Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Euan Brechin' 'George Christou' 'David Lifford' 'Constantinos J. Milios' 'Simon Parsons' 'Richard T. W. Scott' 'Alina Vinslava' 'Wolfgang Wernsdorfer' _publ_contact_author_name 'Euan Brechin' _publ_contact_author_address ; Department of Chemistry University of Edinburgh West Mains Raod Edinburgh EH9 3JJ UNITED KINGDOM ; _publ_contact_author_email EBRECHIN@STAFFMAIL.ED.AC.UK _publ_requested_journal 'Chemical Communications' _publ_section_title ; Making 'wheels' and 'cubes' from triangles ; _ccdc_publ_extra_info 'More than 450 atoms.' data_mn24 _database_code_depnum_ccdc_archive 'CCDC 605514' #Data collected at Oxford Diffraction. _audit_creation_method SHELXL-97 _audit_creation_date 05-12-16 _chemical_compound_source 'C. Milios' _exptl_crystal_recrystallization_method ; >From MeCN ; _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; [Mn24(bipy)24(MeCOO)6(N3)6(EtC(CH2O)3)12](ClO4)12.20MeCN ; _chemical_formula_sum 'C364 H402 Cl12 Mn24 N86 O96' _chemical_formula_weight 9261.68 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 '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 29.7460(9) _cell_length_b 17.8290(6) _cell_length_c 46.7650(15) _cell_angle_alpha 90.00 _cell_angle_beta 106.019(3) _cell_angle_gamma 90.00 _cell_volume 23838.4(13) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Red _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.290 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 9520 _exptl_absorpt_coefficient_mu 6.228 _exptl_absorpt_correction_type Multiscan _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oford Diffraction CCD' _diffrn_measurement_method Omega _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 67966 _diffrn_reflns_av_R_equivalents 0.0424 _diffrn_reflns_av_sigmaI/netI 0.0402 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 3.75 _diffrn_reflns_theta_max 43.52 _reflns_number_total 17179 _reflns_number_gt 11037 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution SIR92 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? # SQUEEZE RESULTS (APPEND TO CIF) 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 1 0.000 0.000 0.000 169.9 32.2 2 -0.500 0.433 0.029 7300.9 830.4 3 0.000 0.500 0.500 169.9 32.3 4 0.037 0.983 0.157 17.0 1.2 5 0.037 0.517 0.657 17.0 1.7 6 0.963 0.483 0.343 17.0 -0.3 7 0.963 0.017 0.843 17.0 0.3 _platon_squeeze_details ; The solvent of crystallisation was modelled using the van der Sluis & Spek method, accounting for 898 e/cell. If this is assumed to be MeCN, this comprises ~20MeCN per formula unit. The values of F(000), M, Dc and mu have all been calculated with this assumption. ; _refine_special_details ; Residues: 1: Mn 2-13: Bipy 14-16: OAc 17-22: EtC(CH2O)3 23-25: N3 26 ClO4 The crystal was weakly diffracting and Cu-Ka radiation was used for data collection. The diffraction extended to ca 1.2 Ang. Mn7 is dordered onver two positions, and the Bipy ligands attached to this site are also disorderd. Two ethyl group On resi 20 and 22) are also disordered. Thermal parameters are all large, particularly on the ClO4- anions, and it is likely that disorder is more extesnive, though the resolution of the data set is not sufficient to merit further disorder modelling. The solvent of crystallisation was modelled using the van der Sluis & Spek method, accounting for 898 e/cell. If this is assumed to be MeCN, this comprises ~20MeCN per formula unit. The values of F(000), M, Dc and mu have all been calculated with this assumption. Only the Mn and Cl atoms were modeled with anisotropic displacement parameters. Similarity resratints were applied to bond distances and angles in chemically similar ligands. Checkcif output 023_ALERT_3_A Resolution (too) Low [sin(th)/Lambda < 0.6]..... 43.52 Deg. 027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 43.52 Deg. 201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) ....... 219 Weak diffraction: See above. 213_ALERT_2_A Atom Mn7# has ADP max/min Ratio ............. 5.10 prolat 213_ALERT_2_A Atom Mn8# has ADP max/min Ratio ............. 5.10 prolat 220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.50 Ratio 241_ALERT_2_A Check High Ueq as Compared to Neighbors for C4_4 241_ALERT_2_A Check High Ueq as Compared to Neighbors for C8_11 241_ALERT_2_A Check High Ueq as Compared to Neighbors for C9_11 242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C2_4 242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C10_11 222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.91 Ratio 241_ALERT_2_B Check High Ueq as Compared to Neighbors for C3_4 241_ALERT_2_B Check High Ueq as Compared to Neighbors for C9_6 241_ALERT_2_B Check High Ueq as Compared to Neighbors for C8_10 241_ALERT_2_B Check High Ueq as Compared to Neighbors for C10_12 242_ALERT_2_B Check Low Ueq as Compared to Neighbors for N12_11 242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C5_17 242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C5_22 241_ALERT_2_C Check High Ueq as Compared to Neighbors for C4_2 241_ALERT_2_C Check High Ueq as Compared to Neighbors for C5_2 241_ALERT_2_C Check High Ueq as Compared to Neighbors for C8_2 241_ALERT_2_C Check High Ueq as Compared to Neighbors for C10_3 241_ALERT_2_C Check High Ueq as Compared to Neighbors for C8_4 241_ALERT_2_C Check High Ueq as Compared to Neighbors for C9_4 241_ALERT_2_C Check High Ueq as Compared to Neighbors for C11_5 241_ALERT_2_C Check High Ueq as Compared to Neighbors for C4_6 241_ALERT_2_C Check High Ueq as Compared to Neighbors for C4_9 241_ALERT_2_C Check High Ueq as Compared to Neighbors for C3_11 241_ALERT_2_C Check High Ueq as Compared to Neighbors for C5_11 241_ALERT_2_C Check High Ueq as Compared to Neighbors for C4_12 241_ALERT_2_C Check High Ueq as Compared to Neighbors for C9_13 241_ALERT_2_C Check High Ueq as Compared to Neighbors for C4_17 241_ALERT_2_C Check High Ueq as Compared to Neighbors for C2_18 241_ALERT_2_C Check High Ueq as Compared to Neighbors for C4_18 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1_4 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1_11 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C3_2 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C6_2 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11_3 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C5_4 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C6_4 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C7_4 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C10_6 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C7_9 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C7_10 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C2_11 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C7_11 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11_11 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C3_12 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11_12 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1_16 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1_17 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1_18 242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C5_19 432_ALERT_2_B Short Inter X...Y Contact O15_26 .. C9_11 .. 2.85 Ang. Thermal parameters are all large and it is likely that disorder is more extesnive than has been modelled, though the resolution of the data set is not sufficient to merit further disorder modelling. 761_ALERT_1_A CIF Contains no X-H Bonds ...................... ? 762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles .......... ? The parameters are all idealised. No action taken. 043_ALERT_1_B Check Reported Molecular Weight ................ 9261.68 044_ALERT_1_B Calculated and Reported Dx Differ .............. ? 041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? 042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? 068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? 20 MECN were treated using the Squeeze procedure. 341_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ... 18 082_ALERT_2_C High R1 Value .................................. 0.11 084_ALERT_2_C High R2 Value .................................. 0.35 This is a low-resolution structure. The extensive disorder/high thermal motion makes modelling with discrete atoms difficult, and this is reflected in the high residuals. 910_ALERT_3_B # Missing FCF Reflections Below TH(Min) ........ 12 911_ALERT_3_B # Missing FCF Refl. Between TH(Min) & STH/L=0.6 588 029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 No action taken. 125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? No action taken. 202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 24 220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 2.77 Ratio See above. 244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for CL1_26 244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for CL2_26 244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for CL3_26 244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for CL4_26 244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for CL5_26 244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for CL6_26 This is normal for librating ClO4- anions. 301_ALERT_3_C Main Residue Disorder ......................... 10.00 Perc. see avove. 360_ALERT_2_C Short C(sp3)-C(sp3) Bond C1_18 - C2_18 ... 1.43 Ang. 360_ALERT_2_C Short C(sp3)-C(sp3) Bond C1_19 - C4_19 ... 1.43 Ang. This may be associated with high thermal motion/unresolved disorder. 380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C2_14 380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C2_16 No action taken. 602_ALERT_4_C VERY LARGE Solvent Accessible VOID(S) in Structure ! 602_ALERT_4_C VERY LARGE Solvent Accessible VOID(S) in Structure ! Solvent treated using the Sqeeze procedure. 720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 485 No action taken. Plus a number of alerts such as: 731_ALERT_1_B Bond Calc 1.37(4), Rep 1.365(8) ...... 