# Supplementary Material (ESI) for Perkin Transactions # This journal is © The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 188 _publ_requested_journal 'Perkin Transactions 2' loop_ _publ_author_name 'Norrild, Jens' 'Sotofte, Inger' _publ_contact_author_name 'Dr Jens Norrild' _publ_contact_author_address ; Dr Jens Norrild Torsana Diabetes Diagnostics Dr. Neergaards Vej 3 DK-2970 Hoersholm DENMARK ; _publ_contact_author_email 'JCN@TORSANADD.COM' _publ_section_title ; Design, synthesis and structure of new potential electrochemically active boronic acid-based glucose sensors ; data_B107457A-13 _database_code_CSD 169152 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C57 H60 B3 Fe3 N3 O3' _chemical_formula_weight 1035.06 _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' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.6303(11) _cell_length_b 15.1238(15) _cell_length_c 15.700(2) _cell_angle_alpha 81.784(2) _cell_angle_beta 72.121(2) _cell_angle_gamma 81.651(2) _cell_volume 2363.7(4) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour yellow-brown _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.454 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1080 _exptl_absorpt_coefficient_mu 0.959 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.8014 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(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 16807 _diffrn_reflns_av_R_equivalents 0.0294 _diffrn_reflns_av_sigmaI/netI 0.0778 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.37 _diffrn_reflns_theta_max 29.81 _reflns_number_total 11761 _reflns_number_observed 7920 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'SMART (Siemens, 1995)' _computing_cell_refinement 'SAINT (Siemens, 1995)' _computing_data_reduction 'SAINT (Siemens, 1995)' _computing_structure_solution 'Siemens SHELXTL PC version 5.3 (Sheldrick, 1994)' _computing_structure_refinement 'Siemens SHELXTL PC version 5.3 (Sheldrick, 1994)' _computing_molecular_graphics 'SHELXTL' _computing_publication_material 'SHELXTL' _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^)+(0.0471P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11761 _refine_ls_number_parameters 622 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0882 _refine_ls_R_factor_obs 0.0479 _refine_ls_wR_factor_all 0.1116 _refine_ls_wR_factor_obs 0.0983 _refine_ls_goodness_of_fit_all 1.021 _refine_ls_goodness_of_fit_obs 1.110 _refine_ls_restrained_S_all 1.021 _refine_ls_restrained_S_obs 1.110 _refine_ls_shift/esd_max -0.542 _refine_ls_shift/esd_mean 0.024 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 Fe1 Fe -0.05498(4) 0.05767(3) 0.33549(3) 0.01784(10) Uani 1 d . . C1 C -0.0298(3) 0.1885(2) 0.2850(2) 0.0174(6) Uani 1 d . . C2 C 0.0411(3) 0.1594(2) 0.3489(2) 0.0229(6) Uani 1 d . . H2 H 0.0287(3) 0.1854(2) 0.4029(2) 0.027 Uiso 1 calc R . C3 C 0.1336(3) 0.0849(2) 0.3186(2) 0.0296(7) Uani 1 d . . H3 H 0.1939(3) 0.0526(2) 0.3487(2) 0.036 Uiso 1 calc R . C4 C 0.1207(3) 0.0670(2) 0.2361(2) 0.0296(7) Uani 1 d . . H4 H 0.1704(3) 0.0205(2) 0.2010(2) 0.036 Uiso 1 calc R . C5 C 0.0196(3) 0.1312(2) 0.2151(2) 0.0229(6) Uani 1 d . . H5 H -0.0097(3) 0.1351(2) 0.1632(2) 0.027 Uiso 1 calc R . C6 C -0.0884(3) -0.0487(2) 0.4317(2) 0.0229(6) Uani 1 d . . H6 H -0.0280(3) -0.0771(2) 0.4635(2) 0.028 Uiso 1 calc R . C7 C -0.0971(3) -0.0718(2) 0.3498(2) 0.0260(7) Uani 1 d . . H7 H -0.0441(3) -0.1190(2) 0.3170(2) 0.031 Uiso 1 calc R . C8 C -0.1982(3) -0.0125(2) 0.3256(2) 0.0298(7) Uani 1 d . . H8 H -0.2249(3) -0.0125(2) 0.2731(2) 0.036 Uiso 1 calc R . C9 C -0.2534(3) 0.0468(2) 0.3924(2) 0.0286(7) Uani 1 d . . H9 H -0.3237(3) 0.0935(2) 0.3932(2) 0.034 Uiso 1 calc R . C10 C -0.1851(3) 0.0240(2) 0.4576(2) 0.0234(6) Uani 1 d . . H10 H -0.2016(3) 0.0530(2) 0.5105(2) 0.028 Uiso 1 calc R . C11 C -0.1286(2) 0.2705(2) 0.2839(2) 0.0166(5) Uani 1 d . . H111 H -0.1686(2) 0.2697(2) 0.2348(2) 0.020 Uiso 1 calc R . H112 H -0.2009(2) 0.2680(2) 0.3414(2) 0.020 Uiso 1 calc R . N1 N -0.0688(2) 0.35600(14) 0.27094(14) 0.0155(5) Uani 1 d . . C12 C 0.0579(2) 0.3553(2) 0.1974(2) 0.0200(6) Uani 1 d . . H121 H 0.1260(2) 0.3133(2) 0.2163(2) 0.024 Uiso 1 calc R . H122 H 0.0866(2) 0.4158(2) 0.1833(2) 0.024 Uiso 1 calc R . H123 H 0.0450(2) 0.3363(2) 0.1438(2) 0.024 Uiso 1 calc R . C13 C -0.0453(3) 0.3768(2) 0.3544(2) 0.0187(6) Uani 1 d . . H131 H 0.0408(3) 0.3459(2) 0.3604(2) 0.022 Uiso 1 calc R . H132 H -0.1172(3) 0.3577(2) 0.4082(2) 0.022 Uiso 1 calc R . C14 C -0.0440(2) 0.4773(2) 0.3435(2) 0.0163(6) Uani 1 d . . C15 C 0.0213(3) 0.5224(2) 0.3854(2) 0.0210(6) Uani 1 d . . H15 H 0.0683(3) 0.4902(2) 0.4249(2) 0.025 Uiso 1 calc R . C16 C 0.0170(3) 0.6151(2) 0.3687(2) 0.0246(7) Uani 1 d . . H16 H 0.0604(3) 0.6470(2) 0.3973(2) 0.029 Uiso 1 calc R . C17 C -0.0504(3) 0.6610(2) 0.3105(2) 0.0230(6) Uani 1 d . . H17 H -0.0528(3) 0.7245(2) 0.2987(2) 0.028 Uiso 1 calc R . C18 C -0.1151(3) 0.6141(2) 0.2691(2) 0.0201(6) Uani 1 d . . H18 H -0.1609(3) 0.6463(2) 0.2290(2) 0.024 Uiso 1 calc R . C19 C -0.1138(2) 0.5210(2) 0.2852(2) 0.0150(5) Uani 1 d . . B1 B -0.1801(3) 0.4533(2) 0.2453(2) 0.0156(6) Uani 1 d . . O1 O -0.3076(2) 0.43251(11) 0.30116(11) 0.0148(4) Uani 1 d . . Fe2 Fe -0.55971(4) 0.80054(3) 0.35704(3) 0.02037(10) Uani 1 d . . C1A C -0.5877(2) 0.6703(2) 0.3571(2) 0.0161(5) Uani 1 d . . C2A C -0.6717(3) 0.7290(2) 0.3148(2) 0.0238(6) Uani 1 d . . H2A H -0.6728(3) 0.7294(2) 0.2544(2) 0.029 Uiso 1 calc R . C3A C -0.7540(3) 0.7871(2) 0.3773(2) 0.0272(7) Uani 1 d . . H3A H -0.8198(3) 0.8333(2) 0.3665(2) 0.033 Uiso 1 calc R . C4A C -0.7212(3) 0.7646(2) 0.4585(2) 0.0287(7) Uani 1 d . . H4A H -0.7607(3) 0.7931(2) 0.5120(2) 0.034 Uiso 1 calc R . C5A C -0.6191(3) 0.6923(2) 0.4468(2) 0.0239(6) Uani 1 d . . H5A H -0.5786(3) 0.6634(2) 0.4911(2) 0.029 Uiso 1 calc R . C6A C -0.3732(3) 0.8186(3) 0.3537(3) 0.0529(11) Uani 1 d . . H6A H -0.3152(3) 0.7760(3) 0.3781(3) 0.063 Uiso 1 calc R . C7A C -0.3804(4) 0.8248(2) 0.2691(3) 0.0485(11) Uani 1 d . . H7A H -0.3285(4) 0.7880(2) 0.2238(3) 0.058 Uiso 1 calc R . C8A C -0.4781(5) 0.8953(4) 0.2595(4) 0.087(2) Uani 1 d . . H8A H -0.5062(5) 0.9157(4) 0.2074(4) 0.104 Uiso 1 calc R . C9A C -0.5261(4) 0.9294(3) 0.3449(5) 0.092(2) Uani 1 d . . H9A H -0.5934(4) 0.9779(3) 0.3609(5) 0.110 Uiso 1 calc R . C10A C -0.4602(5) 0.8813(4) 0.3980(4) 0.087(2) Uani 1 d . . H10A H -0.4729(5) 0.8903(4) 0.4589(4) 0.105 Uiso 1 calc R . C11A C -0.4856(2) 0.5972(2) 0.3152(2) 0.0176(6) Uani 1 d . . H11A H -0.4381(2) 0.6200(2) 0.2529(2) 0.021 Uiso 1 calc R . H12A H -0.4196(2) 0.5826(2) 0.3493(2) 0.021 Uiso 1 calc R . N2 N -0.5415(2) 0.51365(14) 0.31255(14) 0.0145(4) Uani 1 d . . C12A C -0.6339(2) 0.5309(2) 0.2569(2) 0.0192(6) Uani 1 d . . H21A H -0.5867(2) 0.5547(2) 0.1958(2) 0.023 Uiso 1 calc R . H22A H -0.7081(2) 0.5748(2) 0.2833(2) 0.023 Uiso 1 calc R . H23A H -0.6681(2) 0.4747(2) 0.2549(2) 0.023 Uiso 1 calc R . C13A C -0.6083(3) 0.4711(2) 0.4029(2) 0.0179(6) Uani 1 d . . H31A H -0.7007(3) 0.4995(2) 0.4253(2) 0.021 Uiso 1 calc R . H32A H -0.5597(3) 0.4767(2) 0.4462(2) 0.021 Uiso 1 calc R . C14A C -0.6070(2) 0.3739(2) 0.3909(2) 0.0170(5) Uani 1 d . . C15A C -0.6981(3) 0.3172(2) 0.4434(2) 0.0245(6) Uani 1 d . . H15A H -0.7678(3) 0.3380(2) 0.4931(2) 0.029 Uiso 1 calc R . C16A C -0.6871(3) 0.2295(2) 0.4231(2) 0.0299(7) Uani 1 d . . H16A H -0.7487(3) 0.1896(2) 0.4592(2) 0.036 Uiso 1 calc R . C17A C -0.5856(3) 0.2005(2) 0.3499(2) 0.0305(7) Uani 1 d . . H17A H -0.5781(3) 0.1407(2) 0.3355(2) 0.037 Uiso 1 calc R . C18A C -0.4950(3) 0.2585(2) 0.2977(2) 0.0228(6) Uani 1 d . . H18A H -0.4255(3) 0.2377(2) 0.2479(2) 0.027 Uiso 1 calc R . C19A C -0.5043(2) 0.3465(2) 0.3170(2) 0.0172(6) Uani 1 d . . B2 B -0.4118(3) 0.4245(2) 0.2650(2) 0.0154(6) Uani 1 d . . O2 O -0.3859(2) 0.43938(11) 0.17106(11) 0.0156(4) Uani 1 d . . Fe3 Fe -0.22155(4) 0.11916(3) -0.01252(3) 0.01884(10) Uani 1 d . . C1B C -0.2001(3) 0.2531(2) -0.0242(2) 0.0176(6) Uani 1 d . . C2B C -0.0742(3) 0.2024(2) -0.0530(2) 0.0239(6) Uani 1 d . . H2B H -0.0025(3) 0.2007(2) -0.0284(2) 0.029 Uiso 1 calc R . C3B C -0.0733(3) 0.1550(2) -0.1245(2) 0.0304(7) Uani 1 d . . H3B H -0.0012(3) 0.1158(2) -0.1560(2) 0.036 Uiso 1 calc R . C4B C -0.1971(3) 0.1758(2) -0.1410(2) 0.0323(8) Uani 1 d . . H4B H -0.2232(3) 0.1533(2) -0.1857(2) 0.039 Uiso 1 calc R . C5B C -0.2771(3) 0.2366(2) -0.0790(2) 0.0253(6) Uani 1 d . . H5B H -0.3658(3) 0.2615(2) -0.0751(2) 0.030 Uiso 1 calc R . C6B C -0.3244(3) 0.0117(2) 0.0041(2) 0.0365(8) Uani 1 d . . H6B H -0.3594(3) -0.0057(2) -0.0391(2) 0.044 Uiso 1 calc R . C7B C -0.3902(3) 0.0710(2) 0.0687(3) 0.0419(9) Uani 1 d . . H7B H -0.4776(3) 0.1007(2) 0.0770(3) 0.050 Uiso 1 calc R . C8B C -0.3045(3) 0.0788(2) 0.1191(2) 0.0368(8) Uani 1 d . . H8B H -0.3237(3) 0.1147(2) 0.1674(2) 0.044 Uiso 1 calc R . C9B C -0.1851(3) 0.0241(2) 0.0856(2) 0.0296(7) Uani 1 d . . H9B H -0.1094(3) 0.0164(2) 0.1070(2) 0.035 Uiso 1 calc R . C10B C -0.1990(3) -0.0172(2) 0.0140(2) 0.0309(7) Uani 1 d . . H10B H -0.1337(3) -0.0578(2) -0.0212(2) 0.037 Uiso 1 calc R . C11B C -0.2437(3) 0.3127(2) 0.0506(2) 0.0170(6) Uani 1 d . . H11B H -0.3397(3) 0.3094(2) 0.0809(2) 0.020 Uiso 1 calc R . H12B H -0.1955(3) 0.2893(2) 0.0954(2) 0.020 Uiso 1 calc R . C12B C -0.0800(2) 0.4164(2) -0.0305(2) 0.0166(5) Uani 1 d . . H21B H -0.0664(2) 0.4801(2) -0.0471(2) 0.020 Uiso 1 calc R . H22B H -0.0574(2) 0.3859(2) -0.0852(2) 0.020 Uiso 1 calc R . H23B H -0.0228(2) 0.3886(2) 0.0067(2) 0.020 Uiso 1 calc R . N3 N -0.2211(2) 0.40837(14) 0.02093(14) 0.0137(4) Uani 1 d . . C13B C -0.3083(2) 0.4530(2) -0.0342(2) 0.0164(5) Uani 1 d . . H31B H -0.3959(2) 0.4292(2) -0.0130(2) 0.020 Uiso 1 calc R . H32B H -0.2671(2) 0.4432(2) -0.0983(2) 0.020 Uiso 1 calc R . C14B C -0.3235(2) 0.5517(2) -0.0223(2) 0.0158(5) Uani 1 d . . C15B C -0.3627(2) 0.6214(2) -0.0801(2) 0.0199(6) Uani 1 d . . H15B H -0.3867(2) 0.6090(2) -0.1303(2) 0.024 Uiso 1 calc R . C16B C -0.3661(3) 0.7089(2) -0.0630(2) 0.0238(6) Uani 1 d . . H16B H -0.3918(3) 0.7574(2) -0.1020(2) 0.029 Uiso 1 calc R . C17B C -0.3321(3) 0.7260(2) 0.0109(2) 0.0241(6) Uani 1 d . . H17B H -0.3329(3) 0.7863(2) 0.0218(2) 0.029 Uiso 1 calc R . C18B C -0.2968(3) 0.6557(2) 0.0691(2) 0.0202(6) Uani 1 d . . H18B H -0.2746(3) 0.6685(2) 0.1199(2) 0.024 Uiso 1 calc R . C19B C -0.2934(2) 0.5666(2) 0.0544(2) 0.0163(5) Uani 1 d . . B3 B -0.2664(3) 0.4725(2) 0.1141(2) 0.0154(6) Uani 1 d . . O3 O -0.1589(2) 0.46293(11) 0.15121(11) 0.0147(4) Uani 1 d . . 