# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 186/1583 data_summer95 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C43 H37 B Mn N2 O4 P' _chemical_formula_weight 742.45 _chemical_melting_point ? _chemical_compound_source ? 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' 'B' 'B' 0.0013 0.0007 '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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic1 _symmetry_space_group_name_H-M 'P2(1)/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 10.100(3) _cell_length_b 17.727(5) _cell_length_c 42.363(9) _cell_angle_alpha 90.00 _cell_angle_beta 96.06(2) _cell_angle_gamma 90.00 _cell_volume 7542.7(36) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description tablet _exptl_crystal_colour brown _exptl_crystal_size_max .5 _exptl_crystal_size_mid .2 _exptl_crystal_size_min .2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.305 _exptl_crystal_density_method ? _exptl_crystal_F_000 3088 _exptl_absorpt_coefficient_mu 0.437 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min .736 _exptl_absorpt_correction_T_max .916 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27335 _diffrn_reflns_av_R_equivalents 0.0596 _diffrn_reflns_av_sigmaI/netI 0.0723 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -47 _diffrn_reflns_limit_l_max 46 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_max 23.26 _reflns_number_total 10652 _reflns_number_observed 6315 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+5.5631P] 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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10652 _refine_ls_number_parameters 926 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.1244 _refine_ls_R_factor_obs 0.0663 _refine_ls_wR_factor_all 0.1737 _refine_ls_wR_factor_obs 0.1491 _refine_ls_goodness_of_fit_all 1.019 _refine_ls_goodness_of_fit_obs 1.167 _refine_ls_restrained_S_all 1.032 _refine_ls_restrained_S_obs 1.188 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Mn1A Mn 0.28825(8) 0.01360(4) -0.11047(2) 0.0566(2) Uani 1 d . . P1A P 0.29112(13) 0.11418(8) -0.14134(3) 0.0555(4) Uani 1 d . . O1A O 0.0167(5) -0.0167(3) -0.12531(11) 0.121(2) Uani 1 d . . O2A O 0.1487(3) 0.1539(2) -0.14486(8) 0.0638(9) Uani 1 d . . O3A O 0.3296(3) 0.1041(2) -0.17699(7) 0.0595(9) Uani 1 d . . O4A O 0.3844(3) 0.1850(2) -0.13131(8) 0.0623(9) Uani 1 d . . N1A N 0.2797(4) 0.1143(3) -0.05178(11) 0.0707(13) Uani 1 d . . N2A N 0.1285(5) -0.0009(2) -0.11858(10) 0.0683(12) Uani 1 d . . C2A C 0.2812(5) 0.0793(3) -0.07438(14) 0.0646(15) Uani 1 d . . C3A C 0.3986(7) -0.0676(3) -0.08151(14) 0.082(2) Uani 1 d . . H3AA H 0.3874(7) -0.0747(3) -0.06020(14) 0.098 Uiso 1 calc R . C4A C 0.4884(6) -0.0164(4) -0.0938(2) 0.088(2) Uani 1 d . . H4AA H 0.5459(6) 0.0164(4) -0.0820(2) 0.106 Uiso 1 calc R . C5A C 0.4757(6) -0.0238(4) -0.1260(2) 0.084(2) Uani 1 d . . H5AA H 0.5247(6) 0.0021(4) -0.1399(2) 0.101 Uiso 1 calc R . C6A C 0.3771(6) -0.0767(3) -0.13447(14) 0.075(2) Uani 1 d . . H6AA H 0.3472(6) -0.0906(3) -0.15517(14) 0.090 Uiso 1 calc R . C7A C 0.3298(6) -0.1056(3) -0.1074(2) 0.072(2) Uani 1 d . . C8A C 0.2273(7) -0.1669(4) -0.1061(2) 0.113(2) Uani 1 d . . H8AA H 0.2712(7) -0.2144(6) -0.1019(12) 0.169 Uiso 1 calc R . H8AB H 0.1728(32) -0.1694(19) -0.1260(4) 0.169 Uiso 1 calc R . H8AC H 0.1724(33) -0.1559(15) -0.0895(8) 0.169 Uiso 1 calc R . C21A C 0.4342(6) 0.1819(4) -0.00790(12) 0.072(2) Uani 1 d . . C22A C 0.4692(7) 0.2453(4) 0.0102(2) 0.089(2) Uani 1 d . . H22A H 0.4030(7) 0.2799(4) 0.0137(2) 0.106 Uiso 1 calc R . C23A C 0.5974(9) 0.2595(5) 0.0233(2) 0.108(2) Uani 1 d . . H23A H 