5.00 su-Rat C3_4 -C4_4 1.555 1.555 731_ALERT_1_B Bond Calc 1.36(3), Rep 1.362(7) ...... 4.29 su-Rat C3_11-C4_11 1.555 1.555 731_ALERT_1_C Bond Calc 1.345(13), Rep 1.345(6) ...... 2.17 su-Rat N1_2 -C6_2 1.555 1.555 731_ALERT_1_C Bond Calc 1.357(13), Rep 1.355(6) ...... 2.17 su-Rat N1_2 -C2_2 1.555 1.555 731_ALERT_1_C Bond Calc 1.391(15), Rep 1.392(7) ...... 2.14 su-Rat C2_2 -C3_2 1.555 1.555 The use of restraints in the refinement mean that off diagonal terms in the variance-covariance matrix are significant, and the diagonal approximation used in Platon/Checkcif is badly in error. 779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 35.50 Deg. N12'_-C7'_8-MN7_1 1.555 1.555 1.555 779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 13.80 Deg. MN7'_-O2_19-MN7_1 1.555 1.555 1.555 779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 3.80 Deg. MN7'_-O4_20-MN7_1 1.555 1.555 1.555 790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 Cl O4 790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 Cl O4 790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 4 Cl O4 790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 5 Cl O4 790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 6 Cl O4 790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 7 Cl O4 913_ALERT_3_C # Missing Very Strong Reflections in FCF ....... 3 No action taken. ; _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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geometric _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17179 _refine_ls_number_parameters 1150 _refine_ls_number_restraints 5507 _refine_ls_R_factor_all 0.1370 _refine_ls_R_factor_gt 0.1097 _refine_ls_wR_factor_ref 0.3506 _refine_ls_wR_factor_gt 0.3293 _refine_ls_goodness_of_fit_ref 1.369 _refine_ls_restrained_S_all 1.252 _refine_ls_shift/su_max 0.010 _refine_ls_shift/su_mean 0.002 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_1 Mn -0.07947(7) -0.30447(11) 0.14107(4) 0.0856(6) Uani 1 1 d . A . Mn2_1 Mn 0.01399(7) -0.33587(11) 0.12199(4) 0.0932(7) Uani 1 1 d . A . Mn3_1 Mn -0.09859(7) -0.39931(12) 0.19347(5) 0.1031(7) Uani 1 1 d . A . Mn4_1 Mn -0.15587(6) -0.18164(10) 0.10980(4) 0.0862(7) Uani 1 1 d . A . Mn5_1 Mn -0.31609(6) -0.14863(12) -0.02147(4) 0.0872(7) Uani 1 1 d . . . Mn6_1 Mn -0.25158(6) -0.12096(11) 0.04467(4) 0.0900(7) Uani 1 1 d . A . Mn7'_1 Mn -0.4133(3) -0.1958(5) -0.0307(2) 0.113(2) Uani 0.528(4) 1 d PD A 1 Mn7_1 Mn -0.4241(3) -0.2214(5) -0.0311(2) 0.113(2) Uani 0.472(4) 1 d PD A 2 Mn8_1 Mn -0.28238(6) -0.11777(11) -0.07987(4) 0.0871(7) Uani 1 1 d . A . Mn9_1 Mn -0.22555(7) 0.17306(11) -0.15308(4) 0.0933(7) Uani 1 1 d . . . Mn10_1 Mn -0.13656(7) 0.27701(11) -0.12614(4) 0.0957(7) Uani 1 1 d . . . Mn11_1 Mn -0.30158(8) 0.23676(13) -0.20780(5) 0.1197(8) Uani 1 1 d . . . Mn12_1 Mn -0.24465(7) 0.00966(12) -0.13045(5) 0.0966(7) Uani 1 1 d . A . N1_2 N -0.0495(3) -0.4942(5) 0.1950(2) 0.114(4) Uiso 1 1 d D . . C2_2 C -0.0045(3) -0.4841(6) 0.1945(3) 0.122(5) Uiso 1 1 d D . . H2_2 H 0.0064 -0.4346 0.1929 0.147 Uiso 1 1 calc R . . C3_2 C 0.0262(3) -0.5439(6) 0.1964(3) 0.115(4) Uiso 1 1 d D . . H3_2 H 0.0568 -0.5369 0.1944 0.137 Uiso 1 1 calc R . . C4_2 C 0.0103(4) -0.6130(7) 0.2013(4) 0.165(7) Uiso 1 1 d D . . H4_2 H 0.0312 -0.6544 0.2044 0.198 Uiso 1 1 calc R . . C5_2 C -0.0343(4) -0.6242(6) 0.2018(4) 0.160(6) Uiso 1 1 d D . . H5_2 H -0.0451 -0.6736 0.2037 0.192 Uiso 1 1 calc R . . C6_2 C -0.0648(3) -0.5631(5) 0.1994(3) 0.109(4) Uiso 1 1 d D . . C7_2 C -0.1126(3) -0.5691(5) 0.1998(3) 0.121(5) Uiso 1 1 d D . . C8_2 C -0.1338(4) -0.6365(6) 0.2045(4) 0.164(6) Uiso 1 1 d D . . H8_2 H -0.1162 -0.6816 0.2074 0.196 Uiso 1 1 calc R . . C9_2 C -0.1790(4) -0.6379(6) 0.2048(3) 0.147(6) Uiso 1 1 d D . . H9_2 H -0.1928 -0.6841 0.2080 0.177 Uiso 1 1 calc R . . C10_2 C -0.2050(4) -0.5742(7) 0.2008(3) 0.147(6) Uiso 1 1 d D . . H10_2 H -0.2366 -0.5746 0.2014 0.176 Uiso 1 1 calc R . . C11_2 C -0.1834(3) -0.5082(6) 0.1956(3) 0.127(5) Uiso 1 1 d D . . H11_2 H -0.2014 -0.4636 0.1914 0.152 Uiso 1 1 calc R . . N12_2 N -0.1378(3) -0.5054(5) 0.1963(2) 0.108(3) Uiso 1 1 d D . . N1_3 N -0.1529(3) -0.3229(5) 0.20322(18) 0.109(3) Uiso 1 1 d D . . C2_3 C -0.1911(3) -0.3015(7) 0.1820(2) 0.108(4) Uiso 1 1 d D . . H2_3 H -0.1939 -0.3156 0.1620 0.129 Uiso 1 1 calc R . . C3_3 C -0.2268(4) -0.2598(7) 0.1881(2) 0.125(5) Uiso 1 1 d D . . H3_3 H -0.2537 -0.2452 0.1729 0.150 Uiso 1 1 calc R . . C4_3 C -0.2212(4) -0.2409(8) 0.2171(3) 0.144(6) Uiso 1 1 d D . . H4_3 H -0.2448 -0.2124 0.2222 0.173 Uiso 1 1 calc R . . C5_3 C -0.1831(4) -0.2618(7) 0.2386(2) 0.133(5) Uiso 1 1 d D . . H5_3 H -0.1803 -0.2481 0.2587 0.160 Uiso 1 1 calc R . . C6_3 C -0.1476(3) -0.3032(7) 0.23184(19) 0.102(4) Uiso 1 1 d D . . C7_3 C -0.1051(3) -0.3264(6) 0.25277(19) 0.103(4) Uiso 1 1 d D . . C8_3 C -0.0914(4) -0.3029(8) 0.2825(2) 0.142(6) Uiso 1 1 d D . . H8_3 H -0.1111 -0.2706 0.2898 0.171 Uiso 1 1 calc R . . C9_3 C -0.0503(4) -0.3258(8) 0.3008(2) 0.155(6) Uiso 1 1 d D . . H9_3 H -0.0419 -0.3100 0.3210 0.186 Uiso 1 1 calc R . . C10_3 C -0.0207(4) -0.3710(8) 0.2911(2) 0.149(6) Uiso 1 1 d D . . H10_3 H 0.0082 -0.3871 0.3041 0.179 Uiso 1 1 calc R . . C11_3 C -0.0346(3) -0.3925(6) 0.2613(2) 0.106(4) Uiso 1 1 d D . . H11_3 H -0.0147 -0.4242 0.2540 0.127 Uiso 1 1 calc R . . N12_3 N -0.0755(3) -0.3697(5) 0.24260(17) 0.105(3) Uiso 1 1 d D . . N1_4 N -0.0099(4) -0.3331(5) 0.0704(2) 0.115(4) Uiso 1 1 d D . . C2_4 C -0.0272(5) -0.2700(7) 0.0557(3) 0.156(6) Uiso 1 1 d D . . H2_4 H -0.0382 -0.2312 0.0659 0.187 Uiso 1 1 calc R . . C3_4 C -0.0295(10) -0.2602(11) 0.0256(4) 0.309(15) Uiso 1 1 d D . . H3_4 H -0.0475 -0.2215 0.0139 0.371 Uiso 1 1 calc R . . C4_4 C -0.0039(12) -0.3099(12) 0.0143(5) 0.39(2) Uiso 1 1 d D . . H4_4 H 0.0045 -0.2976 -0.0032 0.468 Uiso 1 1 calc R . . C5_4 C 0.0095(8) -0.3763(9) 0.0278(3) 0.250(11) Uiso 1 1 d D . . H5_4 H 0.0195 -0.4156 0.0173 0.300 Uiso 1 1 calc R . . C6_4 C 0.0086(5) -0.3872(6) 0.0572(2) 0.148(6) Uiso 1 1 d D . . C7_4 C 0.0211(5) -0.4549(5) 0.0740(2) 0.142(6) Uiso 1 1 d D . . C8_4 C 0.0216(7) -0.5261(7) 0.0619(3) 0.206(9) Uiso 1 1 d D . . H8_4 H 0.0151 -0.5316 0.0409 0.247 Uiso 1 1 calc R . . C9_4 C 0.0310(8) -0.5874(7) 0.0794(3) 0.217(9) Uiso 1 1 d D . . H9_4 H 0.0318 -0.6354 0.0707 0.261 Uiso 1 1 calc R . . C10_4 C 0.0395(6) -0.5817(6) 0.1095(3) 0.169(7) Uiso 1 1 d D . . H10_4 H 0.0467 -0.6245 0.1220 0.203 Uiso 1 1 calc R . . C11_4 C 0.0372(5) -0.5099(7) 0.1209(2) 0.145(6) Uiso 1 1 d D . . H11_4 H 0.0414 -0.5044 0.1417 0.173 Uiso 1 1 calc R . . N12_4 N 0.0292(4) -0.4483(5) 0.1037(2) 0.130(4) Uiso 1 1 d D . . N1_5 N -0.1814(3) -0.0874(4) 0.1341(2) 0.097(3) Uiso 1 1 d D . . C2_5 C -0.2182(3) -0.0968(5) 0.1455(2) 0.096(4) Uiso 1 1 d D . . H2_5 H -0.2350 -0.1428 0.1419 0.115 Uiso 1 1 calc R . . C3_5 C -0.2322(4) -0.0414(6) 0.1622(3) 0.125(5) Uiso 1 1 d D . . H3_5 H -0.2572 -0.0494 0.1709 0.150 Uiso 1 1 calc R . . C4_5 C -0.2085(4) 0.0245(6) 0.1655(3) 0.129(5) Uiso 1 1 d D . . H4_5 H -0.2175 0.0639 0.1764 0.155 Uiso 1 1 calc R . . C5_5 C -0.1724(4) 0.0355(5) 0.1538(3) 0.117(5) Uiso 1 1 d D . . H5_5 H -0.1565 0.0824 0.1565 0.140 Uiso 1 1 calc R . . C6_5 C -0.1580(3) -0.0215(5) 0.1377(2) 0.095(4) Uiso 1 1 d D . . C7_5 C -0.1191(3) -0.0163(5) 0.1256(3) 0.105(4) Uiso 1 1 d D . . C8_5 C -0.0889(4) 0.0456(5) 0.1292(3) 0.115(5) Uiso 1 1 d D . . H8_5 H -0.0935 0.0873 0.1407 0.138 Uiso 1 1 calc R . . C9_5 C -0.0536(4) 0.0467(6) 0.1165(3) 0.129(5) Uiso 1 1 d D . . H9_5 H -0.0345 0.0902 0.1186 0.155 Uiso 1 1 calc R . . C10_5 C -0.0443(4) -0.0124(7) 0.1007(3) 0.138(5) Uiso 1 1 d D . . H10_5 H -0.0190 -0.0118 0.0920 0.165 Uiso 1 1 calc R . . C11_5 C -0.0742(4) -0.0744(6) 0.0981(3) 0.135(5) Uiso 1 1 d D . . H11_5 H -0.0687 -0.1171 0.0875 0.162 Uiso 1 1 calc R . . N12_5 N -0.1105(3) -0.0758(5) 0.1102(2) 0.100(3) Uiso 1 1 d D . . N1_6 N -0.2152(3) -0.0108(5) 0.04139(19) 0.097(3) Uiso 1 1 d D . . C2_6 C -0.1840(4) -0.0017(6) 0.0258(3) 0.121(5) Uiso 1 1 d D A . H2_6 H -0.1844 -0.0358 0.0101 0.146 Uiso 1 1 calc R . . C3_6 C -0.1507(4) 0.0558(7) 0.0316(3) 0.118(5) Uiso 1 1 d D . . H3_6 H -0.1272 0.0588 0.0214 0.142 Uiso 1 1 calc R A . C4_6 C -0.1537(4) 0.1070(7) 0.0524(3) 0.144(6) Uiso 1 1 d D A . H4_6 H -0.1321 0.1475 0.0567 0.173 Uiso 1 1 calc R . . C5_6 C -0.1864(4) 0.1021(6) 0.0672(3) 0.128(5) Uiso 1 1 d D . . H5_6 H -0.1877 0.1386 0.0817 0.154 Uiso 1 1 calc R A . C6_6 C -0.2185(3) 0.0430(6) 0.0611(2) 0.106(4) Uiso 1 1 d D A . C7_6 C -0.2548(4) 0.0342(5) 0.0752(3) 0.113(4) Uiso 1 1 d D . . C8_6 C -0.2736(4) 0.0928(6) 0.0881(3) 0.132(5) Uiso 1 1 d D A . H8_6 H -0.2615 0.1421 0.0882 0.159 Uiso 1 1 calc R . . C9_6 C -0.3087(5) 0.0795(7) 0.1003(4) 0.163(6) Uiso 1 1 d D . . H9_6 H -0.3212 0.1199 0.1089 0.196 Uiso 1 1 calc R A . C10_6 C -0.3268(4) 0.0099(7) 0.1006(3) 0.127(5) Uiso 1 1 d D A . H10_6 H -0.3515 0.0005 0.1094 0.152 Uiso 1 1 calc R . . C11_6 C -0.3076(4) -0.0472(6) 0.0873(3) 0.127(5) Uiso 1 1 d D . . H11_6 H -0.3198 -0.0965 0.0871 0.153 Uiso 1 1 calc R A . N12_6 N -0.2726(3) -0.0355(4) 0.0748(2) 0.101(3) Uiso 1 1 d D A . N1_7 N -0.4882(5) -0.1426(12) -0.0395(3) 0.120(2) Uiso 0.528(4) 1 d PD A 1 C2_7 C -0.5171(6) -0.1252(14) -0.0664(3) 0.120(2) Uiso 0.528(4) 1 d PD A 1 H2_7 H -0.5064 -0.1332 -0.0835 0.144 Uiso 0.528(4) 1 calc PR A 1 C3_7 C -0.5619(6) -0.0960(13) -0.0704(3) 0.120(2) Uiso 0.528(4) 1 d PD A 1 H3_7 H -0.5842 -0.0954 -0.0893 0.144 Uiso 0.528(4) 1 calc PR A 1 C4_7 C -0.5722(6) -0.0686(13) -0.0457(4) 0.120(2) Uiso 0.528(4) 1 d PD A 1 H4_7 H -0.5999 -0.0403 -0.0476 0.144 Uiso 0.528(4) 1 calc PR A 1 C5_7 C -0.5429(6) -0.0815(13) -0.0186(3) 0.120(2) Uiso 0.528(4) 1 d PD A 1 H5_7 H -0.5517 -0.0664 -0.0014 0.144 Uiso 0.528(4) 1 calc PR A 1 C6_7 C -0.4999(6) -0.1165(14) -0.0152(3) 0.120(2) Uiso 0.528(4) 1 d PD A 1 C7_7 C -0.4678(6) -0.1331(15) 0.0130(2) 0.120(2) Uiso 0.528(4) 1 d PD A 1 C8_7 C -0.4755(6) -0.1151(14) 0.0403(3) 0.120(2) Uiso 0.528(4) 1 d PD A 1 H8_7 H -0.5051 -0.0961 0.0409 0.144 Uiso 0.528(4) 1 calc PR A 1 C9_7 C -0.4416(7) -0.1245(15) 0.0659(3) 0.120(2) Uiso 0.528(4) 1 d PD A 1 H9_7 H -0.4463 -0.1076 0.0841 0.144 Uiso 0.528(4) 1 calc PR A 1 C10_7 C -0.4004(6) -0.1579(14) 0.0659(3) 0.120(2) Uiso 0.528(4) 1 d PD A 1 H10_7 H -0.3769 -0.1681 0.0839 0.144 Uiso 0.528(4) 1 calc PR A 1 C11_7 C -0.3944(6) -0.1765(14) 0.0382(3) 0.120(2) Uiso 0.528(4) 1 d PD A 1 H11_7 H -0.3664 -0.2014 0.0377 0.144 Uiso 0.528(4) 1 calc PR A 1 N12_7 N -0.4260(5) -0.1610(11) 0.0122(2) 0.120(2) Uiso 0.528(4) 1 d PD A 1 N1'_7 N -0.4931(3) -0.2029(15) -0.0381(3) 0.120(2) Uiso 0.472(4) 1 d PD A 2 C2'_7 C -0.5241(5) -0.2012(17) -0.0651(3) 0.120(2) Uiso 0.472(4) 1 d PD A 2 H2'_7 H -0.5127 -0.2048 -0.0821 0.144 Uiso 0.472(4) 1 calc PR A 2 C3'_7 C -0.5723(5) -0.1944(16) -0.0695(4) 0.120(2) Uiso 0.472(4) 1 d PD A 2 H3'_7 H -0.5929 -0.1826 -0.0884 0.144 Uiso 0.472(4) 1 calc PR A 2 C4'_7 C -0.5881(5) -0.2056(16) -0.0451(4) 0.120(2) Uiso 0.472(4) 1 d PD A 2 H4'_7 H -0.6208 -0.2092 -0.0473 0.144 Uiso 0.472(4) 1 calc PR A 2 C5'_7 C -0.5578(5) -0.2115(16) -0.0179(4) 0.120(2) Uiso 0.472(4) 1 d PD A 2 H5'_7 H -0.5692 -0.2219 -0.0012 0.144 Uiso 0.472(4) 1 calc PR A 2 C6'_7 C -0.5097(4) -0.2025(17) -0.0138(3) 0.120(2) Uiso 0.472(4) 1 d PD A 2 C7'_7 C -0.4757(4) -0.2048(18) 0.0144(3) 0.120(2) Uiso 0.472(4) 1 d PD A 2 C8'_7 C -0.4853(6) -0.1977(16) 0.0419(3) 0.120(2) Uiso 0.472(4) 1 d PD A 2 H8'_7 H -0.5167 -0.1991 0.0430 0.144 Uiso 0.472(4) 1 calc PR A 2 C9'_7 C -0.4500(7) -0.1887(17) 0.0670(3) 0.120(2) Uiso 0.472(4) 1 d PD A 2 H9'_7 H -0.4568 -0.1715 0.0846 0.144 Uiso 0.472(4) 1 calc PR A 2 C10'_7 C -0.4049(6) -0.2040(17) 0.0675(3) 0.120(2) Uiso 0.472(4) 1 d PD A 2 H10'_7 H -0.3806 -0.2072 0.0855 0.144 Uiso 0.472(4) 1 calc PR A 2 C11'_7 C -0.3967(5) -0.2147(16) 0.0397(3) 0.120(2) Uiso 0.472(4) 1 d PD A 2 H11'_7 H -0.3659 -0.2263 0.0391 0.144 Uiso 0.472(4) 1 calc PR A 2 N12'_7 N -0.4305(4) -0.2092(14) 0.0140(2) 0.120(2) Uiso 0.472(4) 1 d PD A 2 N1_8 N -0.4286(7) -0.2661(8) -0.0777(3) 0.111(2) Uiso 0.528(4) 1 d PD A 1 C2_8 C -0.4283(9) -0.2187(9) -0.1000(3) 0.111(2) Uiso 0.528(4) 1 d PD A 1 H2_8 H -0.4171 -0.1690 -0.0953 0.133 Uiso 0.528(4) 1 calc PR A 1 C3_8 C -0.4441(9) -0.2405(10) -0.1298(3) 0.111(2) Uiso 0.528(4) 1 d PD A 1 H3_8 H -0.4443 -0.2067 -0.1456 0.133 Uiso 0.528(4) 1 calc PR A 1 C4_8 C -0.4591(8) -0.3126(10) -0.1350(3) 0.111(2) Uiso 0.528(4) 1 d PD A 1 H4_8 H -0.4700 -0.3294 -0.1551 0.133 Uiso 0.528(4) 1 calc PR A 1 C5_8 C -0.4590(8) -0.3610(9) -0.1130(3) 0.111(2) Uiso 0.528(4) 1 d PD A 1 H5_8 H -0.4699 -0.4109 -0.1175 0.133 Uiso 0.528(4) 1 calc PR A 1 C6_8 C -0.4429(8) -0.3377(8) -0.0833(3) 0.111(2) Uiso 0.528(4) 1 d PD A 1 C7_8 C -0.4434(9) -0.3838(8) -0.0584(3) 0.111(2) Uiso 0.528(4) 1 d PD A 1 C8_8 C -0.4534(8) -0.4606(8) -0.0605(3) 0.111(2) Uiso 0.528(4) 1 d PD A 1 H8_8 H -0.4607 -0.4846 -0.0794 0.133 Uiso 0.528(4) 1 calc PR A 1 C9_8 C -0.4527(8) -0.5010(8) -0.0360(4) 0.111(2) Uiso 0.528(4) 1 d PD A 1 H9_8 H -0.4594 -0.5532 -0.0378 0.133 Uiso 0.528(4) 1 calc PR A 1 C10_8 C -0.4426(8) -0.4679(9) -0.0087(3) 0.111(2) Uiso 0.528(4) 1 d PD A 1 H10_8 H -0.4422 -0.4958 0.0087 0.133 Uiso 0.528(4) 1 calc PR A 1 C11_8 C -0.4328(9) -0.3914(9) -0.0074(3) 0.111(2) Uiso 0.528(4) 1 d PD A 1 H11_8 H -0.4252 -0.3674 0.0114 0.133 Uiso 0.528(4) 1 calc PR A 1 N12_8 N -0.4336(7) -0.3497(6) -0.0316(3) 0.111(2) Uiso 0.528(4) 1 d PD A 1 N1'_8 N -0.4379(8) -0.2316(8) -0.0795(2) 0.111(2) Uiso 0.472(4) 1 d PD A 2 C2'_8 C -0.4351(10) -0.1850(9) -0.1015(3) 0.111(2) Uiso 0.472(4) 1 d PD A 2 H2'_8 H -0.4226 -0.1362 -0.0966 0.133 Uiso 0.472(4) 1 calc PR A 2 C3'_8 C -0.4503(10) -0.2065(12) -0.1314(3) 0.111(2) Uiso 0.472(4) 1 d PD A 2 H3'_8 H -0.4467 -0.1750 -0.1470 0.133 Uiso 0.472(4) 1 calc PR A 2 C4'_8 C -0.4707(9) -0.2753(12) -0.1367(3) 0.111(2) Uiso 0.472(4) 1 d PD A 2 H4'_8 H -0.4847 -0.2899 -0.1568 0.133 Uiso 0.472(4) 1 calc PR A 2 C5'_8 C -0.4717(9) -0.3236(10) -0.1148(3) 0.111(2) Uiso 0.472(4) 1 d PD A 2 H5'_8 H -0.4845 -0.3723 -0.1196 0.133 Uiso 0.472(4) 1 calc PR A 2 C6'_8 C -0.4538(9) -0.3025(9) -0.0850(3) 0.111(2) Uiso 0.472(4) 1 d PD A 2 C7'_8 C -0.4603(9) -0.3438(8) -0.0602(3) 0.111(2) Uiso 0.472(4) 1 d PD A 2 C8'_8 C -0.4722(9) -0.4197(8) -0.0606(4) 0.111(2) Uiso 0.472(4) 1 d PD A 2 H8'_8 H -0.4775 -0.4476 -0.0785 0.133 Uiso 0.472(4) 1 calc PR A 2 C9'_8 C -0.4763(9) -0.4535(9) -0.0357(4) 0.111(2) Uiso 0.472(4) 1 d PD A 2 H9'_8 H -0.4870 -0.5039 -0.0369 0.133 Uiso 0.472(4) 1 calc PR A 2 C10'_8 C -0.4655(10) -0.4185(10) -0.0088(4) 0.111(2) Uiso 0.472(4) 1 d PD A 2 H10'_8 H -0.4680 -0.4432 0.0087 0.133 Uiso 0.472(4) 1 calc PR A 2 C11'_8 C -0.4506(9) -0.3442(9) -0.0085(3) 0.111(2) Uiso 0.472(4) 1 d PD A 2 H11'_8 H -0.4405 -0.3183 0.0099 0.133 Uiso 0.472(4) 1 calc PR A 2 N12'_8 N -0.4504(8) -0.3086(7) -0.0337(3) 0.111(2) Uiso 0.472(4) 1 d PD A 2 N1_9 N -0.2929(3) -0.2050(5) -0.1154(2) 0.102(3) Uiso 1 1 d D . . C2_9 C -0.3350(3) -0.2175(6) -0.1343(3) 0.112(4) Uiso 1 1 d D A . H2_9 H -0.3592 -0.1817 -0.1356 0.135 Uiso 1 1 calc R . . C3_9 C -0.3446(4) -0.2812(7) -0.1522(3) 0.146(6) Uiso 1 1 d D . . H3_9 H -0.3755 -0.2942 -0.1632 0.176 Uiso 1 1 calc R A . C4_9 C -0.3071(4) -0.3237(7) -0.1531(3) 0.158(6) Uiso 1 1 d D A . H4_9 H -0.3114 -0.3640 -0.1669 0.190 Uiso 1 1 calc R . . C5_9 C -0.2639(4) -0.3109(6) -0.1351(3) 0.136(5) Uiso 1 1 d D . . H5_9 H -0.2385 -0.3424 -0.1359 0.163 Uiso 1 1 calc R A . C6_9 C -0.2567(3) -0.2507(6) -0.1151(2) 0.099(4) Uiso 1 1 d D A . C7_9 C -0.2125(3) -0.2327(6) -0.0951(2) 0.082(3) Uiso 1 1 d D . . C8_9 C -0.1696(3) -0.2594(6) -0.0975(2) 0.112(4) Uiso 1 1 d D A . H8_9 H -0.1685 -0.2897 -0.1140 0.134 Uiso 1 1 calc R . . C9_9 C -0.1297(3) -0.2425(7) -0.0765(2) 0.112(4) Uiso 1 1 d D . . H9_9 H -0.1012 -0.2646 -0.0776 0.135 Uiso 1 1 calc R A . C10_9 C -0.1294(3) -0.1945(7) -0.0537(2) 0.120(5) Uiso 1 1 d D A . H10_9 H -0.1012 -0.1806 -0.0395 0.143 Uiso 1 1 calc R . . C11_9 C -0.1728(3) -0.1666(7) -0.0526(2) 0.115(5) Uiso 1 1 d D . . H11_9 H -0.1740 -0.1353 -0.0364 0.137 Uiso 1 1 calc R A . N12_9 N -0.2129(3) -0.1825(5) -0.07349(18) 0.092(3) Uiso 1 1 d D A . N1_10 N -0.1711(3) -0.0408(5) -0.1222(2) 0.112(3) Uiso 1 1 d D . . C2_10 C -0.1338(4) -0.0116(7) -0.1023(3) 0.140(5) Uiso 1 1 d D . . H2_10 H -0.1380 0.0302 -0.0908 0.168 Uiso 1 1 calc R . . C3_10 C -0.0889(4) -0.0412(8) -0.0981(3) 0.159(6) Uiso 1 1 d D . . H3_10 H -0.0626 -0.0225 -0.0833 0.191 Uiso 1 1 calc R . . C4_10 C -0.0851(4) -0.0982(8) -0.1166(3) 0.149(6) Uiso 1 1 d D . . H4_10 H -0.0551 -0.1190 -0.1148 0.179 Uiso 1 1 calc R . . C5_10 C -0.1218(3) -0.1264(7) -0.1372(3) 0.134(5) Uiso 1 1 d D . . H5_10 H -0.1174 -0.1657 -0.1499 0.161 Uiso 1 1 calc R . . C6_10 C -0.1668(3) -0.0977(6) -0.1400(2) 0.107(4) Uiso 1 1 d D . . C7_10 C -0.2085(3) -0.1261(6) -0.1599(2) 0.091(4) Uiso 1 1 d D . . C8_10 C -0.2106(4) -0.1854(7) -0.1797(3) 0.142(6) Uiso 1 1 d D . . H8_10 H -0.1825 -0.2096 -0.1804 0.170 Uiso 1 1 calc R . . C9_10 C -0.2516(4) -0.2090(7) -0.1980(3) 0.129(5) Uiso 1 1 d D . . H9_10 H -0.2520 -0.2502 -0.2109 0.155 Uiso 1 1 calc R . . C10_10 C -0.2926(4) -0.1744(7) -0.1979(3) 0.125(5) Uiso 1 1 d D . . H10_10 H -0.3217 -0.1897 -0.2109 0.150 Uiso 1 1 calc R . . C11_10 C -0.2894(3) -0.1156(6) -0.1778(2) 0.112(4) Uiso 1 1 d D . . H11_10 H -0.3173 -0.0904 -0.1773 0.134 Uiso 1 1 calc R . . N12_10 N -0.2489(3) -0.0927(5) -0.15918(19) 0.104(3) Uiso 1 1 d D . . N1_11 N -0.1385(4) 0.3871(5) -0.1025(2) 0.121(4) Uiso 1 1 d D . . C2_11 C -0.1482(5) 0.4532(7) -0.1166(3) 0.145(6) Uiso 1 1 d D . . H2_11 H -0.1530 0.4542 -0.1375 0.174 Uiso 1 1 calc R . . C3_11 C -0.1516(7) 0.5206(7) -0.1022(4) 0.205(9) Uiso 1 1 d D . . H3_11 H -0.1560 0.5672 -0.1124 0.246 Uiso 1 1 calc R . . C4_11 C -0.1483(8) 0.5157(7) -0.0726(4) 0.223(10) Uiso 1 1 d D . . H4_11 H -0.1488 0.5602 -0.0615 0.268 Uiso 1 1 calc R . . C5_11 C -0.1443(8) 0.4488(7) -0.0589(3) 0.216(9) Uiso 1 1 d D . . H5_11 H -0.1477 0.4455 -0.0393 0.260 Uiso 1 1 calc R . . C6_11 C -0.1350(6) 0.3840(5) -0.0731(2) 0.171(7) Uiso 1 1 d D . . C7_11 C -0.1287(8) 0.3113(6) -0.0598(3) 0.203(9) Uiso 1 1 d D . . C8_11 C -0.1237(13) 0.2967(9) -0.0297(3) 0.39(2) Uiso 1 1 d D . . H8_11 H -0.1305 0.3348 -0.0173 0.468 Uiso 1 1 calc R . . C9_11 C -0.1094(14) 0.2285(10) -0.0183(3) 0.44(3) Uiso 1 1 d D . . H9_11 H -0.0962 0.2231 0.0025 0.530 Uiso 1 1 calc R . . C10_11 C -0.1134(6) 0.1674(7) -0.0362(3) 0.175(7) Uiso 1 1 d D . . H10_11 H -0.1120 0.1175 -0.0288 0.210 Uiso 1 1 calc R . . C11_11 C -0.1197(5) 0.1832(5) -0.0663(3) 0.123(5) Uiso 1 1 d D . . H11_11 H -0.1184 0.1429 -0.0794 0.148 Uiso 1 1 calc R . . N12_11 N -0.1274(4) 0.2527(5) -0.07768(19) 0.110(3) Uiso 1 1 d D . . N1_12 N -0.2857(3) 0.3588(5) -0.2003(2) 0.112(3) Uiso 1 1 d D . . C2_12 C -0.2426(3) 0.3875(6) -0.1941(3) 0.119(5) Uiso 1 1 d D . . H2_12 H -0.2170 0.3536 -0.1904 0.142 Uiso 1 1 calc R . . C3_12 C -0.2329(4) 0.4640(6) -0.1926(3) 0.120(5) Uiso 1 1 d D . . H3_12 H -0.2019 0.4827 -0.1883 0.144 Uiso 1 1 calc R . . C4_12 C -0.2706(4) 0.5106(6) -0.1978(4) 0.153(6) Uiso 1 1 d D . . H4_12 H -0.2661 0.5634 -0.1982 0.184 Uiso 1 1 calc R . . C5_12 C -0.3138(4) 0.4828(5) -0.2023(3) 0.136(5) Uiso 1 1 d D . . H5_12 H -0.3393 0.5164 -0.2045 0.163 Uiso 1 1 calc R . . C6_12 C -0.3224(3) 0.4064(5) -0.2040(3) 0.113(4) Uiso 1 1 d D . . C7_12 C -0.3671(3) 0.3720(5) -0.2090(3) 0.133(5) Uiso 1 1 d D . . C8_12 C -0.4084(4) 0.4117(6) -0.2114(4) 0.174(7) Uiso 1 1 d D . . H8_12 H -0.4081 0.4649 -0.2105 0.209 Uiso 1 1 calc R . . C9_12 C -0.4488(4) 0.3737(8) -0.2150(5) 0.203(8) Uiso 1 1 d D . . H9_12 H -0.4760 0.4005 -0.2141 0.244 Uiso 1 1 calc R . . C10_12 C -0.4520(4) 0.2986(8) -0.2200(5) 0.206(9) Uiso 1 1 d D . . H10_12 H -0.4813 0.2734 -0.2253 0.248 Uiso 1 1 calc R . . C11_12 C -0.4098(4) 0.2602(6) -0.2167(3) 0.146(6) Uiso 1 1 d D . . H11_12 H -0.4102 0.2071 -0.2187 0.175 Uiso 1 1 calc R . . N12_12 N -0.3689(3) 0.2965(5) -0.2110(2) 0.121(4) Uiso 1 1 d D . . N1_13 N -0.3043(4) 0.2324(5) -0.2564(2) 0.133(4) Uiso 1 1 d D . . C2_13 