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 Fe1 0.0196(2) 0.0134(2) 0.0203(2) -0.0009(2) -0.0055(2) -0.0027(2) C1 0.0183(13) 0.0138(13) 0.0212(14) 0.0011(11) -0.0068(11) -0.0057(11) C2 0.0240(14) 0.0174(14) 0.030(2) 0.0037(12) -0.0121(12) -0.0068(12) C3 0.0182(14) 0.023(2) 0.047(2) 0.0086(14) -0.0113(14) -0.0060(12) C4 0.025(2) 0.0180(15) 0.036(2) -0.0002(13) 0.0035(13) 0.0010(12) C5 0.0273(15) 0.0179(14) 0.0192(14) -0.0002(11) -0.0002(12) -0.0051(12) C6 0.0280(15) 0.0156(14) 0.024(2) 0.0017(12) -0.0078(12) -0.0034(12) C7 0.036(2) 0.0151(14) 0.024(2) -0.0050(12) 0.0002(13) -0.0099(13) C8 0.039(2) 0.033(2) 0.024(2) 0.0051(13) -0.0148(14) -0.0197(15) C9 0.0173(14) 0.024(2) 0.041(2) 0.0050(14) -0.0058(13) -0.0052(12) C10 0.0278(15) 0.0184(14) 0.0213(15) -0.0033(12) -0.0009(12) -0.0061(12) C11 0.0161(13) 0.0168(13) 0.0177(14) -0.0013(11) -0.0056(11) -0.0033(11) N1 0.0151(10) 0.0146(11) 0.0157(11) 0.0000(9) -0.0031(9) -0.0026(9) C12 0.0147(13) 0.0185(14) 0.0221(15) 0.0016(11) -0.0012(11) -0.0001(11) C13 0.0202(13) 0.0197(14) 0.0176(14) 0.0002(11) -0.0070(11) -0.0056(11) C14 0.0132(12) 0.0176(14) 0.0160(13) -0.0041(11) 0.0006(10) -0.0031(10) C15 0.0189(13) 0.024(2) 0.0214(15) -0.0073(12) -0.0071(11) -0.0003(12) C16 0.0208(14) 0.028(2) 0.026(2) -0.0132(13) -0.0028(12) -0.0069(12) C17 0.0223(14) 0.0141(14) 0.030(2) -0.0078(12) 0.0000(12) -0.0045(12) C18 0.0198(13) 0.0166(14) 0.0228(15) -0.0033(11) -0.0044(11) -0.0007(11) C19 0.0116(12) 0.0141(13) 0.0164(13) -0.0045(10) 0.0011(10) -0.0004(10) B1 0.0165(14) 0.0101(14) 0.019(2) 0.0009(12) -0.0049(12) -0.0006(12) O1 0.0136(8) 0.0159(9) 0.0144(9) -0.0022(7) -0.0029(7) -0.0023(7) Fe2 0.0205(2) 0.0132(2) 0.0243(2) -0.0025(2) -0.0016(2) -0.0023(2) C1A 0.0180(13) 0.0130(13) 0.0174(14) 0.0003(10) -0.0054(11) -0.0038(11) C2A 0.0267(15) 0.0190(15) 0.028(2) -0.0036(12) -0.0134(13) 0.0016(12) C3A 0.0185(14) 0.0173(15) 0.045(2) -0.0076(13) -0.0077(13) 0.0012(12) C4A 0.034(2) 0.0159(15) 0.028(2) -0.0059(12) 0.0061(14) -0.0068(13) C5A 0.034(2) 0.0150(14) 0.0199(15) 0.0008(11) -0.0032(12) -0.0072(12) C6A 0.031(2) 0.061(3) 0.066(3) 0.006(2) -0.010(2) -0.022(2) C7A 0.043(2) 0.037(2) 0.051(2) -0.016(2) 0.020(2) -0.022(2) C8A 0.079(4) 0.102(4) 0.085(4) 0.079(3) -0.045(3) -0.068(3) C9A 0.026(2) 0.012(2) 0.202(7) -0.007(3) 0.017(3) -0.003(2) C10A 0.064(3) 0.100(4) 0.095(4) -0.072(4) 0.032(3) -0.060(3) C11A 0.0170(13) 0.0153(13) 0.0214(14) -0.0023(11) -0.0065(11) -0.0021(11) N2 0.0133(10) 0.0148(11) 0.0149(11) -0.0011(9) -0.0031(9) -0.0027(9) C12A 0.0162(13) 0.0195(14) 0.0220(15) -0.0046(11) -0.0062(11) 0.0013(11) C13A 0.0184(13) 0.0193(14) 0.0144(13) -0.0024(11) -0.0022(11) -0.0022(11) C14A 0.0179(13) 0.0168(13) 0.0179(14) -0.0001(11) -0.0069(11) -0.0050(11) C15A 0.0191(14) 0.031(2) 0.0204(15) 0.0002(12) -0.0013(12) -0.0073(12) C16A 0.027(2) 0.029(2) 0.033(2) 0.0096(14) -0.0066(14) -0.0163(14) C17A 0.035(2) 0.018(2) 0.041(2) -0.0039(14) -0.0116(15) -0.0077(13) C18A 0.0226(14) 0.0178(14) 0.026(2) -0.0036(12) -0.0040(12) -0.0023(12) C19A 0.0154(13) 0.0174(14) 0.0187(14) -0.0012(11) -0.0053(11) -0.0012(11) B2 0.0145(14) 0.0124(14) 0.017(2) -0.0043(12) -0.0008(12) -0.0005(12) O2 0.0140(8) 0.0165(9) 0.0166(9) -0.0031(8) -0.0030(7) -0.0045(7) Fe3 0.0247(2) 0.0130(2) 0.0190(2) -0.0029(2) -0.0078(2) 0.0020(2) C1B 0.0199(13) 0.0135(13) 0.0177(14) -0.0020(11) -0.0044(11) 0.0012(11) C2B 0.0214(14) 0.0193(15) 0.025(2) 0.0024(12) -0.0023(12) 0.0024(12) C3B 0.042(2) 0.0156(15) 0.022(2) -0.0006(12) 0.0027(14) 0.0086(13) C4B 0.060(2) 0.019(2) 0.0179(15) -0.0028(12) -0.0162(15) 0.0088(15) C5B 0.039(2) 0.0137(14) 0.027(2) -0.0014(12) -0.0176(14) 0.0038(13) C6B 0.046(2) 0.024(2) 0.049(2) 0.000(2) -0.026(2) -0.011(2) C7B 0.027(2) 0.021(2) 0.065(3) 0.005(2) -0.001(2) 0.0013(14) C8B 0.063(2) 0.017(2) 0.021(2) -0.0018(13) 0.005(2) -0.010(2) C9B 0.040(2) 0.024(2) 0.029(2) 0.0108(13) -0.0197(14) -0.0080(14) C10B 0.040(2) 0.0128(14) 0.032(2) -0.0014(12) -0.0031(14) 0.0026(13) C11B 0.0201(13) 0.0156(13) 0.0151(13) -0.0008(11) -0.0040(11) -0.0041(11) C12B 0.0140(12) 0.0192(14) 0.0160(13) -0.0025(11) -0.0018(10) -0.0047(11) N3 0.0106(10) 0.0137(11) 0.0163(11) -0.0022(9) -0.0023(9) -0.0031(9) C13B 0.0161(13) 0.0191(14) 0.0148(13) -0.0002(11) -0.0068(11) -0.0016(11) C14B 0.0122(12) 0.0176(13) 0.0172(13) -0.0032(11) -0.0029(10) -0.0015(10) C15B 0.0163(13) 0.0235(15) 0.0179(14) -0.0001(11) -0.0053(11) 0.0030(11) C16B 0.0235(14) 0.0178(14) 0.025(2) 0.0010(12) -0.0044(12) 0.0050(12) C17B 0.0275(15) 0.0165(14) 0.025(2) -0.0044(12) -0.0025(13) -0.0007(12) C18B 0.0209(14) 0.0201(14) 0.0212(15) -0.0038(11) -0.0064(12) -0.0047(12) C19B 0.0120(12) 0.0166(13) 0.0169(13) -0.0015(11) 0.0011(10) -0.0029(10) B3 0.0178(14) 0.0137(15) 0.0140(15) -0.0059(12) -0.0019(12) -0.0012(12) O3 0.0139(8) 0.0159(9) 0.0146(9) -0.0003(7) -0.0048(7) -0.0030(7) _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 Fe1 C8 2.033(3) . ? Fe1 C2 2.033(3) . ? Fe1 C6 2.034(3) . ? Fe1 C3 2.035(3) . ? Fe1 C10 2.036(3) . ? Fe1 C7 2.038(3) . ? Fe1 C4 2.041(3) . ? Fe1 C5 2.043(3) . ? Fe1 C9 2.043(3) . ? Fe1 C1 2.047(3) . ? C1 C2 1.417(4) . ? C1 C5 1.420(4) . ? C1 C11 1.507(4) . ? C2 C3 1.416(4) . ? C3 C4 1.411(4) . ? C4 C5 1.425(4) . ? C6 C10 1.405(4) . ? C6 C7 1.412(4) . ? C7 C8 1.406(4) . ? C8 C9 1.409(4) . ? C9 C10 1.406(4) . ? C11 N1 1.483(3) . ? N1 C12 1.481(3) . ? N1 C13 1.490(3) . ? N1 B1 1.829(4) . ? C13 C14 1.507(3) . ? C14 C15 1.387(3) . ? C14 C19 1.389(4) . ? C15 C16 1.385(4) . ? C16 C17 1.381(4) . ? C17 C18 1.395(4) . ? C18 C19 1.392(4) . ? C19 B1 1.614(4) . ? B1 O3 1.413(3) . ? B1 O1 1.421(3) . ? O1 B2 1.417(3) . ? Fe2 C9A 2.004(4) . ? Fe2 C10A 2.012(4) . ? Fe2 C8A 2.017(4) . ? Fe2 C2A 2.023(3) . ? Fe2 C6A 2.024(3) . ? Fe2 C3A 2.026(3) . ? Fe2 C7A 2.029(3) . ? Fe2 C4A 2.030(3) . ? Fe2 C1A 2.034(2) . ? Fe2 C5A 2.039(3) . ? C1A C2A 1.412(4) . ? C1A C5A 1.420(4) . ? C1A C11A 1.502(3) . ? C2A C3A 1.414(4) . ? C3A C4A 1.405(4) . ? C4A C5A 1.414(4) . ? C6A C10A 1.334(6) . ? C6A C7A 1.343(5) . ? C7A C8A 1.402(6) . ? C8A C9A 1.424(7) . ? C9A C10A 1.324(8) . ? C11A N2 1.484(3) . ? N2 C12A 1.477(3) . ? N2 C13A 1.478(3) . ? N2 B2 1.842(3) . ? C13A C14A 1.506(3) . ? C14A C15A 1.379(3) . ? C14A C19A 1.392(3) . ? C15A C16A 1.388(4) . ? C16A C17A 1.387(4) . ? C17A C18A 1.386(4) . ? C18A C19A 1.391(4) . ? C19A B2 1.610(4) . ? B2 O2 1.406(3) . ? O2 B3 1.423(3) . ? Fe3 C7B 2.020(3) . ? Fe3 C8B 2.024(3) . ? Fe3 C4B 2.029(3) . ? Fe3 C6B 2.031(3) . ? Fe3 C5B 2.034(3) . ? Fe3 C3B 2.036(3) . ? Fe3 C10B 2.039(3) . ? Fe3 C9B 2.040(3) . ? Fe3 C2B 2.044(3) . ? Fe3 C1B 2.047(3) . ? C1B C2B 1.419(4) . ? C1B C5B 1.425(4) . ? C1B C11B 1.500(3) . ? C2B C3B 1.413(4) . ? C3B C4B 1.401(4) . ? C4B C5B 1.426(4) . ? C6B C10B 1.389(4) . ? C6B C7B 1.403(5) . ? C7B C8B 1.403(5) . ? C8B C9B 1.407(4) . ? C9B C10B 1.416(4) . ? C11B N3 1.486(3) . ? C12B N3 1.483(3) . ? N3 C13B 1.487(3) . ? N3 B3 1.775(3) . ? C13B C14B 1.509(3) . ? C14B C19B 1.393(4) . ? C14B C15B 1.393(4) . ? C15B C16B 1.381(4) . ? C16B C17B 1.383(4) . ? C17B C18B 1.388(4) . ? C18B C19B 1.392(4) . ? C19B B3 1.629(4) . ? B3 O3 1.415(3) . ? 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 C8 Fe1 C2 162.05(12) . . ? C8 Fe1 C6 68.10(12) . . ? C2 Fe1 C6 120.56(12) . . ? C8 Fe1 C3 156.37(13) . . ? C2 Fe1 C3 40.74(11) . . ? C6 Fe1 C3 106.21(12) . . ? C8 Fe1 C10 67.79(12) . . ? C2 Fe1 C10 107.69(11) . . ? C6 Fe1 C10 40.39(11) . . ? C3 Fe1 C10 123.65(13) . . ? C8 Fe1 C7 40.42(12) . . ? C2 Fe1 C7 155.83(12) . . ? C6 Fe1 C7 40.59(11) . . ? C3 Fe1 C7 120.39(12) . . ? C10 Fe1 C7 67.90(11) . . ? C8 Fe1 C4 121.97(13) . . ? C2 Fe1 C4 68.41(12) . . ? C6 Fe1 C4 123.06(12) . . ? C3 Fe1 C4 40.50(12) . . ? C10 Fe1 C4 159.72(12) . . ? C7 Fe1 C4 107.03(11) . . ? C8 Fe1 C5 109.06(12) . . ? C2 Fe1 C5 68.21(11) . . ? C6 Fe1 C5 160.63(11) . . ? C3 Fe1 C5 68.29(12) . . ? C10 Fe1 C5 158.02(11) . . ? C7 Fe1 C5 124.82(11) . . ? C4 Fe1 C5 40.85(11) . . ? C8 Fe1 C9 40.45(12) . . ? C2 Fe1 C9 124.95(12) . . ? C6 Fe1 C9 68.12(12) . . ? C3 Fe1 C9 160.77(13) . . ? C10 Fe1 C9 40.32(12) . . ? C7 Fe1 C9 68.08(12) . . ? C4 Fe1 C9 157.99(13) . . ? C5 Fe1 C9 123.05(12) . . ? C8 Fe1 C1 125.75(12) . . ? C2 Fe1 C1 40.65(10) . . ? C6 Fe1 C1 156.54(11) . . ? C3 Fe1 C1 68.56(11) . . ? C10 Fe1 C1 122.19(11) . . ? C7 Fe1 C1 161.89(12) . . ? C4 Fe1 C1 68.70(11) . . ? C5 Fe1 C1 40.63(10) . . ? C9 Fe1 C1 108.89(11) . . ? C2 C1 C5 107.3(2) . . ? C2 C1 C11 127.6(2) . . ? C5 C1 C11 124.8(2) . . ? C2 C1 Fe1 69.2(2) . . ? C5 C1 Fe1 69.55(15) . . ? C11 C1 Fe1 131.5(2) . . ? C3 C2 C1 108.5(3) . . ? C3 C2 Fe1 69.7(2) . . ? C1 C2 Fe1 70.19(15) . . ? C4 C3 C2 108.3(3) . . ? C4 C3 Fe1 70.0(2) . . ? C2 C3 Fe1 69.6(2) . . ? C3 C4 C5 107.6(3) . . ? C3 C4 Fe1 69.5(2) . . ? C5 C4 Fe1 69.7(2) . . ? C1 C5 C4 108.3(3) . . ? C1 C5 Fe1 69.8(2) . . ? C4 C5 Fe1 69.5(2) . . ? C10 C6 C7 107.7(3) . . ? C10 C6 Fe1 69.9(2) . . ? C7 C6 Fe1 69.9(2) . . ? C8 C7 C6 107.8(3) . . ? C8 