0.6166(9) 0.3025(5) 0.0355(2) 0.130 Uiso 1 calc R . C24A C 0.6956(9) 0.2100(7) 0.0182(2) 0.119(3) Uani 1 d . . H24A H 0.7823(9) 0.2197(7) 0.0269(2) 0.143 Uiso 1 calc R . C25A C 0.6698(9) 0.1468(6) 0.0006(2) 0.122(3) Uani 1 d . . H25A H 0.7374(9) 0.1132(6) -0.0030(2) 0.146 Uiso 1 calc R . C26A C 0.5376(8) 0.1337(4) -0.01194(14) 0.101(2) Uani 1 d . . H26A H 0.5189(8) 0.0900(4) -0.02367(14) 0.121 Uiso 1 calc R . C27A C 0.1192(5) 0.2220(4) -0.16226(15) 0.0678(15) Uani 1 d . . C28A C 0.1318(6) 0.2867(4) -0.1462(2) 0.095(2) Uani 1 d . . H28A H 0.1625(6) 0.2870(4) -0.1247(2) 0.114 Uiso 1 calc R . C29A C 0.0982(8) 0.3540(4) -0.1622(2) 0.125(3) Uani 1 d . . H29A H 0.1066(8) 0.3997(4) -0.1514(2) 0.150 Uiso 1 calc R . C30A C 0.0523(7) 0.3524(5) -0.1941(3) 0.119(3) Uani 1 d . . H30A H 0.0305(7) 0.3970(5) -0.2049(3) 0.142 Uiso 1 calc R . C31A C 0.0394(6) 0.2852(6) -0.2093(2) 0.107(3) Uani 1 d . . H31A H 0.0080(6) 0.2842(6) -0.2307(2) 0.128 Uiso 1 calc R . C32A C 0.0716(6) 0.2189(4) -0.19390(15) 0.083(2) Uani 1 d . . H32A H 0.0617(6) 0.1730(4) -0.20450(15) 0.100 Uiso 1 calc R . C33A C 0.2999(5) 0.0403(3) -0.19604(11) 0.0522(12) Uani 1 d . . C34A C 0.4022(5) 0.0090(3) -0.21011(13) 0.069(2) Uani 1 d . . H34A H 0.4876(5) 0.0292(3) -0.20695(13) 0.082 Uiso 1 calc R . C35A C 0.3755(6) -0.0535(4) -0.22918(14) 0.087(2) Uani 1 d . . H35A H 0.4442(6) -0.0769(4) -0.23844(14) 0.104 Uiso 1 calc R . C36A C 0.2489(7) -0.0812(4) -0.23455(15) 0.087(2) Uani 1 d . . H36A H 0.2316(7) -0.1225(4) -0.24791(15) 0.104 Uiso 1 calc R . C37A C 0.1480(6) -0.0489(3) -0.22052(14) 0.078(2) Uani 1 d . . H37A H 0.0623(6) -0.0685(3) -0.22412(14) 0.093 Uiso 1 calc R . C38A C 0.1726(5) 0.0127(3) -0.20097(12) 0.0598(14) Uani 1 d . . H38A H 0.1041(5) 0.0352(3) -0.19131(12) 0.072 Uiso 1 calc R . C39A C 0.5223(5) 0.1793(3) -0.12314(12) 0.0562(13) Uani 1 d . . C40A C 0.5698(6) 0.1879(3) -0.09185(13) 0.078(2) Uani 1 d . . H40A H 0.5120(6) 0.1960(3) -0.07647(13) 0.094 Uiso 1 calc R . C41A C 0.7059(7) 0.1843(4) -0.08374(15) 0.098(2) Uani 1 d . . H41A H 0.7399(7) 0.1898(4) -0.06259(15) 0.117 Uiso 1 calc R . C42A C 0.7914(6) 0.1730(4) -0.1062(2) 0.097(2) Uani 1 d . . H42A H 0.8827(6) 0.1698(4) -0.1005(2) 0.116 Uiso 1 calc R . C43A C 0.7412(7) 0.1663(4) -0.1371(2) 0.095(2) Uani 1 d . . H43A H 0.7992(7) 0.1593(4) -0.1525(2) 0.114 Uiso 1 calc R . C44A C 0.6061(6) 0.1696(3) -0.14611(13) 0.073(2) Uani 1 d . . H44A H 0.5728(6) 0.1653(3) -0.16735(13) 0.088 Uiso 1 calc R . Mn1B Mn 0.44904(8) 0.49928(4) 0.14274(2) 0.0634(3) Uani 1 d . . P1B P 0.56712(14) 0.42855(8) 0.11341(3) 0.0639(4) Uani 1 d . . O1B O 0.5770(5) 0.6327(3) 0.1330(2) 0.150(2) Uani 1 d . . O2B O 0.7163(4) 0.4572(2) 0.11417(8) 0.0725(10) Uani 1 d . . O3B O 0.5965(3) 0.3426(2) 0.12312(8) 0.0726(10) Uani 1 d . . O4B O 0.5175(4) 0.4150(2) 0.07664(9) 0.0884(12) Uani 1 d . . N1B N 0.6178(4) 0.4306(2) 0.20044(10) 0.0593(11) Uani 1 d . . B1B B 0.6982(5) 0.3945(3) 0.23108(13) 0.0521(15) Uani 1 d . . N2B N 0.5295(5) 0.5772(3) 0.13822(14) 0.098(2) Uani 1 d . . C2B C 0.5567(5) 0.4573(3) 0.17893(13) 0.0597(14) Uani 1 d . . C3B C 0.2571(7) 0.5042(8) 0.1155(2) 0.131(3) Uani 1 d . . H3BA H 0.2452(7) 0.5148(8) 0.0939(2) 0.158 Uiso 1 calc R . C4B C 0.2736(9) 0.4337(6) 0.1278(3) 0.131(3) Uani 1 d . . H4BA H 0.2788(9) 0.3896(6) 0.1161(3) 0.158 Uiso 1 calc R . C5B C 0.2805(7) 0.4374(6) 0.1571(3) 0.112(3) Uani 1 d . . H5BA H 0.2878(7) 0.3956(6) 0.1705(3) 0.135 Uiso 1 calc R . C6B C 0.2759(6) 0.5161(6) 0.1683(2) 0.118(3) Uani 1 d . . H6BA H 0.2817(6) 0.5338(6) 0.1890(2) 0.142 Uiso 1 calc R . C7B C 0.2602(7) 0.5589(4) 0.1394(2) 0.103(2) Uani 1 d . . C8B C 0.2426(9) 0.6376(6) 