C -0.2847(5) 0.2841(7) -0.2701(3) 0.156(6) Uiso 1 1 d D . . H2_13 H -0.2712 0.3277 -0.2594 0.188 Uiso 1 1 calc R . . C3_13 C -0.2835(6) 0.2754(8) -0.2997(3) 0.166(7) Uiso 1 1 d D . . H3_13 H -0.2686 0.3111 -0.3091 0.199 Uiso 1 1 calc R . . C4_13 C -0.3047(6) 0.2135(8) -0.3142(3) 0.171(7) Uiso 1 1 d D . . H4_13 H -0.3057 0.2072 -0.3345 0.205 Uiso 1 1 calc R . . C5_13 C -0.3244(5) 0.1609(7) -0.3011(2) 0.151(6) Uiso 1 1 d D . . H5_13 H -0.3383 0.1177 -0.3118 0.181 Uiso 1 1 calc R . . C6_13 C -0.3242(5) 0.1707(6) -0.2712(2) 0.121(5) Uiso 1 1 d D . . C7_13 C -0.3447(4) 0.1185(6) -0.2553(2) 0.113(4) Uiso 1 1 d D . . C8_13 C -0.3712(5) 0.0565(6) -0.2680(2) 0.135(5) Uiso 1 1 d D . . H8_13 H -0.3777 0.0484 -0.2889 0.162 Uiso 1 1 calc R . . C9_13 C -0.3878(5) 0.0082(7) -0.2514(3) 0.150(6) Uiso 1 1 d D . . H9_13 H -0.4066 -0.0330 -0.2607 0.180 Uiso 1 1 calc R . . C10_13 C -0.3780(5) 0.0176(6) -0.2214(3) 0.129(5) Uiso 1 1 d D . . H10_13 H -0.3891 -0.0166 -0.2093 0.154 Uiso 1 1 calc R . . C11_13 C -0.3510(4) 0.0796(6) -0.2095(2) 0.119(5) Uiso 1 1 d D . . H11_13 H -0.3441 0.0874 -0.1886 0.143 Uiso 1 1 calc R . . N12_13 N -0.3342(4) 0.1290(5) -0.22546(19) 0.119(4) Uiso 1 1 d D . . C1_14 C 0.1012(3) -0.3561(7) 0.1766(3) 0.102(4) Uiso 1 1 d D . . O1_14 O 0.0591(3) -0.3666(4) 0.16375(17) 0.100(3) Uiso 1 1 d D . . C2_14 C 0.1160(5) -0.3720(9) 0.2099(3) 0.139(5) Uiso 1 1 d D . . H2A_14 H 0.1495 -0.3621 0.2180 0.208 Uiso 1 1 calc R . . H2B_14 H 0.1096 -0.4247 0.2134 0.208 Uiso 1 1 calc R . . H2C_14 H 0.0983 -0.3396 0.2199 0.208 Uiso 1 1 calc R . . O2_14 O 0.1334(3) -0.3350(4) 0.16551(16) 0.095(2) Uiso 1 1 d D . . C1_15 C -0.2582(4) -0.2480(7) 0.0896(2) 0.098(4) Uiso 1 1 d D A . O1_15 O -0.2760(3) -0.2072(4) 0.06776(18) 0.098(2) Uiso 1 1 d D . . C2_15 C -0.2893(5) -0.3164(8) 0.0945(3) 0.141(5) Uiso 1 1 d D . . H2A_15 H -0.3193 -0.3158 0.0791 0.211 Uiso 1 1 calc R A . H2B_15 H -0.2949 -0.3120 0.1142 0.211 Uiso 1 1 calc R . . H2C_15 H -0.2730 -0.3635 0.0934 0.211 Uiso 1 1 calc R . . O2_15 O -0.2187(3) -0.2424(4) 0.10759(17) 0.092(2) Uiso 1 1 d D . . C1_16 C -0.3489(4) -0.0126(6) -0.1273(2) 0.094(4) Uiso 1 1 d D A . O1_16 O -0.3185(3) 0.0122(5) -0.13957(18) 0.109(3) Uiso 1 1 d D . . C2_16 C -0.3969(5) 0.0199(8) -0.1387(3) 0.137(5) Uiso 1 1 d D . . H2A_16 H -0.4176 -0.0023 -0.1279 0.205 Uiso 1 1 calc R . . H2B_16 H -0.4090 0.0089 -0.1600 0.205 Uiso 1 1 calc R . . H2C_16 H -0.3955 0.0743 -0.1357 0.205 Uiso 1 1 calc R . . O2_16 O -0.3425(3) -0.0651(4) -0.10789(17) 0.097(2) Uiso 1 1 d D . . C1_17 C -0.0284(4) -0.1932(6) 0.1848(2) 0.080(3) Uiso 1 1 d D . . C2_17 C -0.0106(4) -0.1912(7) 0.1572(3) 0.090(4) Uiso 1 1 d . . . H2A_17 H -0.0206 -0.1435 0.1465 0.108 Uiso 1 1 calc R . . H2B_17 H 0.0241 -0.1918 0.1636 0.108 Uiso 1 1 calc R . . O2_17 O -0.0265(2) -0.2512(4) 0.13774(16) 0.085(2) Uiso 1 1 d . . . C3_17 C -0.0810(4) -0.1761(7) 0.1774(3) 0.096(4) Uiso 1 1 d . A . H3A_17 H -0.0927 -0.1897 0.1945 0.115 Uiso 1 1 calc R . . H3B_17 H -0.0861 -0.1217 0.1737 0.115 Uiso 1 1 calc R . . O3_17 O -0.1068(2) -0.2175(4) 0.15129(16) 0.084(2) Uiso 1 1 d . . . C4_17 C -0.0197(5) -0.2722(7) 0.1990(3) 0.103(4) Uiso 1 1 d . A . H4A_17 H 0.0128 -0.2879 0.2006 0.124 Uiso 1 1 calc R . . H4B_17 H -0.0237 -0.2704 0.2194 0.124 Uiso 1 1 calc R . . O4_17 O -0.0504(3) -0.3237(4) 0.18222(16) 0.090(2) Uiso 1 1 d . . . C5_17 C -0.0019(6) -0.1367(8) 0.2081(3) 0.142(6) Uiso 1 1 d D . . H5A_17 H -0.0201 -0.1276 0.2226 0.170 Uiso 1 1 calc R . . H5B_17 H 0.0285 -0.1587 0.2191 0.170 Uiso 1 1 calc R . . C6_17 C 0.0065(9) -0.0645(10) 0.1952(6) 0.289(13) Uiso 1 1 d D . . H6A_17 H 0.0235 -0.0309 0.2111 0.434 Uiso 1 1 calc R . . H6B_17 H -0.0235 -0.0417 0.1847 0.434 Uiso 1 1 calc R . . H6C_17 H 0.0251 -0.0729 0.1811 0.434 Uiso 1 1 calc R . . C1_18 C -0.1300(4) -0.4156(7) 0.0970(3) 0.090(4) Uiso 1 1 d . . . C2_18 C -0.0823(4) -0.4385(7) 0.1080(3) 0.110(4) Uiso 1 1 d . A . H2A_18 H -0.0707 -0.4524 0.0908 0.132 Uiso 1 1 calc R . . H2B_18 H -0.0811 -0.4842 0.1202 0.132 Uiso 1 1 calc R . . O2_18 O -0.0507(3) -0.3833(4) 0.12561(17) 0.096(2) Uiso 1 1 d . . . C3_18 C -0.1337(4) -0.3394(6) 0.0817(3) 0.092(4) Uiso 1 1 d . A . H3A_18 H -0.1147 -0.3399 0.0673 0.111 Uiso 1 1 calc R . . H3B_18 H -0.1667 -0.3301 0.0704 0.111 Uiso 1 1 calc R . . O3_18 O -0.1177(2) -0.2795(4) 0.10290(16) 0.085(2) Uiso 1 1 d . . . C4_18 C -0.1541(5) -0.4120(8) 0.1228(3) 0.109(4) Uiso 1 1 d . A . H4A_18 H -0.1846 -0.3859 0.1159 0.130 Uiso 1 1 calc R . . H4B_18 H -0.1599 -0.4634 0.1290 0.130 Uiso 1 1 calc R . . O4_18 O -0.1243(3) -0.3724(4) 0.14749(17) 0.092(2) Uiso 1 1 d . . . C5_18 C -0.1567(5) -0.4773(8) 0.0740(3) 0.130(5) Uiso 1 1 d . . . H5A_18 H -0.1459 -0.4740 0.0558 0.156 Uiso 1 1 calc R . . H5B_18 H -0.1481 -0.5276 0.0828 0.156 Uiso 1 1 calc R . . C6_18 C -0.2075(5) -0.4706(9) 0.0655(3) 0.144(6) Uiso 1 1 d . . . H6A_18 H -0.2213 -0.5109 0.0516 0.217 Uiso 1 1 calc R . . H6B_18 H -0.2167 -0.4219 0.0558 0.217 Uiso 1 1 calc R . . H6C_18 H -0.2188 -0.4743 0.0832 0.217 Uiso 1 1 calc R . . C1_19 C -0.2805(5) -0.3030(8) -0.0191(3) 0.106(4) Uiso 1 1 d . A . C2_19 C -0.3219(5) -0.3011(8) -0.0043(3) 0.115(5) Uiso 1 1 d . . . H2A_19 H -0.3435 -0.3433 -0.0120 0.138 Uiso 1 1 calc R A . H2B_19 H -0.3095 -0.3070 0.0175 0.138 Uiso 1 1 calc R . . O2_19 O -0.3457(3) -0.2343(5) -0.01069(17) 0.099(2) Uiso 1 1 d . A . C3_19 C -0.2995(4) -0.2786(7) -0.0506(3) 0.093(4) Uiso 1 1 d . . . H3A_19 H -0.2775 -0.2942 -0.0619 0.112 Uiso 1 1 calc R A . H3B_19 H -0.3296 -0.3046 -0.0592 0.112 Uiso 1 1 calc R . . O3_19 O -0.3068(3) -0.2016(4) -0.05389(16) 0.092(2) Uiso 1 1 d . A . C4_19 C -0.2437(5) -0.2561(7) -0.0022(3) 0.107(4) Uiso 1 1 d . . . H4A_19 H -0.2193 -0.2519 -0.0129 0.129 Uiso 1 1 calc R A . H4B_19 H -0.2293 -0.2803 0.0172 0.129 Uiso 1 1 calc R . . O4_19 O -0.2588(3) -0.1815(4) 0.00298(16) 0.093(2) Uiso 1 1 d . A . C5_19 C -0.2632(5) -0.3880(8) -0.0165(3) 0.137(5) Uiso 1 1 d . . . H5A_19 H -0.2648 -0.4090 0.0028 0.165 Uiso 1 1 calc R A . H5B_19 H -0.2842 -0.4179 -0.0326 0.165 Uiso 1 1 calc R . . C6_19 C -0.2137(8) -0.3935(12) -0.0188(5) 0.221(9) Uiso 1 1 d . A . H6A_19 H -0.2037 -0.4461 -0.0168 0.332 Uiso 1 1 calc R . . H6B_19 H -0.1930 -0.3638 -0.0029 0.332 Uiso 1 1 calc R . . H6C_19 H -0.2123 -0.3743 -0.0382 0.332 Uiso 1 1 calc R . . C1_20 C -0.3496(5) 0.0086(8) -0.0254(3) 0.126(5) Uiso 1 1 d . A . C2_20 C -0.3405(5) -0.0183(8) 0.0064(3) 0.121(5) Uiso 1 1 d . . . H2A_20 H -0.3220 0.0200 0.0200 0.146 Uiso 1 1 calc R A . H2B_20 H -0.3708 -0.0242 0.0112 0.146 Uiso 1 1 calc R . . O2_20 O -0.3156(3) -0.0889(4) 0.01141(17) 0.096(2) Uiso 1 1 d . A . C3_20 C -0.3027(4) 0.0069(7) -0.0346(3) 0.110(4) Uiso 1 1 d . . . H3A_20 H -0.3062 0.0364 -0.0531 0.131 Uiso 1 1 calc R A . H3B_20 H -0.2772 0.0293 -0.0187 0.131 Uiso 1 1 calc R . . O3_20 O -0.2918(2) -0.0697(4) -0.03948(16) 0.087(2) Uiso 1 1 d . A . C4_20 C -0.3852(5) -0.0454(8) -0.0448(3) 0.117(5) Uiso 1 1 d . . . H4A_20 H -0.4162 -0.0330 -0.0422 0.141 Uiso 1 1 calc R A . H4B_20 H -0.3866 -0.0349 -0.0658 0.141 Uiso 1 1 calc R . . O4_20 O -0.3787(3) -0.1187(5) -0.04050(18) 0.105(3) Uiso 1 1 d . A . C5_20 C -0.3638(6) 0.0952(9) -0.0260(4) 0.153(6) Uiso 1 1 d . . . H5A_20 H -0.3353 0.1252 -0.0173 0.184 Uiso 0.62(2) 1 calc PR A 1 H5B_20 H -0.3852 0.1023 -0.0133 0.184 Uiso 0.62(2) 1 calc PR A 1 H5C_20 H -0.3875 0.1000 -0.0148 0.184 Uiso 0.38(2) 1 calc PR A 2 H5D_20 H -0.3794 0.1086 -0.0469 0.184 Uiso 0.38(2) 1 calc PR A 2 C6A_20 C -0.3893(10) 0.1266(15) -0.0595(6) 0.165(12) Uiso 0.62(2) 1 d P A 1 H6A1_20 H -0.3968 0.1799 -0.0584 0.247 Uiso 0.62(2) 1 calc PR A 1 H6A2_20 H -0.4181 0.0983 -0.0680 0.247 Uiso 0.62(2) 1 calc PR A 1 H6A3_20 H -0.3682 0.1204 -0.0721 0.247 Uiso 0.62(2) 1 calc PR A 1 C6B_20 C -0.3227(14) 0.160(2) -0.0126(9) 0.140(17) Uiso 0.38(2) 1 d P A 2 H6B1_20 H -0.3373 0.2098 -0.0144 0.210 Uiso 0.38(2) 1 calc PR A 2 H6B2_20 H -0.2995 0.1588 -0.0239 0.210 Uiso 0.38(2) 1 calc PR A 2 H6B3_20 H -0.3073 0.1495 0.0084 0.210 Uiso 0.38(2) 1 calc PR A 2 C1_21 C -0.1750(5) 0.1052(7) -0.1933(3) 0.103(4) Uiso 1 1 d . . . C2_21 C -0.1969(5) 0.1827(7) -0.2076(3) 0.105(4) Uiso 1 1 d . . . H2A_21 H -0.1718 0.2204 -0.2059 0.126 Uiso 1 1 calc R . . H2B_21 H -0.2132 0.1757 -0.2290 0.126 Uiso 1 1 calc R . . O2_21 O -0.2302(3) 0.2087(4) -0.19159(18) 0.101(3) Uiso 1 1 d . . . C3_21 C -0.1408(4) 0.1206(7) -0.1637(3) 0.098(4) Uiso 1 1 d . . . H3A_21 H -0.1311 0.0724 -0.1534 0.117 Uiso 1 1 calc R . . H3B_21 H -0.1126 0.1446 -0.1670 0.117 Uiso 1 1 calc R . . O3_21 O -0.1594(3) 0.1681(4) -0.14501(17) 0.093(2) Uiso 1 1 d . . . C4_21 C -0.2143(4) 0.0564(7) -0.1921(3) 0.104(4) Uiso 1 1 d . . . H4A_21 H -0.2038 0.0035 -0.1902 0.125 Uiso 1 1 calc R . . H4B_21 H -0.2396 0.0612 -0.2109 0.125 Uiso 1 1 calc R . . O4_21 O -0.2330(3) 0.0761(4) -0.16673(17) 0.096(2) Uiso 1 1 d . . . C5_21 C -0.1505(5) 0.0724(8) -0.2163(3) 0.118(5) Uiso 1 1 d . . . H5A_21 H -0.1747 0.0605 -0.2350 0.142 Uiso 1 1 calc R . . H5B_21 H -0.1297 0.1111 -0.2208 0.142 Uiso 1 1 calc R . . C6_21 C -0.1213(5) 0.0002(8) -0.2050(3) 0.123(5) Uiso 1 1 d . . . H6A_21 H -0.1066 -0.0171 -0.2202 0.184 Uiso 1 1 calc R . . H6B_21 H -0.1419 -0.0392 -0.2012 0.184 Uiso 1 1 calc R . . H6C_21 H -0.0971 0.0115 -0.1866 0.184 Uiso 1 1 calc R . . C1_22 C -0.2754(5) 0.2370(8) -0.1128(3) 0.119(5) Uiso 1 1 d . A . C2_22 C -0.3107(5) 0.2127(8) -0.1402(3) 0.112(4) Uiso 1 1 d . . . H2A_22 H -0.3270 0.1675 -0.1359 0.134 Uiso 1 1 calc R . . H2B_22 H -0.3343 0.2529 -0.1469 0.134 Uiso 1 1 calc R . . O2_22 O -0.2892(3) 0.1961(5) -0.16376(18) 0.103(3) Uiso 1 1 d . . . C3_22 C -0.2473(5) 0.1684(7) -0.0971(3) 0.110(4) Uiso 1 1 d . . . H3A_22 H -0.2206 0.1854 -0.0806 0.133 Uiso 1 1 calc R . . H3B_22 H -0.2676 0.1361 -0.0887 0.133 Uiso 1 1 calc R . . O3_22 O -0.2305(3) 0.1265(4) -0.11848(17) 0.091(2) Uiso 1 1 d . . . C4_22 C -0.2441(5) 0.2996(7) -0.1192(3) 0.110(4) Uiso 1 1 d . . . H4A_22 H -0.2637 0.3384 -0.1320 0.132 Uiso 1 1 calc R . . H4B_22 H -0.2267 0.3237 -0.1003 0.132 Uiso 1 1 calc R . . O4_22 O -0.2109(3) 