C7 Fe1 69.6(2) . . ? C6 C7 Fe1 69.5(2) . . ? C7 C8 C9 108.5(3) . . ? C7 C8 Fe1 70.0(2) . . ? C9 C8 Fe1 70.2(2) . . ? C10 C9 C8 107.4(3) . . ? C10 C9 Fe1 69.6(2) . . ? C8 C9 Fe1 69.4(2) . . ? C6 C10 C9 108.6(2) . . ? C6 C10 Fe1 69.7(2) . . ? C9 C10 Fe1 70.1(2) . . ? N1 C11 C1 113.2(2) . . ? C12 N1 C11 111.5(2) . . ? C12 N1 C13 109.0(2) . . ? C11 N1 C13 112.6(2) . . ? C12 N1 B1 108.2(2) . . ? C11 N1 B1 112.1(2) . . ? C13 N1 B1 103.0(2) . . ? N1 C13 C14 105.1(2) . . ? C15 C14 C19 122.9(3) . . ? C15 C14 C13 124.4(3) . . ? C19 C14 C13 112.7(2) . . ? C16 C15 C14 118.9(3) . . ? C17 C16 C15 120.0(3) . . ? C16 C17 C18 119.9(3) . . ? C19 C18 C17 121.5(3) . . ? C14 C19 C18 116.8(2) . . ? C14 C19 B1 113.1(2) . . ? C18 C19 B1 130.1(2) . . ? O3 B1 O1 117.5(2) . . ? O3 B1 C19 117.3(2) . . ? O1 B1 C19 113.9(2) . . ? O3 B1 N1 107.0(2) . . ? O1 B1 N1 103.4(2) . . ? C19 B1 N1 93.0(2) . . ? B2 O1 B1 121.9(2) . . ? C9A Fe2 C10A 38.5(2) . . ? C9A Fe2 C8A 41.5(2) . . ? C10A Fe2 C8A 66.9(2) . . ? C9A Fe2 C2A 136.9(2) . . ? C10A Fe2 C2A 174.9(2) . . ? C8A Fe2 C2A 111.0(2) . . ? C9A Fe2 C6A 65.5(2) . . ? C10A Fe2 C6A 38.6(2) . . ? C8A Fe2 C6A 66.6(2) . . ? C2A Fe2 C6A 145.66(15) . . ? C9A Fe2 C3A 112.25(15) . . ? C10A Fe2 C3A 135.2(2) . . ? C8A Fe2 C3A 117.0(2) . . ? C2A Fe2 C3A 40.87(11) . . ? C6A Fe2 C3A 172.4(2) . . ? C9A Fe2 C7A 67.4(2) . . ? C10A Fe2 C7A 65.5(2) . . ? C8A Fe2 C7A 40.6(2) . . ? C2A Fe2 C7A 116.27(14) . . ? C6A Fe2 C7A 38.7(2) . . ? C3A Fe2 C7A 148.3(2) . . ? C9A Fe2 C4A 115.6(2) . . ? C10A Fe2 C4A 110.60(15) . . ? C8A Fe2 C4A 147.5(2) . . ? C2A Fe2 C4A 68.43(12) . . ? C6A Fe2 C4A 132.9(2) . . ? C3A Fe2 C4A 40.53(12) . . ? C7A Fe2 C4A 170.4(2) . . ? C9A Fe2 C1A 174.9(2) . . ? C10A Fe2 C1A 144.1(2) . . ? C8A Fe2 C1A 133.4(2) . . ? C2A Fe2 C1A 40.74(10) . . ? C6A Fe2 C1A 114.16(14) . . ? C3A Fe2 C1A 68.75(11) . . ? C7A Fe2 C1A 108.91(12) . . ? C4A Fe2 C1A 68.66(10) . . ? C9A Fe2 C5A 144.3(2) . . ? C10A Fe2 C5A 114.4(2) . . ? C8A Fe2 C5A 171.6(2) . . ? C2A Fe2 C5A 68.37(12) . . ? C6A Fe2 C5A 108.85(15) . . ? C3A Fe2 C5A 68.37(12) . . ? C7A Fe2 C5A 131.60(15) . . ? C4A Fe2 C5A 40.65(11) . . ? C1A Fe2 C5A 40.80(10) . . ? C2A C1A C5A 107.4(2) . . ? C2A C1A C11A 126.1(2) . . ? C5A C1A C11A 126.5(2) . . ? C2A C1A Fe2 69.2(2) . . ? C5A C1A Fe2 69.80(15) . . ? C11A C1A Fe2 126.9(2) . . ? C1A C2A C3A 108.4(3) . . ? C1A C2A Fe2 70.06(15) . . ? C3A C2A Fe2 69.7(2) . . ? C4A C3A C2A 107.9(3) . . ? C4A C3A Fe2 69.9(2) . . ? C2A C3A Fe2 69.4(2) . . ? C3A C4A C5A 108.3(2) . . ? C3A C4A Fe2 69.6(2) . . ? C5A C4A Fe2 70.0(2) . . ? C4A C5A C1A 108.0(3) . . ? C4A C5A Fe2 69.3(2) . . ? C1A C5A Fe2 69.4(2) . . ? C10A C6A C7A 109.5(5) . . ? C10A C6A Fe2 70.2(2) . . ? C7A C6A Fe2 70.9(2) . . ? C6A C7A C8A 107.8(4) . . ? C6A C7A Fe2 70.4(2) . . ? C8A C7A Fe2 69.3(2) . . ? C7A C8A C9A 104.8(4) . . ? C7A C8A Fe2 70.2(2) . . ? C9A C8A Fe2 68.8(2) . . ? C10A C9A C8A 107.7(4) . . ? C10A C9A Fe2 71.0(2) . . ? C8A C9A Fe2 69.8(2) . . ? C9A C10A C6A 110.1(5) . . ? C9A C10A Fe2 70.4(3) . . ? C6A C10A Fe2 71.2(2) . . ? N2 C11A C1A 114.0(2) . . ? C12A N2 C13A 110.1(2) . . ? C12A N2 C11A 110.7(2) . . ? C13A N2 C11A 113.1(2) . . ? C12A N2 B2 107.4(2) . . ? C13A N2 B2 102.8(2) . . ? C11A N2 B2 112.4(2) . . ? N2 C13A C14A 105.2(2) . . ? C15A C14A C19A 122.1(2) . . ? C15A C14A C13A 125.5(2) . . ? C19A C14A C13A 112.3(2) . . ? C14A C15A C16A 119.4(3) . . ? C17A C16A C15A 119.6(3) . . ? C18A C17A C16A 120.3(3) . . ? C17A C18A C19A 121.0(3) . . ? C18A C19A C14A 117.6(2) . . ? C18A C19A B2 129.0(2) . . ? C14A C19A B2 113.4(2) . . ? O2 B2 O1 117.6(2) . . ? O2 B2 C19A 117.1(2) . . ? O1 B2 C19A 114.7(2) . . ? O2 B2 N2 106.6(2) . . ? O1 B2 N2 103.5(2) . . ? C19A B2 N2 92.3(2) . . ? B2 O2 B3 121.9(2) . . ? C7B Fe3 C8B 40.60(14) . . ? C7B Fe3 C4B 124.72(15) . . ? C8B Fe3 C4B 162.28(14) . . ? C7B Fe3 C6B 40.52(13) . . ? C8B Fe3 C6B 68.11(13) . . ? C4B Fe3 C6B 106.94(14) . . ? C7B Fe3 C5B 106.82(13) . . ? C8B Fe3 C5B 125.19(12) . . ? C4B Fe3 C5B 41.11(11) . . ? C6B Fe3 C5B 119.63(13) . . ? C7B Fe3 C3B 161.70(14) . . ? C8B Fe3 C3B 156.34(14) . . ? C4B Fe3 C3B 40.32(13) . . ? C6B Fe3 C3B 125.07(13) . . ? C5B Fe3 C3B 68.55(12) . . ? C7B Fe3 C10B 67.74(12) . . ? C8B Fe3 C10B 68.01(12) . . ? C4B Fe3 C10B 119.90(12) . . ? C6B Fe3 C10B 39.92(13) . . ? C5B Fe3 C10B 154.37(12) . . ? C3B Fe3 C10B 108.30(12) . . ? C7B Fe3 C9B 68.17(13) . . ? C8B Fe3 C9B 40.52(13) . . ? C4B Fe3 C9B 155.19(12) . . ? C6B Fe3 C9B 67.97(13) . . ? C5B Fe3 C9B 162.88(12) . . ? C3B Fe3 C9B 121.33(12) . . ? C10B Fe3 C9B 40.62(12) . . ? C7B Fe3 C2B 155.98(13) . . ? C8B Fe3 C2B 121.66(13) . . ? C4B Fe3 C2B 68.05(13) . . ? C6B Fe3 C2B 162.62(12) . . ? C5B Fe3 C2B 68.34(12) . . ? C3B Fe3 C2B 40.52(11) . . ? C10B Fe3 C2B 126.80(12) . . ? C9B Fe3 C2B 109.14(12) . . ? C7B Fe3 C1B 120.37(12) . . ? C8B Fe3 C1B 108.10(11) . . ? C4B Fe3 C1B 68.74(11) . . ? C6B Fe3 C1B 154.97(12) . . ? C5B Fe3 C1B 40.86(11) . . ? C3B Fe3 C1B 68.51(10) . . ? C10B Fe3 C1B 163.73(12) . . ? C9B Fe3 C1B 126.26(11) . . ? C2B Fe3 C1B 40.58(10) . . ? C2B C1B C5B 107.3(2) . . ? C2B C1B C11B 126.2(2) . . ? C5B C1B C11B 126.5(2) . . ? C2B C1B Fe3 69.6(2) . . ? C5B C1B Fe3 69.06(15) . . ? C11B C1B Fe3 126.4(2) . . ? C3B C2B C1B 108.5(3) . . ? C3B C2B Fe3 69.4(2) . . ? C1B C2B Fe3 69.8(2) . . ? C4B C3B C2B 108.2(2) . . ? C4B C3B Fe3 69.6(2) . . ? C2B C3B Fe3 70.1(2) . . ? C3B C4B C5B 108.3(3) . . ? C3B C4B Fe3 70.1(2) . . ? C5B C4B Fe3 69.6(2) . . ? C1B C5B C4B 107.6(3) . . ? C1B C5B Fe3 70.1(2) . . ? C4B C5B Fe3 69.3(2) . . ? C10B C6B C7B 108.2(3) . . ? C10B C6B Fe3 70.3(2) . . ? C7B C6B Fe3 69.3(2) . . ? C6B C7B C8B 108.0(3) . . ? C6B C7B Fe3 70.1(2) . . ? C8B C7B Fe3 69.9(2) . . ? C7B C8B C9B 108.1(3) . . ? C7B C8B Fe3 69.5(2) . . ? C9B C8B Fe3 70.3(2) . . ? C8B C9B C10B 107.2(3) . . ? C8B C9B Fe3 69.2(2) . . ? C10B C9B Fe3 69.7(2) . . ? C6B C10B C9B 108.4(3) . . ? C6B C10B Fe3 69.7(2) . . ? C9B C10B Fe3 69.7(2) . . ? N3 C11B C1B 114.3(2) . . ? C12B N3 C11B 110.8(2) . . ? C12B N3 C13B 109.6(2) . . ? C11B N3 C13B 112.1(2) . . ? C12B N3 B3 109.5(2) . . ? C11B N3 B3 111.2(2) . . ? C13B N3 B3 103.4(2) . . ? N3 C13B C14B 105.6(2) . . ? C19B C14B C15B 122.5(2) . . ? C19B C14B C13B 112.2(2) . . ? C15B C14B C13B 125.3(2) . . ? C16B C15B C14B 118.9(3) . . ? C15B C16B C17B 120.0(3) . . ? C16B C17B C18B 120.4(3) . . ? C17B C18B C19B 121.1(3) . . ? C18B C19B C14B 117.1(3) . . ? C18B C19B B3 131.5(2) . . ? C14B C19B B3 111.4(2) . . ? O3 B3 O2 116.2(2) . . ? O3 B3 C19B 118.0(2) . . ? O2 B3 C19B 112.6(2) . . ? O3 B3 N3 108.8(2) . . ? O2 B3 N3 103.9(2) . . ? C19B B3 N3 93.7(2) . . ? B1 O3 B3 121.3(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C8 Fe1 C1 C2 163.9(2) . . . . ? C2 Fe1 C1 C2 0.0 . . . . ? C6 Fe1 C1 C2 43.7(3) . . . . ? C3 Fe1 C1 C2 -37.6(2) . . . . ? C10 Fe1 C1 C2 79.5(2) . . . . ? C7 Fe1 C1 C2 -160.8(3) . . . . ? C4 Fe1 C1 C2 -81.2(2) . . . . ? C5 Fe1 C1 C2 -118.8(2) . . . . ? C9 Fe1 C1 C2 122.1(2) . . . . ? C8 Fe1 C1 C5 -77.2(2) . . . . ? C2 Fe1 C1 C5 118.8(2) . . . . ? C6 Fe1 C1 C5 162.5(3) . . . . ? C3 Fe1 C1 C5 81.2(2) . . . . ? C10 Fe1 C1 C5 -161.6(2) . . . . ? C7 Fe1 C1 C5 -42.0(4) . . . . ? C4 Fe1 C1 C5 37.6(2) . . . . ? C5 Fe1 C1 C5 0.0 . . . . ? C9 Fe1 C1 C5 -119.1(2) . . . . ? C8 Fe1 C1 C11 41.7(3) . . . . ? C2 Fe1 C1 C11 -122.3(3) . . . . ? C6 Fe1 C1 C11 -78.6(4) . . . . ? C3 Fe1 C1 C11 -159.9(3) . . . . ? C10 Fe1 C1 C11 -42.8(3) . . . . ? C7 Fe1 C1 C11 76.9(4) . . . . ? C4 Fe1 C1 C11 156.5(3) . . . . ? C5 Fe1 C1 C11 118.9(3) . . . . ? C9 Fe1 C1 C11 -0.2(3) . . . . ? C5 C1 C2 C3 0.1(3) . . . . ? C11 C1 C2 C3 -173.7(2) . . . . ? Fe1 C1 C2 C3 59.4(2) . . . . ? C5 C1 C2 Fe1 -59.3(2) . . . . ? C11 C1 C2 Fe1 127.0(3) . . . . ? Fe1 C1 C2 Fe1 0.0 . . . . ? C8 Fe1 C2 C3 -166.2(4) . . . . ? C6 Fe1 C2 C3 79.1(2) . . . . ? C3 Fe1 C2 C3 0.0 . . . . ? C10 Fe1 C2 C3 121.4(2) . . . . ? C7 Fe1 C2 C3 46.1(3) . . . . ? C4 Fe1 C2 C3 -37.5(2) . . . . ? C5 Fe1 C2 C3 -81.6(2) . . . . ? C9 Fe1 C2 C3 162.5(2) . . . . ? C1 Fe1 C2 C3 -119.5(2) . . . . ? C8 Fe1 C2 C1 -46.8(4) . . . . ? C6 Fe1 C2 C1 -161.4(2) . . . . ? C3 Fe1 C2 C1 119.5(2) . . . . ? C10 Fe1 C2 C1 -119.1(2) . . . . ? C7 Fe1 C2 C1 165.6(2) . . . . ? C4 Fe1 C2 C1 82.0(2) . . . . ? C5 Fe1 C2 C1 37.9(2) . . . . ? C9 Fe1 C2 C1 -78.0(2) . . . . ? C1 Fe1 C2 C1 0.0 . . . . ? C1 C2 C3 C4 -0.2(3) . . . . ? Fe1 C2 C3 C4 59.5(2) . . . . ? C1 C2 C3 Fe1 -59.7(2) . . . . ? Fe1 C2 C3 Fe1 0.0 . . . . ? C8 Fe1 C3 C4 50.0(4) . . . . ? C2 Fe1 C3 C4 -119.4(2) . . . . ? C6 Fe1 C3 C4 122.3(2) . . . . ? C10 Fe1 C3 C4 162.9(2) . . . . ? C7 Fe1 C3 C4 80.6(2) . . . . ? C4 Fe1 C3 C4 0.0 . . . . ? C5 Fe1 C3 C4 -38.1(2) . . . . ? C9 Fe1 C3 C4 -167.9(3) . . . . ? C1 Fe1 C3 C4 -81.9(2) . . . . ? C8 Fe1 C3 C2 169.5(3) . . . . ? C2 Fe1 C3 C2 0.0 . . . . ? C6 Fe1 C3 C2 -118.3(2) . . . . ? C10 Fe1 C3 C2 -77.7(2) . . . . ? C7 Fe1 C3 C2 -160.0(2) . . . . ? C4 Fe1 C3 C2 119.4(2) . . . . ? C5 Fe1 C3 C2 81.4(2) . . . . ? C9 Fe1 C3 C2 -48.5(4) . . . . ? C1 Fe1 C3 C2 37.5(2) . . . . ? C2 C3 C4 C5 0.2(3) . . . . ? Fe1 C3 C4 C5 59.5(2) . . . . ? C2 C3 C4 Fe1 -59.2(2) . . . . ? Fe1 C3 C4 Fe1 0.0 . . . . ? C8 Fe1 C4 C3 -158.8(2) . . . . ? C2 Fe1 C4 C3 37.7(2) . . . . ? C6 Fe1 C4 C3 -75.6(2) . . . . ? C3 Fe1 C4 C3 0.0 . . . . ? C10 Fe1 C4 C3 -45.0(4) . . . . ? C7 Fe1 C4 C3 -117.1(2) . . . . ? C5 Fe1 C4 C3 118.9(2) . . . . ? C9 Fe1 C4 C3 169.4(3) . . . . ? C1 Fe1 C4 C3 81.5(2) . . . . ? C8 Fe1 C4 C5 82.3(2) . . . . ? C2 Fe1 C4 C5 -81.2(2) . . . . ? C6 Fe1 C4 C5 165.5(2) . . . . ? C3 Fe1 C4 C5 -118.9(2) . . . . ? C10 Fe1 C4 C5 -163.9(3) . . . . ? C7 Fe1 C4 C5 124.0(2) . . . . ? C5 Fe1 C4 C5 0.0 . . . . ? C9 Fe1 C4 C5 50.5(4) . . . . ? C1 Fe1 C4 C5 -37.4(2) . . . . ? C2 C1 