23 O5 Mn1 0.6(7) . . . . ? C22 C23 O5 Mn1 -177.3(3) . . . . ? O4 Mn1 O5 C23 161.5(4) . . . . ? N1 Mn1 O5 C23 -3.9(4) . . . . ? N2 Mn1 O5 C23 53.6(10) . . . . ? O3 Mn1 O5 C23 -101.7(4) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.934 _refine_diff_density_min -0.635 _refine_diff_density_rms 0.085