# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2003 data_global _publ_contact_author_email bernard.boitrel@univ-rennes1.fr _publ_contact_author_name 'Bernard Boitrel' _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_address ; Bernard BOITREL UMR6509 Universite de Rennes Campus de Beaulieu 35042 RENNES cedex , FRANCE ; _publ_contact_author_fax '(33) 2 23 23 69 39 ' _publ_contact_author_phone '(33) 2 23 23 63 72' _publ_section_title ; Structural characterisation of the first mononuclear bismuth porphyrin ; loop_ _publ_author_name 'Beranard Boitrel' 'Zakaria Halime' 'Mohamed Lachkar' 'Lydie Michaudet' 'Loic Toupet' data_3ac1bis _database_code_CSD 215678 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C61.50 H54.50 Bi N9.50 O9' _chemical_formula_weight 1279.63 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Bi Bi -4.1077 10.2566 '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 12.76050(10) _cell_length_b 13.8671(2) _cell_length_c 15.7654(2) _cell_angle_alpha 78.6930(10) _cell_angle_beta 89.6960(10) _cell_angle_gamma 77.0960(10) _cell_volume 2664.31(6) _cell_formula_units_Z 2 _cell_measurement_temperature 120(1) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour green _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.595 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1290 _exptl_absorpt_coefficient_mu 3.379 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min none _exptl_absorpt_correction_T_max none _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23052 _diffrn_reflns_av_R_equivalents 0.0327 _diffrn_reflns_av_sigmaI/netI 0.0393 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 27.56 _reflns_number_total 12259 _reflns_number_gt 11368 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+6.5467P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0048(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 12259 _refine_ls_number_parameters 716 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0376 _refine_ls_R_factor_gt 0.0335 _refine_ls_wR_factor_ref 0.0855 _refine_ls_wR_factor_gt 0.0828 _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_restrained_S_all 1.078 _refine_ls_shift/su_max 0.177 _refine_ls_shift/su_mean 0.002 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C55 C 0.9315(6) 0.7003(6) 0.7761(4) 0.0698(19) Uani 1 1 d . . . H55 H 0.8860 0.7040 0.7291 0.084 Uiso 1 1 calc R . . C56 C 1.0082(8) 0.7490(6) 0.7621(7) 0.098(3) Uani 1 1 d . . . H56 H 1.0167 0.7833 0.7065 0.117 Uiso 1 1 calc R . . C57 C 1.0745(8) 0.7502(7) 0.8267(13) 0.133(6) Uani 1 1 d . . . H57 H 1.1277 0.7869 0.8180 0.159 Uiso 1 1 calc R . . C58 C 1.0602(7) 0.6925(10) 0.9097(8) 0.126(5) Uani 1 1 d . . . H58 H 1.1036 0.6890 0.9579 0.151 Uiso 1 1 calc R . . C59 C 0.9764(6) 0.6416(6) 0.9137(4) 0.074(2) Uani 1 1 d . . . H59 H 0.9661 0.6013 0.9662 0.088 Uiso 1 1 calc R . . N10 N 0.9130(4) 0.6475(4) 0.8487(4) 0.0581(12) Uani 1 1 d . . . C60 C 0.9400(12) 0.9503(10) 0.5578(9) 0.139(4) Uiso 1 1 d . . . H60 H 0.9065 0.9110 0.5991 0.167 Uiso 