C5 C4 0.0(3) . . . . ? C11 C1 C5 C4 174.0(2) . . . . ? Fe1 C1 C5 C4 -59.0(2) . . . . ? C2 C1 C5 Fe1 59.1(2) . . . . ? C11 C1 C5 Fe1 -127.0(2) . . . . ? Fe1 C1 C5 Fe1 0.0 . . . . ? C3 C4 C5 C1 -0.2(3) . . . . ? Fe1 C4 C5 C1 59.2(2) . . . . ? C3 C4 C5 Fe1 -59.4(2) . . . . ? Fe1 C4 C5 Fe1 0.0 . . . . ? C8 Fe1 C5 C1 123.1(2) . . . . ? C2 Fe1 C5 C1 -37.9(2) . . . . ? C6 Fe1 C5 C1 -158.8(3) . . . . ? C3 Fe1 C5 C1 -81.9(2) . . . . ? C10 Fe1 C5 C1 45.4(4) . . . . ? C7 Fe1 C5 C1 165.3(2) . . . . ? C4 Fe1 C5 C1 -119.7(2) . . . . ? C9 Fe1 C5 C1 80.5(2) . . . . ? C1 Fe1 C5 C1 0.0 . . . . ? C8 Fe1 C5 C4 -117.2(2) . . . . ? C2 Fe1 C5 C4 81.8(2) . . . . ? C6 Fe1 C5 C4 -39.2(4) . . . . ? C3 Fe1 C5 C4 37.7(2) . . . . ? C10 Fe1 C5 C4 165.1(3) . . . . ? C7 Fe1 C5 C4 -75.0(2) . . . . ? C4 Fe1 C5 C4 0.0 . . . . ? C9 Fe1 C5 C4 -159.8(2) . . . . ? C1 Fe1 C5 C4 119.7(2) . . . . ? C8 Fe1 C6 C10 -81.0(2) . . . . ? C2 Fe1 C6 C10 81.4(2) . . . . ? C3 Fe1 C6 C10 123.3(2) . . . . ? C10 Fe1 C6 C10 0.0 . . . . ? C7 Fe1 C6 C10 -118.7(2) . . . . ? C4 Fe1 C6 C10 164.2(2) . . . . ? C5 Fe1 C6 C10 -166.3(3) . . . . ? C9 Fe1 C6 C10 -37.3(2) . . . . ? C1 Fe1 C6 C10 49.9(3) . . . . ? C8 Fe1 C6 C7 37.6(2) . . . . ? C2 Fe1 C6 C7 -159.9(2) . . . . ? C3 Fe1 C6 C7 -118.1(2) . . . . ? C10 Fe1 C6 C7 118.7(2) . . . . ? C7 Fe1 C6 C7 0.0 . . . . ? C4 Fe1 C6 C7 -77.1(2) . . . . ? C5 Fe1 C6 C7 -47.6(4) . . . . ? C9 Fe1 C6 C7 81.4(2) . . . . ? C1 Fe1 C6 C7 168.6(2) . . . . ? C10 C6 C7 C8 0.6(3) . . . . ? Fe1 C6 C7 C8 -59.3(2) . . . . ? C10 C6 C7 Fe1 59.9(2) . . . . ? Fe1 C6 C7 Fe1 0.0 . . . . ? C8 Fe1 C7 C8 0.0 . . . . ? C2 Fe1 C7 C8 165.3(3) . . . . ? C6 Fe1 C7 C8 119.1(2) . . . . ? C3 Fe1 C7 C8 -161.7(2) . . . . ? C10 Fe1 C7 C8 81.2(2) . . . . ? C4 Fe1 C7 C8 -119.6(2) . . . . ? C5 Fe1 C7 C8 -78.3(2) . . . . ? C9 Fe1 C7 C8 37.6(2) . . . . ? C1 Fe1 C7 C8 -46.2(4) . . . . ? C8 Fe1 C7 C6 -119.1(2) . . . . ? C2 Fe1 C7 C6 46.2(3) . . . . ? C6 Fe1 C7 C6 0.0 . . . . ? C3 Fe1 C7 C6 79.2(2) . . . . ? C10 Fe1 C7 C6 -37.9(2) . . . . ? C4 Fe1 C7 C6 121.3(2) . . . . ? C5 Fe1 C7 C6 162.6(2) . . . . ? C9 Fe1 C7 C6 -81.5(2) . . . . ? C1 Fe1 C7 C6 -165.3(3) . . . . ? C6 C7 C8 C9 -0.6(3) . . . . ? Fe1 C7 C8 C9 -59.9(2) . . . . ? C6 C7 C8 Fe1 59.3(2) . . . . ? Fe1 C7 C8 Fe1 0.0 . . . . ? C2 Fe1 C8 C7 -160.3(3) . . . . ? C6 Fe1 C8 C7 -37.8(2) . . . . ? C3 Fe1 C8 C7 42.5(4) . . . . ? C10 Fe1 C8 C7 -81.5(2) . . . . ? C7 Fe1 C8 C7 0.0 . . . . ? C4 Fe1 C8 C7 78.4(2) . . . . ? C5 Fe1 C8 C7 121.7(2) . . . . ? C9 Fe1 C8 C7 -119.3(3) . . . . ? C1 Fe1 C8 C7 163.9(2) . . . . ? C2 Fe1 C8 C9 -41.0(5) . . . . ? C6 Fe1 C8 C9 81.5(2) . . . . ? C3 Fe1 C8 C9 161.8(3) . . . . ? C10 Fe1 C8 C9 37.8(2) . . . . ? C7 Fe1 C8 C9 119.3(3) . . . . ? C4 Fe1 C8 C9 -162.3(2) . . . . ? C5 Fe1 C8 C9 -119.0(2) . . . . ? C9 Fe1 C8 C9 0.0 . . . . ? C1 Fe1 C8 C9 -76.7(2) . . . . ? C7 C8 C9 C10 0.3(3) . . . . ? Fe1 C8 C9 C10 -59.4(2) . . . . ? C7 C8 C9 Fe1 59.7(2) . . . . ? Fe1 C8 C9 Fe1 0.0 . . . . ? C8 Fe1 C9 C10 118.8(2) . . . . ? C2 Fe1 C9 C10 -75.5(2) . . . . ? C6 Fe1 C9 C10 37.3(2) . . . . ? C3 Fe1 C9 C10 -38.9(4) . . . . ? C10 Fe1 C9 C10 0.0 . . . . ? C7 Fe1 C9 C10 81.2(2) . . . . ? C4 Fe1 C9 C10 162.4(3) . . . . ? C5 Fe1 C9 C10 -160.6(2) . . . . ? C1 Fe1 C9 C10 -117.8(2) . . . . ? C8 Fe1 C9 C8 0.0 . . . . ? C2 Fe1 C9 C8 165.7(2) . . . . ? C6 Fe1 C9 C8 -81.5(2) . . . . ? C3 Fe1 C9 C8 -157.7(3) . . . . ? C10 Fe1 C9 C8 -118.8(2) . . . . ? C7 Fe1 C9 C8 -37.5(2) . . . . ? C4 Fe1 C9 C8 43.6(4) . . . . ? C5 Fe1 C9 C8 80.6(2) . . . . ? C1 Fe1 C9 C8 123.4(2) . . . . ? C7 C6 C10 C9 -0.4(3) . . . . ? Fe1 C6 C10 C9 59.5(2) . . . . ? C7 C6 C10 Fe1 -59.9(2) . . . . ? Fe1 C6 C10 Fe1 0.0 . . . . ? C8 C9 C10 C6 0.0(3) . . . . ? Fe1 C9 C10 C6 -59.2(2) . . . . ? C8 C9 C10 Fe1 59.3(2) . . . . ? Fe1 C9 C10 Fe1 0.0 . . . . ? C8 Fe1 C10 C6 81.8(2) . . . . ? C2 Fe1 C10 C6 -116.7(2) . . . . ? C6 Fe1 C10 C6 0.0 . . . . ? C3 Fe1 C10 C6 -74.6(2) . . . . ? C7 Fe1 C10 C6 38.0(2) . . . . ? C4 Fe1 C10 C6 -41.2(4) . . . . ? C5 Fe1 C10 C6 167.9(3) . . . . ? C9 Fe1 C10 C6 119.7(2) . . . . ? C1 Fe1 C10 C6 -158.9(2) . . . . ? C8 Fe1 C10 C9 -37.9(2) . . . . ? C2 Fe1 C10 C9 123.6(2) . . . . ? C6 Fe1 C10 C9 -119.7(2) . . . . ? C3 Fe1 C10 C9 165.6(2) . . . . ? C7 Fe1 C10 C9 -81.7(2) . . . . ? C4 Fe1 C10 C9 -160.9(3) . . . . ? C5 Fe1 C10 C9 48.1(4) . . . . ? C9 Fe1 C10 C9 0.0 . . . . ? C1 Fe1 C10 C9 81.4(2) . . . . ? C2 C1 C11 N1 64.5(3) . . . . ? C5 C1 C11 N1 -108.2(3) . . . . ? Fe1 C1 C11 N1 159.2(2) . . . . ? C1 C11 N1 C12 46.0(3) . . . . ? C1 C11 N1 C13 -76.9(3) . . . . ? C1 C11 N1 B1 167.5(2) . . . . ? C12 N1 C13 C14 79.8(2) . . . . ? C11 N1 C13 C14 -155.8(2) . . . . ? B1 N1 C13 C14 -34.9(2) . . . . ? N1 C13 C14 C15 -154.7(2) . . . . ? N1 C13 C14 C19 24.2(3) . . . . ? C19 C14 C15 C16 0.1(4) . . . . ? C13 C14 C15 C16 178.9(2) . . . . ? C14 C15 C16 C17 -0.7(4) . . . . ? C15 C16 C17 C18 0.5(4) . . . . ? C16 C17 C18 C19 0.2(4) . . . . ? C15 C14 C19 C18 0.6(4) . . . . ? C13 C14 C19 C18 -178.3(2) . . . . ? C15 C14 C19 B1 179.8(2) . . . . ? C13 C14 C19 B1 0.9(3) . . . . ? C17 C18 C19 C14 -0.7(4) . . . . ? C17 C18 C19 B1 -179.8(2) . . . . ? C14 C19 B1 O3 -130.8(2) . . . . ? C18 C19 B1 O3 48.2(4) . . . . ? C14 C19 B1 O1 86.2(3) . . . . ? C18 C19 B1 O1 -94.8(3) . . . . ? C14 C19 B1 N1 -19.9(2) . . . . ? C18 C19 B1 N1 159.1(2) . . . . ? C12 N1 B1 O3 37.2(3) . . . . ? C11 N1 B1 O3 -86.2(2) . . . . ? C13 N1 B1 O3 152.5(2) . . . . ? C12 N1 B1 O1 161.9(2) . . . . ? C11 N1 B1 O1 38.5(3) . . . . ? C13 N1 B1 O1 -82.8(2) . . . . ? C12 N1 B1 C19 -82.6(2) . . . . ? C11 N1 B1 C19 154.0(2) . . . . ? C13 N1 B1 C19 32.7(2) . . . . ? O3 B1 O1 B2 -2.0(3) . . . . ? C19 B1 O1 B2 140.9(2) . . . . ? N1 B1 O1 B2 -119.6(2) . . . . ? C9A Fe2 C1A C2A -64.6(19) . . . . ? C10A Fe2 C1A C2A 177.3(2) . . . . ? C8A Fe2 C1A C2A -70.0(3) . . . . ? C2A Fe2 C1A C2A 0.0 . . . . ? C6A Fe2 C1A C2A -150.0(2) . . . . ? C3A Fe2 C1A C2A 37.6(2) . . . . ? C7A Fe2 C1A C2A -108.6(2) . . . . ? C4A Fe2 C1A C2A 81.3(2) . . . . ? C5A Fe2 C1A C2A 118.7(2) . . . . ? C9A Fe2 C1A C5A 176.6(18) . . . . ? C10A Fe2 C1A C5A 58.5(3) . . . . ? C8A Fe2 C1A C5A 171.2(2) . . . . ? C2A Fe2 C1A C5A -118.7(2) . . . . ? C6A Fe2 C1A C5A 91.3(2) . . . . ? C3A Fe2 C1A C5A -81.1(2) . . . . ? C7A Fe2 C1A C5A 132.6(2) . . . . ? C4A Fe2 C1A C5A -37.4(2) . . . . ? C5A Fe2 C1A C5A 0.0 . . . . ? C9A Fe2 C1A C11A 55.6(19) . . . . ? C10A Fe2 C1A C11A -62.5(3) . . . . ? C8A Fe2 C1A C11A 50.2(3) . . . . ? C2A Fe2 C1A C11A 120.2(3) . . . . ? C6A Fe2 C1A C11A -29.8(3) . . . . ? C3A Fe2 C1A C11A 157.8(3) . . . . ? C7A Fe2 C1A C11A 11.6(3) . . . . ? C4A Fe2 C1A C11A -158.5(3) . . . . ? C5A Fe2 C1A C11A -121.1(3) . . . . ? C5A C1A C2A C3A 0.3(3) . . . . ? C11A C1A C2A C3A 179.4(2) . . . . ? Fe2 C1A C2A C3A -59.3(2) . . . . ? C5A C1A C2A Fe2 59.6(2) . . . . ? C11A C1A C2A Fe2 -121.2(2) . . . . ? Fe2 C1A C2A Fe2 0.0 . . . . ? C9A Fe2 C2A C1A 173.2(3) . . . . ? C10A Fe2 C2A C1A -161.9(17) . . . . ? C8A Fe2 C2A C1A 133.0(2) . . . . ? C6A Fe2 C2A C1A 54.0(3) . . . . ? C3A Fe2 C2A C1A -119.5(2) . . . . ? C7A Fe2 C2A C1A 88.9(2) . . . . ? C4A Fe2 C2A C1A -81.9(2) . . . . ? C1A Fe2 C2A C1A 0.0 . . . . ? C5A Fe2 C2A C1A -38.0(2) . . . . ? C9A Fe2 C2A C3A -67.2(3) . . . . ? C10A Fe2 C2A C3A -42.4(18) . . . . ? C8A Fe2 C2A C3A -107.5(3) . . . . ? C6A Fe2 C2A C3A 173.6(3) . . . . ? C3A Fe2 C2A C3A 0.0 . . . . ? C7A Fe2 C2A C3A -151.6(2) . . . . ? C4A Fe2 C2A C3A 37.6(2) . . . . ? C1A Fe2 C2A C3A 119.5(2) . . . . ? C5A Fe2 C2A C3A 81.5(2) . . . . ? C1A C2A C3A C4A 0.0(3) . . . . ? Fe2 C2A C3A C4A -59.5(2) . . . . ? C1A C2A C3A Fe2 59.6(2) . . . . ? Fe2 C2A C3A Fe2 0.0 . . . . ? C9A Fe2 C3A C4A -103.8(3) . . . . ? C10A Fe2 C3A C4A -65.8(3) . . . . ? C8A Fe2 C3A C4A -149.4(3) . . . . ? C2A Fe2 C3A C4A 119.1(2) . . . . ? C6A Fe2 C3A C4A -32.3(11) . . . . ? C7A Fe2 C3A C4A 173.4(2) . . . . ? C4A Fe2 C3A C4A 0.0 . . . . ? C1A Fe2 C3A C4A 81.6(2) . . . . ? C5A Fe2 C3A C4A 37.6(2) . . . . ? C9A Fe2 C3A C2A 137.1(3) . . . . ? C10A Fe2 C3A C2A 175.1(3) . . . . ? C8A Fe2 C3A C2A 91.5(3) . . . . ? C2A Fe2 C3A C2A 0.0 . . . . ? C6A Fe2 C3A C2A -151.5(11) . . . . ? C7A Fe2 C3A C2A 54.3(3) . . . . ? C4A Fe2 C3A C2A -119.1(2) . . . . ? C1A Fe2 C3A C2A -37.5(2) . . . . ? C5A Fe2 C3A C2A -81.5(2) . . . . ? C2A C3A C4A C5A -0.3(3) . . . . ? Fe2 C3A C4A C5A -59.6(2) . . . . ? C2A C3A C4A Fe2 59.2(2) . . . . ? Fe2 C3A C4A Fe2 0.0 . . . . ? C9A Fe2 C4A C3A 95.0(3) . . . . ? C10A Fe2 C4A C3A 136.7(3) . . . . ? C8A Fe2 C4A C3A 57.7(4) . . . . ? C2A Fe2 C4A C3A -37.9(2) . . . . ? C6A Fe2 C4A C3A 174.4(2) . . . . ? C3A Fe2 C4A C3A 0.0 . . . . ? C7A Fe2 C4A C3A -158.9(7) . . . . ? C1A Fe2 C4A C3A -81.9(2) . . . . ? C5A Fe2 C4A C3A -119.4(2) . . . . ? C9A Fe2 C4A C5A -145.6(3) . . . . ? C10A Fe2 C4A C5A -103.9(3) . . . . ? C8A Fe2 C4A C5A 177.1(3) . . . . ? C2A Fe2 C4A C5A 81.5(2) . . . . ? C6A Fe2 C4A C5A -66.1(3) . . . . ? C3A Fe2 C4A C5A 119.4(2) . . . . ? C7A Fe2 C4A C5A -39.5(8) . . . . ? C1A Fe2 C4A C5A 37.6(2) . . . . ? C5A Fe2 C4A C5A 0.0 . . . . ? C3A C4A C5A C1A 0.5(3) . . . . ? Fe2 C4A C5A C1A -58.8(2) . . . . ? C3A C4A C5A Fe2 59.3(2) . . . . ? Fe2 C4A C5A Fe2 0.0 . . . . ? C2A C1A C5A C4A -0.4(3) . . . . ? C11A C1A C5A C4A -179.6(2) . . . . ? Fe2 C1A C5A C4A 58.8(2) . . . . ? C2A C1A C5A Fe2 -59.2(2) . . . . ? C11A C1A C5A Fe2 121.6(3) . . . . ? Fe2 C1A C5A Fe2 0.0 . . . . ? C9A Fe2 C5A C4A 60.9(3) . . . . ? C10A Fe2 C5A C4A 93.7(2) . . . . ? C8A Fe2 C5A C4A -169.3(11) . . . . ? C2A Fe2 C5A C4A -81.6(2) . . . . ? C6A Fe2 C5A C4A 134.9(2) . . . . ? C3A Fe2 C5A C4A -37.5(2) . . . . ? C7A Fe2 C5A C4A 171.8(2) . . . . ? C4A Fe2 C5A C4A 0.0 . . . . ? C1A Fe2 C5A C4A -119.6(2) . . . . ? C9A Fe2 C5A C1A -179.5(3) . . . . ? C10A Fe2 C5A C1A -146.7(2) . . . . ? C8A Fe2 C5A C1A -49.7(12) . . . . ? C2A Fe2 C5A C1A 38.0(2) . . . . ? C6A Fe2 C5A C1A -105.5(2) . . . . ? C3A Fe2 C5A C1A 82.1(2) . . . . ? C7A Fe2 C5A C1A -68.6(2) . . . . ? C4A Fe2 C5A C1A 119.6(2) . . . . ? C1A Fe2 C5A C1A 0.0 . . . . ? C9A Fe2 C6A C10A 36.1(4) . . . . ? C10A Fe2 C6A C10A 0.0 . . . . ? C8A Fe2 C6A C10A 81.7(4) . . . . ? C2A Fe2 C6A C10A 175.2(3) . . . . ? C3A Fe2 C6A C10A -38.5(12) . . . . ? C7A Fe2 C6A C10A 120.1(4) . . . . ? C4A Fe2 C6A C10A -66.8(4) . . . . ? C1A Fe2 C6A C10A -149.5(3) . . . . ? C5A Fe2 C6A C10A -105.8(3) . . . . ? C9A Fe2 C6A C7A -83.9(3) . . . . ? C10A Fe2 C6A C7A -120.1(4) . . . . ? C8A Fe2 C6A C7A -38.4(3) . . . . ? C2A Fe2 C6A C7A 55.1(4) . . . . ? C3A Fe2 C6A C7A -158.6(10) . . . . ? C7A Fe2 C6A C7A 0.0 . . . . ? C4A Fe2 C6A C7A 173.1(2) . . . . ? C1A Fe2 C6A C7A 90.5(3) . . . . ? C5A Fe2 C6A C7A 134.1(2) . . . . ? C10A C6A C7A C8A -0.4(4) . . . . ? Fe2 C6A C7A C8A 59.4(3) . . . . ? C10A C6A C7A Fe2 -59.8(3) . . . . ? Fe2 C6A C7A Fe2 0.0 . . . . ? C9A Fe2 C7A C6A 78.5(3) . . . . ? C10A Fe2 C7A C6A 36.4(3) . . . . ? C8A Fe2 C7A C6A 118.8(4) . . . . ? C2A Fe2 C7A C6A -148.9(2) . . . . ? C6A Fe2 C7A C6A 0.0 . . . . ? C3A Fe2 C7A C6A 174.7(2) . . . . ? C4A Fe2 C7A C6A -31.7(9) . . . . ? C1A Fe2 C7A C6A -105.3(2) . . . . ? C5A Fe2 C7A C6A -65.3(3) . . . . ? C9A Fe2 C7A C8A -40.3(3) . . . . ? C10A Fe2 C7A C8A -82.4(3) . . . . ? C8A Fe2 C7A C8A 0.0 . . . . ? C2A Fe2 C7A C8A 92.2(3) . . . . ? C6A Fe2 C7A C8A -118.8(4) . . . . ? C3A Fe2 C7A C8A 55.9(4) . . . . ? C4A Fe2 C7A C8A -150.5(7) . . . . ? C1A Fe2 C7A C8A 135.8(3) . . . . ? C5A Fe2 C7A C8A 175.8(3) . . . . ? C6A C7A C8A C9A 0.3(4) . . . . ? Fe2 C7A C8A C9A 60.4(3) . . . . ? C6A C7A C8A Fe2 -60.1(3) . . . . ? Fe2 C7A C8A Fe2 0.0 . . . . ? C9A Fe2 C8A C7A 115.6(4) . . . . ? C10A Fe2 C8A C7A 78.8(3) . . . . ? C2A Fe2 C8A C7A -106.2(3) . . . . ? C6A Fe2 C8A C7A 36.6(2) . . . . ? C3A Fe2 C8A C7A -150.7(2) . . . . ? C7A Fe2 C8A C7A 0.0 . . . . ? C4A Fe2 C8A C7A 171.2(2) . . . . ? C1A Fe2 C8A C7A -65.2(3) . . . . ? C5A Fe2 C8A C7A -21.9(13) . . . . ? C9A Fe2 C8A C9A 0.000(2) . . . . ? C10A Fe2 C8A C9A -36.7(3) . . . . ? C2A Fe2 C8A C9A 138.2(3) . . . . ? C6A Fe2 C8A C9A -78.9(3) . . . . ? C3A Fe2 C8A C9A 93.7(3) . . . . ? C7A Fe2 C8A C9A -115.6(4) . . . . ? C4A Fe2 C8A C9A 55.6(4) . . . . ? C1A Fe2 C8A C9A 179.3(3) . . . . ? C5A Fe2 C8A C9A -137.4(11) . . . . ? C7A C8A C9A C10A -0.1(5) . . . . ? Fe2 C8A C9A C10A 61.3(3) . . . . ? C7A C8A C9A Fe2 -61.4(3) . . . . ? Fe2 C8A C9A Fe2 0.000(1) . . . . ? C10A Fe2 C9A C10A 0.000(1) . . . . ? C8A Fe2 C9A C10A -118.0(4) . . . . ? C2A Fe2 C9A C10A 176.5(2) . . . . ? C6A Fe2 C9A C10A -36.2(3) . . . . ? C3A Fe2 C9A C10A 135.8(3) . . . . ? C7A Fe2 C9A C10A -78.5(3) . . . . ? C4A Fe2 C9A C10A 91.4(3) . . . . ? C1A Fe2 C9A C10A -123.9(19) . . . . ? C5A Fe2 C9A C10A 52.3(4) . . . . ? C10A Fe2 C9A C8A 118.0(4) . . . . ? C8A Fe2 C9A C8A 0.000(2) . . . . ? C2A Fe2 C9A C8A -65.5(3) . . . . ? C6A Fe2 C9A C8A 81.7(3) . . . . ? C3A Fe2 C9A C8A -106.2(3) . . . . ? C7A Fe2 C9A C8A 39.4(3) . . . . ? C4A Fe2 C9A C8A -150.6(3) . . . . ? C1A Fe2 C9A C8A -5.9(20) . . . . ? C5A Fe2 C9A C8A 170.3(3) . . . . ? C8A C9A C10A C6A -0.1(5) . . . . ? Fe2 C9A C10A C6A 60.3(3) . . . . ? C8A C9A C10A Fe2 -60.4(3) . . . . ? Fe2 C9A C10A Fe2 0.0 . . . . ? C7A C6A C10A C9A 0.3(5) . . . . ? Fe2 C6A C10A C9A -59.9(3) . . . . ? C7A C6A C10A Fe2 60.2(3) . . . . ? Fe2 C6A C10A Fe2 0.0 . . . . ? C9A Fe2 C10A C9A 0.000(1) . . . . ? C8A Fe2 C10A C9A 39.5(3) . . . . ? C2A Fe2 C10A C9A -27.5(19) . . . . ? C6A Fe2 C10A C9A 120.5(4) . . . . ? C3A Fe2 C10A C9A -66.3(4) . . . . ? C7A Fe2 C10A C9A 84.0(3) . . . . ? C4A Fe2 C10A C9A -105.5(3) . . . . ? C1A Fe2 C10A C9A 172.7(3) . . . . ? C5A Fe2 C10A C9A -149.5(3) . . . . ? C9A Fe2 C10A C6A -120.5(4) . . . . ? C8A Fe2 C10A C6A -81.0(3) . . . . ? C2A Fe2 C10A C6A -147.9(16) . . . . ? C6A Fe2 C10A C6A 0.0 . . . . ? C3A Fe2 C10A C6A 173.3(2) . . . . ? C7A Fe2 C10A C6A -36.5(3) . . . . ? C4A Fe2 C10A C6A 134.0(3) . . . . ? C1A Fe2 C10A C6A 52.3(4) . . . . ? C5A Fe2 C10A C6A 90.0(3) . . . . ? C2A C1A C11A N2 -79.8(3) . . . . ? C5A C1A C11A N2 99.2(3) . . . . ? Fe2 C1A C11A N2 -169.7(2) . . . . ? C1A C11A N2 C12A 62.3(3) . . . . ? C1A C11A N2 C13A -61.7(3) . . . . ? C1A C11A N2 B2 -177.5(2) . . . . ? C12A N2 C13A C14A 78.4(2) . . . . ? C11A N2 C13A C14A -157.2(2) . . . . ? B2 N2 C13A C14A -35.8(2) . . . . ? N2 C13A C14A C15A -152.9(3) . . . . ? N2 C13A C14A C19A 24.7(3) . . . . ? C19A C14A C15A C16A 0.7(4) . . . . ? C13A C14A C15A C16A 178.2(3) . . . . ? C14A C15A C16A C17A -0.6(4) . . . . ? C15A C16A C17A C18A 0.5(5) . . . . ? C16A C17A C18A C19A -0.4(5) . . . . ? C17A C18A C19A C14A 0.5(4) . . . . ? C17A C18A C19A B2 -179.2(3) . . . . ? C15A C14A C19A C18A -0.7(4) . . . . ? C13A C14A C19A C18A -178.4(2) . . . . ? C15A C14A C19A B2 179.1(2) . . . . ? C13A C14A C19A B2 1.4(3) . . . . ? B1 O1 B2 O2 -1.1(3) . . . . ? B1 O1 B2 C19A 142.6(2) . . . . ? B1 O1 B2 N2 -118.4(2) . . . . ? C18A C19A B2 O2 49.0(4) . . . . ? C14A C19A B2 O2 -130.7(3) . . . . ? C18A C19A B2 O1 -94.9(3) . . . . ? C14A C19A B2 O1 85.4(3) . . . . ? C18A C19A B2 N2 159.1(3) . . . . ? C14A C19A B2 N2 -20.7(3) . . . . ? C12A N2 B2 O2 36.8(2) . . . . ? C13A N2 B2 O2 152.9(2) . . . . ? C11A N2 B2 O2 -85.2(2) . . . . ? C12A N2 B2 O1 161.5(2) . . . . ? C13A N2 B2 O1 -82.4(2) . . . . ? C11A N2 B2 O1 39.5(3) . . . . ? C12A N2 B2 C19A -82.4(2) . . . . ? C13A N2 B2 C19A 33.7(2) . . . . ? C11A N2 B2 C19A 155.6(2) . . . . ? O1 B2 O2 B3 -7.9(3) . . . . ? C19A B2 O2 B3 -150.7(2) . . . . ? N2 B2 O2 B3 107.7(2) . . . . ? C7B Fe3 C1B C2B 160.6(2) . . . . ? C8B Fe3 C1B C2B 117.9(2) . . . . ? C4B Fe3 C1B C2B -80.7(2) . . . . ? C6B Fe3 C1B C2B -165.3(3) . . . . ? C5B Fe3 C1B C2B -118.9(2) . . . . ? C3B Fe3 C1B C2B -37.2(2) . . . . ? C10B Fe3 C1B C2B 44.5(5) . . . . ? C9B Fe3 C1B C2B 76.6(2) . . . . ? C2B Fe3 C1B C2B 0.0 . . . . ? C7B Fe3 C1B C5B -80.5(2) . . . . ? C8B Fe3 C1B C5B -123.3(2) . . . . ? C4B Fe3 C1B C5B 38.2(2) . . . . ? C6B Fe3 C1B C5B -46.4(3) . . . . ? C5B Fe3 C1B C5B 0.0 . . . . ? C3B Fe3 C1B C5B 81.6(2) . . . . ? C10B Fe3 C1B C5B 163.3(4) . . . . ? C9B Fe3 C1B C5B -164.5(2) . . . . ? C2B Fe3 C1B C5B 118.9(2) . . . . ? C7B Fe3 C1B C11B 40.1(3) . . . . ? C8B Fe3 C1B C11B -2.7(3) . . . . ? C4B Fe3 C1B C11B 158.8(3) . . . . ? C6B Fe3 C1B C11B 74.2(4) . . . . ? C5B Fe3 C1B C11B 120.6(3) . . . . ? C3B Fe3 C1B C11B -157.8(3) . . . . ? C10B Fe3 C1B C11B -76.1(5) . . . . ? C9B Fe3 C1B C11B -43.9(3) . . . . ? C2B Fe3 C1B C11B -120.5(3) . . . . ? C5B C1B C2B C3B -0.2(3) . . . . ? C11B C1B C2B C3B 179.6(2) . . . . ? Fe3 C1B C2B C3B 58.8(2) . . . . ? C5B C1B C2B Fe3 -59.0(2) . . . . ? C11B C1B C2B Fe3 120.8(3) . . . . ? Fe3 C1B C2B Fe3 0.0 . . . . ? C7B Fe3 C2B C3B -164.7(3) . . . . ? C8B Fe3 C2B C3B 159.2(2) . . . . ? C4B Fe3 C2B C3B -37.5(2) . . . . ? C6B Fe3 C2B C3B 38.9(5) . . . . ? C5B Fe3 C2B C3B -81.9(2) . . . . ? C3B Fe3 C2B C3B 0.0 . . . . ? C10B Fe3 C2B C3B 74.2(2) . . . . ? C9B Fe3 C2B C3B 116.2(2) . . . . ? C1B Fe3 C2B C3B -120.0(2) . . . . ? C7B Fe3 C2B C1B -44.7(4) . . . . ? C8B Fe3 C2B C1B -80.9(2) . . . . ? C4B Fe3 C2B C1B 82.5(2) . . . . ? C6B Fe3 C2B C1B 158.9(4) . . . . ? C5B Fe3 C2B C1B 38.1(2) . . . . ? C3B Fe3 C2B C1B 120.0(2) . . . . ? C10B Fe3 C2B C1B -165.8(2) . . . . ? C9B Fe3 C2B C1B -123.9(2) . . . . ? C1B Fe3 C2B C1B 0.0 . . . . ? C1B C2B C3B C4B 0.3(3) . . . . ? Fe3 C2B C3B C4B 59.3(2) . . . . ? C1B C2B C3B Fe3 -59.1(2) . . . . ? Fe3 C2B C3B Fe3 0.0 . . . . ? C7B Fe3 C3B C4B 40.6(4) . . . . ? C8B Fe3 C3B C4B -168.2(3) . . . . ? C4B Fe3 C3B C4B 0.0 . . . . ? C6B Fe3 C3B C4B 73.9(2) . . . . ? C5B Fe3 C3B C4B -38.0(2) . . . . ? C10B Fe3 C3B C4B 114.9(2) . . . . ? C9B Fe3 C3B C4B 157.7(2) . . . . ? C2B Fe3 C3B C4B -119.3(2) . . . . ? C1B Fe3 C3B C4B -82.0(2) . . . . ? C7B Fe3 C3B C2B 159.9(3) . . . . ? C8B Fe3 C3B C2B -48.9(3) . . . . ? C4B Fe3 C3B C2B 119.3(2) . . . . ? C6B Fe3 C3B C2B -166.7(2) . . . . ? C5B Fe3 C3B C2B 81.3(2) . . . . ? C10B Fe3 C3B C2B -125.7(2) . . . . ? C9B Fe3 C3B C2B -83.0(2) . . . . ? C2B Fe3 C3B C2B 0.0 . . . . ? C1B Fe3 C3B C2B 37.3(2) . . . . ? C2B C3B C4B C5B -0.3(3) . . . . ? Fe3 C3B C4B C5B 59.3(2) . . . . ? C2B C3B C4B Fe3 -59.6(2) . . . . ? Fe3 C3B C4B Fe3 0.0 . . . . ? C7B Fe3 C4B C3B -165.6(2) . . . . ? C8B Fe3 C4B C3B 164.4(4) . . . . ? C6B Fe3 C4B C3B -124.7(2) . . . . ? C5B Fe3 C4B C3B 119.4(3) . . . . ? C3B Fe3 C4B C3B 0.0 . . . . ? C10B Fe3 C4B C3B -83.2(2) . . . . ? C9B Fe3 C4B C3B -50.7(4) . . . . ? C2B Fe3 C4B C3B 37.6(2) . . . . ? C1B Fe3 C4B C3B 81.4(2) . . . . ? C7B Fe3 C4B C5B 75.0(2) . . . . ? C8B Fe3 C4B C5B 45.0(5) . . . . ? C6B Fe3 C4B C5B 115.9(2) . . . . ? C5B Fe3 C4B C5B 0.0 . . . . ? C3B Fe3 C4B C5B -119.4(3) . . . . ? C10B Fe3 C4B C5B 157.4(2) . . . . ? C9B Fe3 C4B C5B -170.1(3) . . . . ? C2B Fe3 C4B C5B -81.8(2) . . . . ? C1B Fe3 C4B C5B -38.0(2) . . . . ? C2B C1B C5B C4B 0.0(3) . . . . ? C11B C1B C5B C4B -179.8(3) . . . . ? Fe3 C1B C5B C4B -59.3(2) . . . . ? C2B C1B C5B Fe3 59.3(2) . . . . ? C11B C1B C5B Fe3 -120.5(3) . . . . ? Fe3 C1B C5B Fe3 0.0 . . . . ? C3B C4B C5B C1B 0.2(3) . . . . ? Fe3 C4B C5B C1B 59.8(2) . . . . ? C3B C4B C5B Fe3 -59.6(2) . . . . ? Fe3 C4B C5B Fe3 0.0 . . . . ? C7B Fe3 C5B C1B 117.2(2) . . . . ? C8B Fe3 C5B C1B 76.5(2) . . . . ? C4B Fe3 C5B C1B -118.8(3) . . . . ? C6B Fe3 C5B C1B 159.4(2) . . . . ? C3B Fe3 C5B C1B -81.5(2) . . . . ? C10B Fe3 C5B C1B -169.3(2) . . . . ? C9B Fe3 C5B C1B 47.0(5) . . . . ? C2B Fe3 C5B C1B -37.8(2) . . . . ? C1B Fe3 C5B C1B 0.0 . . . . ? C7B Fe3 C5B C4B -124.0(2) . . . . ? C8B