0.1356(3) 0.224(6) Uani 1 d . . H8BA H 0.1689(70) 0.6537(11) 0.1465(21) 0.335 Uiso 1 calc R . H8BB H 0.2250(105) 0.6494(9) 0.1135(3) 0.335 Uiso 1 calc R . H8BC H 0.3220(42) 0.6632(6) 0.1443(24) 0.335 Uiso 1 calc R . C9B C 0.6010(5) 0.3329(3) 0.24536(11) 0.0553(13) Uani 1 d . . C10B C 0.4626(5) 0.3393(3) 0.24261(13) 0.070(2) Uani 1 d . . H10B H 0.4225(5) 0.3772(3) 0.22979(13) 0.084 Uiso 1 calc R . C11B C 0.3828(6) 0.2917(4) 0.2581(2) 0.087(2) Uani 1 d . . H11B H 0.2910(6) 0.2987(4) 0.2558(2) 0.104 Uiso 1 calc R . C12B C 0.4370(8) 0.2353(4) 0.2764(2) 0.088(2) Uani 1 d . . H12B H 0.3832(8) 0.2035(4) 0.2870(2) 0.106 Uiso 1 calc R . C13B C 0.5721(8) 0.2250(3) 0.27928(14) 0.087(2) Uani 1 d . . H13B H 0.6099(8) 0.1854(3) 0.29150(14) 0.104 Uiso 1 calc R . C14B C 0.6530(6) 0.2733(3) 0.26413(13) 0.073(2) Uani 1 d . . H14B H 0.7446(6) 0.2656(3) 0.26658(13) 0.087 Uiso 1 calc R . C15B C 0.8317(5) 0.3581(3) 0.21929(11) 0.0558(13) Uani 1 d . . C16B C 0.8334(6) 0.2874(3) 0.20464(12) 0.069(2) Uani 1 d . . H16B H 0.7543(6) 0.2603(3) 0.20122(12) 0.083 Uiso 1 calc R . C17B C 0.9477(7) 0.2562(4) 0.19507(14) 0.083(2) Uani 1 d . . H17B H 0.9444(7) 0.2089(4) 0.18551(14) 0.100 Uiso 1 calc R . C18B C 1.0649(7) 0.2939(5) 0.1995(2) 0.091(2) Uani 1 d . . H18B H 1.1420(7) 0.2728(5) 0.1931(2) 0.109 Uiso 1 calc R . C19B C 1.0681(6) 0.3634(5) 0.2134(2) 0.097(2) Uani 1 d . . H19B H 1.1478(6) 0.3900(5) 0.2164(2) 0.116 Uiso 1 calc R . C20B C 0.9528(6) 0.3945(3) 0.22318(13) 0.075(2) Uani 1 d . . H20B H 0.9577(6) 0.4418(3) 0.23272(13) 0.090 Uiso 1 calc R . C21B C 0.7330(4) 0.4622(3) 0.25605(11) 0.0515(13) Uani 1 d . . C22B C 0.7709(5) 0.4457(3) 0.28754(12) 0.0612(14) Uani 1 d . . H22B H 0.7706(5) 0.3957(3) 0.29406(12) 0.073 Uiso 1 calc R . C23B C 0.8093(5) 0.5004(4) 0.30969(13) 0.074(2) Uani 1 d . . H23B H 0.8334(5) 0.4871(4) 0.33075(13) 0.089 Uiso 1 calc R . C24B C 0.8119(5) 0.5737(4) 0.3007(2) 0.077(2) Uani 1 d . . H24B H 0.8398(5) 0.6104(4) 0.3157(2) 0.093 Uiso 1 calc R . C25B C 0.7741(5) 0.5942(3) 0.2702(2) 0.079(2) Uani 1 d . . H25B H 0.7745(5) 0.6446(3) 0.2642(2) 0.095 Uiso 1 calc R . C26B C 0.7347(5) 0.5385(3) 0.24806(13) 0.0680(15) Uani 1 d . . H26B H 0.7086(5) 0.5526(3) 0.22718(13) 0.082 Uiso 1 calc R . C27B C 0.8170(6) 0.4147(3) 0.10224(14) 0.069(2) Uani 1 d . . C28B C 0.8355(7) 0.4195(4) 0.0710(2) 0.105(2) Uani 1 d . . H28B H 0.7814(7) 0.4502(4) 0.0573(2) 0.126 Uiso 1 calc R . C29B C 0.9374(9) 0.3771(6) 0.0599(2) 0.128(3) Uani 1 d . . H29B H 0.9513(9) 0.3798(6) 0.0386(2) 0.154 Uiso 1 calc R . C30B C 1.0163(7) 0.3322(4) 0.0797(2) 0.103(2) Uani 1 d . . H30B H 1.0830(7) 0.3035(4) 0.0720(2) 0.123 Uiso 1 calc R . C31B C 0.9968(6) 0.3298(4) 0.1109(2) 0.089(2) Uani 1 d . . H31B H 1.0521(6) 0.2999(4) 0.1247(2) 0.106 Uiso 1 calc R . C32B C 0.8975(6) 0.3703(4) 0.12239(15) 0.077(2) Uani 1 d . . H32B H 0.8848(6) 0.3677(4) 0.14379(15) 0.093 Uiso 1 calc R . C33B C 0.4977(5) 0.2884(3) 0.12659(14) 0.0617(14) Uani 1 d . . C34B C 0.4291(6) 0.2558(3) 0.10043(14) 0.081(2) Uani 1 d . . H34B H 0.4438(6) 0.2710(3) 0.08007(14) 0.097 Uiso 1 calc R . C35B C 0.3389(7) 0.2006(4) 0.1049(2) 0.095(2) Uani 1 d . . H35B H 0.2923(7) 0.1776(4) 0.0874(2) 0.114 Uiso 1 calc R . C36B C 0.3163(7) 0.1790(4) 0.1341(2) 0.093(2) Uani 1 d . . H36B H 0.2526(7) 0.1422(4) 0.1366(2) 0.112 Uiso 1 calc R . C37B C 0.3854(7) 0.2102(4) 0.1604(2) 0.085(2) Uani 1 d . . H37B H 0.3707(7) 0.1939(4) 0.1806(2) 0.102 Uiso 1 calc R . C38B C 0.4765(6) 0.2659(3) 0.15663(14) 0.070(2) Uani 1 d . . H38B H 0.5234(6) 0.2882(3) 0.17427(14) 0.084 Uiso 1 calc R . C39B C 0.4450(6) 0.4672(4) 0.05693(13) 0.078(2) Uani 1 d . . C40B C 0.3349(8) 