1 1 calc R . . N11 N 1.0324(10) 0.9066(9) 0.5243(8) 0.150(4) Uiso 1 1 d . . . H11 H 1.0470 0.8420 0.5408 0.180 Uiso 1 1 calc R . . C61 C 1.1095(12) 0.9380(11) 0.4708(9) 0.148(5) Uiso 1 1 d . . . H61 H 1.1746 0.9005 0.4562 0.177 Uiso 1 1 calc R . . Bi1 Bi 0.897527(9) 0.376390(9) 0.748866(8) 0.01793(6) Uani 1 1 d . . . O1 O 0.4996(3) 0.3029(3) 1.0245(2) 0.0387(7) Uani 1 1 d . . . O2 O 0.6642(3) 0.9085(2) 0.6743(2) 0.0457(8) Uani 1 1 d . . . O3 O 1.3784(2) 0.5039(3) 0.82151(19) 0.0356(7) Uani 1 1 d . . . O4 O 1.0491(2) 0.4319(2) 0.83487(19) 0.0314(6) Uani 1 1 d . . . O5 O 1.0707(3) 0.2651(2) 0.8691(2) 0.0353(6) Uani 1 1 d . . . O6 O 1.1819(4) -0.0877(4) 0.9833(5) 0.111(2) Uani 1 1 d . . . O7 O 0.8592(3) 0.2509(3) 0.9125(2) 0.0390(7) Uani 1 1 d . . . H7B H 0.9412 0.2307 0.9150 0.050 Uiso 1 1 d . . . H7A H 0.8424 0.1956 0.9464 0.050 Uiso 1 1 d . . . O8 O 0.7819(3) 0.5126(2) 0.8358(2) 0.0399(7) Uani 1 1 d . . . H8B H 0.7047 0.5569 0.8349 0.050 Uiso 1 1 d . . . H8A H 0.8204 0.5607 0.8437 0.050 Uiso 1 1 d . . . O9 O 0.5553(2) 0.6033(2) 0.83376(19) 0.0346(6) Uani 1 1 d . . . H9B H 0.5411 0.6242 0.8899 0.042 Uiso 1 1 d . . . H9A H 0.5055 0.5665 0.8274 0.042 Uiso 1 1 d . . . N1 N 0.8873(2) 0.2169(2) 0.7220(2) 0.0204(6) Uani 1 1 d . . . N2 N 0.7240(2) 0.4012(2) 0.68843(19) 0.0197(6) Uani 1 1 d . . . N3 N 0.8868(2) 0.5156(2) 0.63639(19) 0.0191(5) Uani 1 1 d . . . N4 N 1.0501(2) 0.3316(2) 0.67000(19) 0.0207(6) Uani 1 1 d . . . N5 N 0.6164(3) 0.2693(2) 0.9176(2) 0.0259(6) Uani 1 1 d . . . H5 H 0.6732 0.2845 0.8945 0.031 Uiso 1 1 calc R . . N6 N 0.6162(3) 0.7573(2) 0.6931(2) 0.0270(7) Uani 1 1 d . . . H6 H 0.6162 0.7028 0.7303 0.032 Uiso 1 1 calc R . . N7 N 1.2087(2) 0.5288(2) 0.7644(2) 0.0242(6) Uani 1 1 d . . . H7C H 1.1448 0.5212 0.7766 0.029 Uiso 1 1 calc R . . N8 N 1.1719(3) 0.0526(3) 0.8814(3) 0.0430(10) Uani 1 1 d . . . H8C H 1.1552 0.1176 0.8708 0.052 Uiso 1 1 calc R . . C1 C 0.9751(3) 0.1384(3) 0.7266(3) 0.0237(7) Uani 1 1 d . . . C2 C 0.9414(3) 0.0446(3) 0.7526(3) 0.0282(8) Uani 1 1 d . . . H2 H 0.9850 -0.0200 0.7585 0.034 Uiso 1 1 calc R . . C3 C 0.8349(3) 0.0677(3) 0.7667(3) 0.0253(7) Uani 1 1 d . . . H3 H 0.7921 0.0220 0.7853 0.030 Uiso 1 1 calc R . . C4 C 0.8003(3) 0.1763(3) 0.7477(2) 0.0206(7) Uani 1 1 d . . . C5 C 0.6953(3) 0.2320(2) 0.7557(2) 0.0189(6) Uani 1 1 d . . . C6 C 0.6596(3) 0.3362(2) 0.7215(2) 0.0193(6) Uani 1 1 d . . . C7 C 0.5482(3) 0.3891(3) 0.7078(2) 0.0223(7) Uani 1 1 d . . . H7 H 0.4887 0.3630 0.7254 0.027 Uiso 1 1 calc R . . C8 C 0.5465(3) 0.4839(3) 0.6644(2) 0.0219(7) Uani 1 1 d . . . H8 H 0.4855 0.5343 0.6449 0.026 Uiso 1 1 calc R . . C9 C 0.6561(3) 0.4925(2) 0.6537(2) 0.0186(6) Uani 1 1 d . . . C10 C 0.6888(3) 0.5809(2) 0.6162(2) 0.0189(6) Uani 1 1 d . . . C11 C 0.7958(3) 0.5897(2) 0.6069(2) 0.0192(6) Uani 1 1 d . . . C12 C 0.8280(3) 0.6788(3) 0.5616(2) 0.0239(7) Uani 1 1 d . . . H12 H 0.7825 0.7390 0.5344 0.029 Uiso 1 1 calc R . . C13 C 0.9372(3) 0.6583(3) 0.5659(2) 0.0240(7) Uani 1 1 d . . . H13 H 0.9802 0.7026 0.5436 0.029 Uiso 1 1 