Fe3 C5B C4B -164.7(2) . . . . ? C4B Fe3 C5B C4B 0.0 . . . . ? C6B Fe3 C5B C4B -81.8(2) . . . . ? C3B Fe3 C5B C4B 37.3(2) . . . . ? C10B Fe3 C5B C4B -50.5(4) . . . . ? C9B Fe3 C5B C4B 165.8(4) . . . . ? C2B Fe3 C5B C4B 81.0(2) . . . . ? C1B Fe3 C5B C4B 118.8(3) . . . . ? C7B Fe3 C6B C10B -119.3(3) . . . . ? C8B Fe3 C6B C10B -81.5(2) . . . . ? C4B Fe3 C6B C10B 116.6(2) . . . . ? C5B Fe3 C6B C10B 159.5(2) . . . . ? C3B Fe3 C6B C10B 76.1(2) . . . . ? C10B Fe3 C6B C10B 0.0 . . . . ? C9B Fe3 C6B C10B -37.6(2) . . . . ? C2B Fe3 C6B C10B 46.1(5) . . . . ? C1B Fe3 C6B C10B -167.5(2) . . . . ? C7B Fe3 C6B C7B 0.0 . . . . ? C8B Fe3 C6B C7B 37.9(2) . . . . ? C4B Fe3 C6B C7B -124.1(2) . . . . ? C5B Fe3 C6B C7B -81.2(2) . . . . ? C3B Fe3 C6B C7B -164.6(2) . . . . ? C10B Fe3 C6B C7B 119.3(3) . . . . ? C9B Fe3 C6B C7B 81.7(2) . . . . ? C2B Fe3 C6B C7B 165.5(4) . . . . ? C1B Fe3 C6B C7B -48.2(4) . . . . ? C10B C6B C7B C8B 0.0(4) . . . . ? Fe3 C6B C7B C8B -59.8(2) . . . . ? C10B C6B C7B Fe3 59.8(2) . . . . ? Fe3 C6B C7B Fe3 0.0 . . . . ? C8B Fe3 C7B C6B -118.9(3) . . . . ? C4B Fe3 C7B C6B 74.6(2) . . . . ? C6B Fe3 C7B C6B 0.0 . . . . ? C5B Fe3 C7B C6B 116.2(2) . . . . ? C3B Fe3 C7B C6B 43.8(5) . . . . ? C10B Fe3 C7B C6B -37.2(2) . . . . ? C9B Fe3 C7B C6B -81.2(2) . . . . ? C2B Fe3 C7B C6B -169.4(3) . . . . ? C1B Fe3 C7B C6B 158.6(2) . . . . ? C8B Fe3 C7B C8B 0.0 . . . . ? C4B Fe3 C7B C8B -166.5(2) . . . . ? C6B Fe3 C7B C8B 118.9(3) . . . . ? C5B Fe3 C7B C8B -124.9(2) . . . . ? C3B Fe3 C7B C8B 162.7(3) . . . . ? C10B Fe3 C7B C8B 81.7(2) . . . . ? C9B Fe3 C7B C8B 37.7(2) . . . . ? C2B Fe3 C7B C8B -50.5(4) . . . . ? C1B Fe3 C7B C8B -82.5(2) . . . . ? C6B C7B C8B C9B 0.0(4) . . . . ? Fe3 C7B C8B C9B -60.0(2) . . . . ? C6B C7B C8B Fe3 60.0(2) . . . . ? Fe3 C7B C8B Fe3 0.0 . . . . ? C7B Fe3 C8B C7B 0.0 . . . . ? C4B Fe3 C8B C7B 39.2(5) . . . . ? C6B Fe3 C8B C7B -37.8(2) . . . . ? C5B Fe3 C8B C7B 73.8(2) . . . . ? C3B Fe3 C8B C7B -166.5(3) . . . . ? C10B Fe3 C8B C7B -81.0(2) . . . . ? C9B Fe3 C8B C7B -119.1(3) . . . . ? C2B Fe3 C8B C7B 158.3(2) . . . . ? C1B Fe3 C8B C7B 115.8(2) . . . . ? C7B Fe3 C8B C9B 119.1(3) . . . . ? C4B Fe3 C8B C9B 158.2(4) . . . . ? C6B Fe3 C8B C9B 81.2(2) . . . . ? C5B Fe3 C8B C9B -167.1(2) . . . . ? C3B Fe3 C8B C9B -47.5(4) . . . . ? C10B Fe3 C8B C9B 38.1(2) . . . . ? C9B Fe3 C8B C9B 0.0 . . . . ? C2B Fe3 C8B C9B -82.6(2) . . . . ? C1B Fe3 C8B C9B -125.1(2) . . . . ? C7B C8B C9B C10B 0.0(3) . . . . ? Fe3 C8B C9B C10B -59.5(2) . . . . ? C7B C8B C9B Fe3 59.5(2) . . . . ? Fe3 C8B C9B Fe3 0.0 . . . . ? C7B Fe3 C9B C8B -37.8(2) . . . . ? C8B Fe3 C9B C8B 0.0 . . . . ? C4B Fe3 C9B C8B -164.4(3) . . . . ? C6B Fe3 C9B C8B -81.6(2) . . . . ? C5B Fe3 C9B C8B 38.2(5) . . . . ? C3B Fe3 C9B C8B 159.7(2) . . . . ? C10B Fe3 C9B C8B -118.6(3) . . . . ? C2B Fe3 C9B C8B 116.7(2) . . . . ? C1B Fe3 C9B C8B 74.6(2) . . . . ? C7B Fe3 C9B C10B 80.8(2) . . . . ? C8B Fe3 C9B C10B 118.6(3) . . . . ? C4B Fe3 C9B C10B -45.8(4) . . . . ? C6B Fe3 C9B C10B 37.0(2) . . . . ? C5B Fe3 C9B C10B 156.8(4) . . . . ? C3B Fe3 C9B C10B -81.7(2) . . . . ? C10B Fe3 C9B C10B 0.0 . . . . ? C2B Fe3 C9B C10B -124.7(2) . . . . ? C1B Fe3 C9B C10B -166.8(2) . . . . ? C7B C6B C10B C9B 0.0(4) . . . . ? Fe3 C6B C10B C9B 59.2(2) . . . . ? C7B C6B C10B Fe3 -59.2(2) . . . . ? Fe3 C6B C10B Fe3 0.0 . . . . ? C8B C9B C10B C6B 0.0(3) . . . . ? Fe3 C9B C10B C6B -59.2(2) . . . . ? C8B C9B C10B Fe3 59.2(2) . . . . ? Fe3 C9B C10B Fe3 0.0 . . . . ? C7B Fe3 C10B C6B 37.7(2) . . . . ? C8B Fe3 C10B C6B 81.7(2) . . . . ? C4B Fe3 C10B C6B -80.6(2) . . . . ? C6B Fe3 C10B C6B 0.0 . . . . ? C5B Fe3 C10B C6B -44.8(4) . . . . ? C3B Fe3 C10B C6B -123.2(2) . . . . ? C9B Fe3 C10B C6B 119.7(3) . . . . ? C2B Fe3 C10B C6B -164.4(2) . . . . ? C1B Fe3 C10B C6B 160.9(4) . . . . ? C7B Fe3 C10B C9B -82.0(2) . . . . ? C8B Fe3 C10B C9B -38.0(2) . . . . ? C4B Fe3 C10B C9B 159.7(2) . . . . ? C6B Fe3 C10B C9B -119.7(3) . . . . ? C5B Fe3 C10B C9B -164.5(3) . . . . ? C3B Fe3 C10B C9B 117.1(2) . . . . ? C9B Fe3 C10B C9B 0.0 . . . . ? C2B Fe3 C10B C9B 75.9(2) . . . . ? C1B Fe3 C10B C9B 41.2(5) . . . . ? C2B C1B C11B N3 92.9(3) . . . . ? C5B C1B C11B N3 -87.4(3) . . . . ? Fe3 C1B C11B N3 -177.0(2) . . . . ? C1B C11B N3 C12B -54.6(3) . . . . ? C1B C11B N3 C13B 68.3(3) . . . . ? C1B C11B N3 B3 -176.6(2) . . . . ? C12B N3 C13B C14B -82.4(2) . . . . ? C11B N3 C13B C14B 154.1(2) . . . . ? B3 N3 C13B C14B 34.3(2) . . . . ? N3 C13B C14B C19B -19.9(3) . . . . ? N3 C13B C14B C15B 160.0(2) . . . . ? C19B C14B C15B C16B 3.0(4) . . . . ? C13B C14B C15B C16B -176.9(2) . . . . ? C14B C15B C16B C17B -0.6(4) . . . . ? C15B C16B C17B C18B -1.2(4) . . . . ? C16B C17B C18B C19B 0.6(4) . . . . ? C17B C18B C19B C14B 1.6(4) . . . . ? C17B C18B C19B B3 -175.1(2) . . . . ? C15B C14B C19B C18B -3.5(4) . . . . ? C13B C14B C19B C18B 176.4(2) . . . . ? C15B C14B C19B B3 173.9(2) . . . . ? C13B C14B C19B B3 -6.2(3) . . . . ? B2 O2 B3 O3 19.4(3) . . . . ? B2 O2 B3 C19B -121.1(3) . . . . ? B2 O2 B3 N3 138.8(2) . . . . ? C18B C19B B3 O3 -45.2(4) . . . . ? C14B C19B B3 O3 137.9(2) . . . . ? C18B C19B B3 O2 94.5(3) . . . . ? C14B C19B B3 O2 -82.4(3) . . . . ? C18B C19B B3 N3 -158.8(3) . . . . ? C14B C19B B3 N3 24.3(2) . . . . ? C12B N3 B3 O3 -39.2(3) . . . . ? C11B N3 B3 O3 83.6(2) . . . . ? C13B N3 B3 O3 -155.9(2) . . . . ? C12B N3 B3 O2 -163.6(2) . . . . ? C11B N3 B3 O2 -40.8(3) . . . . ? C13B N3 B3 O2 79.7(2) . . . . ? C12B N3 B3 C19B 82.0(2) . . . . ? C11B N3 B3 C19B -155.2(2) . . . . ? C13B N3 B3 C19B -34.7(2) . . . . ? O1 B1 O3 B3 14.4(3) . . . . ? C19 B1 O3 B3 -127.3(2) . . . . ? N1 B1 O3 B3 130.0(2) . . . . ? O2 B3 O3 B1 -22.6(3) . . . . ? C19B B3 O3 B1 115.7(3) . . . . ? N3 B3 O3 B1 -139.4(2) . . . . ? _refine_diff_density_max 0.709 _refine_diff_density_min -0.707 _refine_diff_density_rms 0.084 #===END data_B107457A-14 _database_code_CSD 169153 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C27 H36 B3 N3 O3' _chemical_formula_weight 483.02 _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' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 8.9765(3) _cell_length_b 14.6975(4) _cell_length_c 19.6627(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2594.14(14) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour colourless _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.237 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1032 _exptl_absorpt_coefficient_mu 0.078 _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(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 17671 _diffrn_reflns_av_R_equivalents 0.0827 _diffrn_reflns_av_sigmaI/netI 0.0622 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.73 _diffrn_reflns_theta_max 29.66 _reflns_number_total 3843 _reflns_number_observed 2908 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'SMART (Siemens, 1995)' _computing_cell_refinement 'SMART (Siemens, 1995)' _computing_data_reduction 'SMART (Siemens, 1995)' _computing_structure_solution 'Siemens SHELXTL PC version 5.3 (Sheldrick, 1994)' _computing_structure_refinement 'Siemens SHELXTL PC version 5.3 (Sheldrick, 1994)' _computing_molecular_graphics 'SHELXTL' _computing_publication_material 'SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 5 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^)+(0.0297P)^2^+1.7408P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 5.03(177) _refine_ls_number_reflns 3838 _refine_ls_number_parameters 325 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0952 _refine_ls_R_factor_obs 0.0592 _refine_ls_wR_factor_all 0.1260 _refine_ls_wR_factor_obs 0.1036 _refine_ls_goodness_of_fit_all 1.193 _refine_ls_goodness_of_fit_obs 1.153 _refine_ls_restrained_S_all 1.204 _refine_ls_restrained_S_obs 1.153 _refine_ls_shift/esd_max -0.002 _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 B1 B -0.1588(4) 0.4971(3) 0.1738(2) 0.0167(8) Uani 1 d . . O1 O -0.0327(2) 0.53992(15) 0.15203(12) 0.0185(5) Uani 1 d . . B2 B 0.0678(4) 0.4956(3) 0.1044(2) 0.0165(8) Uani 1 d . . O2 O 0.0151(2) 0.41397(15) 0.07506(11) 0.0170(5) Uani 1 d . . B3 B -0.1163(4) 0.3691(3) 0.0961(2) 0.0169(8) Uani 1 d . . O3 O -0.1983(2) 0.41330(15) 0.15075(11) 0.0163(5) Uani 1 d . . C1 C -0.2689(4) 0.5510(2) 0.2216(2) 0.0175(7) Uani 1 d . . C2 C -0.3631(4) 0.5093(2) 0.2705(2) 0.0184(7) Uani 1 d . . C3 C -0.3500(4) 0.4085(2) 0.2840(2) 0.0211(7) Uani 1 d . . H31 H -0.4264(4) 0.3902(2) 0.3177(2) 0.025 Uiso 1 calc R . H32 H -0.3696(4) 0.3747(2) 0.2414(2) 0.025 Uiso 1 calc R . N1 N -0.2025(3) 0.3841(2) 0.30966(14) 0.0217(6) Uani 1 d . . C4 C -0.1888(5) 0.4091(2) 0.3814(2) 0.0287(8) Uani 1 d . . H41 H -0.2008(5) 0.4751(2) 0.3862(2) 0.034 Uiso 1 calc R . H42 H -0.0903(5) 0.3911(2) 0.3982(2) 0.034 Uiso 1 calc R . H43 H -0.2660(5) 0.3779(2) 0.4078(2) 0.034 Uiso 1 calc R . C5 C -0.1765(6) 0.2865(2) 0.3018(2) 0.0372(11) Uani 1 d . . H51 H -0.0790(6) 0.2708(2) 0.3209(2) 0.045 Uiso 1 calc R . H52 H -0.1787(6) 0.2706(2) 0.2534(2) 0.045 Uiso 1 calc R . H53 H -0.2545(6) 0.2526(2) 0.3258(2) 0.045 Uiso 1 calc R . C6 C -0.4665(4) 0.5616(2) 0.3058(2) 0.0227(8) Uani 1 d . . H6 H -0.5286(4) 0.5333(2) 0.3387(2) 0.027 Uiso 1 calc R . C7 C -0.4811(4) 0.6548(3) 0.2940(2) 0.0263(8) Uani 1 d . . H7 H -0.5539(4) 0.6892(3) 0.3178(2) 0.032 Uiso 1 calc R . C8 C -0.3882(4) 0.6966(3) 0.2472(2) 0.0253(8) Uani 1 d . . H8 H -0.3960(4) 0.7601(3) 0.2390(2) 0.030 Uiso 1 calc R . C9 C -0.2830(4) 0.6448(2) 0.2121(2) 0.0209(7) Uani 1 d . . H9 H -0.2188(4) 0.6744(2) 0.1806(2) 0.025 Uiso 1 calc R . C10 C 0.1522(4) 0.5663(2) 0.0547(2) 0.0189(7) Uani 1 d . . C11 C 0.2893(4) 0.5941(2) 0.0816(2) 0.0195(7) Uani 1 d . . C12 C 0.3185(4) 0.5536(2) 0.1511(2) 0.0230(7) Uani 1 d . . H121 H 0.4255(4) 0.5389(2) 0.1567(2) 0.028 Uiso 1 calc R . H122 H 0.2887(4) 0.5966(2) 0.1874(2) 0.028 Uiso 1 calc R . N2 N 0.2259(3) 0.4690(2) 0.15393(14) 0.0174(6) Uani 1 d . . C13 C 0.1898(4) 0.4433(2) 0.2248(2) 0.0236(8) Uani 1 d . . H131 H 0.1402(4) 0.4943(2) 0.2475(2) 0.028 Uiso 1 calc R . H132 H 0.2818(4) 0.4282(2) 0.2491(2) 0.028 Uiso 1 calc R . H133 H 0.1235(4) 0.3903(2) 0.2247(2) 0.028 Uiso 1 calc R . C14 C 0.3085(4) 0.3928(2) 0.1211(2) 0.0209(7) Uani 1 d . . H141 H 0.3231(4) 0.4065(2) 0.0728(2) 0.025 Uiso 1 calc R . H142 H 0.2510(4) 0.3365(2) 0.1258(2) 0.025 Uiso 1 calc R . H143 H 0.4055(4) 0.3855(2) 0.1433(2) 0.025 Uiso 1 calc R . C15 C 0.3832(4) 0.6546(2) 0.0480(2) 0.0284(9) Uani 1 d . . H15 H 0.4762(4) 0.6717(2) 0.0671(2) 0.034 Uiso 1 calc R . C16 C 0.3372(5) 0.6893(2) -0.0143(2) 0.0314(9) Uani 1 d . . H16 H 0.3992(5) 0.7310(2) -0.0380(2) 0.038 Uiso 1 calc R . C17 C 0.2018(5) 0.6636(2) -0.0423(2) 0.0278(8) Uani 1 d . . H17 H 0.1712(5) 0.6879(2) -0.0848(2) 0.033 Uiso 1 calc R . C18 C 0.1110(4) 0.6024(2) -0.0082(2) 0.0227(8) Uani 1 d . . H18 H 0.0189(4) 0.5847(2) -0.0280(2) 0.027 Uiso 1 calc R . C19 C -0.1123(4) 0.2602(2) 0.1043(2) 0.0155(7) Uani 1 d . . C20 C -0.2288(4) 0.2181(2) 0.0692(2) 0.0161(7) Uani 1 d . . C21 C -0.3326(4) 0.2861(2) 0.0363(2) 0.0180(7) Uani 1 d . . H211 H -0.3679(4) 0.2634(2) -0.0083(2) 0.022 Uiso 1 calc R . H212 H -0.4201(4) 0.2977(2) 0.0658(2) 0.022 Uiso 1 calc R . N3 N -0.2419(3) 0.3712(2) 0.02768(13) 0.0160(6) Uani 1 d . . C22 C -0.1605(4) 0.3657(2) -0.0379(2) 0.0188(7) Uani 1 d . . H221 H -0.0996(4) 0.3103(2) -0.0387(2) 0.023 Uiso 1 calc R . H222 H -0.0960(4) 0.4191(2) -0.0428(2) 0.023 Uiso 1 calc R . H223 H -0.2322(4) 0.3640(2) -0.0755(2) 0.023 Uiso 1 calc R . C23 C -0.3375(4) 0.4540(2) 0.0272(2) 0.0198(7) Uani 1 d . . H231 H -0.3907(4) 0.4587(2) 0.0706(2) 0.024 Uiso 1 calc R . H232 H -0.4096(4) 0.4498(2) -0.0101(2) 0.024 Uiso 1 calc R . H233 H -0.2750(4) 0.5081(2) 0.0209(2) 0.024 Uiso 1 calc R . C24 C -0.0170(4) 0.2042(2) 0.1421(2) 0.0185(7) Uani 1 d . . H24 H 0.0616(4) 0.2308(2) 0.1677(2) 0.022 Uiso 1 calc R . C25 C -0.0359(4) 0.1104(2) 0.1427(2) 0.0225(7) Uani 1 d . . H25 H 0.0286(4) 0.0733(2) 0.1692(2) 0.027 Uiso 1 calc R . C26 C -0.1494(4) 0.0705(2) 0.1045(2) 0.0208(7) Uani 1 d . . H26 H -0.1602(4) 0.0062(2) 0.1041(2) 0.025 Uiso 1 calc R . C27 C -0.2461(4) 0.1239(2) 0.0673(2) 0.0203(7) Uani 1 d . . H27 H -0.3229(4) 0.0969(2) 0.0408(2) 0.024 Uiso 1 calc R . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B1 0.018(2) 0.019(2) 0.014(2) 0.0003(14) -0.0020(15) 0.006(2) O1 0.0142(11) 0.0175(11) 0.0237(12) -0.0027(10) 0.0031(10) -0.0006(10) B2 0.015(2) 0.019(2) 0.016(2) -0.0020(15) -0.0019(14) 0.0003(15) O2 0.0148(11) 0.0194(11) 0.0169(11) -0.0029(9) 0.0017(10) -0.0025(9) B3 0.018(2) 0.018(2) 0.015(2) -0.0043(14) -0.0009(14) -0.002(2) O3 0.0145(11) 0.0191(11) 0.0154(11) -0.0032(9) 0.0023(9) -0.0033(9) C1 0.014(2) 0.023(2) 0.0156(15) -0.0036(13) 0.0000(13) -0.0002(13) C2 0.015(2) 0.025(2) 0.016(2) -0.0047(13) -0.0018(14) -0.0025(14) C3 0.022(2) 0.023(2) 0.018(2) -0.0029(14) 0.0018(14) -0.0033(15) N1 0.027(2) 0.0175(14) 0.0203(14) -0.0004(11) 0.0033(13) 0.0013(13) C4 0.036(2) 0.026(2) 0.024(2) 0.002(2) -0.004(2) 0.001(2) C5 0.059(3) 0.024(2) 0.028(2) 0.001(2) 0.010(2) 0.008(2) C6 0.018(2) 0.034(2) 0.017(2) -0.0055(15) 0.0015(14) 0.000(2) C7 0.023(2) 0.035(2) 0.021(2) -0.012(2) -0.0018(15) 0.007(2) C8 0.027(2) 0.022(2) 0.027(2) -0.0039(15) -0.003(2) 0.009(2) C9 0.018(2) 0.023(2) 0.022(2) -0.0016(14) -0.0005(14) 0.0036(14) C10 0.017(2) 0.014(2) 0.025(2) -0.0042(13) 0.0043(14) -0.0002(13) C11 0.020(2) 0.0131(15) 0.025(2) -0.0049(13) 0.0040(14) -0.0013(14) C12 0.022(2) 0.019(2) 0.028(2) -0.0055(15) -0.003(2) -0.0056(14) N2 0.0162(14) 0.0186(14) 0.0175(14) -0.0039(11) 0.0011(12) -0.0013(11) C13 0.024(2) 0.029(2) 0.018(2) 0.0018(15) 0.000(2) 0.003(2) C14 0.018(2) 0.020(2) 0.025(2) -0.0036(14) 0.0018(15) 0.0048(14) C15 0.027(2) 0.022(2) 0.037(2) -0.007(2) 0.008(2) -0.006(2) C16 0.039(2) 0.020(2) 0.036(2) 0.004(2) 0.014(2) -0.002(2) C17 0.036(2) 0.021(2) 0.027(2) 0.0034(15) 0.005(2) 0.005(2) C18 0.024(2) 0.020(2) 0.023(2) -0.0001(14) 0.0010(15) 0.000(2) C19 0.015(2) 0.021(2) 0.0107(14) -0.0021(12) 0.0023(12) -0.0022(13) C20 0.016(2) 0.019(2) 0.0127(15) -0.0019(13) 0.0030(13) -0.0005(13) C21 0.015(2) 0.021(2) 0.018(2) -0.0015(13) 0.0017(14) -0.0059(14) N3 0.0153(13) 0.0180(13) 0.0147(13) -0.0005(11) 0.0015(11) -0.0005(11) C22 0.015(2) 0.027(2) 0.0141(15) 0.0001(13) 0.0030(13) 0.0010(14) C23 0.018(2) 0.020(2) 0.022(2) 0.0017(13) -0.0012(15) 0.0047(14) C24 0.018(2) 0.021(2) 0.016(2) 0.0009(13) 0.0010(14) -0.0021(14) C25 0.024(2) 0.024(2) 0.019(2) 0.0057(14) 0.0021(15) 0.001(2) C26 0.023(2) 0.015(2) 0.024(2) -0.0024(13) 0.0075(15) -0.0027(14) C27 0.018(2) 0.024(2) 0.019(2) -0.0040(14) 0.0027(14) -0.0037(14) _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 B1 O3 1.360(4) . ? B1 O1 1.363(4) . ? B1 C1 1.577(5) . ? O1 B2 1.454(4) . ? B2 O2 1.413(4) . ? B2 C10 1.615(5) . ? B2 N2 1.765(4) . ? O2 B3 1.413(4) . ? B3 O3 1.455(4) . ? B3 C19 1.609(5) . ? B3 N3 1.756(4) . ? C1 C9 1.397(5) . ? C1 C2 1.420(5) . ? C2 C6 1.391(5) . ? C2 C3 1.510(5) . ? C3 N1 1.462(5) . ? N1 C5 1.461(4) . ? N1 C4 1.463(4) . ? C6 C7 1.395(5) . ? C7 C8 1.386(5) . ? C8 C9 1.395(5) . ? C10 C18 1.396(5) . ? C10 C11 1.400(5) . ? C11 C15 1.392(5) . ? C11 C12 1.514(5) . ? C12 N2 1.498(4) . ? N2 C13 1.479(4) . ? N2 C14 1.489(4) . ? C15 C16 1.389(5) . ? C16 C17 1.386(6) . ? C17 C18 1.387(5) . ? C19 C20 1.398(4) . ? C19 C24 1.400(4) . ? C20 C27 1.394(5) . ? C20 C21 1.511(5) . ? C21 N3 1.502(4) . ? N3 C22 1.484(4) . ? N3 C23 1.490(4) . ? C24 C25 1.390(5) . ? C25 C26 1.395(5) . ? C26 C27 1.381(5) . ? 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 B1 O1 122.0(3) . . ? O3 B1 C1 119.3(3) . . ? O1 B1 C1 118.4(3) . . ? B1 O1 B2 120.7(3) . . ? O2 B2 O1 115.8(3) . . ? O2 B2 C10 117.1(3) . . ? O1 B2 C10 113.1(3) . . ? O2 B2 N2 107.8(3) . . ? O1 B2 N2 104.1(2) . . ? C10 B2 N2 95.7(2) . . ? B3 O2 B2 123.7(3) . . ? O2 B3 O3 115.5(3) . . ? O2 B3 C19 118.3(3) . . ? O3 B3 C19 112.4(3) . . ? O2 B3 N3 107.7(2) . . ? O3 B3 N3 103.5(2) . . ? C19 B3 N3 96.2(2) . . ? B1 O3 B3 121.2(3) . . ? C9 C1 C2 117.6(3) . . ? C9 C1 B1 118.2(3) . . ? C2 C1 B1 124.0(3) . . ? C6 C2 C1 119.8(3) . . ? C6 C2 C3 120.5(3) . . ? C1 C2 C3 119.8(3) . . ? N1 C3 C2 111.8(3) . . ? C5 N1 C3 110.4(3) . . ? C5 N1 C4 109.6(3) . . ? C3 N1 C4 110.3(3) . . ? C2 C6 C7 121.5(3) . . ? C8 C7 C6 119.3(3) . . ? C7 C8 C9 119.6(3) . . ? C8 C9 C1 122.2(3) . . ? C18 C10 C11 117.2(3) . . ? C18 C10 B2 131.0(3) . . ? C11 C10 B2 111.8(3) . . ? C15 C11 C10 122.7(3) . . ? C15 C11 C12 125.1(3) . . ? C10 C11 C12 112.2(3) . . ? N2 C12 C11 105.3(3) . . ? C13 N2 C14 109.0(3) . . ? C13 N2 C12 111.6(3) . . ? C14 N2 C12 109.4(3) . . ? C13 N2 B2 113.6(2) . . ? C14 N2 B2 109.2(2) . . ? C12 N2 B2 104.0(2) . . ? C16 C15 C11 118.2(4) . . ? C17 C16 C15 120.7(4) . . ? C16 C17 C18 120.0(4) . . ? C17 C18 C10 121.2(3) . . ? C20 C19 C24 117.3(3) . . ? C20 C19 B3 112.0(3) . . ? C24 C19 B3 130.6(3) . . ? C27 C20 C19 122.5(3) . . ? C27 C20 C21 125.2(3) . . ? C19 C20 C21 112.3(3) . . ? N3 C21 C20 105.3(3) . . ? C22 N3 C23 108.8(2) . . ? C22 N3 C21 108.7(2) . . ? C23 N3 C21 111.7(2) . . ? C22 N3 B3 110.4(2) . . ? C23 N3 B3 112.8(2) . . ? C21 N3 B3 104.3(2) . . ? C25 C24 C19 120.9(3) . . ? C24 C25 C26 120.1(3) . . ? C27 C26 C25 120.4(3) . . ? C26 C27 C20 118.7(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O3 B1 O1 B2 -2.0(5) . . . . ? C1 B1 O1 B2 -176.0(3) . . . . ? B1 O1 B2 O2 9.4(4) . . . . ? B1 O1 B2 C10 148.7(3) . . . . ? B1 O1 B2 N2 -108.7(3) . . . . ? O1 B2 O2 B3 -8.7(4) . . . . ? C10 B2 O2 B3 -146.3(3) . . . . ? N2 B2 O2 B3 107.3(3) . . . . ? B2 O2 B3 O3 0.8(4) . . . . ? B2 O2 B3 C19 -136.7(3) . . . . ? B2 O2 B3 N3 115.8(3) . . . . ? O1 B1 O3 B3 -6.7(5) . . . . ? C1 B1 O3 B3 167.2(3) . . . . ? O2 B3 O3 B1 7.2(4) . . . . ? C19 B3 O3 B1 147.2(3) . . . . ? N3 B3 O3 B1 -110.2(3) . . . . ? O3 B1 C1 C9 -140.7(3) . . . . ? O1 B1 C1 C9 33.4(5) . . . . ? O3 B1 C1 C2 34.5(5) . . . . ? O1 B1 C1 C2 -151.3(3) . . . . ? C9 C1 C2 C6 1.3(5) . . . . ? B1 C1 C2 C6 -173.9(3) . . . . ? C9 C1 C2 C3 -178.6(3) . . . . ? B1 C1 C2 C3 6.1(5) . . . . ? C6 C2 C3 N1 -118.3(3) . . . . ? C1 C2 C3 N1 61.6(4) . . . . ? C2 C3 N1 C5 -162.0(3) . . . . ? C2 C3 N1 C4 76.7(3) . . . . ? C1 C2 C6 C7 0.4(5) . . . . ? C3 C2 C6 C7 -179.7(3) . . . . ? C2 C6 C7 C8 -1.5(5) . . . . ? C6 C7 C8 C9 0.8(5) . . . . ? C7 C8 C9 C1 1.0(5) . . . . ? C2 C1 C9 C8 -2.0(5) . . . . ? B1 C1 C9 C8 173.5(3) . . . . ? O2 B2 C10 C18 50.4(5) . . . . ? O1 B2 C10 C18 -88.2(4) . . . . ? N2 B2 C10 C18 163.8(3) . . . . ? O2 B2 C10 C11 -129.6(3) . . . . ? O1 B2 C10 C11 91.8(3) . . . . ? N2 B2 C10 C11 -16.2(3) . . . . ? C18 C10 C11 C15 -0.3(5) . . . . ? B2 C10 C11 C15 179.7(3) . . . . ? C18 C10 C11 C12 177.6(3) . . . . ? B2 C10 C11 C12 -2.4(4) . . . . ? C15 C11 C12 N2 -158.2(3) . . . . ? C10 C11 C12 N2 23.9(4) . . . . ? C11 C12 N2 C13 -155.5(3) . . . . ? C11 C12 N2 C14 83.9(3) . . . . ? C11 C12 N2 B2 -32.6(3) . . . . ? O2 B2 N2 C13 -88.2(3) . . . . ? O1 B2 N2 C13 35.3(3) . . . . ? C10 B2 N2 C13 150.9(3) . . . . ? O2 B2 N2 C14 33.6(3) . . . . ? O1 B2 N2 C14 157.1(2) . . . . ? C10 B2 N2 C14 -87.3(3) . . . . ? O2 B2 N2 C12 150.3(3) . . . . ? O1 B2 N2 C12 -86.2(3) . . . . ? C10 B2 N2 C12 29.4(3) . . . . ? C10 C11 C15 C16 0.7(5) . . . . ? C12 C11 C15 C16 -176.9(3) . . . . ? C11 C15 C16 C17 -0.4(5) . . . . ? C15 C16 C17 C18 -0.3(5) . . . . ? C16 C17 C18 C10 0.8(5) . . . . ? C11 C10 C18 C17 -0.4(5) . . . . ? B2 C10 C18 C17 179.6(3) . . . . ? O2 B3 C19 C20 -128.5(3) . . . . ? O3 B3 C19 C20 92.8(3) . . . . ? N3 