0.4420(5) 0.0397(2) 0.120(3) Uani 1 d . . H40B H 0.3086(8) 0.3921(5) 0.0416(2) 0.144 Uiso 1 calc R . C41B C 0.2591(12) 0.4907(8) 0.0188(3) 0.164(5) Uani 1 d . . H41B H 0.1827(12) 0.4749(8) 0.0064(3) 0.196 Uiso 1 calc R . C42B C 0.3033(13) 0.5595(9) 0.0180(2) 0.168(5) Uani 1 d . . H42B H 0.2533(13) 0.5926(9) 0.0045(2) 0.201 Uiso 1 calc R . C43B C 0.4125(12) 0.5881(6) 0.0343(3) 0.162(4) Uani 1 d . . H43B H 0.4376(12) 0.6381(6) 0.0321(3) 0.194 Uiso 1 calc R . C44B C 0.4874(8) 0.5383(5) 0.0552(2) 0.135(3) Uani 1 d . . H44B H 0.5641(8) 0.5545(5) 0.0674(2) 0.161 Uiso 1 calc R . C9A C 0.1968(6) 0.2411(4) -0.0332(2) 0.081(2) Uani 1 d . . C10A C 0.2395(9) 0.2963(6) -0.0502(2) 0.162(4) Uani 1 d . . H10A H 0.3262(9) 0.2923(6) -0.0555(2) 0.195 Uiso 1 calc R . C12A C 0.0477(12) 0.3694(6) -0.0545(3) 0.163(4) Uani 1 d . . H12A H 0.0017(12) 0.4142(6) -0.0591(3) 0.196 Uiso 1 calc R . C11A C 0.1689(11) 0.3599(5) -0.0609(2) 0.153(4) Uani 1 d . . H11A H 0.2088(11) 0.3959(5) -0.0728(2) 0.184 Uiso 1 calc R . C13A C -0.0080(11) 0.3106(8) -0.0408(5) 0.273(9) Uani 1 d . . H13A H -0.0982(11) 0.3119(8) -0.0381(5) 0.327 Uiso 1 calc R . C14A C 0.0679(11) 0.2473(5) -0.0303(4) 0.222(7) Uani 1 d . . H14A H 0.0257(11) 0.2079(5) -0.0209(4) 0.267 Uiso 1 calc R . B1A B 0.2799(7) 0.1663(4) -0.02065(15) 0.074(2) Uani 1 d . . C16A C 0.2635(13) 0.0559(7) 0.0172(3) 0.112(5) Uiso 0.549(7) d PD 1 H16A H 0.3357(13) 0.0352(7) 0.0083(3) 0.135 Uiso 0.549(7) calc PR 1 C17A C 0.2143(12) 0.0174(7) 0.0438(3) 0.101(4) Uiso 0.549(7) d PD 1 H17A H 0.2663(12) -0.0173(7) 0.0560(3) 0.121 Uiso 0.549(7) calc PR 1 C19A C 0.0819(12) 0.1210(7) 0.0500(3) 0.097(4) Uiso 0.549(7) d PD 1 H19A H 0.0455(12) 0.1475(7) 0.0660(3) 0.116 Uiso 0.549(7) calc PR 1 C20A C 0.1350(10) 0.1594(6) 0.0266(2) 0.076(3) Uiso 0.549(7) d PD 1 H20A H 0.1225(10) 0.2112(6) 0.0243(2) 0.092 Uiso 0.549(7) calc PR 1 C15A C 0.2117(6) 0.1180(4) 0.00515(13) 0.100(2) Uani 1 d GD 1 C16C C 0.1150(8) 0.0527(5) -0.00523(13) 0.100(5) Uiso 0.451(7) d PGD 2 C17C C 0.0596(9) 0.0050(5) 0.0159(2) 0.112(6) Uiso 0.451(7) d PGD 2 C18A C 0.0813(10) 0.0355(5) 0.0504(2) 0.241(7) Uani 1 d GD . C19C C 0.1812(11) 0.0522(5) 0.05768(13) 0.088(5) Uiso 0.451(7) d PGD 2 C20C C 0.2527(7) 0.0952(5) 0.03551(15) 0.120(6) Uiso 0.451(7) d PGD 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mn1A 0.0629(5) 0.0596(5) 0.0462(5) 0.0027(4) -0.0005(4) 0.0009(4) P1A 0.0565(9) 0.0618(9) 0.0474(8) 0.0025(7) 0.0011(6) -0.0020(7) O1A 0.066(3) 0.189(5) 0.103(4) 0.043(3) -0.010(3) -0.026(3) O2A 0.059(2) 0.069(2) 0.064(2) 0.015(2) 0.008(2) 0.004(2) O3A 0.066(2) 0.069(2) 0.044(2) 0.004(2) 0.007(2) -0.011(2) O4A 0.066(2) 0.060(2) 0.059(2) -0.001(2) -0.002(2) -0.004(2) N1A 0.089(3) 0.071(3) 0.052(3) -0.001(3) 0.009(3) 0.003(3) N2A 0.066(3) 0.085(3) 0.054(3) 0.019(2) 0.003(2) 0.001(3) C2A 0.075(4) 0.059(4) 0.060(4) 0.006(3) 0.010(3) 0.005(3) C3A 0.106(5) 0.072(4) 0.063(4) 0.012(3) -0.010(4) 0.016(4) C4A 0.075(4) 0.072(5) 0.110(6) -0.017(4) -0.029(4) 0.006(4) C5A 0.077(5) 0.081(5) 0.096(6) 0.011(4) 0.019(4) 0.017(4) C6A 0.091(5) 0.072(4) 0.062(4) -0.001(3) 0.000(3) 0.015(4) C7A 0.080(4) 0.054(4) 0.082(5) 0.007(3) 0.007(3) -0.004(3) C8A 0.120(6) 0.078(5) 0.142(7) 0.006(4) 0.022(5) -0.013(4) C21A 0.085(4) 0.098(5) 0.036(3) -0.002(3) 0.017(3) 0.010(4) C22A 0.085(5) 0.103(6) 0.077(5) 0.006(4) 0.007(4) -0.005(4) C23A 0.114(7) 0.124(7) 0.086(5) 0.020(5) 0.008(5) -0.020(6) C24A 0.097(6) 0.195(10) 0.064(5) 0.045(6) 0.006(5) -0.010(7) C25A 0.114(7) 0.198(10) 0.053(5) 0.018(5) 0.011(5) 0.055(6) C26A 0.107(6) 0.136(6) 0.057(4) -0.006(4) 0.001(4) 0.035(5) C27A 0.052(3) 0.075(4) 0.076(4) 0.008(4) 0.006(3) 