0.2689(4) -0.13430(17) 0.096(2) Uiso 1 1 d . . . C5_22 C -0.3025(6) 0.2733(9) -0.0906(4) 0.137(5) Uiso 1 1 d . . . H5A_22 H -0.2794 0.2847 -0.0714 0.164 Uiso 0.62(2) 1 calc PR A 1 H5B_22 H -0.3166 0.3214 -0.0992 0.164 Uiso 0.62(2) 1 calc PR A 1 H5C_22 H -0.3148 0.3232 -0.0983 0.164 Uiso 0.38(2) 1 calc PR A 2 H5D_22 H -0.3295 0.2411 -0.0903 0.164 Uiso 0.38(2) 1 calc PR A 2 C6A_22 C -0.3410(13) 0.224(2) -0.0846(8) 0.233(18) Uiso 0.62(2) 1 d P A 1 H6A1_22 H -0.3563 0.2506 -0.0715 0.349 Uiso 0.62(2) 1 calc PR A 1 H6A2_22 H -0.3272 0.1772 -0.0749 0.349 Uiso 0.62(2) 1 calc PR A 1 H6A3_22 H -0.3642 0.2121 -0.1034 0.349 Uiso 0.62(2) 1 calc PR A 1 C6B_22 C -0.277(2) 0.280(3) -0.0649(14) 0.21(3) Uiso 0.38(2) 1 d P A 2 H6B1_22 H -0.2946 0.3043 -0.0525 0.322 Uiso 0.38(2) 1 calc PR A 2 H6B2_22 H -0.2499 0.3115 -0.0650 0.322 Uiso 0.38(2) 1 calc PR A 2 H6B3_22 H -0.2662 0.2308 -0.0567 0.322 Uiso 0.38(2) 1 calc PR A 2 N1_23 N 0.0628(4) -0.2488(7) 0.1183(2) 0.112(3) Uiso 1 1 d . . . N2_23 N 0.0491(4) -0.1861(9) 0.1070(3) 0.131(4) Uiso 1 1 d . A . N3_23 N 0.0355(5) -0.1267(8) 0.0966(3) 0.143(4) Uiso 1 1 d . . . N1_24 N -0.1799(3) -0.1657(5) 0.0618(2) 0.091(3) Uiso 1 1 d . . . N2_24 N -0.1547(5) -0.1687(7) 0.0461(3) 0.126(4) Uiso 1 1 d . A . N3_24 N -0.1306(5) -0.1778(8) 0.0309(3) 0.156(5) Uiso 1 1 d . . . N1_25 N -0.2398(4) -0.0225(6) -0.0849(3) 0.107(3) Uiso 1 1 d . . . N2_25 N -0.2130(7) 0.0032(10) -0.0648(5) 0.176(6) Uiso 1 1 d . A . N3_25 N -0.1928(8) 0.0321(13) -0.0435(6) 0.252(10) Uiso 1 1 d . . . Cl1_26 Cl 0.35479(14) -0.6694(3) 0.34692(9) 0.1492(16) Uani 1 1 d GD . . O11_26 O 0.3244(3) -0.6870(6) 0.36484(19) 0.170(4) Uiso 1 1 d GD . . O21_26 O 0.3761(4) -0.5981(6) 0.3556(3) 0.341(11) Uiso 1 1 d G . . O31_26 O 0.3285(3) -0.6669(7) 0.31637(16) 0.221(6) Uiso 1 1 d G . . O41_26 O 0.3902(4) -0.7255(7) 0.3509(3) 0.438(17) Uiso 1 1 d G . . Cl2_26 Cl 0.14626(13) -0.62870(19) 0.17857(9) 0.1375(14) Uani 1 1 d GD . . O12_26 O 0.1749(3) -0.6480(4) 0.20765(15) 0.175(4) Uiso 1 1 d GD . . O22_26 O 0.1740(3) -0.6304(4) 0.15788(17) 0.170(4) Uiso 1 1 d G . . O32_26 O 0.1275(3) -0.5548(4) 0.17924(17) 0.143(3) Uiso 1 1 d G . . O42_26 O 0.1087(3) -0.6815(4) 0.1695(2) 0.222(6) Uiso 1 1 d G . . Cl3_26 Cl 0.09380(17) -0.3457(3) 0.28678(11) 0.186(2) Uani 1 1 d GD . . O13_26 O 0.0886(4) -0.3235(5) 0.31650(18) 0.224(6) Uiso 1 1 d GD . . O23_26 O 0.1438(3) -0.3379(5) 0.2868(2) 0.201(5) Uiso 1 1 d G . . O33_26 O 0.0641(3) -0.2960(5) 0.26332(19) 0.203(5) Uiso 1 1 d G . . O43_26 O 0.0787(3) -0.4253(4) 0.2804(2) 0.214(6) Uiso 1 1 d G . . Cl4_26 Cl -0.44879(15) -0.1528(3) -0.21054(10) 0.185(2) Uani 1 1 d GD . . O14_26 O -0.4398(4) -0.1433(6) -0.23949(17) 0.225(6) Uiso 1 1 d GD . . O24_26 O -0.4634(3) -0.2300(4) -0.2075(2) 0.199(5) Uiso 1 1 d G . . O34_26 O -0.4858(3) -0.1014(5) -0.2081(2) 0.309(10) Uiso 1 1 d G . . O44_26 O -0.4062(3) -0.1366(6) -0.18698(18) 0.197(5) Uiso 1 1 d G . . Cl5_26 Cl 0.0145(2) -0.1895(4) -0.05713(13) 0.219(3) Uani 1 1 d GD . . O15_26 O 0.0619(3) -0.2137(11) -0.0432(4) 0.372(13) Uiso 1 1 d GD . . O25_26 O 0.0098(6) -0.1108(5) -0.0507(4) 0.46(2) Uiso 1 1 d G . . O35_26 O -0.0177(4) -0.2332(8) -0.0456(3) 0.266(8) Uiso 1 1 d G . . O45_26 O 0.0038(6) -0.2001(11) -0.0890(2) 0.47(2) Uiso 1 1 d G . . Cl6_26 Cl -0.4642(2) 0.0003(4) -0.33919(11) 0.215(3) Uani 1 1 d G . . O16_26 O -0.4872(4) -0.0200(7) -0.3685(2) 0.198(5) Uiso 1 1 d G . . O26_26 O -0.4427(5) -0.0629(7) -0.3235(3) 0.300(9) Uiso 1 1 d G . . O36_26 O -0.4966(5) 0.0296(10) -0.3254(3) 0.395(14) Uiso 1 1 d G . . O46_26 O -0.4303(5) 0.0546(8) -0.3393(3) 0.428(18) Uiso 1 1 d G . . 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_1 0.0870(14) 0.0841(14) 0.0858(14) 0.0039(11) 0.0237(11) 0.0016(11) Mn2_1 0.1024(16) 0.0908(15) 0.0926(15) 0.0153(12) 0.0371(12) 0.0117(12) Mn3_1 0.1007(16) 0.1025(17) 0.1094(17) 0.0238(13) 0.0346(13) 0.0061(12) Mn4_1 0.0792(14) 0.0780(14) 0.0957(15) 0.0013(11) 0.0145(11) -0.0060(10) Mn5_1 0.0635(13) 0.1174(17) 0.0826(14) -0.0143(12) 0.0232(10) -0.0002(11) Mn6_1 0.0748(13) 0.1047(16) 0.0858(14) 0.0036(12) 0.0145(11) 0.0010(11) Mn7'_1 0.045(4) 0.212(6) 0.0884(17) -0.039(3) 0.031(2) -0.082(4) Mn7_1 0.045(4) 0.212(6) 0.0884(17) -0.039(3) 0.031(2) -0.082(4) Mn8_1 0.0777(14) 0.1002(15) 0.0879(14) -0.0071(12) 0.0304(11) -0.0057(11) Mn9_1 0.1000(16) 0.0968(16) 0.0904(15) 0.0062(12) 0.0383(12) 0.0174(12) Mn10_1 0.1153(17) 0.0865(15) 0.0951(16) 0.0116(12) 0.0453(13) 0.0052(12) Mn11_1 0.1218(19) 0.1225(19) 0.1137(19) 0.0194(15) 0.0309(15) 0.0277(15) Mn12_1 0.0824(14) 0.1026(16) 0.1057(16) 0.0112(13) 0.0274(12) 0.0036(11) Cl1_26 0.131(3) 0.203(5) 0.119(3) 0.014(3) 0.042(3) 0.007(3) Cl2_26 0.154(4) 0.104(3) 0.166(4) 0.012(3) 0.062(3) 0.026(3) Cl3_26 0.183(5) 0.172(5) 0.193(5) 0.002(4) 0.037(4) 0.012(4) Cl4_26 0.137(4) 0.253(6) 0.141(4) 0.006(4) -0.001(3) -0.051(4) Cl5_26 0.161(5) 0.291(8) 0.203(6) 0.062(5) 0.046(4) 0.035(5) Cl6_26 0.192(5) 0.317(8) 0.114(4) 0.023(4) 0.005(4) 0.064(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_1 O3_17 1.872(7) . ? Mn1_1 O2_17 1.883(7) . ? Mn1_1 O3_18 1.886(8) . ? Mn1_1 O4_18 1.886(8) . ? Mn1_1 O2_18 1.890(8) . ? Mn1_1 O4_17 1.910(8) . ? Mn1_1 Mn3_1 3.156(3) . ? Mn1_1 Mn2_1 3.195(3) . ? Mn1_1 Mn4_1 3.204(3) . ? Mn2_1 O1_14 2.113(8) . ? Mn2_1 O2_18 2.150(8) . ? Mn2_1 N1_23 2.165(11) . ? Mn2_1 O2_17 2.183(7) . ? Mn2_1 N12_4 2.274(9) . ? Mn2_1 N1_4 2.320(9) . ? Mn3_1 O4_18 2.129(8) . ? Mn3_1 O4_17 2.136(8) . ? Mn3_1 N1_2 2.223(8) . ? Mn3_1 N12_2 2.245(8) . ? Mn3_1 N1_3 2.253(8) . ? Mn3_1 N12_3 2.271(8) . ? Mn4_1 O2_15 2.139(8) . ? Mn4_1 O3_18 2.154(7) . ? Mn4_1 O3_17 2.178(7) . ? Mn4_1 N1_24 2.180(10) . ? Mn4_1 N1_5 2.274(8) . ? Mn4_1 N12_5 2.317(8) . ? Mn5_1 O4_19 1.865(8) . ? Mn5_1 O2_20 1.868(8) . ? Mn5_1 O3_19 1.870(8) . ? Mn5_1 O3_20 1.883(7) . ? Mn5_1 O2_19 1.898(8) . ? Mn5_1 O4_20 1.906(8) . ? Mn5_1 Mn7'_1 2.926(8) . ? Mn5_1 Mn6_1 3.196(3) . ? Mn5_1 Mn8_1 3.206(3) . ? Mn6_1 O1_15 2.119(8) . ? Mn6_1 O2_20 2.178(8) . ? Mn6_1 O4_19 2.186(8) . ? Mn6_1 N1_24 2.208(10) . ? Mn6_1 N1_6 2.268(8) . ? Mn6_1 N12_6 2.279(8) . ? Mn7'_1 O4_20 1.847(13) . ? Mn7'_1 O2_19 2.086(13) . ? Mn7'_1 N12_7 2.229(16) . ? Mn7'_1 N1_7 2.352(18) . ? Mn7'_1 N1_8 2.461(17) . ? Mn7_1 N12'_8 1.729(15) . ? Mn7_1 N1'_7 2.016(18) . ? Mn7_1 N12'_7 2.181(17) . ? Mn7_1 N1'_8 2.194(18) . ? Mn7_1 O2_19 2.275(13) . ? Mn7_1 O4_20 2.386(11) . ? Mn7_1 C7'_8 2.639(17) . ? Mn8_1 O2_16 2.122(8) . ? Mn8_1 O3_20 2.162(7) . ? Mn8_1 N1_25 2.170(11) . ? Mn8_1 O3_19 2.174(8) . ? Mn8_1 N1_9 2.234(8) . ? Mn8_1 N12_9 2.313(8) . ? Mn9_1 O4_21 1.835(8) . ? Mn9_1 O3_22 1.860(8) . ? Mn9_1 O2_22 1.867(8) . ? Mn9_1 O2_21 1.879(8) . ? Mn9_1 O3_21 1.902(8) . ? Mn9_1 O4_22 1.916(8) . ? Mn9_1 Mn11_1 3.124(3) . ? Mn9_1 Mn10_1 3.192(3) . ? Mn9_1 Mn12_1 3.203(3) . ? Mn10_1 O2_14 2.136(8) 3 ? Mn10_1 O4_22 2.144(8) . ? Mn10_1 O3_21 2.163(8) . ? Mn10_1 N1_23 2.180(11) 3 ? Mn10_1 N12_11 2.249(9) . ? Mn10_1 N1_11 2.261(9) . ? Mn11_1 O2_21 2.109(8) . ? Mn11_1 O2_22 2.117(9) . ? Mn11_1 N12_13 2.207(9) . ? Mn11_1 N1_12 2.234(9) . ? Mn11_1 N12_12 2.236(9) . ? Mn11_1 N1_13 2.252(9) . ? Mn12_1 O1_16 2.119(8) . ? Mn12_1 O3_22 2.167(8) . ? Mn12_1 N1_25 2.173(11) . ? Mn12_1 O4_21 2.175(8) . ? Mn12_1 N12_10 2.249(8) . ? Mn12_1 N1_10 2.299(8) . ? N1_2 C6_2 1.345(6) . ? N1_2 C2_2 1.355(6) . ? C2_2 C3_2 1.392(7) . ? C3_2 C4_2 1.360(7) . ? C4_2 C5_2 1.348(7) . ? C5_2 C6_2 1.403(7) . ? C6_2 C7_2 1.431(7) . ? C7_2 N12_2 1.346(6) . ? C7_2 C8_2 1.402(7) . ? C8_2 C9_2 1.348(7) . ? C9_2 C10_2 1.359(7) . ? C10_2 C11_2 1.392(7) . ? C11_2 N12_2 1.348(6) . ? N1_3 C2_3 1.342(6) . ? N1_3 C6_3 1.350(6) . ? C2_3 C3_3 1.388(7) . ? C3_3 C4_3 1.362(7) . ? C4_3 C5_3 1.345(7) . ? C5_3 C6_3 1.396(7) . ? C6_3 C7_3 1.429(7) . ? C7_3 N12_3 1.354(6) . ? C7_3 C8_3 1.401(7) . ? C8_3 C9_3 1.346(7) . ? C9_3 C10_3 1.361(7) . ? C10_3 C11_3 1.393(7) . ? C11_3 N12_3 1.350(6) . ? N1_4 C6_4 1.342(6) . ? N1_4 C2_4 1.345(7) . ? C2_4 C3_4 1.400(7) . ? C3_4 C4_4 1.365(8) . ? C4_4 C5_4 1.349(8) . ? C5_4 C6_4 1.395(7) . ? C6_4 C7_4 1.433(7) . ? C7_4 N12_4 1.346(6) . ? C7_4 C8_4 1.393(7) . ? C8_4 C9_4 1.349(7) . ? C9_4 C10_4 1.361(7) . ? C10_4 C11_4 1.397(7) . ? C11_4 N12_4 1.344(7) . ? N1_5 C6_5 1.351(6) . ? N1_5 C2_5 1.351(6) . ? C2_5 C3_5 1.396(7) . ? C3_5 C4_5 1.358(7) . ? C4_5 C5_5 1.348(7) . ? C5_5 C6_5 1.401(7) . ? C6_5 C7_5 1.423(7) . ? C7_5 N12_5 1.348(6) . ? C7_5 C8_5 1.404(7) . ? C8_5 C9_5 1.339(7) . ? C9_5 C10_5 1.359(7) . ? C10_5 C11_5 1.403(7) . ? C11_5 N12_5 1.348(6) . ? N1_6 C2_6 1.341(6) . ? N1_6 C6_6 1.352(6) . ? C2_6 C3_6 1.397(7) . ? C3_6 C4_6 1.357(7) . ? C4_6 C5_6 1.341(7) . ? C5_6 C6_6 1.397(7) . ? C6_6 C7_6 1.421(7) . ? C7_6 N12_6 1.349(6) . ? C7_6 C8_6 1.397(7) . ? C8_6 C9_6 1.342(7) . ? C9_6 C10_6 1.354(7) . ? C10_6 C11_6 1.394(7) . ? C11_6 N12_6 1.344(6) . ? N1_7 C2_7 1.350(7) . ? N1_7 C6_7 1.359(7) . ? C2_7 C3_7 1.396(7) . ? C3_7 C4_7 1.364(7) . ? C4_7 C5_7 1.346(7) . ? C5_7 C6_7 1.393(7) . ? C6_7 C7_7 1.429(8) . ? C7_7 N12_7 1.351(7) . ? C7_7 C8_7 1.398(7) . ? C8_7 C9_7 1.345(7) . ? C9_7 C10_7 1.362(7) . ? C10_7 C11_7 1.396(7) . ? C11_7 N12_7 1.345(7) . ? N1'_7 C2'_7 1.343(7) . ? N1'_7 C6'_7 1.357(7) . ? C2'_7 C3'_7 1.397(7) . ? C3'_7 C4'_7 1.362(7) . ? C4'_7 C5'_7 1.346(7) . ? C5'_7 C6'_7 1.399(7) . ? C6'_7 C7'_7 1.426(8) . ? C7'_7 N12'_7 1.352(7) . ? C7'_7 C8'_7 1.399(7) . ? C8'_7 C9'_7 1.348(7) . ? C9'_7 C10'_7 1.364(7) . ? C10'_7 C11'_7 1.396(7) . ? C11'_7 N12'_7 1.342(7) . ? N1_8 C2_8 1.343(7) . ? N1_8 C6_8 1.347(7) . ? C2_8 C3_8 1.398(7) . ? C3_8 C4_8 1.361(7) . ? C4_8 C5_8 1.346(7) . ? C5_8 C6_8 1.399(7) . ? C6_8 C7_8 1.430(8) . ? C7_8 N12_8 1.352(7) . ? C7_8 C8_8 1.399(7) . ? C8_8 C9_8 1.348(7) . ? C9_8 C10_8 1.361(7) . ? C10_8 C11_8 1.394(7) . ? C11_8 N12_8 1.346(7) . ? N1'_8 C2'_8 1.341(7) . ? N1'_8 C6'_8 1.349(7) . ? C2'_8 C3'_8 1.399(7) . ? C3'_8 C4'_8 1.361(7) . ? C4'_8 C5'_8 1.346(7) . ? C5'_8 C6'_8 1.401(7) . ? C6'_8 C7'_8 1.430(8) . ? C7'_8 N12'_8 1.346(7) . ? C7'_8 C8'_8 1.397(7) . ? C8'_8 C9'_8 1.346(7) . ? C9'_8 C10'_8 1.361(7) . ? C10'_8 C11'_8 1.397(7) . ? C11'_8 N12'_8 1.341(7) . ? N1_9 C2_9 1.339(6) . ? N1_9 C6_9 1.346(6) . ? C2_9 C3_9 1.394(7) . ? C3_9 C4_9 1.359(7) . ? C4_9 C5_9 1.348(7) . ? C5_9 C6_9 1.399(7) . ? C6_9 C7_9 1.426(7) . ? C7_9 N12_9 1.351(6) . ? C7_9 C8_9 1.396(7) . ? C8_9 C9_9 1.348(7) . ? C9_9 C10_9 1.364(7) . ? C10_9 C11_9 1.397(7) . ? C11_9 N12_9 1.349(6) . ? N1_10 C6_10 1.339(6) . ? N1_10 C2_10 1.341(6) . ? C2_10 C3_10 1.399(7) . ? C3_10 C4_10 1.358(7) . ? C4_10 C5_10 1.339(7) . ? C5_10 C6_10 1.405(7) . ? C6_10 C7_10 1.424(7) . ? C7_10 N12_10 1.351(6) . ? C7_10 C8_10 1.395(7) . ? C8_10 C9_10 1.348(7) . ? C9_10 C10_10 1.367(7) . ? C10_10 C11_10 1.393(7) . ? C11_10 N12_10 1.341(6) . ? N1_11 C2_11 1.342(7) . ? N1_11 C6_11 1.352(6) . ? C2_11 C3_11 1.394(7) . ? C3_11 C4_11 1.362(7) . ? C4_11 C5_11 1.345(7) . ? C5_11 C6_11 1.398(7) . ? C6_11 C7_11 1.427(7) . ? C7_11 N12_11 1.345(6) . ? C7_11 C8_11 1.400(7) . ? C8_11 C9_11 1.349(8) . ? C9_11 C10_11 1.360(8) . ? C10_11 C11_11 1.395(7) . ? C11_11 N12_11 1.342(6) . ? N1_12 C2_12 1.336(6) . ? N1_12 C6_12 1.355(6) . ? C2_12 C3_12 1.393(7) . ? C3_12 C4_12 1.361(7) . ? C4_12 C5_12 1.340(7) . ? C5_12 C6_12 1.384(7) . ? C6_12 C7_12 1.424(7) . ? C7_12 N12_12 1.350(6) . ? C7_12 C8_12 1.397(7) . ? C8_12 C9_12 1.348(7) . ? C9_12 C10_12 1.359(7) . ? C10_12 C11_12 1.401(7) . ? C11_12 N12_12 1.338(7) . ? N1_13 C2_13 1.345(7) . ? N1_13 C6_13 1.347(6) . ? C2_13 C3_13 1.404(7) . ? C3_13 C4_13 1.356(7) . ? C4_13 C5_13 1.342(7) . ? C5_13 C6_13 1.405(7) . ? C6_13 C7_13 1.430(7) . ? C7_13 N12_13 1.354(6) . ? C7_13 C8_13 1.394(7) . ? C8_13 C9_13 1.342(7) . ? C9_13 C10_13 1.363(7) . ? C10_13 C11_13 1.390(7) . ? C11_13 N12_13 1.340(6) . ? C1_14 O1_14 1.246(8) . ? C1_14 O2_14 1.263(8) . ? C1_14 C2_14 1.527(17) . ? O2_14 Mn10_1 2.136(8) 3 ? C1_15 O2_15 1.245(8) . ? C1_15 O1_15 1.247(8) . ? C1_15 C2_15 1.585(17) . ? C1_16 O1_16 1.276(8) . ? C1_16 O2_16 1.282(8) . ? C1_16 C2_16 1.497(17) . ? C1_17 C2_17 1.524(14) . ? C1_17 C5_17 1.534(17) . ? C1_17 C3_17 1.535(15) . ? C1_17 C4_17 1.549(15) . ? C2_17 O2_17 1.401(12) . ? C3_17 O3_17 1.451(12) . ? C4_17 O4_17 1.378(12) . ? C5_17 C6_17 1.473(14) . ? C1_18 C2_18 1.429(15) . ? C1_18 C3_18 1.528(15) . ? C1_18 C4_18 1.565(15) . ? C1_18 C5_18 1.591(17) . ? C2_18 O2_18 1.451(13) . ? C3_18 O3_18 1.447(12) . ? C4_18 O4_18 1.432(13) . ? C5_18 C6_18 1.458(17) . ? C1_19 C4_19 1.428(16) . ? C1_19 C3_19 1.489(15) . ? C1_19 C2_19 1.568(17) . ? C1_19 C5_19 1.595(18) . ? C2_19 O2_19 1.376(13) . ? C3_19 O3_19 1.391(12) . ? C4_19 O4_19 1.446(13) . ? C5_19 C6_19 1.51(2) . ? C1_20 C2_20 1.518(18) . ? C1_20 C4_20 1.529(17) . ? C1_20 C3_20 1.570(18) . ? C1_20 C5_20 1.598(19) . ? C2_20 O2_20 1.445(14) . ? C3_20 O3_20 1.436(13) . ? C4_20 O4_20 1.327(13) . ? C5_20 C6A_20 1.64(3) . ? C5_20 C6B_20 1.67(4) . ? C1_21 C4_21 1.471(16) . ? C1_21 C3_21 1.500(16) . ? C1_21 C5_21 1.567(16) . ? C1_21 C2_21 1.594(16) . ? C2_21 O2_21 1.473(13) . ? C3_21 O3_21 1.433(12) . ? C4_21 O4_21 1.484(12) . ? C5_21 C6_21 1.562(17) . ? C1_22 C2_22 1.481(17) . ? C1_22 C4_22 1.536(17) . ? C1_22 C3_22 1.547(17) . ? C1_22 C5_22 1.615(19) . ? C2_22 O2_22 1.448(13) . ? C3_22 O3_22 1.445(13) . ? C4_22 O4_22 1.467(13) . ? C5_22 C6B_22 1.24(6) . ? C5_22 C6A_22 1.53(4) . ? N1_23 N2_23 1.257(14) . ? N1_23 Mn10_1 2.180(11) 3 ? N2_23 N3_23 1.188(15) . ? N1_24 N2_24 1.185(14) . ? N2_24 N3_24 1.153(15) . ? N1_25 N2_25 1.146(19) . ? N2_25 N3_25 1.14(2) . ? Cl1_26 O41_26 1.427(6) . ? Cl1_26 O31_26 1.428(6) . ? Cl1_26 O21_26 1.428(6) . ? Cl1_26 O11_26 1.428(6) . ? Cl2_26 O22_26 1.434(5) . ? Cl2_26 O42_26 1.434(5) . ? Cl2_26 O32_26 1.434(5) . ? Cl2_26 O12_26 1.434(5) . ? Cl3_26 O13_26 1.494(5) . ? Cl3_26 O23_26 1.494(5) . ? Cl3_26 O43_26 1.494(5) . ? Cl3_26 O33_26 1.495(5) . ? Cl4_26 O14_26 1.460(6) . ? Cl4_26 O34_26 1.461(6) . ? Cl4_26 O44_26 1.461(6) . ? Cl4_26 O24_26 1.461(6) . ? Cl5_26 O15_26 1.449(7) . ? Cl5_26 O35_26 1.449(7) . ? Cl5_26 O25_26 1.449(7) . ? Cl5_26 O45_26 1.449(7) . ? Cl6_26 O26_26 1.400(9) . ? Cl6_26 O36_26 1.400(9) . ? Cl6_26 O46_26 1.400(9) . ? Cl6_26 O16_26 1.400(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3_17 Mn1_1 O2_17 92.0(3) . . ? O3_17 Mn1_1 O3_18 81.7(3) . . ? O2_17 Mn1_1 O3_18 95.8(3) . . ? O3_17 Mn1_1 O4_18 96.6(3) . . ? O2_17 Mn1_1 O4_18 169.1(3) . . ? O3_18 Mn1_1 O4_18 92.0(3) . . ? O3_17 Mn1_1 O2_18 170.9(3) . . ? O2_17 Mn1_1 O2_18 82.3(3) . . ? O3_18 Mn1_1 O2_18 91.8(3) . . ? O4_18 Mn1_1 O2_18 89.9(3) . . ? O3_17 Mn1_1 O4_17 89.9(3) . . ? O2_17 Mn1_1 O4_17 91.0(3) . . ? O3_18 Mn1_1 O4_17 169.3(3) . . ? O4_18 Mn1_1 O4_17 82.4(3) . . ? O2_18 Mn1_1 O4_17 97.2(3) . . ? O3_17 Mn1_1 Mn3_1 93.5(2) . . ? O2_17 Mn1_1 Mn3_1 132.0(2) . . ? O3_18 Mn1_1 Mn3_1 132.2(2) . . ? O4_18 Mn1_1 Mn3_1 41.0(2) . . ? O2_18 Mn1_1 Mn3_1 95.5(2) . . ? O4_17 Mn1_1 Mn3_1 41.4(2) . . ? O3_17 Mn1_1 Mn2_1 133.5(2) . . ? O2_17 Mn1_1 Mn2_1 41.7(2) . . ? O3_18 Mn1_1 Mn2_1 96.9(2) . . ? O4_18 Mn1_1 Mn2_1 129.8(2) . . ? O2_18 Mn1_1 Mn2_1 40.7(2) . . ? O4_17 Mn1_1 Mn2_1 93.7(2) . . ? Mn3_1 Mn1_1 Mn2_1 118.70(8) . . ? O3_17 Mn1_1 Mn4_1 41.2(2) . . ? O2_17 Mn1_1 Mn4_1 97.0(2) . . ? O3_18 Mn1_1 Mn4_1 40.6(2) . . ? O4_18 Mn1_1 Mn4_1 93.9(2) . . ? O2_18 Mn1_1 Mn4_1 132.3(2) . . ? O4_17 Mn1_1 Mn4_1 130.5(2) . . ? Mn3_1 Mn1_1 Mn4_1 117.61(8) . . ? Mn2_1 Mn1_1 Mn4_1 123.68(8) . . ? O1_14 Mn2_1 O2_18 100.3(3) . . ? O1_14 Mn2_1 N1_23 89.5(4) . . ? O2_18 Mn2_1 N1_23 157.3(4) . . ? O1_14 Mn2_1 O2_17 97.8(3) . . ? O2_18 Mn2_1 O2_17 69.9(3) . . ? N1_23 Mn2_1 O2_17 88.6(4) . . ? O1_14 Mn2_1 N12_4 88.7(3) . . ? O2_18 Mn2_1 N12_4 87.6(4) . . ? N1_23 Mn2_1 N12_4 113.2(4) . . ? O2_17 Mn2_1 N12_4 157.3(4) . . ? O1_14 Mn2_1 N1_4 154.3(3) . . ? O2_18 Mn2_1 N1_4 93.8(3) . . ? N1_23 Mn2_1 N1_4 85.5(4) . . ? O2_17 Mn2_1 N1_4 107.3(3) . . ? N12_4 Mn2_1 N1_4 70.3(3) . . ? O1_14 Mn2_1 Mn1_1 99.6(2) . . ? O2_18 Mn2_1 Mn1_1 35.0(2) . . ? N1_23 Mn2_1 Mn1_1 123.5(3) . . ? O2_17 Mn2_1 Mn1_1 34.98(19) . . ? N12_4 Mn2_1 Mn1_1 122.6(3) . . ? N1_4 Mn2_1 Mn1_1 104.2(3) . . ? O4_18 Mn3_1 O4_17 71.8(3) . . ? O4_18 Mn3_1 N1_2 104.7(3) . . ? O4_17 Mn3_1 N1_2 90.5(3) . . ? O4_18 Mn3_1 N12_2 101.6(3) . . ? O4_17 Mn3_1 N12_2 160.2(3) . . ? N1_2 Mn3_1 N12_2 72.8(3) . . ? O4_18 Mn3_1 N1_3 89.4(3) . . ? O4_17 Mn3_1 N1_3 103.6(3) . . ? N1_2 Mn3_1 N1_3 162.7(4) . . ? N12_2 Mn3_1 N1_3 94.9(3) . . ? O4_18 Mn3_1 N12_3 153.3(3) . . ? O4_17 Mn3_1 N12_3 93.8(3) . . ? N1_2 Mn3_1 N12_3 97.6(3) . . ? N12_2 Mn3_1 N12_3 98.8(4) . . ? N1_3 Mn3_1 N12_3 71.9(3) . . ? O4_18 Mn3_1 Mn1_1 35.5(2) . . ? O4_17 Mn3_1 Mn1_1 36.3(2) . . ? N1_2 Mn3_1 Mn1_1 100.0(3) . . ? N12_2 Mn3_1 Mn1_1 134.8(3) . . ? N1_3 Mn3_1 Mn1_1 97.2(2) . . ? N12_3 Mn3_1 Mn1_1 126.3(3) . . ? O2_15 Mn4_1 O3_18 94.2(3) . . ? O2_15 Mn4_1 O3_17 104.9(3) . . ? O3_18 Mn4_1 O3_17 69.1(3) . . ? O2_15 Mn4_1 N1_24 89.0(3) . . ? O3_18 Mn4_1 N1_24 89.3(3) . . ? O3_17 Mn4_1 N1_24 154.9(3) . . ? O2_15 Mn4_1 N1_5 89.4(3) . . ? O3_18 Mn4_1 N1_5 159.4(3) . . ? O3_17 Mn4_1 N1_5 90.4(3) . . ? N1_24 Mn4_1 N1_5 111.0(4) . . ? O2_15 Mn4_1 N12_5 155.9(3) . . ? O3_18 Mn4_1 N12_5 109.3(3) . . ? O3_17 Mn4_1 N12_5 89.2(3) . . ? N1_24 Mn4_1 N12_5 85.8(3) . . ? N1_5 Mn4_1 N12_5 70.7(3) . . ? O2_15 Mn4_1 Mn1_1 100.2(2) . . ? O3_18 Mn4_1 Mn1_1 34.7(2) . . ? O3_17 Mn4_1 Mn1_1 34.48(19) . . ? N1_24 Mn4_1 Mn1_1 123.3(3) . . ? N1_5 Mn4_1 Mn1_1 124.7(3) . . ? N12_5 Mn4_1 Mn1_1 102.4(2) . . ? O4_19 Mn5_1 O2_20 82.9(3) . . ? O4_19 Mn5_1 O3_19 91.4(3) . . ? O2_20 Mn5_1 O3_19 170.5(3) . . ? O4_19 Mn5_1 O3_20 96.4(3) . . ? O2_20 Mn5_1 O3_20 91.4(3) . . ? O3_19 Mn5_1 O3_20 81.6(3) . . ? O4_19 Mn5_1 O2_19 89.8(3) . . ? O2_20 Mn5_1 O2_19 98.0(3) . . ? O3_19 Mn5_1 O2_19 89.5(3) . . ? O3_20 Mn5_1 O2_19 169.3(3) . . ? O4_19 Mn5_1 O4_20 169.7(3) . . ? O2_20 Mn5_1 O4_20 90.5(3) . . ? O3_19 Mn5_1 O4_20 96.2(3) . . ? O3_20 Mn5_1 O4_20 91.6(3) . . ? O2_19 Mn5_1 O4_20 83.4(4) . . ? O4_19 Mn5_1 Mn7'_1 134.3(3) . . ? O2_20 Mn5_1 Mn7'_1 93.9(3) . . ? O3_19 Mn5_1 Mn7'_1 95.5(3) . . ? O3_20 Mn5_1 Mn7'_1 129.3(3) . . ? O2_19 Mn5_1 Mn7'_1 45.3(3) . . ? O4_20 Mn5_1 Mn7'_1 38.1(3) . . ? O4_19 Mn5_1 Mn6_1 41.6(2) . . ? O2_20 Mn5_1 Mn6_1 41.4(2) . . ? O3_19 Mn5_1 Mn6_1 132.8(2) . . ? O3_20 Mn5_1 Mn6_1 96.6(2) . . ? O2_19 Mn5_1 Mn6_1 93.8(2) . . ? O4_20 Mn5_1 Mn6_1 131.1(3) . . ? Mn7'_1 Mn5_1 Mn6_1 119.50(18) . . ? O4_19 Mn5_1 Mn8_1 97.4(2) . . ? O2_20 Mn5_1 Mn8_1 132.1(2) . . ? O3_19 Mn5_1 Mn8_1 41.0(2) . . ? O3_20 Mn5_1 Mn8_1 40.7(2) . . ? O2_19 Mn5_1 Mn8_1 129.9(2) . . ? O4_20 Mn5_1 Mn8_1 92.8(3) . . ? Mn7'_1 Mn5_1 Mn8_1 116.85(19) . . ? Mn6_1 Mn5_1 Mn8_1 123.54(7) . . ? O1_15 Mn6_1 O2_20 101.5(3) . . ? O1_15 Mn6_1 O4_19 97.7(3) . . ? O2_20 Mn6_1 O4_19 69.0(3) . . ? O1_15 Mn6_1 N1_24 89.2(3) . . ? O2_20 Mn6_1 N1_24 157.0(3) . . ? O4_19 Mn6_1 N1_24 89.6(3) . . ? O1_15 Mn6_1 N1_6 154.1(3) . . ? O2_20 Mn6_1 N1_6 93.7(3) . . ? O4_19 Mn6_1 N1_6 107.4(3) . . ? N1_24 Mn6_1 N1_6 84.6(3) . . ? O1_15 Mn6_1 N12_6 88.8(3) . . ? O2_20 Mn6_1 N12_6 86.0(3) . . ? O4_19 Mn6_1 N12_6 155.0(3) . . ? N1_24 Mn6_1 N12_6 114.8(4) . . ? N1_6 Mn6_1 N12_6 71.3(3) . . ? O1_15 Mn6_1 Mn5_1 100.5(2) . . ? O2_20 Mn6_1 Mn5_1 34.5(2) . . ? O4_19 Mn6_1 Mn5_1 34.5(2) . . ? N1_24 Mn6_1 Mn5_1 123.8(3) . . ? N1_6 Mn6_1 Mn5_1 103.8(2) . . ? N12_6 Mn6_1 Mn5_1 120.6(3) . . ? O4_20 Mn7'_1 O2_19 79.8(5) . . ? O4_20 Mn7'_1 N12_7 105.0(7) . . ? O2_19 Mn7'_1 N12_7 94.0(6) . . ? O4_20 Mn7'_1 N1_7 102.8(8) . . ? O2_19 Mn7'_1 N1_7 163.9(6) . . ? N12_7 Mn7'_1 N1_7 69.9(5) . . ? O4_20 Mn7'_1 N1_8 97.9(6) . . ? O2_19 Mn7'_1 N1_8 98.8(6) . . ? N12_7 Mn7'_1 N1_8 155.4(7) . . ? N1_7 Mn7'_1 N1_8 96.7(6) . . ? O4_20 Mn7'_1 Mn5_1 39.5(3) . . ? O2_19 Mn7'_1 Mn5_1 40.3(3) . . ? N12_7 Mn7'_1 Mn5_1 101.1(5) . . ? N1_7 Mn7'_1 Mn5_1 139.5(7) . . ? N1_8 Mn7'_1 Mn5_1 102.2(5) . . ? N12'_8 Mn7_1 N1'_7 73.4(12) . . ? N12'_8 Mn7_1 N12'_7 89.9(10) . . ? N1'_7 Mn7_1 N12'_7 77.5(6) . . ? N12'_8 Mn7_1 N1'_8 84.3(7) . . ? N1'_7 Mn7_1 N1'_8 87.4(8) . . ? N12'_7 Mn7_1 N1'_8 164.7(9) . . ? N12'_8 Mn7_1 O2_19 109.3(9) . . ? N1'_7 Mn7_1 O2_19 164.8(7) . . ? N12'_7 Mn7_1 O2_19 87.6(6) . . ? N1'_8 Mn7_1 O2_19 107.7(7) . . ? N12'_8 Mn7_1 O4_20 160.9(8) . . ? N1'_7 Mn7_1 O4_20 116.5(8) . . ? N12'_7 Mn7_1 O4_20 107.8(7) . . ? N1'_8 Mn7_1 O4_20 80.1(5) . . ? O2_19 Mn7_1 O4_20 65.7(4) . . ? N12'_8 Mn7_1 C7'_8 26.9(4) . . ? N1'_7 Mn7_1 C7'_8 78.4(10) . . ? N12'_7 Mn7_1 C7'_8 116.6(8) . . ? N1'_8 Mn7_1 C7'_8 57.8(4) . . ? O2_19 Mn7_1 C7'_8 111.1(7) . . ? O4_20 Mn7_1 C7'_8 135.4(6) . . ? O2_16 Mn8_1 O3_20 94.2(3) . . ? O2_16 Mn8_1 N1_25 90.3(4) . . ? O3_20 Mn8_1 N1_25 90.2(4) . . ? O2_16 Mn8_1 O3_19 107.1(3) . . ? O3_20 Mn8_1 O3_19 68.9(3) . . ? N1_25 Mn8_1 O3_19 153.3(4) . . ? O2_16 Mn8_1 N1_9 85.8(3) . . ? O3_20 Mn8_1 N1_9 154.3(3) . . ? N1_25 Mn8_1 N1_9 115.5(4) . . ? O3_19 Mn8_1 N1_9 86.4(3) . . ? O2_16 Mn8_1 N12_9 150.6(3) . . ? O3_20 Mn8_1 N12_9 114.3(3) . . ? N1_25 Mn8_1 N12_9 83.0(4) . . ? O3_19 Mn8_1 N12_9 90.5(3) . . ? N1_9 Mn8_1 N12_9 71.6(3) . . ? O2_16 Mn8_1 Mn5_1 101.2(2) . . ? O3_20 Mn8_1 Mn5_1 34.6(2) . . ? N1_25 Mn8_1 Mn5_1 123.7(3) . . ? O3_19 Mn8_1 Mn5_1 34.4(2) . . ? N1_9 Mn8_1 Mn5_1 120.1(3) . . ? N12_9 Mn8_1 Mn5_1 106.4(2) . . ? O4_21 Mn9_1 O3_22 81.4(3) . . ? O4_21 Mn9_1 O2_22 95.7(4) . . ? O3_22 Mn9_1 O2_22 90.8(3) . . ? O4_21 Mn9_1 O2_21 90.9(3) . . ? O3_22 Mn9_1 O2_21 169.2(4) . . ? O2_22 Mn9_1 O2_21 82.5(4) . . ? O4_21 Mn9_1 O3_21 92.5(3) . . ? O3_22 Mn9_1 O3_21 97.6(3) . . ? O2_22 Mn9_1 O3_21 169.1(3) . . ? O2_21 Mn9_1 O3_21 90.2(3) . . ? O4_21 Mn9_1 O4_22 172.0(4) . . ? O3_22 Mn9_1 O4_22 93.5(3) . . ? O2_22 Mn9_1 O4_22 90.6(3) . . ? O2_21 Mn9_1 O4_22 94.9(3) . . ? O3_21 Mn9_1 O4_22 81.9(3) . . ? O4_21 Mn9_1 Mn11_1 93.9(3) . . ? O3_22 Mn9_1 Mn11_1 131.5(2) . . ? O2_22 Mn9_1 Mn11_1 41.3(3) . . ? O2_21 Mn9_1 Mn11_1 41.1(2) . . ? O3_21 Mn9_1 Mn11_1 130.9(2) . . ? O4_22 Mn9_1 Mn11_1 94.2(2) . . ? O4_21 Mn9_1 Mn10_1 133.7(3) . . ? O3_22 Mn9_1 Mn10_1 99.9(2) . . ? O2_22 Mn9_1 Mn10_1 130.4(3) . . ? O2_21 Mn9_1 Mn10_1 90.9(3) . . ? O3_21 Mn9_1 Mn10_1 41.3(2) . . ? O4_22 Mn9_1 Mn10_1 40.8(2) . . ? Mn11_1 Mn9_1 Mn10_1 116.51(8) . . ? O4_21 Mn9_1 Mn12_1 40.8(2) . . ? O3_22 Mn9_1 Mn12_1 40.8(2) . . ? O2_22 Mn9_1 Mn12_1 91.7(3) . . ? O2_21 Mn9_1 Mn12_1 130.7(3) . . ? O3_21 Mn9_1 Mn12_1 99.2(2) . . ? O4_22 Mn9_1 Mn12_1 134.3(2) . . ? Mn11_1 Mn9_1 Mn12_1 116.55(9) . . ? Mn10_1 Mn9_1 Mn12_1 126.94(8) . . ? O2_14 Mn10_1 O4_22 99.7(3) 3 . ? O2_14 Mn10_1 O3_21 99.6(3) 3 . ? O4_22 Mn10_1 O3_21 71.0(3) . . ? O2_14 Mn10_1 N1_23 88.6(4) 3 3 ? O4_22 Mn10_1 N1_23 162.8(4) . 3 ? O3_21 Mn10_1 N1_23 92.8(4) . 3 ? O2_14 Mn10_1 N12_11 160.1(3) 3 . ? O4_22 Mn10_1 N12_11 89.9(3) . . ? O3_21 Mn10_1 N12_11 100.1(3) . . ? N1_23 Mn10_1 N12_11 87.1(4) 3 . ? O2_14 Mn10_1 N1_11 90.8(3) 3 . ? O4_22 Mn10_1 N1_11 88.9(4) . . ? O3_21 Mn10_1 N1_11 158.6(4) . . ? N1_23 Mn10_1 N1_11 106.1(4) 3 . ? N12_11 Mn10_1 N1_11 71.8(3) . . ? O2_14 Mn10_1 Mn9_1 99.8(2) 3 . ? O4_22 Mn10_1 Mn9_1 35.7(2) . . ? O3_21 Mn10_1 Mn9_1 35.4(2) . . ? N1_23 Mn10_1 Mn9_1 128.2(3) 3 . ? N12_11 Mn10_1 Mn9_1 98.2(3) . . ? N1_11 Mn10_1 Mn9_1 124.5(3) . . ? O2_21 Mn11_1 O2_22 71.5(3) . . ? O2_21 Mn11_1 N12_13 102.9(4) . . ? O2_22 Mn11_1 N12_13 90.4(3) . . ? O2_21 Mn11_1 N1_12 91.5(3) . . ? O2_22 Mn11_1 N1_12 102.0(4) . . ? N12_13 Mn11_1 N1_12 163.5(4) . . ? O2_21 Mn11_1 N12_12 158.6(4) . . ? O2_22 Mn11_1 N12_12 98.0(4) . . ? N12_13 Mn11_1 N12_12 95.6(4) . . ? N1_12 Mn11_1 N12_12 72.1(3) . . ? O2_21 Mn11_1 N1_13 96.1(4) . . ? O2_22 Mn11_1 N1_13 156.6(4) . . ? N12_13 Mn11_1 N1_13 72.7(3) . . ? N1_12 Mn11_1 N1_13 98.0(4) . . ? N12_12 Mn11_1 N1_13 99.6(4) . . ? O2_21 Mn11_1 Mn9_1 35.9(2) . . ? O2_22 Mn11_1 Mn9_1 35.6(2) . . ? N12_13 Mn11_1 Mn9_1 97.7(3) . . ? N1_12 Mn11_1 Mn9_1 98.7(3) . . ? N12_12 Mn11_1 Mn9_1 131.3(3) . . ? N1_13 Mn11_1 Mn9_1 129.1(3) . . ? O1_16 Mn12_1 O3_22 98.5(3) . . ? O1_16 Mn12_1 N1_25 89.3(4) . . ? O3_22 Mn12_1 N1_25 92.6(4) . . ? O1_16 Mn12_1 O4_21 102.2(3) . . ? O3_22 Mn12_1 O4_21 67.4(3) . . ? N1_25 Mn12_1 O4_21 158.0(4) . . ? O1_16 Mn12_1 N12_10 90.7(3) . . ? O3_22 Mn12_1 N12_10 155.3(3) . . ? N1_25 Mn12_1 N12_10 110.5(4) . . ? O4_21 Mn12_1 N12_10 88.3(3) . . ? O1_16 Mn12_1 N1_10 158.2(3) . . ? O3_22 Mn12_1 N1_10 103.0(3) . . ? N1_25 Mn12_1 N1_10 86.0(4) . . ? O4_21 Mn12_1 N1_10 89.6(3) . . ? N12_10 Mn12_1 N1_10 71.1(3) . . ? O1_16 Mn12_1 Mn9_1 100.5(2) . . ? O3_22 Mn12_1 Mn9_1 34.1(2) . . ? N1_25 Mn12_1 Mn9_1 126.4(3) . . ? O4_21 Mn12_1 Mn9_1 33.4(2) . . ? N12_10 Mn12_1 Mn9_1 121.8(3) . . ? N1_10 Mn12_1 Mn9_1 99.4(3) . . ? C6_2 N1_2 C2_2 120.1(7) . . ? C6_2 N1_2 Mn3_1 116.9(5) . . ? C2_2 N1_2 Mn3_1 122.7(6) . . ? N1_2 C2_2 C3_2 122.0(8) . . ? C4_2 C3_2 C2_2 117.0(8) . . ? C5_2 C4_2 C3_2 121.7(8) . . ? C4_2 C5_2 C6_2 120.1(8) . . ? N1_2 C6_2 C5_2 118.9(6) . . ? N1_2 C6_2 C7_2 116.8(6) . . ? C5_2 C6_2 C7_2 124.3(7) . . ? N12_2 C7_2 C8_2 118.8(6) . . ? N12_2 C7_2 C6_2 117.2(6) . . ? C8_2 C7_2 C6_2 123.9(7) . . ? C9_2 C8_2 C7_2 120.7(8) . . ? C8_2 C9_2 C10_2 120.9(8) . . ? C9_2 C10_2 C11_2 117.3(8) . . ? N12_2 C11_2 C10_2 122.4(8) . . ? C7_2 N12_2 C11_2 119.6(7) . . ? C7_2 N12_2 Mn3_1 115.9(5) . . ? C11_2 N12_2 Mn3_1 124.4(6) . . ? C2_3 N1_3 C6_3 120.1(7) . . ? C2_3 N1_3 Mn3_1 122.1(6) . . ? C6_3 N1_3 Mn3_1 117.6(5) . . ? N1_3 C2_3 C3_3 122.7(8) . . ? C4_3 C3_3 C2_3 116.6(8) . . ? C5_3 C4_3 C3_3 121.5(8) . . ? C4_3 C5_3 C6_3 120.7(8) . . ? N1_3 C6_3 C5_3 118.4(6) . . ? N1_3 C6_3 C7_3 116.3(6) . . ? C5_3 C6_3 C7_3 125.3(7) . . ? N12_3 C7_3 C8_3 118.6(6) . . ? N12_3 C7_3 C6_3 117.5(6) . . ? C8_3 C7_3 C6_3 123.7(7) . . ? C9_3 C8_3 C7_3 120.4(8) . . ? C8_3 C9_3 C10_3 121.7(8) . . ? C9_3 C10_3 C11_3 117.0(8) . . ? N12_3 C11_3 C10_3 122.1(8) . . ? C11_3 N12_3 C7_3 120.1(7) . . ? C11_3 N12_3 Mn3_1 123.6(6) . . ? C7_3 N12_3 Mn3_1 116.3(5) . . ? C6_4 N1_4 C2_4 120.9(7) . . ? C6_4 N1_4 Mn2_1 114.6(6) . . ? C2_4 N1_4 Mn2_1 121.0(8) . . ? N1_4 C2_4 C3_4 121.6(9) . . ? C4_4 C3_4 C2_4 115.4(10) . . ? C5_4 C4_4 C3_4 121.0(11) . . ? C4_4 C5_4 C6_4 119.9(9) . . ? N1_4 C6_4 C5_4 118.4(7) . . ? N1_4 C6_4 C7_4 115.5(7) . . ? C5_4 C6_4 C7_4 125.8(8) . . ? N12_4 C7_4 C8_4 118.7(7) . . ? N12_4 C7_4 C6_4 116.0(7) . . ? C8_4 C7_4 C6_4 125.0(8) . . ? C9_4 C8_4 C7_4 120.9(8) . . ? C8_4 C9_4 C10_4 121.1(9) . . ? C9_4 C10_4 C11_4 116.7(8) . . ? N12_4 C11_4 C10_4 122.6(8) . . ? C11_4 N12_4 C7_4 119.9(7) . . ? C11_4 N12_4 Mn2_1 121.0(7) . . ? C7_4 N12_4 Mn2_1 117.9(6) . . ? C6_5 N1_5 C2_5 120.3(7) . . ? C6_5 N1_5 Mn4_1 118.2(5) . . ? C2_5 N1_5 Mn4_1 121.5(6) . . ? N1_5 C2_5 C3_5 122.2(7) . . ? C4_5 C3_5 C2_5 116.6(8) . . ? C5_5 C4_5 C3_5 122.0(8) . . ? C4_5 C5_5 C6_5 120.5(7) . . ? N1_5 C6_5 C5_5 118.3(6) . . ? N1_5 C6_5 C7_5 117.1(6) . . ? C5_5 C6_5 C7_5 124.5(6) . . ? N12_5 C7_5 C8_5 118.1(6) . . ? N12_5 C7_5 C6_5 117.1(6) . . ? C8_5 C7_5 C6_5 124.7(7) . . ? C9_5 C8_5 C7_5 120.9(8) . . ? C8_5 C9_5 C10_5 122.1(8) . . ? C9_5 C10_5 C11_5 115.9(8) . . ? N12_5 C11_5 C10_5 122.8(8) . . ? C11_5 N12_5 C7_5 120.1(7) . . ? C11_5 N12_5 Mn4_1 123.0(6) . . ? C7_5 N12_5 Mn4_1 116.6(5) . . ? C2_6 N1_6 C6_6 118.4(7) . . ? C2_6 N1_6 Mn6_1 123.9(6) . . ? C6_6 N1_6 Mn6_1 116.3(5) . . ? N1_6 C2_6 C3_6 123.0(8) . . ? C4_6 C3_6 C2_6 116.6(8) . . ? C5_6 C4_6 C3_6 121.8(8) . . ? C4_6 C5_6 C6_6 119.8(8) . . ? N1_6 C6_6 C5_6 119.9(6) . . ? N1_6 C6_6 C7_6 116.5(6) . . ? C5_6 C6_6 C7_6 123.6(7) . . ? N12_6 C7_6 C8_6 119.4(6) . . ? N12_6 C7_6 C6_6 116.2(6) . . ? C8_6 C7_6 C6_6 124.3(7) . . ? C9_6 C8_6 C7_6 120.2(8) . . ? C8_6 C9_6 C10_6 121.6(8) . . ? C9_6 C10_6 C11_6 116.8(8) . . ? N12_6 C11_6 C10_6 122.8(8) . . ? C11_6 N12_6 C7_6 119.1(7) . . ? C11_6 N12_6 Mn6_1 122.9(6) . . ? C7_6 N12_6 Mn6_1 116.8(5) . . ? C2_7 N1_7 C6_7 117.1(8) . . ? C2_7 N1_7 Mn7'_1 125.8(9) . . ? C6_7 N1_7 Mn7'_1 116.2(7) . . ? N1_7 C2_7 C3_7 123.3(9) . . ? C4_7 C3_7 C2_7 116.8(9) . . ? C5_7 C4_7 C3_7 119.9(9) . . ? C4_7 C5_7 C6_7 121.2(9) . . ? N1_7 C6_7 C5_7 120.0(7) . . ? N1_7 C6_7 C7_7 116.1(7) . . ? C5_7 C6_7 C7_7 123.7(8) . . ? N12_7 C7_7 C8_7 119.7(7) . . ? N12_7 C7_7 C6_7 115.9(7) . . ? C8_7 C7_7 C6_7 124.1(8) . . ? C9_7 C8_7 C7_7 120.8(9) . . ? C8_7 C9_7 C10_7 120.6(9) . . ? C9_7 C10_7 C11_7 116.7(9) . . ? N12_7 C11_7 C10_7 123.7(9) . . ? C11_7 N12_7 C7_7 118.0(8) . . ? C11_7 N12_7 Mn7'_1 120.5(9) . . ? C7_7 N12_7 Mn7'_1 120.9(7) . . ? C2'_7 N1'_7 C6'_7 118.2(8) . . ? C2'_7 N1'_7 Mn7_1 124.1(10) . . ? C6'_7 N1'_7 Mn7_1 117.0(8) . . ? N1'_7 C2'_7 C3'_7 123.4(9) . . ? C4'_7 C3'_7 C2'_7 116.3(9) . . ? C5'_7 C4'_7 C3'_7 120.4(9) . . ? C4'_7 C5'_7 C6'_7 120.8(9) . . ? N1'_7 C6'_7 C5'_7 118.7(8) . . ? N1'_7 C6'_7 C7'_7 116.5(7) . . ? C5'_7 C6'_7 C7'_7 124.1(9) . . ? N12'_7 C7'_7 C8'_7 118.4(7) . . ? N12'_7 C7'_7 C6'_7 116.2(7) . . ? C8'_7 C7'_7 C6'_7 125.2(8) . . ? C9'_7 C8'_7 C7'_7 120.2(9) . . ? C8'_7 C9'_7 C10'_7 121.1(10) . . ? C9'_7 C10'_7 C11'_7 115.8(9) . . ? N12'_7 C11'_7 C10'_7 123.0(9) . . ? C11'_7 N12'_7 C7'_7 119.4(8) . . ? C11'_7 N12'_7 Mn7_1 128.1(10) . . ? C7'_7 N12'_7 Mn7_1 111.9(8) . . ? C2_8 N1_8 C6_8 121.0(8) . . ? C2_8 N1_8 Mn7'_1 109.4(9) . . ? C6_8 N1_8 Mn7'_1 128.8(9) . . ? N1_8 C2_8 C3_8 121.7(9) . . ? C4_8 C3_8 C2_8 116.4(9) . . ? C5_8 C4_8 C3_8 122.5(9) . . ? C4_8 C5_8 C6_8 119.8(9) . . ? N1_8 C6_8 C5_8 118.5(7) . . ? N1_8 C6_8 C7_8 117.4(8) . . ? C5_8 C6_8 C7_8 124.0(8) . . ? N12_8 C7_8 C8_8 119.5(7) . . ? N12_8 C7_8 C6_8 116.8(8) . . ? C8_8 C7_8 C6_8 123.8(8) . . ? C9_8 C8_8 C7_8 120.7(9) . . ? C8_8 C9_8 C10_8 120.9(9) . . ? C9_8 C10_8 C11_8 117.0(9) . . ? N12_8 C11_8 C10_8 123.4(9) . . ? C11_8 N12_8 C7_8 118.7(8) . . ? C2'_8 N1'_8 C6'_8 121.9(8) . . ? C2'_8 N1'_8 Mn7_1 134.9(9) . . ? C6'_8 N1'_8 Mn7_1 103.2(7) . . ? N1'_8 C2'_8 C3'_8 121.7(9) . . ? C4'_8 C3'_8 C2'_8 115.8(9) . . ? C5'_8 C4'_8 C3'_8 122.6(9) . . ? C4'_8 C5'_8 C6'_8 120.4(9) . . ? N1'_8 C6'_8 C5'_8 117.1(8) . . ? N1'_8 C6'_8 C7'_8 116.7(7) . . ? C5'_8 C6'_8 C7'_8 124.7(9) . . ? N12'_8 C7'_8 C8'_8 117.0(7) . . ? N12'_8 C7'_8 C6'_8 117.4(7) . . ? C8'_8 C7'_8 C6'_8 125.3(8) . . ? N12'_8 C7'_8 Mn7_1 35.5(6) . . ? C8'_8 C7'_8 Mn7_1 150.9(10) . . ? C6'_8 C7'_8 Mn7_1 82.2(6) . . ? C9'_8 C8'_8 C7'_8 120.3(9) . . ? C8'_8 C9'_8 C10'_8 122.7(9) . . ? C9'_8 C10'_8 C11'_8 