B3 C19 C20 -14.6(3) . . . . ? O2 B3 C19 C24 54.3(5) . . . . ? O3 B3 C19 C24 -84.4(4) . . . . ? N3 B3 C19 C24 168.2(3) . . . . ? C24 C19 C20 C27 -4.1(5) . . . . ? B3 C19 C20 C27 178.2(3) . . . . ? C24 C19 C20 C21 174.2(3) . . . . ? B3 C19 C20 C21 -3.4(4) . . . . ? C27 C20 C21 N3 -158.3(3) . . . . ? C19 C20 C21 N3 23.5(3) . . . . ? C20 C21 N3 C22 86.7(3) . . . . ? C20 C21 N3 C23 -153.3(3) . . . . ? C20 C21 N3 B3 -31.1(3) . . . . ? O2 B3 N3 C22 33.3(3) . . . . ? O3 B3 N3 C22 156.1(3) . . . . ? C19 B3 N3 C22 -89.1(3) . . . . ? O2 B3 N3 C23 -88.7(3) . . . . ? O3 B3 N3 C23 34.1(3) . . . . ? C19 B3 N3 C23 148.9(3) . . . . ? O2 B3 N3 C21 149.9(3) . . . . ? O3 B3 N3 C21 -87.3(3) . . . . ? C19 B3 N3 C21 27.5(3) . . . . ? C20 C19 C24 C25 1.7(5) . . . . ? B3 C19 C24 C25 178.8(3) . . . . ? C19 C24 C25 C26 1.1(5) . . . . ? C24 C25 C26 C27 -1.7(5) . . . . ? C25 C26 C27 C20 -0.6(5) . . . . ? C19 C20 C27 C26 3.6(5) . . . . ? C21 C20 C27 C26 -174.5(3) . . . . ? _refine_diff_density_max 0.295 _refine_diff_density_min -0.270 _refine_diff_density_rms 0.068 #===END data_B107457A-15 _database_code_CSD 169154 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C14 H22 B N O2' _chemical_formula_weight 247.14 _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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21 / 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 9.07710(10) _cell_length_b 12.1030(2) _cell_length_c 12.89690(10) _cell_angle_alpha 90.00 _cell_angle_beta 103.6670(10) _cell_angle_gamma 90.00 _cell_volume 1376.74(3) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour colourless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.192 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 536 _exptl_absorpt_coefficient_mu 0.077 _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(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 9135 _diffrn_reflns_av_R_equivalents 0.0506 _diffrn_reflns_av_sigmaI/netI 0.0447 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.31 _diffrn_reflns_theta_max 29.61 _reflns_number_total 3510 _reflns_number_observed 2729 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'SMART (Siemens, 1995)' _computing_cell_refinement 'SAINT (Siemens, 1995)' _computing_data_reduction 'SAINT (Siemens, 1995)' _computing_structure_solution 'Siemens SHELXTL PC version 5.3 (Sheldrick, 1994)' _computing_structure_refinement 'Siemens SHELXTL PC version 5.3 (Sheldrick, 1994)' _computing_molecular_graphics 'SHELXTL' _computing_publication_material 'SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 4 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^)+(0.0280P)^2^+0.9557P] 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 3506 _refine_ls_number_parameters 163 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0769 _refine_ls_R_factor_obs 0.0528 _refine_ls_wR_factor_all 0.1246 _refine_ls_wR_factor_obs 0.1067 _refine_ls_goodness_of_fit_all 1.136 _refine_ls_goodness_of_fit_obs 1.115 _refine_ls_restrained_S_all 1.142 _refine_ls_restrained_S_obs 1.115 _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 O1 O 0.86478(12) 0.78447(9) 0.24546(9) 0.0173(2) Uani 1 d . . O2 O 0.79503(12) 0.96813(9) 0.29796(9) 0.0208(3) Uani 1 d . . N N 0.71114(15) 0.79568(11) 0.38944(10) 0.0178(3) Uani 1 d . . C1 C 0.6107(2) 0.70099(14) 0.34313(13) 0.0222(3) Uani 1 d . . H11 H 0.5432(2) 0.68045(14) 0.39014(13) 0.027 Uiso 1 calc R . H12 H 0.6718(2) 0.63572(14) 0.33348(13) 0.027 Uiso 1 calc R . C2 C 0.5195(2) 0.74253(14) 0.23672(13) 0.0200(3) Uani 1 d . . C3 C 0.5892(2) 0.83251(13) 0.19955(12) 0.0181(3) Uani 1 d . . B B 0.7546(2) 0.85538(15) 0.27535(14) 0.0168(3) Uani 1 d . . C4 C 0.5126(2) 0.8829(2) 0.10493(13) 0.0229(4) Uani 1 d . . H4 H 0.5562(2) 0.9452(2) 0.07856(13) 0.028 Uiso 1 calc R . C5 C 0.3725(2) 0.8426(2) 0.04874(14) 0.0289(4) Uani 1 d . . H5 H 0.3204(2) 0.8780(2) -0.01515(14) 0.035 Uiso 1 calc R . C6 C 0.3090(2) 0.7507(2) 0.08591(15) 0.0304(4) Uani 1 d . . H6 H 0.2150(2) 0.7223(2) 0.04609(15) 0.036 Uiso 1 calc R . C7 C 0.3820(2) 0.6998(2) 0.18112(14) 0.0263(4) Uani 1 d . . H7 H 0.3385(2) 0.6374(2) 0.20721(14) 0.032 Uiso 1 calc R . C8 C 0.6243(2) 0.87624(15) 0.43896(13) 0.0236(4) Uani 1 d . . H81 H 0.5320(2) 0.89799(15) 0.38658(13) 0.028 Uiso 1 calc R . H82 H 0.6869(2) 0.94171(15) 0.46224(13) 0.028 Uiso 1 calc R . H83 H 0.5968(2) 0.84201(15) 0.50066(13) 0.028 Uiso 1 calc R . C9 C 0.8431(2) 0.7571(2) 0.47239(13) 0.0243(4) Uani 1 d . . H91 H 0.9007(2) 0.7031(2) 0.44131(13) 0.029 Uiso 1 calc R . H92 H 0.8076(2) 0.7226(2) 0.53079(13) 0.029 Uiso 1 calc R . H93 H 0.9083(2) 0.8202(2) 0.50000(13) 0.029 Uiso 1 calc R . C10 C 1.0204(2) 0.81522(13) 0.26959(13) 0.0187(3) Uani 1 d . . H101 H 1.0711(2) 0.77658(13) 0.21993(13) 0.022 Uiso 1 calc R . H102 H 1.0689(2) 0.79050(13) 0.34287(13) 0.022 Uiso 1 calc R . C11 C 1.0446(2) 0.93950(13) 0.26145(12) 0.0184(3) Uani 1 d . . C12 C 0.9923(2) 0.9798(2) 0.14620(13) 0.0256(4) Uani 1 d . . H121 H 1.0055(2) 1.0600(2) 0.14389(13) 0.031 Uiso 1 calc R . H122 H 0.8850(2) 0.9613(2) 0.11864(13) 0.031 Uiso 1 calc R . H123 H 1.0528(2) 0.9438(2) 0.10221(13) 0.031 Uiso 1 calc R . C13 C 1.2127(2) 0.9663(2) 0.30467(14) 0.0258(4) Uani 1 d . . H131 H 1.2270(2) 1.0466(2) 0.30662(14) 0.031 Uiso 1 calc R . H132 H 1.2718(2) 0.9332(2) 0.25815(14) 0.031 Uiso 1 calc R . H133 H 1.2471(2) 0.9362(2) 0.37692(14) 0.031 Uiso 1 calc R . C14 C 0.9509(2) 0.99572(13) 0.33039(13) 0.0200(3) Uani 1 d . . H141 H 0.9902(2) 0.97338(13) 0.40570(13) 0.024 Uiso 1 calc R . H142 H 0.9624(2) 1.07681(13) 0.32611(13) 0.024 Uiso 1 calc R . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0159(5) 0.0170(5) 0.0197(5) -0.0025(4) 0.0057(4) -0.0017(4) O2 0.0181(6) 0.0156(6) 0.0293(6) -0.0026(5) 0.0069(5) 0.0000(4) N 0.0199(7) 0.0189(7) 0.0154(6) -0.0008(5) 0.0056(5) 0.0012(5) C1 0.0277(9) 0.0193(8) 0.0217(8) 0.0011(7) 0.0097(7) -0.0046(7) C2 0.0203(8) 0.0219(8) 0.0196(8) -0.0041(6) 0.0086(6) -0.0025(6) C3 0.0173(7) 0.0202(8) 0.0182(7) -0.0020(6) 0.0070(6) -0.0002(6) B 0.0171(8) 0.0173(8) 0.0161(8) -0.0004(7) 0.0041(6) -0.0009(6) C4 0.0197(8) 0.0293(9) 0.0201(8) 0.0024(7) 0.0052(6) 0.0021(7) C5 0.0206(8) 0.0454(11) 0.0202(8) -0.0008(8) 0.0035(7) 0.0046(8) C6 0.0185(8) 0.0448(11) 0.0281(9) -0.0127(8) 0.0060(7) -0.0066(8) C7 0.0240(9) 0.0288(9) 0.0285(9) -0.0088(8) 0.0109(7) -0.0095(7) C8 0.0243(9) 0.0271(9) 0.0209(8) -0.0043(7) 0.0082(7) 0.0038(7) C9 0.0258(9) 0.0286(9) 0.0181(8) 0.0061(7) 0.0046(7) 0.0064(7) C10 0.0154(7) 0.0198(8) 0.0212(8) -0.0010(6) 0.0048(6) -0.0005(6) C11 0.0178(7) 0.0203(8) 0.0174(7) -0.0024(6) 0.0047(6) -0.0031(6) C12 0.0284(9) 0.0267(9) 0.0209(8) 0.0020(7) 0.0041(7) -0.0053(7) C13 0.0202(8) 0.0312(9) 0.0256(9) -0.0042(7) 0.0048(7) -0.0069(7) C14 0.0194(8) 0.0181(8) 0.0222(8) -0.0048(6) 0.0042(6) -0.0038(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 O1 C10 1.422(2) . ? O1 B 1.438(2) . ? O2 C14 1.417(2) . ? O2 B 1.425(2) . ? N C9 1.480(2) . ? N C8 1.489(2) . ? N C1 1.498(2) . ? N B 1.765(2) . ? C1 C2 1.511(2) . ? C2 C7 1.385(2) . ? C2 C3 1.400(2) . ? C3 C4 1.394(2) . ? C3 B 1.610(2) . ? C4 C5 1.395(2) . ? C5 C6 1.389(3) . ? C6 C7 1.393(3) . ? C10 C11 1.527(2) . ? C11 C14 1.527(2) . ? C11 C12 1.529(2) . ? C11 C13 1.531(2) . ? 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 C10 O1 B 120.20(12) . . ? C14 O2 B 118.49(12) . . ? C9 N C8 108.45(12) . . ? C9 N C1 111.05(13) . . ? C8 N C1 109.74(13) . . ? C9 N B 115.44(12) . . ? C8 N B 109.54(12) . . ? C1 N B 102.44(11) . . ? N C1 C2 105.00(13) . . ? C7 C2 C3 122.6(2) . . ? C7 C2 C1 125.4(2) . . ? C3 C2 C1 112.02(14) . . ? C4 C3 C2 117.92(15) . . ? C4 C3 B 131.04(15) . . ? C2 C3 B 110.96(14) . . ? O2 B O1 117.66(14) . . ? O2 B C3 116.56(13) . . ? O1 B C3 110.03(13) . . ? O2 B N 108.60(12) . . ? O1 B N 106.59(12) . . ? C3 B N 94.36(11) . . ? C3 C4 C5 120.4(2) . . ? C6 C5 C4 120.2(2) . . ? C5 C6 C7 120.6(2) . . ? C2 C7 C6 118.3(2) . . ? O1 C10 C11 113.20(13) . . ? C10 C11 C14 106.85(13) . . ? C10 C11 C12 111.35(14) . . ? C14 C11 C12 109.64(14) . . ? C10 C11 C13 109.30(14) . . ? C14 C11 C13 109.75(13) . . ? C12 C11 C13 109.89(14) . . ? O2 C14 C11 112.17(13) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C9 N C1 C2 -159.45(13) . . . . ? C8 N C1 C2 80.65(15) . . . . ? B N C1 C2 -35.65(15) . . . . ? N C1 C2 C7 -158.3(2) . . . . ? N C1 C2 C3 20.8(2) . . . . ? C7 C2 C3 C4 2.7(2) . . . . ? C1 C2 C3 C4 -176.43(14) . . . . ? C7 C2 C3 B -174.5(2) . . . . ? C1 C2 C3 B 6.4(2) . . . . ? C14 O2 B O1 -24.0(2) . . . . ? C14 O2 B C3 -158.01(13) . . . . ? C14 O2 B N 97.05(15) . . . . ? C10 O1 B O2 19.1(2) . . . . ? C10 O1 B C3 155.83(13) . . . . ? C10 O1 B N -103.04(14) . . . . ? C4 C3 B O2 44.3(2) . . . . ? C2 C3 B O2 -139.00(15) . . . . ? C4 C3 B O1 -92.9(2) . . . . ? C2 C3 B O1 83.7(2) . . . . ? C4 C3 B N 157.6(2) . . . . ? C2 C3 B N -25.69(15) . . . . ? C9 N B O2 -82.7(2) . . . . ? C8 N B O2 40.0(2) . . . . ? C1 N B O2 156.45(13) . . . . ? C9 N B O1 45.0(2) . . . . ? C8 N B O1 167.69(12) . . . . ? C1 N B O1 -75.86(14) . . . . ? C9 N B C3 157.36(13) . . . . ? C8 N B C3 -79.91(14) . . . . ? C1 N B C3 36.54(14) . . . . ? C2 C3 C4 C5 -1.3(2) . . . . ? B C3 C4 C5 175.1(2) . . . . ? C3 C4 C5 C6 -0.9(3) . . . . ? C4 C5 C6 C7 1.9(3) . . . . ? C3 C2 C7 C6 -1.7(3) . . . . ? C1 C2 C7 C6 177.3(2) . . . . ? C5 C6 C7 C2 -0.6(3) . . . . ? B O1 C10 C11 -35.4(2) . . . . ? O1 C10 C11 C14 52.9(2) . . . . ? O1 C10 C11 C12 -66.8(2) . . . . ? O1 C10 C11 C13 171.57(13) . . . . ? B O2 C14 C11 45.2(2) . . . . ? C10 C11 C14 O2 -57.9(2) . . . . ? C12 C11 C14 O2 62.9(2) . . . . ? C13 C11 C14 O2 -176.33(14) . . . . ? _refine_diff_density_max 0.300 _refine_diff_density_min -0.230 _refine_diff_density_rms 0.053 #===END