0.001(3) C28A 0.089(5) 0.082(5) 0.109(6) 0.005(5) -0.018(4) 0.015(4) C29A 0.120(6) 0.080(6) 0.166(9) 0.016(6) -0.023(6) 0.011(4) C30A 0.089(6) 0.097(7) 0.169(10) 0.064(7) 0.008(6) 0.015(5) C31A 0.076(5) 0.147(7) 0.097(6) 0.066(6) 0.005(4) 0.028(5) C32A 0.077(4) 0.104(5) 0.069(4) 0.014(4) 0.005(3) 0.014(4) C33A 0.055(3) 0.063(3) 0.039(3) -0.002(3) 0.006(2) -0.010(3) C34A 0.055(4) 0.091(5) 0.061(4) -0.003(3) 0.013(3) -0.012(3) C35A 0.075(5) 0.105(5) 0.084(5) -0.013(4) 0.030(4) 0.008(4) C36A 0.082(5) 0.090(5) 0.091(5) -0.031(4) 0.021(4) -0.013(4) C37A 0.060(4) 0.095(5) 0.077(4) -0.015(4) 0.003(3) -0.012(3) C38A 0.052(3) 0.072(4) 0.056(3) -0.006(3) 0.008(3) -0.001(3) C39A 0.058(4) 0.055(3) 0.055(4) 0.003(3) 0.000(3) -0.009(3) C40A 0.072(4) 0.109(5) 0.055(4) -0.003(3) 0.004(3) -0.017(3) C41A 0.089(5) 0.142(6) 0.056(4) 0.010(4) -0.019(4) -0.025(4) C42A 0.060(4) 0.120(6) 0.107(6) 0.002(5) -0.006(4) -0.008(4) C43A 0.085(5) 0.113(6) 0.088(5) -0.023(4) 0.018(4) -0.020(4) C44A 0.067(4) 0.094(5) 0.059(4) -0.012(3) 0.006(3) -0.016(3) Mn1B 0.0616(5) 0.0586(5) 0.0657(6) 0.0062(4) -0.0139(4) 0.0002(4) P1B 0.0692(10) 0.0612(10) 0.0581(9) 0.0072(7) -0.0092(7) -0.0032(7) O1B 0.109(4) 0.088(4) 0.248(7) 0.030(4) -0.001(4) -0.023(3) O2B 0.073(3) 0.069(2) 0.074(3) 0.004(2) 0.004(2) -0.008(2) O3B 0.075(2) 0.061(2) 0.081(3) 0.012(2) 0.001(2) -0.004(2) O4B 0.105(3) 0.099(3) 0.058(2) 0.001(2) -0.009(2) 0.006(2) N1B 0.063(3) 0.063(3) 0.049(3) -0.003(2) -0.003(2) 0.005(2) B1B 0.050(4) 0.063(4) 0.040(3) 0.000(3) -0.006(3) 0.008(3) N2B 0.080(4) 0.062(4) 0.146(5) 0.021(3) -0.014(3) -0.006(3) C2B 0.060(3) 0.058(4) 0.060(4) -0.002(3) 0.001(3) 0.002(3) C3B 0.057(4) 0.231(12) 0.101(6) -0.035(8) -0.019(4) 0.016(6) C4B 0.106(7) 0.113(8) 0.174(11) -0.026(8) 0.011(7) 0.013(6) C5B 0.093(6) 0.114(8) 0.131(7) 0.047(7) 0.018(6) 0.011(5) C6B 0.064(4) 0.188(9) 0.102(6) -0.042(7) 0.008(4) -0.003(5) C7B 0.114(6) 0.073(5) 0.121(7) 0.022(5) 0.005(5) 0.033(4) C8B 0.132(8) 0.133(9) 0.397(20) 0.025(10) -0.014(9) 0.030(7) C9B 0.060(4) 0.055(3) 0.050(3) -0.016(3) 0.002(3) 0.004(3) C10B 0.058(4) 0.088(4) 0.061(4) -0.007(3) -0.002(3) 0.002(3) C11B 0.074(4) 0.107(6) 0.081(5) -0.009(4) 0.011(4) -0.017(4) C12B 0.104(6) 0.085(5) 0.078(5) -0.016(4) 0.023(4) -0.028(4) C13B 0.130(6) 0.060(4) 0.073(4) 0.001(3) 0.021(4) 0.001(4) C14B 0.082(4) 0.073(4) 0.064(4) -0.001(3) 0.009(3) 0.012(3) C15B 0.059(4) 0.069(4) 0.037(3) 0.002(3) -0.003(2) 0.008(3) C16B 0.067(4) 0.082(4) 0.056(3) -0.007(3) 0.001(3) 0.021(3) C17B 0.087(5) 0.096(5) 0.067(4) -0.006(3) 0.009(4) 0.031(4) C18B 0.085(5) 0.115(6) 0.077(5) 0.005(4) 0.031(4) 0.047(5) C19B 0.059(4) 0.130(7) 0.105(5) 0.007(5) 0.027(4) 0.009(4) C20B 0.062(4) 0.084(4) 0.081(4) 0.001(3) 0.013(3) 0.009(3) C21B 0.037(3) 0.069(4) 0.049(3) -0.002(3) 0.003(2) 0.011(2) C22B 0.059(3) 0.069(4) 0.055(4) -0.007(3) 0.001(3) -0.001(3) C23B 0.075(4) 0.093(5) 0.053(4) -0.007(4) 0.004(3) -0.016(4) C24B 0.064(4) 0.097(5) 0.072(5) -0.041(4) 0.010(3) -0.008(3) C25B 0.081(4) 0.056(4) 0.100(5) -0.016(4) 0.003(4) 0.008(3) C26B 0.069(4) 0.068(4) 0.064(4) 0.003(3) -0.004(3) 0.010(3) C27B 0.068(4) 0.076(4) 0.061(4) 0.006(3) 0.000(3) -0.021(3) C28B 0.096(5) 0.149(7) 0.069(5) 0.023(4) 0.003(4) 0.007(5) C29B 0.113(7) 0.204(10) 0.070(5) -0.005(6) 0.018(5) -0.005(6) C30B 0.073(5) 0.127(7) 0.108(7) -0.026(5) 0.002(5) -0.002(4) C31B 0.071(5) 0.099(5) 0.094(6) 0.009(4) 0.001(4) -0.012(4) C32B 0.063(4) 0.095(5) 0.073(4) 0.010(4) -0.001(3) -0.002(3) C33B 0.066(4) 0.047(3) 0.074(4) 0.003(3) 0.016(3) -0.002(3) C34B 0.110(5) 0.072(4) 0.058(4) -0.003(3) -0.004(3) -0.009(4) C35B 0.108(6) 0.078(5) 