calc R . . C14 C 0.9742(3) 0.5556(3) 0.6113(2) 0.0198(6) Uani 1 1 d . . . C15 C 1.0824(3) 0.5032(3) 0.6245(2) 0.0202(6) Uani 1 1 d . . . C16 C 1.1164(3) 0.3982(3) 0.6486(2) 0.0202(6) Uani 1 1 d . . . C17 C 1.2264(3) 0.3423(3) 0.6506(3) 0.0247(7) Uani 1 1 d . . . H17 H 1.2866 0.3695 0.6392 0.030 Uiso 1 1 calc R . . C18 C 1.2261(3) 0.2432(3) 0.6721(3) 0.0271(8) Uani 1 1 d . . . H18 H 1.2858 0.1895 0.6776 0.033 Uiso 1 1 calc R . . C19 C 1.1157(3) 0.2362(3) 0.6851(2) 0.0237(7) Uani 1 1 d . . . C20 C 1.0818(3) 0.1461(3) 0.7120(3) 0.0260(7) Uani 1 1 d . . . C21 C 0.6143(3) 0.1791(2) 0.8012(2) 0.0203(6) Uani 1 1 d . . . C22 C 0.5768(3) 0.1078(3) 0.7658(2) 0.0234(7) Uani 1 1 d . . . H22 H 0.6055 0.0904 0.7151 0.028 Uiso 1 1 calc R . . C23 C 0.4973(3) 0.0621(3) 0.8050(3) 0.0294(8) Uani 1 1 d . . . H23 H 0.4713 0.0165 0.7797 0.035 Uiso 1 1 calc R . . C24 C 0.4574(3) 0.0855(3) 0.8822(3) 0.0327(9) Uani 1 1 d . . . H24 H 0.4045 0.0551 0.9087 0.039 Uiso 1 1 calc R . . C25 C 0.4953(3) 0.1535(3) 0.9204(3) 0.0293(8) Uani 1 1 d . . . H25 H 0.4687 0.1676 0.9727 0.035 Uiso 1 1 calc R . . C26 C 0.5735(3) 0.2009(3) 0.8804(2) 0.0234(7) Uani 1 1 d . . . C27 C 0.5808(3) 0.3145(3) 0.9846(2) 0.0281(8) Uani 1 1 d . . . C28 C 0.6487(4) 0.3825(4) 1.0078(3) 0.0394(10) Uani 1 1 d . . . H28A H 0.7080 0.3822 0.9701 0.059 Uiso 1 1 calc R . . H28B H 0.6755 0.3585 1.0667 0.059 Uiso 1 1 calc R . . H28C H 0.6057 0.4500 1.0013 0.059 Uiso 1 1 calc R . . C29 C 0.6065(3) 0.6720(2) 0.5739(2) 0.0203(7) Uani 1 1 d . . . C30 C 0.5620(3) 0.6736(3) 0.4926(2) 0.0232(7) Uani 1 1 d . . . H30 H 0.5737 0.6142 0.4714 0.028 Uiso 1 1 calc R . . C31 C 0.5006(3) 0.7620(3) 0.4428(3) 0.0271(8) Uani 1 1 d . . . H31 H 0.4717 0.7618 0.3888 0.032 Uiso 1 1 calc R . . C32 C 0.4830(3) 0.8508(3) 0.4745(3) 0.0282(8) Uani 1 1 d . . . H32 H 0.4453 0.9110 0.4404 0.034 Uiso 1 1 calc R . . C33 C 0.5211(3) 0.8502(3) 0.5565(3) 0.0272(8) Uani 1 1 d . . . H33 H 0.5064 0.9094 0.5781 0.033 Uiso 1 1 calc R . . C34 C 0.5819(3) 0.7611(3) 0.6072(2) 0.0224(7) Uani 1 1 d . . . C35 C 0.6494(3) 0.8325(3) 0.7223(3) 0.0318(8) Uani 1 1 d . . . C36 C 0.6656(4) 0.8139(4) 0.8189(3) 0.0435(11) Uani 1 1 d . . . H36A H 0.6496 0.7502 0.8442 0.065 Uiso 1 1 calc R . . H36B H 0.6186 0.8669 0.8409 0.065 Uiso 1 1 calc R . . H36C H 0.7389 0.8126 0.8333 0.065 Uiso 1 1 calc R . . C37 C 1.1658(3) 0.5644(3) 0.6092(2) 0.0208(7) Uani 1 1 d . . . C38 C 1.1853(3) 0.6105(3) 0.5255(3) 0.0263(7) Uani 1 1 d . . . H38 H 1.1490 0.5994 0.4786 0.032 Uiso 1 1 calc R . . C39 C 1.2576(3) 0.6724(3) 0.5111(3) 0.0287(8) Uani 1 1 d . . . H39 H 1.2714 0.7010 0.4549 0.034 Uiso 1 1 calc R . . C40 C 1.3092(3) 0.6914(3) 0.5811(3) 0.0283(8) Uani 1 1 d . . . H40 H 1.3560 0.7348 0.5719 0.034 Uiso 1 1 calc R . . C41 C 1.2916(3) 0.6458(3) 0.6649(3) 0.0255(7) Uani 1 1 d . . . H41 H 1.3258 0.6597 0.7115 0.031 Uiso 1 1 calc R . . C42 C 1.2233(3) 0.5797(3) 0.6796(2) 0.0215(7) Uani 1 1 d . . . C43 C 1.2865(3) 0.4907(3) 0.8284(3) 0.0262(7) Uani 1 1 d . . . C44 C 1.2521(3) 0.4303(3) 0.9107(3) 0.0318(8) