data_2 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.378 -0.338 -0.025 8222 2013 ' ' _platon_squeeze_details ; ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C142 H91 Cl3 Mn13 N10 O62.50' _chemical_formula_weight 3757.82 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M I4/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' _cell_length_a 26.318(8) _cell_length_b 26.318(8) _cell_length_c 30.474(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 21107(11) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.183 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7556 _exptl_absorpt_coefficient_mu 0.857 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8680 _exptl_absorpt_correction_T_max 0.8822 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 'CCD area detector' _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 56622 _diffrn_reflns_av_R_equivalents 0.0332 _diffrn_reflns_av_sigmaI/netI 0.0256 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 1.02 _diffrn_reflns_theta_max 26.00 _reflns_number_total 10570 _reflns_number_gt 8487 _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^)+(0.1392P)^2^+38.5228P] 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 10570 _refine_ls_number_parameters 537 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0783 _refine_ls_R_factor_gt 0.0687 _refine_ls_wR_factor_ref 0.2177 _refine_ls_wR_factor_gt 0.2077 _refine_ls_goodness_of_fit_ref 1.137 _refine_ls_restrained_S_all 1.142 _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 Mn1 Mn 1.19484(3) 0.49223(3) 1.0000 0.0383(2) Uani 1 2 d S . . Mn2 Mn 1.07394(3) 0.50074(4) 1.0000 0.0403(2) Uani 1 2 d S . . Mn3 Mn 0.656054(19) 0.332716(19) 0.797627(17) 0.02316(16) Uani 1 1 d . . . Mn4 Mn 0.7500 0.2500 0.7500 0.02064(19) Uani 1 2 d S . . Mn5 Mn 0.5000 0.5000 0.66685(4) 0.0275(3) Uani 1 4 d S . . Mn6 Mn 0.5000 0.5000 0.56274(4) 0.0274(3) Uani 1 4 d S . . Mn7 Mn 0.5000 0.5000 0.83448(4) 0.0280(3) Uani 1 4 d S . . N1 N 0.98706(13) 0.35678(16) 0.82852(13) 0.0465(9) Uani 1 1 d . . . N2 N 0.6212(2) 0.28770(18) 0.5000 0.0381(11) Uani 1 2 d S . . N3 N 0.6852(2) 0.46130(18) 0.71162(16) 0.0658(12) Uani 1 1 d . . . Cl2 Cl 0.5000 0.5000 0.74614(7) 0.0557(6) Uani 1 4 d S . . Cl1 Cl 1.28456(11) 0.48208(18) 1.0000 0.1481(16) Uani 1 2 d S . . O1 O 1.16634(17) 0.44253(16) 0.95034(12) 0.0715(11) Uani 1 1 d . . . O2 O 1.08269(17) 0.44262(18) 0.95064(15) 0.0829(13) Uani 1 1 d . . . O3 O 1.26189(10) 0.36249(12) 0.82861(9) 0.0408(7) Uani 1 1 d . . . O4 O 1.21793(11) 0.31328(11) 0.78279(11) 0.0434(7) Uani 1 1 d . . . O5 O 0.90045(15) 0.44677(15) 0.95004(12) 0.0638(10) Uani 1 1 d . . . O6 O 0.81604(14) 0.44964(14) 0.95154(11) 0.0590(9) Uani 1 1 d . . . O7 O 0.74548(10) 0.32324(10) 0.78720(9) 0.0348(6) Uani 1 1 d . . . O8 O 0.71293(10) 0.35373(13) 0.84807(10) 0.0453(7) Uani 1 1 d . . . O9 O 0.70229(12) 0.27530(12) 0.69757(9) 0.0436(7) Uani 1 1 d . . . O10 O 0.63752(11) 0.31163(12) 0.73327(8) 0.0419(7) Uani 1 1 d . . . O11 O 0.54785(12) 0.43965(11) 0.64808(11) 0.0490(8) Uani 1 1 d . . . O12 O 0.53170(12) 0.42735(11) 0.57732(11) 0.0477(8) Uani 1 1 d . . . O13 O 0.58783(10) 0.36476(10) 0.82305(10) 0.0394(7) Uani 1 1 d . . . O14 O 0.52935(10) 0.42313(10) 0.83603(11) 0.0408(7) Uani 1 1 d . . . O15 O 0.67292(13) 0.41038(12) 0.77002(12) 0.0532(8) Uani 1 1 d . . . O1W O 1.0000 0.5000 1.0000 0.122(4) Uani 1 4 d SU . . O2W O 0.5000 0.5000 0.9075(2) 0.0646(19) Uani 1 4 d S . . H2W H 0.4819 0.4755 0.9168 0.097 Uiso 0.50 1 d PR . . O3W O 0.5000 0.5000 0.5000 0.101(5) Uani 1 8 d S . . C1 C 1.1248(2) 0.43046(19) 0.93465(17) 0.0546(12) Uani 1 1 d . . . C2 C 1.12465(17) 0.40117(18) 0.89180(15) 0.0454(10) Uani 1 1 d . . . C3 C 1.17048(15) 0.38770(17) 0.87325(14) 0.0392(9) Uani 1 1 d . . . H3 H 1.2008 0.3970 0.8867 0.047 Uiso 1 1 calc R . . C4 C 1.17129(14) 0.36008(16) 0.83412(13) 0.0360(9) Uani 1 1 d . . . C5 C 1.12597(15) 0.34641(17) 0.81378(14) 0.0399(9) Uani 1 1 d . . . H5 H 1.1270 0.3270 0.7883 0.048 Uiso 1 1 calc R . . C6 C 1.07922(16) 0.36105(19) 0.83074(16) 0.0479(11) Uani 1 1 d . . . C7 C 1.07903(17) 0.3879(2) 0.87072(16) 0.0505(11) Uani 1 1 d . . . H7 H 1.0482 0.3970 0.8834 0.061 Uiso 1 1 calc R . . C8 C 1.22125(14) 0.34440(14) 0.81411(13) 0.0313(8) Uani 1 1 d . . . C9 C 1.03051(18) 0.3465(2) 0.80806(17) 0.0587(13) Uani 1 1 d . . . C10 C 1.0307(2) 0.3249(4) 0.7662(2) 0.108(3) Uani 1 1 d . . . H10 H 1.0610 0.3207 0.7509 0.130 Uiso 1 1 calc R . . C11 C 0.9856(3) 0.3099(5) 0.7478(2) 0.131(4) Uani 1 1 d . . . H11 H 0.9854 0.2929 0.7210 0.158 Uiso 1 1 calc R . . C12 C 0.9405(2) 0.3202(4) 0.7693(2) 0.105(3) Uani 1 1 d . . . H12 H 0.9095 0.3111 0.7568 0.126 Uiso 1 1 calc R . . C13 C 0.94216(16) 0.3442(2) 0.80958(17) 0.0543(13) Uani 1 1 d . . . C14 C 0.89446(15) 0.35820(17) 0.83410(14) 0.0401(9) Uani 1 1 d . . . C15 C 0.84701(14) 0.34388(16) 0.81861(14) 0.0360(8) Uani 1 1 d . . . H15 H 0.8446 0.3246 0.7931 0.043 Uiso 1 1 calc R . . C16 C 0.80274(14) 0.35807(14) 0.84095(13) 0.0313(8) Uani 1 1 d . . . C17 C 0.80693(15) 0.38728(15) 0.87879(13) 0.0341(8) Uani 1 1 d . . . H17 H 0.7777 0.3968 0.8938 0.041 Uiso 1 1 calc R . . C18 C 0.85419(15) 0.40244(15) 0.89456(13) 0.0351(8) Uani 1 1 d . . . C19 C 0.89766(15) 0.38779(17) 0.87251(15) 0.0423(10) Uani 1 1 d . . . H19 H 0.9293 0.3975 0.8831 0.051 Uiso 1 1 calc R . . C20 C 0.85741(19) 0.43501(16) 0.93547(15) 0.0454(10) Uani 1 1 d . . . C21 C 0.75091(14) 0.34339(14) 0.82433(13) 0.0310(8) Uani 1 1 d . . . C22 C 0.66019(15) 0.29716(14) 0.69896(12) 0.0315(8) Uani 1 1 d . . . C23 C 0.63462(15) 0.30946(14) 0.65613(12) 0.0315(8) Uani 1 1 d . . . C24 C 0.64264(16) 0.27996(15) 0.61851(12) 0.0372(9) Uani 1 1 d . . . H24 H 0.6634 0.2514 0.6199 0.045 Uiso 1 1 calc R . . C25 C 0.61952(16) 0.29326(15) 0.57888(12) 0.0357(9) Uani 1 1 d . . . C26 C 0.59007(16) 0.33718(15) 0.57682(12) 0.0370(9) Uani 1 1 d . . . H26 H 0.5752 0.3467 0.5504 0.044 Uiso 1 1 calc R . . C27 C 0.58267(15) 0.36711(14) 0.61435(12) 0.0320(8) Uani 1 1 d . . . C28 C 0.60472(14) 0.35276(15) 0.65353(12) 0.0321(8) Uani 1 1 d . . . H28 H 0.5995 0.3724 0.6785 0.039 Uiso 1 1 calc R . . C29 C 0.55178(15) 0.41546(15) 0.61293(14) 0.0365(9) Uani 1 1 d . . . C30 C 0.62760(17) 0.26248(16) 0.53810(13) 0.0394(9) Uani 1 1 d . . . C31 C 0.6415(2) 0.21163(17) 0.53914(14) 0.0549(13) Uani 1 1 d . . . H31 H 0.6461 0.1950 0.5658 0.066 Uiso 1 1 calc R . . C32 C 0.6485(4) 0.1862(2) 0.5000 0.060(2) Uani 1 2 d S . . H32 H 0.6577 0.1521 0.5000 0.072 Uiso 1 2 calc SR . . C33 C 0.56829(14) 0.40715(14) 0.81682(15) 0.0372(9) Uani 1 1 d . . . H33 H 0.5837 0.4285 0.7964 0.045 Uiso 1 1 calc R . . C34 C 0.69094(19) 0.41841(18) 0.73365(19) 0.0539(12) Uani 1 1 d . . . H34 H 0.7099 0.3927 0.7207 0.065 Uiso 1 1 calc R . . C35 C 0.6553(3) 0.5026(3) 0.7303(3) 0.103(3) Uani 1 1 d . . . H35A H 0.6405 0.5223 0.7070 0.154 Uiso 1 1 calc R . . H35B H 0.6769 0.5240 0.7478 0.154 Uiso 1 1 calc R . . H35C H 0.6288 0.4888 0.7483 0.154 Uiso 1 1 calc R . . C36 C 0.7051(4) 0.4680(4) 0.6678(3) 0.129(4) Uani 1 1 d . . . H36A H 0.7280 0.4964 0.6674 0.193 Uiso 1 1 calc R . . H36B H 0.6776 0.4742 0.6478 0.193 Uiso 1 1 calc R . . H36C H 0.7229 0.4378 0.6590 0.193 Uiso 1 1 calc 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 Mn1 0.0411(5) 0.0417(5) 0.0322(5) 0.000 0.000 -0.0019(4) Mn2 0.0324(5) 0.0515(5) 0.0371(5) 0.000 0.000 -0.0004(4) Mn3 0.0230(3) 0.0235(3) 0.0230(3) 0.00059(19) 0.00172(19) 0.00700(19) Mn4 0.0222(4) 0.0235(4) 0.0162(4) 0.0025(3) 0.0041(2) 0.0084(3) Mn5 0.0242(3) 0.0242(3) 0.0342(6) 0.000 0.000 0.000 Mn6 0.0269(3) 0.0269(3) 0.0282(6) 0.000 0.000 0.000 Mn7 0.0163(3) 0.0163(3) 0.0514(7) 0.000 0.000 0.000 N1 0.0262(17) 0.063(2) 0.051(2) -0.0064(18) 0.0016(15) -0.0006(16) N2 0.060(3) 0.034(2) 0.020(2) 0.000 0.000 0.020(2) N3 0.076(3) 0.057(3) 0.064(3) 0.025(2) 0.006(2) 0.000(2) Cl2 0.0698(10) 0.0698(10) 0.0276(10) 0.000 0.000 0.000 Cl1 0.0558(15) 