0.095(6) -0.006(4) -0.005(4) -0.025(4) C36B 0.098(5) 0.075(5) 0.110(6) -0.005(5) 0.025(5) -0.016(4) C37B 0.097(5) 0.071(4) 0.091(5) 0.008(4) 0.031(4) -0.002(4) C38B 0.079(4) 0.068(4) 0.063(4) -0.006(3) 0.006(3) 0.003(3) C39B 0.078(4) 0.102(5) 0.052(4) 0.024(4) -0.002(3) 0.007(4) C40B 0.117(6) 0.130(7) 0.105(6) 0.009(5) -0.027(5) 0.008(5) C41B 0.125(9) 0.217(13) 0.137(9) -0.010(10) -0.039(6) -0.004(9) C42B 0.156(11) 0.261(17) 0.075(6) 0.028(9) -0.040(6) 0.046(11) C43B 0.208(11) 0.140(8) 0.142(9) 0.074(7) 0.039(8) 0.022(8) C44B 0.121(7) 0.147(8) 0.134(7) 0.078(6) 0.003(5) -0.004(6) C9A 0.063(4) 0.099(5) 0.083(5) -0.032(4) 0.012(3) 0.007(4) C10A 0.134(7) 0.187(10) 0.178(9) 0.093(8) 0.075(7) 0.078(7) C12A 0.125(9) 0.093(7) 0.264(13) -0.026(8) -0.012(8) 0.034(7) C11A 0.140(8) 0.155(9) 0.167(9) 0.048(7) 0.025(7) 0.064(7) C13A 0.108(9) 0.138(11) 0.579(31) 0.036(15) 0.072(12) 0.019(8) C14A 0.120(9) 0.091(7) 0.458(22) 0.028(10) 0.042(11) 0.000(6) B1A 0.083(5) 0.089(5) 0.049(4) -0.008(4) 0.011(4) 0.008(4) C15A 0.091(5) 0.151(7) 0.062(4) 0.009(4) 0.019(4) 0.007(5) C18A 0.180(12) 0.407(21) 0.152(10) 0.110(12) 0.093(9) 0.048(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1A N2A 1.634(5) . ? Mn1A C2A 1.929(6) . ? Mn1A C3A 2.129(5) . ? Mn1A C4A 2.137(6) . ? Mn1A C6A 2.143(5) . ? Mn1A C7A 2.155(5) . ? Mn1A C5A 2.173(6) . ? Mn1A P1A 2.213(2) . ? P1A O2A 1.594(3) . ? P1A O4A 1.600(3) . ? P1A O3A 1.609(3) . ? O1A N2A 1.169(5) . ? O2A C27A 1.429(6) . ? O3A C33A 1.403(5) . ? O4A C39A 1.403(6) . ? N1A C2A 1.142(6) . ? N1A B1A 1.608(8) . ? C3A C7A 1.406(8) . ? C3A C4A 1.421(8) . ? C4A C5A 1.363(8) . ? C5A C6A 1.386(8) . ? C6A C7A 1.388(7) . ? C7A C8A 1.506(8) . ? C21A C26A 1.373(8) . ? C21A C22A 1.385(8) . ? C21A B1A 1.619(9) . ? C22A C23A 1.377(9) . ? C23A C24A 1.359(10) . ? C24A C25A 1.354(11) . ? C25A C26A 1.404(10) . ? C27A C28A 1.333(8) . ? C27A C32A 1.376(8) . ? C28A C29A 1.396(9) . ? C29A C30A 1.380(11) . ? C30A C31A 1.354(10) . ? C31A C32A 1.367(9) . ? C33A C34A 1.365(7) . ? C33A C38A 1.371(6) . ? C34A C35A 1.381(7) . ? C35A C36A 1.366(7) . ? C36A C37A 1.359(7) . ? C37A C38A 1.378(7) . ? C39A C44A 1.366(7) . ? C39A C40A 1.370(7) . ? C40A C41A 1.383(8) . ? C41A C42A 1.367(8) . ? C42A C43A 1.355(8) . ? C43A C44A 1.379(8) . ? Mn1B N2B 1.624(6) . ? Mn1B C2B 1.933(6) . ? Mn1B C3B 2.151(7) . ? Mn1B C4B 2.158(9) . ? Mn1B C5B 2.166(8) . ? Mn1B C6B 2.172(7) . ? Mn1B C7B 2.173(7) . ? Mn1B P1B 2.203(2) . ? P1B O2B 1.587(4) . ? P1B O3B 1.598(4) . ? P1B O4B 1.603(4) . ? O1B N2B 1.127(6) . ? O2B C27B 1.402(6) . ? O3B C33B 1.403(6) . ? O4B C39B 1.401(6) . ? N1B C2B 1.147(6) . ? N1B B1B 1.591(7) . ? B1B C21B 1.613(7) . ? B1B C15B 1.621(7) . ? B1B C9B 1.627(8) . ? C3B C4B 1.358(11) . ? C3B C7B 1.401(10) . ? C4B C5B 1.237(11) . ? C5B C6B 1.477(11) . ? C6B C7B 1.434(10) . ? C7B C8B 1.413(10) . ? C9B C14B 1.392(7) . ? C9B C10B 1.395(7) . ? C10B C11B 1.378(8) . ? C11B C12B 1.348(8) . ? C12B C13B 1.369(8) . ? C13B C14B 1.387(8) . ? C15B C20B 1.377(7) . ? C15B C16B 1.400(7) . ? C16B C17B 1.379(7) . ? C17B C18B 1.355(8) . ? C18B C19B 1.365(9) . ? C19B C20B 1.390(8) . ? C21B C22B 1.379(6) . ? C21B C26B 1.395(7) . ? C22B C23B 1.376(7) . ? C23B C24B 1.355(7) . ? C24B C25B 1.360(8) . ? C25B C26B 1.390(7) . ? C27B C28B 1.358(8) . ? C27B C32B 1.365(7) . ? C28B C29B 1.395(9) . ? C29B C30B 1.353(10) . ? C30B C31B 1.356(9) . ? C31B C32B 1.366(8) . ? C33B C34B 1.371(7) . ? C33B C38B 1.372(7) . ? C34B C35B 1.363(8) . ? C35B C36B 1.337(8) . ? C36B C37B 1.368(8) . ? C37B C38B 1.370(7) . ? C39B C44B 1.335(9) . ? C39B C40B 1.340(9) . ? C40B C41B 1.404(12) . ? C41B C42B 1.299(14) . ? C42B C43B 1.339(13) . ? C43B C44B 1.412(11) . ? C9A C10A 1.314(9) . ? C9A C14A 1.325(10) . ? C9A B1A 1.628(9) . ? C10A C11A 1.386(10) . ? C12A C11A 1.292(11) . ? C12A C13A 1.346(14) . ? C13A C14A 1.404(14) . ? B1A C15A 1.600(8) . ? C16A C15A 1.300(13) . ? C16A C17A 1.449(14) . ? C17A C18A 1.438(13) . ? C19A C20A 1.360(13) . ? C19A C18A 1.516(12) . ? C20A C15A 1.452(10) . ? C15A C20C 1.37 . ? C15A C16C 1.55 . ? C16C C17C 1.39 . ? C17C C18A 1.55 . ? C17C C17C 1.72(2) 3 ? C18A C19C 1.07 . ? C19C C20C 1.46 . ? 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 N2A Mn1A C2A 98.2(2) . . ? N2A Mn1A C3A 117.4(2) . . ? C2A Mn1A C3A 90.7(2) . . ? N2A Mn1A C4A 155.4(2) . . ? C2A Mn1A C4A 90.1(2) . . ? C3A Mn1A C4A 38.9(2) . . ? N2A Mn1A C6A 103.7(2) . . ? C2A Mn1A C6A 151.5(2) . . ? C3A Mn1A C6A 63.2(2) . . ? C4A Mn1A C6A 62.7(2) . . ? N2A Mn1A C7A 92.3(2) . . ? C2A Mn1A C7A 124.5(2) . . ? C3A Mn1A C7A 38.3(2) . . ? C4A Mn1A C7A 64.2(2) . . ? C6A Mn1A C7A 37.7(2) . . ? N2A Mn1A C5A 139.5(3) . . ? C2A Mn1A C5A 122.1(3) . . ? C3A Mn1A C5A 63.1(2) . . ? C4A Mn1A C5A 36.9(2) . . ? C6A Mn1A C5A 37.4(2) . . ? C7A Mn1A C5A 63.2(2) . . ? N2A Mn1A P1A 94.40(15) . . ? C2A Mn1A P1A 89.2(2) . . ? C3A Mn1A P1A 147.9(2) . . ? C4A Mn1A P1A 108.9(2) . . ? C6A Mn1A P1A 106.8(2) . . ? C7A Mn1A P1A 144.2(2) . . ? C5A Mn1A P1A 90.0(2) . . ? O2A P1A O4A 100.3(2) . . ? O2A P1A O3A 105.4(2) . . ? O4A P1A O3A 98.2(2) . . ? O2A P1A Mn1A 110.09(14) . . ? O4A P1A Mn1A 121.28(14) . . ? O3A P1A Mn1A 119.01(14) . . ? C27A O2A P1A 124.0(3) . . ? C33A O3A P1A 124.8(3) . . ? C39A O4A P1A 123.4(3) . . ? C2A N1A B1A 177.8(5) . . ? O1A N2A Mn1A 174.8(5) . . ? N1A C2A Mn1A 175.6(5) . . ? C7A C3A C4A 107.6(5) . . ? C7A C3A Mn1A 71.9(3) . . ? C4A C3A Mn1A 70.9(3) . . ? C5A C4A C3A 108.0(6) . . ? C5A C4A Mn1A 73.0(4) . . ? C3A C4A Mn1A 70.2(3) . . ? C4A C5A C6A 108.3(6) . . ? C4A C5A Mn1A 70.2(4) . . ? C6A C5A Mn1A 70.1(3) . . ? C5A C6A C7A 109.7(6) . . ? C5A C6A Mn1A 72.4(3) . . ? C7A C6A Mn1A 71.6(3) . . ? C6A C7A C3A 106.4(5) . . ? C6A C7A C8A 126.5(6) . . ? C3A C7A C8A 127.1(6) . . ? C6A C7A Mn1A 70.7(3) . . ? C3A C7A Mn1A 69.8(3) . . ? C8A C7A Mn1A 125.4(4) . . ? C26A C21A C22A 114.9(6) . . ? C26A C21A B1A 124.7(6) . . ? C22A C21A B1A 120.3(6) . . ? C23A C22A C21A 123.0(7) . . ? C24A C23A C22A 119.3(8) . . ? C25A C24A C23A 121.3(9) . . ? C24A C25A C26A 117.7(8) . . ? C21A C26A C25A 123.7(7) . . ? C28A C27A C32A 122.4(6) . . ? C28A C27A O2A 117.4(6) . . ? C32A C27A O2A 120.1(6) . . ? C27A C28A C29A 118.8(7) . . ? C30A C29A C28A 119.7(8) . . ? C31A C30A C29A 119.4(8) . . ? C30A C31A C32A 121.5(8) . . ? C31A C32A C27A 118.2(7) . . ? C34A C33A C38A 122.0(5) . . ? C34A C33A O3A 116.9(5) . . ? C38A C33A O3A 121.1(5) . . ? C33A C34A C35A 118.1(5) . . ? C36A C35A C34A 120.5(5) . . ? C37A C36A C35A 120.5(6) . . ? C36A C37A C38A 120.1(5) . . ? C33A C38A C37A 118.8(5) . . ? C44A C39A C40A 121.6(5) . . ? C44A C39A O4A 120.4(5) . . ? C40A C39A O4A 117.9(5) . . ? C39A C40A C41A 118.2(5) . . ? C42A C41A C40A 121.2(6) . . ? C43A C42A C41A 119.0(6) . . ? C42A C43A C44A 121.5(6) . . ? C39A C44A C43A 118.5(5) . . ? N2B Mn1B C2B 100.1(2) . . ? N2B Mn1B C3B 109.6(4) . . ? C2B Mn1B C3B 147.3(4) . . ? N2B Mn1B C4B 146.0(4) . . ? C2B Mn1B C4B 113.6(4) . . ? C3B Mn1B C4B 36.7(3) . . ? N2B Mn1B C5B 151.9(4) . . ? C2B Mn1B C5B 88.6(3) . . ? C3B Mn1B C5B 58.7(3) . . ? C4B Mn1B C5B 33.2(3) . . ? N2B Mn1B C6B 112.4(4) . . ? C2B Mn1B C6B 94.2(3) . . ? C3B Mn1B C6B 62.2(3) . . ? C4B Mn1B C6B 62.6(3) . . ? C5B Mn1B C6B 39.8(3) . . ? N2B Mn1B C7B 91.4(3) . . ? C2B Mn1B C7B 131.0(3) . . ? C3B Mn1B C7B 37.8(3) . . ? C4B Mn1B C7B 63.6(3) . . ? C5B Mn1B C7B 