115.9(9) . . ? N12'_8 C11'_8 C10'_8 121.3(9) . . ? C11'_8 N12'_8 C7'_8 122.4(8) . . ? C11'_8 N12'_8 Mn7_1 118.4(11) . . ? C7'_8 N12'_8 Mn7_1 117.7(9) . . ? C2_9 N1_9 C6_9 120.4(7) . . ? C2_9 N1_9 Mn8_1 121.3(6) . . ? C6_9 N1_9 Mn8_1 117.8(5) . . ? N1_9 C2_9 C3_9 122.1(8) . . ? C4_9 C3_9 C2_9 116.1(8) . . ? C5_9 C4_9 C3_9 122.4(8) . . ? C4_9 C5_9 C6_9 119.4(8) . . ? N1_9 C6_9 C5_9 118.9(6) . . ? N1_9 C6_9 C7_9 117.4(6) . . ? C5_9 C6_9 C7_9 123.6(7) . . ? N12_9 C7_9 C8_9 119.0(6) . . ? N12_9 C7_9 C6_9 116.2(6) . . ? C8_9 C7_9 C6_9 124.7(7) . . ? C9_9 C8_9 C7_9 120.2(7) . . ? C8_9 C9_9 C10_9 121.7(8) . . ? C9_9 C10_9 C11_9 116.4(8) . . ? N12_9 C11_9 C10_9 122.7(8) . . ? C11_9 N12_9 C7_9 119.4(7) . . ? C11_9 N12_9 Mn8_1 124.8(6) . . ? C7_9 N12_9 Mn8_1 115.3(5) . . ? C6_10 N1_10 C2_10 121.5(7) . . ? C6_10 N1_10 Mn12_1 116.2(5) . . ? C2_10 N1_10 Mn12_1 122.1(7) . . ? N1_10 C2_10 C3_10 121.8(8) . . ? C4_10 C3_10 C2_10 115.8(8) . . ? C5_10 C4_10 C3_10 123.0(8) . . ? C4_10 C5_10 C6_10 119.8(8) . . ? N1_10 C6_10 C5_10 118.0(6) . . ? N1_10 C6_10 C7_10 117.4(6) . . ? C5_10 C6_10 C7_10 124.6(7) . . ? N12_10 C7_10 C8_10 118.3(6) . . ? N12_10 C7_10 C6_10 116.6(6) . . ? C8_10 C7_10 C6_10 125.2(7) . . ? C9_10 C8_10 C7_10 121.6(8) . . ? C8_10 C9_10 C10_10 120.6(8) . . ? C9_10 C10_10 C11_10 116.5(8) . . ? N12_10 C11_10 C10_10 123.4(8) . . ? C11_10 N12_10 C7_10 119.6(7) . . ? C11_10 N12_10 Mn12_1 121.9(6) . . ? C7_10 N12_10 Mn12_1 118.0(5) . . ? C2_11 N1_11 C6_11 118.6(7) . . ? C2_11 N1_11 Mn10_1 123.7(7) . . ? C6_11 N1_11 Mn10_1 117.2(6) . . ? N1_11 C2_11 C3_11 123.7(8) . . ? C4_11 C3_11 C2_11 116.2(8) . . ? C5_11 C4_11 C3_11 120.8(9) . . ? C4_11 C5_11 C6_11 120.6(9) . . ? N1_11 C6_11 C5_11 118.8(7) . . ? N1_11 C6_11 C7_11 116.3(7) . . ? C5_11 C6_11 C7_11 124.3(8) . . ? N12_11 C7_11 C8_11 117.9(7) . . ? N12_11 C7_11 C6_11 117.3(7) . . ? C8_11 C7_11 C6_11 124.8(8) . . ? C9_11 C8_11 C7_11 119.8(10) . . ? C8_11 C9_11 C10_11 121.1(11) . . ? C9_11 C10_11 C11_11 115.0(9) . . ? N12_11 C11_11 C10_11 123.1(8) . . ? C11_11 N12_11 C7_11 120.1(7) . . ? C11_11 N12_11 Mn10_1 122.4(7) . . ? C7_11 N12_11 Mn10_1 117.4(6) . . ? C2_12 N1_12 C6_12 118.6(7) . . ? C2_12 N1_12 Mn11_1 123.7(6) . . ? C6_12 N1_12 Mn11_1 117.5(5) . . ? N1_12 C2_12 C3_12 123.9(8) . . ? C4_12 C3_12 C2_12 116.2(8) . . ? C5_12 C4_12 C3_12 120.6(8) . . ? C4_12 C5_12 C6_12 121.8(8) . . ? N1_12 C6_12 C5_12 118.7(6) . . ? N1_12 C6_12 C7_12 115.7(6) . . ? C5_12 C6_12 C7_12 125.6(7) . . ? N12_12 C7_12 C8_12 118.8(7) . . ? N12_12 C7_12 C6_12 117.3(7) . . ? C8_12 C7_12 C6_12 123.9(7) . . ? C9_12 C8_12 C7_12 119.4(8) . . ? C8_12 C9_12 C10_12 122.3(9) . . ? C9_12 C10_12 C11_12 116.4(8) . . ? N12_12 C11_12 C10_12 121.6(8) . . ? C11_12 N12_12 C7_12 120.9(7) . . ? C11_12 N12_12 Mn11_1 122.1(7) . . ? C7_12 N12_12 Mn11_1 116.9(6) . . ? C2_13 N1_13 C6_13 120.1(7) . . ? C2_13 N1_13 Mn11_1 123.9(7) . . ? C6_13 N1_13 Mn11_1 115.9(6) . . ? N1_13 C2_13 C3_13 121.7(8) . . ? C4_13 C3_13 C2_13 116.7(8) . . ? C5_13 C4_13 C3_13 122.7(9) . . ? C4_13 C5_13 C6_13 119.1(8) . . ? N1_13 C6_13 C5_13 119.6(7) . . ? N1_13 C6_13 C7_13 116.9(7) . . ? C5_13 C6_13 C7_13 123.5(7) . . ? N12_13 C7_13 C8_13 119.5(6) . . ? N12_13 C7_13 C6_13 115.9(6) . . ? C8_13 C7_13 C6_13 124.4(7) . . ? C9_13 C8_13 C7_13 121.1(8) . . ? C8_13 C9_13 C10_13 120.5(8) . . ? C9_13 C10_13 C11_13 116.6(8) . . ? N12_13 C11_13 C10_13 124.2(8) . . ? C11_13 N12_13 C7_13 118.0(7) . . ? C11_13 N12_13 Mn11_1 123.8(6) . . ? C7_13 N12_13 Mn11_1 117.2(5) . . ? O1_14 C1_14 O2_14 128.6(13) . . ? O1_14 C1_14 C2_14 115.5(9) . . ? O2_14 C1_14 C2_14 115.9(9) . . ? C1_14 O1_14 Mn2_1 134.7(8) . . ? C1_14 O2_14 Mn10_1 135.6(8) . 3 ? O2_15 C1_15 O1_15 127.9(13) . . ? O2_15 C1_15 C2_15 116.3(9) . . ? O1_15 C1_15 C2_15 115.8(9) . . ? C1_15 O1_15 Mn6_1 135.5(8) . . ? C1_15 O2_15 Mn4_1 136.2(8) . . ? O1_16 C1_16 O2_16 126.0(12) . . ? O1_16 C1_16 C2_16 115.5(9) . . ? O2_16 C1_16 C2_16 118.3(9) . . ? C1_16 O1_16 Mn12_1 136.5(8) . . ? C1_16 O2_16 Mn8_1 134.0(8) . . ? C2_17 C1_17 C5_17 110.9(10) . . ? C2_17 C1_17 C3_17 112.0(10) . . ? C5_17 C1_17 C3_17 108.7(10) . . ? C2_17 C1_17 C4_17 109.3(10) . . ? C5_17 C1_17 C4_17 107.4(10) . . ? C3_17 C1_17 C4_17 108.4(9) . . ? O2_17 C2_17 C1_17 113.4(9) . . ? C2_17 O2_17 Mn1_1 118.2(7) . . ? C2_17 O2_17 Mn2_1 128.9(7) . . ? Mn1_1 O2_17 Mn2_1 103.4(3) . . ? O3_17 C3_17 C1_17 111.0(9) . . ? C3_17 O3_17 Mn1_1 118.0(6) . . ? C3_17 O3_17 Mn4_1 131.9(7) . . ? Mn1_1 O3_17 Mn4_1 104.3(3) . . ? O4_17 C4_17 C1_17 110.8(10) . . ? C4_17 O4_17 Mn1_1 120.0(7) . . ? C4_17 O4_17 Mn3_1 131.6(7) . . ? Mn1_1 O4_17 Mn3_1 102.4(3) . . ? C6_17 C5_17 C1_17 113.2(13) . . ? C2_18 C1_18 C3_18 110.9(10) . . ? C2_18 C1_18 C4_18 110.9(11) . . ? C3_18 C1_18 C4_18 109.7(10) . . ? C2_18 C1_18 C5_18 107.8(11) . . ? C3_18 C1_18 C5_18 109.8(10) . . ? C4_18 C1_18 C5_18 107.6(10) . . ? C1_18 C2_18 O2_18 115.7(11) . . ? C2_18 O2_18 Mn1_1 115.6(7) . . ? C2_18 O2_18 Mn2_1 132.5(7) . . ? Mn1_1 O2_18 Mn2_1 104.3(4) . . ? O3_18 C3_18 C1_18 111.5(9) . . ? C3_18 O3_18 Mn1_1 118.3(6) . . ? C3_18 O3_18 Mn4_1 127.8(6) . . ? Mn1_1 O3_18 Mn4_1 104.8(3) . . ? O4_18 C4_18 C1_18 109.2(10) . . ? C4_18 O4_18 Mn1_1 119.7(7) . . ? C4_18 O4_18 Mn3_1 132.3(7) . . ? Mn1_1 O4_18 Mn3_1 103.5(4) . . ? C6_18 C5_18 C1_18 114.5(12) . . ? C4_19 C1_19 C3_19 113.5(12) . . ? C4_19 C1_19 C2_19 108.7(12) . . ? C3_19 C1_19 C2_19 107.3(11) . . ? C4_19 C1_19 C5_19 109.5(12) . . ? C3_19 C1_19 C5_19 112.2(11) . . ? C2_19 C1_19 C5_19 105.2(11) . . ? O2_19 C2_19 C1_19 110.0(11) . . ? C2_19 O2_19 Mn5_1 120.4(8) . . ? C2_19 O2_19 Mn7'_1 139.1(8) . . ? Mn5_1 O2_19 Mn7'_1 94.4(4) . . ? C2_19 O2_19 Mn7_1 125.7(8) . . ? Mn5_1 O2_19 Mn7_1 107.7(4) . . ? Mn7'_1 O2_19 Mn7_1 13.8(4) . . ? O3_19 C3_19 C1_19 113.8(10) . . ? C3_19 O3_19 Mn5_1 117.4(7) . . ? C3_19 O3_19 Mn8_1 132.4(7) . . ? Mn5_1 O3_19 Mn8_1 104.7(4) . . ? C1_19 C4_19 O4_19 113.8(11) . . ? C4_19 O4_19 Mn5_1 117.4(7) . . ? C4_19 O4_19 Mn6_1 130.2(7) . . ? Mn5_1 O4_19 Mn6_1 103.9(3) . . ? C6_19 C5_19 C1_19 110.9(14) . . ? C2_20 C1_20 C4_20 106.8(12) . . ? C2_20 C1_20 C3_20 109.4(12) . . ? C4_20 C1_20 C3_20 110.3(12) . . ? C2_20 C1_20 C5_20 107.2(12) . . ? C4_20 C1_20 C5_20 117.6(13) . . ? C3_20 C1_20 C5_20 105.3(12) . . ? O2_20 C2_20 C1_20 112.2(11) . . ? C2_20 O2_20 Mn5_1 118.5(7) . . ? C2_20 O2_20 Mn6_1 130.7(7) . . ? Mn5_1 O2_20 Mn6_1 104.1(4) . . ? O3_20 C3_20 C1_20 108.5(10) . . ? C3_20 O3_20 Mn5_1 120.6(7) . . ? C3_20 O3_20 Mn8_1 127.2(7) . . ? Mn5_1 O3_20 Mn8_1 104.6(3) . . ? O4_20 C4_20 C1_20 118.9(12) . . ? C4_20 O4_20 Mn7'_1 134.7(9) . . ? C4_20 O4_20 Mn5_1 115.3(8) . . ? Mn7'_1 O4_20 Mn5_1 102.4(5) . . ? C4_20 O4_20 Mn7_1 135.9(9) . . ? Mn7'_1 O4_20 Mn7_1 3.8(5) . . ? Mn5_1 O4_20 Mn7_1 103.2(5) . . ? C1_20 C5_20 C6A_20 113.2(16) . . ? C1_20 C5_20 C6B_20 120.0(19) . . ? C6A_20 C5_20 C6B_20 103(2) . . ? C4_21 C1_21 C3_21 114.7(11) . . ? C4_21 C1_21 C5_21 109.3(11) . . ? C3_21 C1_21 C5_21 112.1(11) . . ? C4_21 C1_21 C2_21 107.0(11) . . ? C3_21 C1_21 C2_21 108.8(10) . . ? C5_21 C1_21 C2_21 104.4(10) . . ? O2_21 C2_21 C1_21 108.2(10) . . ? C2_21 O2_21 Mn9_1 120.1(7) . . ? C2_21 O2_21 Mn11_1 130.1(7) . . ? Mn9_1 O2_21 Mn11_1 103.0(4) . . ? O3_21 C3_21 C1_21 113.3(10) . . ? C3_21 O3_21 Mn9_1 117.3(7) . . ? C3_21 O3_21 Mn10_1 130.5(7) . . ? Mn9_1 O3_21 Mn10_1 103.3(3) . . ? C1_21 C4_21 O4_21 111.5(10) . . ? C4_21 O4_21 Mn9_1 117.8(7) . . ? C4_21 O4_21 Mn12_1 132.1(7) . . ? Mn9_1 O4_21 Mn12_1 105.8(4) . . ? C6_21 C5_21 C1_21 113.4(11) . . ? C2_22 C1_22 C4_22 111.5(12) . . ? C2_22 C1_22 C3_22 109.9(12) . . ? C4_22 C1_22 C3_22 113.0(12) . . ? C2_22 C1_22 C5_22 108.2(13) . . ? C4_22 C1_22 C5_22 105.8(12) . . ? C3_22 C1_22 C5_22 108.2(12) . . ? O2_22 C2_22 C1_22 111.2(11) . . ? C2_22 O2_22 Mn9_1 118.0(7) . . ? C2_22 O2_22 Mn11_1 132.5(8) . . ? Mn9_1 O2_22 Mn11_1 103.1(4) . . ? O3_22 C3_22 C1_22 109.0(11) . . ? C3_22 O3_22 Mn9_1 119.8(7) . . ? C3_22 O3_22 Mn12_1 126.6(7) . . ? Mn9_1 O3_22 Mn12_1 105.1(4) . . ? O4_22 C4_22 C1_22 110.3(10) . . ? C4_22 O4_22 Mn9_1 117.1(7) . . ? C4_22 O4_22 Mn10_1 133.4(7) . . ? Mn9_1 O4_22 Mn10_1 103.5(3) . . ? C6B_22 C5_22 C6A_22 100(3) . . ? C6B_22 C5_22 C1_22 113(3) . . ? C6A_22 C5_22 C1_22 114.8(18) . . ? N2_23 N1_23 Mn2_1 121.6(9) . . ? N2_23 N1_23 Mn10_1 118.1(9) . 3 ? Mn2_1 N1_23 Mn10_1 119.2(6) . 3 ? N3_23 N2_23 N1_23 178.7(16) . . ? N2_24 N1_24 Mn4_1 123.2(9) . . ? N2_24 N1_24 Mn6_1 120.3(9) . . ? Mn4_1 N1_24 Mn6_1 115.5(5) . . ? N3_24 N2_24 N1_24 174.6(16) . . ? N2_25 N1_25 Mn8_1 121.2(12) . . ? N2_25 N1_25 Mn12_1 122.8(12) . . ? Mn8_1 N1_25 Mn12_1 115.4(6) . . ? N3_25 N2_25 N1_25 169(2) . . ? O41_26 Cl1_26 O31_26 109.5 . . ? O41_26 Cl1_26 O21_26 109.5 . . ? O31_26 Cl1_26 O21_26 109.5 . . ? O41_26 Cl1_26 O11_26 109.5 . . ? O31_26 Cl1_26 O11_26 109.5 . . ? O21_26 Cl1_26 O11_26 109.5 . . ? O22_26 Cl2_26 O42_26 109.5 . . ? O22_26 Cl2_26 O32_26 109.5 . . ? O42_26 Cl2_26 O32_26 109.5 . . ? O22_26 Cl2_26 O12_26 109.5 . . ? O42_26 Cl2_26 O12_26 109.5 . . ? O32_26 Cl2_26 O12_26 109.5 . . ? O13_26 Cl3_26 O23_26 109.5 . . ? O13_26 Cl3_26 O43_26 109.5 . . ? O23_26 Cl3_26 O43_26 109.5 . . ? O13_26 Cl3_26 O33_26 109.5 . . ? O23_26 Cl3_26 O33_26 109.5 . . ? O43_26 Cl3_26 O33_26 109.5 . . ? O14_26 Cl4_26 O34_26 109.5 . . ? O14_26 Cl4_26 O44_26 109.5 . . ? O34_26 Cl4_26 O44_26 109.5 . . ? O14_26 Cl4_26 O24_26 109.5 . . ? O34_26 Cl4_26 O24_26 109.5 . . ? O44_26 Cl4_26 O24_26 109.5 . . ? O15_26 Cl5_26 O35_26 109.5 . . ? O15_26 Cl5_26 O25_26 109.5 . . ? O35_26 Cl5_26 O25_26 109.5 . . ? O15_26 Cl5_26 O45_26 109.5 . . ? O35_26 Cl5_26 O45_26 109.5 . . ? O25_26 Cl5_26 O45_26 109.5 . . ? O26_26 Cl6_26 O36_26 109.5 . . ? O26_26 Cl6_26 O46_26 109.5 . . ? O36_26 Cl6_26 O46_26 109.5 . . ? O26_26 Cl6_26 O16_26 109.5 . . ? O36_26 Cl6_26 O16_26 109.5 . . ? O46_26 Cl6_26 O16_26 109.5 . . ? _diffrn_measured_fraction_theta_max 0.966 _diffrn_reflns_theta_full 43.52 _diffrn_measured_fraction_theta_full 0.966 _refine_diff_density_max 0.750 _refine_diff_density_min -0.906 _refine_diff_density_rms 0.099