0.184(4) 0.204(4) 0.000 0.000 0.0188(19) O1 0.091(3) 0.081(3) 0.043(2) -0.0310(19) 0.0104(19) -0.014(2) O2 0.083(3) 0.090(3) 0.075(3) -0.038(2) 0.036(2) 0.004(2) O3 0.0238(13) 0.0586(18) 0.0398(16) -0.0171(13) 0.0038(11) -0.0097(12) O4 0.0335(14) 0.0474(17) 0.0494(17) -0.0241(14) 0.0053(13) 0.0012(12) O5 0.064(2) 0.077(2) 0.050(2) -0.0155(18) -0.0179(17) -0.0122(18) O6 0.066(2) 0.066(2) 0.0454(19) -0.0252(16) 0.0018(16) -0.0072(18) O7 0.0340(14) 0.0339(14) 0.0366(15) -0.0112(11) -0.0069(11) 0.0103(11) O8 0.0260(14) 0.069(2) 0.0406(17) -0.0129(14) 0.0012(12) -0.0012(13) O9 0.0464(17) 0.0590(19) 0.0253(14) 0.0055(12) -0.0042(12) 0.0238(14) O10 0.0466(16) 0.0600(18) 0.0191(13) 0.0000(12) -0.0056(11) 0.0177(14) O11 0.0565(19) 0.0394(16) 0.0510(19) -0.0134(14) -0.0049(15) 0.0211(14) O12 0.0580(19) 0.0358(15) 0.0492(18) 0.0028(13) -0.0154(15) 0.0205(14) O13 0.0330(14) 0.0276(13) 0.0576(18) 0.0026(12) 0.0119(13) 0.0126(11) O14 0.0277(13) 0.0246(13) 0.070(2) 0.0037(13) 0.0161(13) 0.0073(10) O15 0.061(2) 0.0355(16) 0.063(2) 0.0152(15) 0.0165(17) 0.0097(14) O1W 0.041(4) 0.155(8) 0.170(9) 0.000 0.000 -0.001(5) O2W 0.069(3) 0.069(3) 0.056(4) 0.000 0.000 0.000 O3W 0.133(8) 0.133(8) 0.037(6) 0.000 0.000 0.000 C1 0.060(3) 0.052(3) 0.051(3) -0.018(2) 0.020(2) -0.001(2) C2 0.045(2) 0.050(2) 0.041(2) -0.0146(19) 0.0102(19) -0.0037(19) C3 0.032(2) 0.049(2) 0.037(2) -0.0143(18) 0.0034(16) -0.0062(17) C4 0.0274(18) 0.043(2) 0.037(2) -0.0136(17) 0.0065(15) -0.0047(16) C5 0.0293(19) 0.051(2) 0.039(2) -0.0178(19) 0.0056(17) -0.0043(17) C6 0.034(2) 0.060(3) 0.050(3) -0.009(2) 0.0046(19) 0.0017(19) C7 0.032(2) 0.074(3) 0.045(3) -0.015(2) 0.0110(18) 0.008(2) C8 0.0287(18) 0.0346(19) 0.0307(19) -0.0082(15) 0.0054(15) -0.0017(14) C9 0.033(2) 0.096(4) 0.047(3) -0.011(3) 0.004(2) 0.001(2) C10 0.033(3) 0.228(10) 0.064(4) -0.053(5) 0.000(3) 0.016(4) C11 0.046(3) 0.278(13) 0.070(5) -0.080(6) 0.002(3) -0.001(5) C12 0.036(3) 0.202(9) 0.078(5) -0.054(5) -0.009(3) 0.015(4) C13 0.026(2) 0.088(4) 0.050(3) -0.013(3) 0.0002(19) 0.008(2) C14 0.0290(19) 0.049(2) 0.042(2) -0.0032(18) 0.0017(17) 0.0035(17) C15 0.0285(18) 0.043(2) 0.036(2) -0.0052(17) 0.0009(16) 0.0073(15) C16 0.0281(18) 0.0304(18) 0.035(2) -0.0020(15) -0.0014(15) 0.0042(14) C17 0.0307(19) 0.036(2) 0.036(2) -0.0009(16) -0.0026(15) 0.0065(15) C18 0.0343(19) 0.041(2) 0.0303(19) 0.0019(16) -0.0052(15) -0.0031(16) C19 0.0280(19) 0.054(3) 0.045(2) -0.0028(19) -0.0057(17) -0.0042(17) C20 0.060(3) 0.037(2) 0.039(2) 0.0000(18) -0.009(2) -0.0067(19) C21 0.0285(18) 0.0269(17) 0.038(2) -0.0013(15) -0.0035(15) 0.0053(14) C22 0.040(2) 0.0310(19) 0.0231(18) 0.0001(14) -0.0038(15) 0.0091(15) C23 0.0367(19) 0.0360(19) 0.0218(17) 0.0028(14) -0.0021(14) 0.0104(16) C24 0.051(2) 0.037(2) 0.0237(19) 0.0023(15) 0.0005(16) 0.0202(18) C25 0.052(2) 0.035(2) 0.0204(18) 0.0018(15) -0.0005(16) 0.0184(17) C26 0.052(2) 0.037(2) 0.0214(18) 0.0064(15) -0.0049(16) 0.0148(18) C27 0.038(2) 0.0315(18) 0.0268(18) 0.0009(14) -0.0011(15) 0.0147(15) C28 0.0351(19) 0.038(2) 0.0227(17) -0.0052(15) -0.0013(14) 0.0116(16) C29 0.035(2) 0.0294(19) 0.045(2) 0.0037(17) -0.0009(17) 0.0101(15) C30 0.056(2) 0.038(2) 0.0243(19) -0.0004(16) -0.0023(17) 0.0160(18) C31 0.107(4) 0.035(2) 0.023(2) 0.0024(16) -0.003(2) 0.020(2) C32 0.115(6) 0.034(3) 0.030(3) 0.000 0.000 0.022(4) C33 0.0264(18) 0.0286(19) 0.057(3) 0.0039(17) 0.0109(17) 0.0045(14) C34 0.051(3) 0.042(2) 0.068(3) 0.011(2) 0.011(2) 0.001(2) C35 0.133(7) 0.058(4) 0.117(7) 0.034(4) 0.036(5) 0.030(4) C36 0.176(10) 0.118(7) 0.092(6) 0.049(5) 0.053(6) -0.001(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1 O1 2.136(4) . ? Mn1 O1 2.136(4) 10_557 ? Mn1 O6 2.146(3) 2_765 ? Mn1 O6 2.146(3) 9_767 ? Mn1 Cl1 2.376(3) . ? Mn1 Mn2 3.1896(16) . ? Mn2 O1W 1.9462(11) . ? Mn2 O2 2.157(4) . ? Mn2 O2 2.157(4) 10_557 ? Mn2 O5 2.164(3) 9_767 ? Mn2 O5 2.164(3) 2_765 ? Mn3 O10 2.096(3) . ? Mn3 O13 2.130(3) . ? Mn3 O3 2.146(3) 3_645 ? Mn3 O8 2.216(3) . ? Mn3 O15 2.255(3) . ? Mn3 O7 2.388(3) . ? Mn4 O4 2.118(3) 15_566 ? Mn4 O4 2.118(3) 3_645 ? Mn4 O9 2.138(3) 13_656 ? Mn4 O9 2.138(3) . ? Mn4 O7 2.239(3) . ? Mn4 O7 2.239(3) 13_656 ? Mn5 O11 2.106(3) 2_665 ? Mn5 O11 2.106(3) 3_655 ? Mn5 O11 2.106(3) 4_565 ? Mn5 O11 2.106(3) . ? Mn5 Cl2 2.417(3) . ? Mn5 Mn6 3.1724(18) . ? Mn6 O3W 1.9120(12) . ? Mn6 O12 2.133(3) 2_665 ? Mn6 O12 2.133(3) 3_655 ? Mn6 O12 2.133(3) . ? Mn6 O12 2.133(3) 4_565 ? Mn7 O14 2.166(3) 3_655 ? Mn7 O14 2.166(3) 2_665 ? Mn7 O14 2.166(3) 4_565 ? Mn7 O14 2.166(3) . ? Mn7 O2W 2.224(8) . ? Mn7 Cl2 2.692(3) . ? N1 C9 1.330(6) . ? N1 C13 1.356(6) . ? N2 C30 1.348(4) 10_556 ? N2 C30 1.348(4) . ? N3 C34 1.322(6) . ? N3 C36 1.446(9) . ? N3 C35 1.458(9) . ? O1 C1 1.235(7) . ? O2 C1 1.253(6) . ? O3 C8 1.251(5) . ? O3 Mn3 2.146(3) 4_665 ? O4 C8 1.261(5) . ? O4 Mn4 2.118(3) 4_665 ? O5 C20 1.255(6) . ? O5 Mn2 2.164(3) 9_767 ? O6 C20 1.254(6) . ? O6 Mn1 2.146(3) 9_767 ? O7 C21 1.258(5) . ? O8 C21 1.263(5) . ? O9 C22 1.249(5) . ? O10 C22 1.262(5) . ? O11 C29 1.250(5) . ? O12 C29 1.247(5) . ? O13 C33 1.243(5) . ? O14 C33 1.253(5) . ? O15 C34 1.224(6) . ? O1W Mn2 1.9462(11) 9_767 ? O2W H2W 0.8500 . ? O3W Mn6 1.9120(12) 9_666 ? C1 C2 1.516(6) . ? C2 C3 1.379(6) . ? C2 C7 1.406(7) . ? C3 C4 1.397(6) . ? C3 H3 0.9300 . ? C4 C5 1.392(6) . ? C4 C8 1.507(5) . ? C5 C6 1.389(6) . ? C5 H5 0.9300 . ? C6 C7 1.409(7) . ? C6 C9 1.506(7) . ? C7 H7 0.9300 . ? C9 C10 1.398(8) . ? C10 C11 1.369(9) . ? C10 H10 0.9300 . ? C11 C12 1.384(9) . ? C11 H11 0.9300 . ? C12 C13 1.382(8) . ? C12 H12 0.9300 . ? C13 C14 1.507(6) . ? C14 C15 1.387(6) . ? C14 C19 1.408(6) . ? C15 C16 1.400(5) . ? C15 H15 0.9300 . ? C16 C17 1.390(6) . ? C16 C21 1.505(5) . ? C17 C18 1.392(5) . ? C17 H17 0.9300 . ? C18 C19 1.382(6) . ? C18 C20 1.515(6) . ? C19 H19 0.9300 . ? C22 C23 1.504(5) . ? C23 C28 1.387(5) . ? C23 C24 1.400(5) . ? C24 C25 1.397(5) . ? C24 H24 0.9300 . ? C25 C26 1.393(5) . ? C25 C30 1.499(5) . ? C26 C27 1.402(5) . ? C26 H26 0.9300 . ? C27 C28 1.380(5) . ? C27 C29 1.511(5) . ? C28 H28 0.9300 . ? C30 C31 1.388(6) . ? C31 C32 1.380(5) . ? C31 H31 0.9300 . ? C32 C31 1.380(5) 10_556 ? C32 H32 0.9300 . ? C33 H33 0.9300 . ? C34 H34 0.9300 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Mn1 O1 90.2(2) . 10_557 ? O1 Mn1 O6 84.39(17) . 2_765 ? O1 Mn1 O6 151.33(17) 10_557 2_765 ? O1 Mn1 O6 151.33(17) . 9_767 ? O1 Mn1 O6 84.39(17) 10_557 9_767 ? O6 Mn1 O6 87.0(2) 2_765 9_767 ? O1 Mn1 Cl1 106.26(15) . . ? O1 Mn1 Cl1 106.26(15) 10_557 . ? O6 Mn1 Cl1 102.28(13) 2_765 . ? O6 Mn1 Cl1 102.28(13) 9_767 . ? O1 Mn1 Mn2 72.11(12) . . ? O1 Mn1 Mn2 72.11(12) 10_557 . ? O6 Mn1 Mn2 79.45(10) 2_765 . ? O6 Mn1 Mn2 79.45(10) 9_767 . ? Cl1 Mn1 Mn2 177.57(12) . . ? O1W Mn2 O2 95.71(13) . . ? O1W Mn2 O2 95.71(13) . 10_557 ? O2 Mn2 O2 88.4(3) . 10_557 ? O1W Mn2 O5 108.53(11) . 9_767 ? O2 Mn2 O5 155.52(18) . 9_767 ? O2 Mn2 O5 85.92(18) 10_557 9_767 ? O1W Mn2 O5 108.53(11) . 2_765 ? O2 Mn2 O5 85.92(18) . 2_765 ? O2 Mn2 O5 155.52(18) 10_557 2_765 ? O5 Mn2 O5 89.5(2) 9_767 2_765 ? O1W Mn2 Mn1 175.40(5) . . ? O2 Mn2 Mn1 81.02(13) . . ? O2 Mn2 Mn1 81.02(13) 10_557 . ? O5 Mn2 Mn1 74.58(11) 9_767 . ? O5 Mn2 Mn1 74.58(11) 2_765 . ? O10 Mn3 O13 104.42(12) . . ? O10 Mn3 O3 97.41(12) . 3_645 ? O13 Mn3 O3 89.55(11) . 3_645 ? O10 Mn3 O8 150.75(11) . . ? O13 Mn3 O8 102.62(12) . . ? O3 Mn3 O8 93.74(13) 3_645 . ? O10 Mn3 O15 86.36(13) . . ? O13 Mn3 O15 86.72(11) . . ? O3 Mn3 O15 175.26(12) 3_645 . ? O8 Mn3 O15 84.24(14) . . ? O10 Mn3 O7 94.43(10) . . ? O13 Mn3 O7 157.03(11) . . ? O3 Mn3 O7 101.07(11) 3_645 . ? O8 Mn3 O7 56.81(10) . . ? O15 Mn3 O7 81.43(11) . . ? O4 Mn4 O4 180.00(17) 15_566 3_645 ? O4 Mn4 O9 90.85(13) 15_566 13_656 ? O4 Mn4 O9 89.15(13) 3_645 13_656 ? O4 Mn4 O9 89.15(13) 15_566 . ? O4 Mn4 O9 90.85(13) 3_645 . ? O9 Mn4 O9 180.000(1) 13_656 . ? O4 Mn4 O7 86.42(11) 15_566 . ? O4 Mn4 O7 93.58(11) 3_645 . ? O9 Mn4 O7 85.47(11) 13_656 . ? O9 Mn4 O7 94.53(11) . . ? O4 Mn4 O7 93.58(11) 15_566 13_656 ? O4 Mn4 O7 86.42(11) 3_645 13_656 ? O9 Mn4 O7 94.53(11) 13_656 13_656 ? O9 Mn4 O7 85.47(11) . 13_656 ? O7 Mn4 O7 180.000(1) . 13_656 ? O11 Mn5 O11 85.77(5) 2_665 3_655 ? O11 Mn5 O11 85.77(5) 2_665 4_565 ? O11 Mn5 O11 148.5(2) 3_655 4_565 ? O11 Mn5 O11 148.5(2) 2_665 . ? O11 Mn5 O11 85.77(5) 3_655 . ? O11 Mn5 O11 85.77(5) 4_565 . ? O11 Mn5 Cl2 105.76(10) 2_665 . ? O11 Mn5 Cl2 105.76(10) 3_655 . ? O11 Mn5 Cl2 105.76(10) 4_565 . ? O11 Mn5 Cl2 105.76(10) . . ? O11 Mn5 Mn6 74.24(10) 2_665 . ? O11 Mn5 Mn6 74.24(10) 3_655 . ? O11 Mn5 Mn6 74.24(10) 4_565 . ? O11 Mn5 Mn6 74.24(10) . . ? Cl2 Mn5 Mn6 180.0 . . ? O3W Mn6 O12 102.02(9) . 2_665 ? O3W Mn6 O12 102.02(9) . 3_655 ? O12 Mn6 O12 87.51(4) 2_665 3_655 ? O3W Mn6 O12 102.02(9) . . ? O12 Mn6 O12 155.95(19) 2_665 . ? O12 Mn6 O12 87.51(4) 3_655 . ? O3W Mn6 O12 102.02(9) . 4_565 ? O12 Mn6 O12 87.51(4) 2_665 4_565 ? O12 Mn6 O12 155.95(19) 3_655 4_565 ? O12 Mn6 O12 87.51(4) . 4_565 ? O3W Mn6 Mn5 180.0 . . ? O12 Mn6 Mn5 77.98(9) 2_665 . ? O12 Mn6 Mn5 77.98(9) 3_655 . ? O12 Mn6 Mn5 77.98(9) . . ? O12 Mn6 Mn5 77.98(9) 4_565 . ? O14 Mn7 O14 89.973(5) 3_655 2_665 ? O14 Mn7 O14 177.50(19) 3_655 4_565 ? O14 Mn7 O14 89.973(5) 2_665 4_565 ? O14 Mn7 O14 89.973(5) 3_655 . ? O14 Mn7 O14 177.50(19) 2_665 . ? O14 Mn7 O14 89.973(5) 4_565 . ? O14 Mn7 O2W 88.75(9) 3_655 . ? O14 Mn7 O2W 88.75(9) 2_665 . ? O14 Mn7 O2W 88.75(9) 4_565 . ? O14 Mn7 O2W 88.75(9) . . ? O14 Mn7 Cl2 91.25(9) 3_655 . ? O14 Mn7 Cl2 91.25(9) 2_665 . ? O14 Mn7 Cl2 91.25(9) 4_565 . ? O14 Mn7 Cl2 91.25(9) . . ? O2W Mn7 Cl2 180.000(1) . . ? C9 N1 C13 120.0(4) . . ? C30 N2 C30 118.9(5) 10_556 . ? C34 N3 C36 122.1(6) . . ? C34 N3 C35 120.0(5) . . ? C36 N3 C35 117.7(6) . . ? Mn5 Cl2 Mn7 180.0 . . ? C1 O1 Mn1 138.0(4) . . ? C1 O2 Mn2 123.1(4) . . ? C8 O3 Mn3 120.0(2) . 4_665 ? C8 O4 Mn4 147.2(3) . 4_665 ? C20 O5 Mn2 133.4(4) . 9_767 ? C20 O6 Mn1 127.1(3) . 9_767 ? C21 O7 Mn4 144.3(2) . . ? C21 O7 Mn3 87.0(2) . . ? Mn4 O7 Mn3 102.10(11) . . ? C21 O8 Mn3 94.8(2) . . ? C22 O9 Mn4 129.7(2) . . ? C22 O10 Mn3 138.1(3) . . ? C29 O11 Mn5 131.8(3) . . ? C29 O12 Mn6 124.9(3) . . ? C33 O13 Mn3 130.4(3) . . ? C33 O14 Mn7 126.5(3) . . ? C34 O15 Mn3 124.8(3) . . ? Mn2 O1W Mn2 180.0 . 9_767 ? Mn7 O2W H2W 109.5 . . ? Mn6 O3W Mn6 180.0 9_666 . ? O1 C1 O2 124.6(5) . . ? O1 C1 C2 117.8(4) . . ? O2 C1 C2 117.5(5) . . ? C3 C2 C7 119.7(4) . . ? C3 C2 C1 118.8(4) . . ? C7 C2 C1 121.5(4) . . ? C2 C3 C4 119.8(4) . . ? C2 C3 H3 120.1 . . ? C4 C3 H3 120.1 . . ? C5 C4 C3 120.1(4) . . ? C5 C4 C8 119.8(3) . . ? C3 C4 C8 120.1(3) . . ? C6 C5 C4 121.5(4) . . ? C6 C5 H5 119.3 . . ? C4 C5 H5 119.3 . . ? C5 C6 C7 117.7(4) . . ? C5 C6 C9 120.9(4) . . ? C7 C6 C9 121.4(4) . . ? C2 C7 C6 121.1(4) . . ? C2 C7 H7 119.4 . . ? C6 C7 H7 119.4 . . ? O3 C8 O4 125.0(3) . . ? O3 C8 C4 119.9(3) . . ? O4 C8 C4 115.1(3) . . ? N1 C9 C10 120.9(5) . . ? N1 C9 C6 117.7(4) . . ? C10 C9 C6 121.4(4) . . ? C11 C10 C9 119.3(5) . . ? C11 C10 H10 120.4 . . ? C9 C10 H10 120.4 . . ? C10 C11 C12 119.6(6) . . ? C10 C11 H11 120.2 . . ? C12 C11 H11 120.2 . . ? C13 C12 C11 118.8(6) . . ? C13 C12 H12 120.6 . . ? C11 C12 H12 120.6 . . ? N1 C13 C12 121.2(4) . . ? N1 C13 C14 117.1(4) . . ? C12 C13 C14 121.7(4) . . ? C15 C14 C19 119.1(4) . . ? C15 C14 C13 121.0(4) . . ? C19 C14 C13 119.8(4) . . ? C14 C15 C16 120.7(4) . . ? C14 C15 H15 119.6 . . ? C16 C15 H15 119.6 . . ? C17 C16 C15 119.0(4) . . ? C17 C16 C21 119.5(3) . . ? C15 C16 C21 121.5(3) . . ? C16 C17 C18 121.1(4) . . ? C16 C17 H17 119.5 . . ? C18 C17 H17 119.5 . . ? C19 C18 C17 119.5(4) . . ? C19 C18 C20 120.8(4) . . ? C17 C18 C20 119.7(4) . . ? C18 C19 C14 120.6(4) . . ? C18 C19 H19 119.7 . . ? C14 C19 H19 119.7 . . ? O6 C20 O5 124.7(4) . . ? O6 C20 C18 116.5(4) . . ? O5 C20 C18 118.7(4) . . ? O7 C21 O8 121.1(3) . . ? O7 C21 C16 120.9(3) . . ? O8 C21 C16 118.0(3) . . ? O9 C22 O10 125.9(3) . . ? O9 C22 C23 117.8(3) . . ? O10 C22 C23 116.3(3) . . ? C28 C23 C24 119.6(3) . . ? C28 C23 C22 118.7(3) . . ? C24 C23 C22 121.6(3) . . ? C25 C24 C23 120.2(3) . . ? C25 C24 H24 119.9 . . ? C23 C24 H24 119.9 . . ? C26 C25 C24 119.3(3) . . ? C26 C25 C30 119.3(3) . . ? C24 C25 C30 121.3(3) . . ? C25 C26 C27 120.4(3) . . ? C25 C26 H26 119.8 . . ? C27 C26 H26 119.8 . . ? C28 C27 C26 119.6(3) . . ? C28 C27 C29 118.8(3) . . ? C26 C27 C29 121.6(3) . . ? C27 C28 C23 120.8(3) . . ? C27 C28 H28 119.6 . . ? C23 C28 H28 119.6 . . ? O12 C29 O11 125.6(4) . . ? O12 C29 C27 117.7(4) . . ? O11 C29 C27 116.7(4) . . ? N2 C30 C31 121.9(4) . . ? N2 C30 C25 115.5(3) . . ? C31 C30 C25 122.7(3) . . ? C32 C31 C30 118.9(4) . . ? C32 C31 H31 120.6 . . ? C30 C31 H31 120.6 . . ? C31 C32 C31 119.6(6) 10_556 . ? C31 C32 H32 120.2 10_556 . ? C31 C32 H32 120.2 . . ? O13 C33 O14 124.6(4) . . ? O13 C33 H33 117.7 . . ? O14 C33 H33 117.7 . . ? O15 C34 N3 124.3(5) . . ? O15 C34 H34 117.9 . . ? N3 C34 H34 117.9 . . ? N3 C35 H35A 109.5 . . ? N3 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? N3 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? N3 C36 H36A 109.5 . . ? N3 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? N3 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.492 _refine_diff_density_min -1.773 _refine_diff_density_rms 0.121