63.5(3) . . ? C6B Mn1B C7B 38.5(3) . . ? N2B Mn1B P1B 96.3(2) . . ? C2B Mn1B P1B 86.3(2) . . ? C3B Mn1B P1B 103.4(3) . . ? C4B Mn1B P1B 90.3(3) . . ? C5B Mn1B P1B 111.0(3) . . ? C6B Mn1B P1B 150.7(3) . . ? C7B Mn1B P1B 139.8(3) . . ? O2B P1B O3B 98.6(2) . . ? O2B P1B O4B 105.5(2) . . ? O3B P1B O4B 97.9(2) . . ? O2B P1B Mn1B 112.1(2) . . ? O3B P1B Mn1B 119.6(2) . . ? O4B P1B Mn1B 120.1(2) . . ? C27B O2B P1B 123.0(3) . . ? C33B O3B P1B 124.4(3) . . ? C39B O4B P1B 124.8(4) . . ? C2B N1B B1B 177.9(5) . . ? N1B B1B C21B 107.0(4) . . ? N1B B1B C15B 106.2(4) . . ? C21B B1B C15B 111.5(4) . . ? N1B B1B C9B 107.3(4) . . ? C21B B1B C9B 110.7(4) . . ? C15B B1B C9B 113.7(4) . . ? O1B N2B Mn1B 174.0(6) . . ? N1B C2B Mn1B 177.9(5) . . ? C4B C3B C7B 111.5(9) . . ? C4B C3B Mn1B 71.9(5) . . ? C7B C3B Mn1B 71.9(4) . . ? C5B C4B C3B 109.2(10) . . ? C5B C4B Mn1B 73.7(6) . . ? C3B C4B Mn1B 71.4(5) . . ? C4B C5B C6B 111.8(9) . . ? C4B C5B Mn1B 73.0(6) . . ? C6B C5B Mn1B 70.3(4) . . ? C7B C6B C5B 103.4(7) . . ? C7B C6B Mn1B 70.8(4) . . ? C5B C6B Mn1B 69.9(4) . . ? C3B C7B C8B 127.6(11) . . ? C3B C7B C6B 104.0(7) . . ? C8B C7B C6B 128.3(11) . . ? C3B C7B Mn1B 70.3(4) . . ? C8B C7B Mn1B 125.9(6) . . ? C6B C7B Mn1B 70.7(4) . . ? C14B C9B C10B 115.0(5) . . ? C14B C9B B1B 121.1(5) . . ? C10B C9B B1B 123.6(5) . . ? C11B C10B C9B 122.9(6) . . ? C12B C11B C10B 120.3(6) . . ? C11B C12B C13B 119.4(6) . . ? C12B C13B C14B 120.5(6) . . ? C13B C14B C9B 121.9(6) . . ? C20B C15B C16B 114.8(5) . . ? C20B C15B B1B 122.3(5) . . ? C16B C15B B1B 122.9(5) . . ? C17B C16B C15B 122.6(6) . . ? C18B C17B C16B 120.5(6) . . ? C17B C18B C19B 119.1(6) . . ? C18B C19B C20B 120.2(6) . . ? C15B C20B C19B 122.7(6) . . ? C22B C21B C26B 115.4(5) . . ? C22B C21B B1B 119.8(5) . . ? C26B C21B B1B 124.7(5) . . ? C23B C22B C21B 122.7(5) . . ? C24B C23B C22B 119.8(5) . . ? C23B C24B C25B 120.7(5) . . ? C24B C25B C26B 118.9(6) . . ? C25B C26B C21B 122.4(5) . . ? C28B C27B C32B 120.7(6) . . ? C28B C27B O2B 119.9(6) . . ? C32B C27B O2B 119.4(5) . . ? C27B C28B C29B 118.5(7) . . ? C30B C29B C28B 121.0(7) . . ? C29B C30B C31B 119.0(7) . . ? C30B C31B C32B 121.3(7) . . ? C27B C32B C31B 119.4(6) . . ? C34B C33B C38B 120.8(5) . . ? C34B C33B O3B 120.5(5) . . ? C38B C33B O3B 118.6(5) . . ? C35B C34B C33B 118.6(6) . . ? C36B C35B C34B 121.1(6) . . ? C35B C36B C37B 121.0(6) . . ? C36B C37B C38B 119.2(6) . . ? C37B C38B C33B 119.3(6) . . ? C44B C39B C40B 122.5(7) . . ? C44B C39B O4B 120.4(6) . . ? C40B C39B O4B 117.1(7) . . ? C39B C40B C41B 120.3(9) . . ? C42B C41B C40B 115.3(11) . . ? C41B C42B C43B 127.4(12) . . ? C42B C43B C44B 116.4(10) . . ? C39B C44B C43B 118.1(9) . . ? C10A C9A C14A 111.8(8) . . ? C10A C9A B1A 126.7(6) . . ? C14A C9A B1A 121.0(8) . . ? C9A C10A C11A 126.8(8) . . ? C11A C12A C13A 116.0(10) . . ? C12A C11A C10A 120.2(10) . . ? C12A C13A C14A 121.1(11) . . ? C9A C14A C13A 123.1(10) . . ? C15A B1A N1A 106.9(5) . . ? C15A B1A C21A 109.4(5) . . ? N1A B1A C21A 106.8(5) . . ? C15A B1A C9A 114.5(5) . . ? N1A B1A C9A 104.0(5) . . ? C21A B1A C9A 114.5(5) . . ? C15A C16A C17A 123.2(12) . . ? C18A C17A C16A 116.8(11) . . ? C20A C19A C18A 120.8(10) . . ? C19A C20A C15A 118.7(10) . . ? C16A C15A C20A 113.7(8) . . ? C20C C15A C16C 99.5 . . ? C16A C15A B1A 122.4(8) . . ? C20C C15A B1A 133.6(5) . . ? C20A C15A B1A 117.0(6) . . ? C16C C15A B1A 120.7(5) . . ? C16C C17C C18A 111.6 . . ? C16C C17C C17C 81.7(9) . 3 ? C18A C17C C17C 142.3(14) . 3 ? C17A C18A C19A 102.4(9) . . ? C19C C18A C17C 113.8 . . ? C18A C19C C20C 118.5 . . ? _refine_diff_density_max 0.427 _refine_diff_density_min -0.313 _refine_diff_density_rms 0.050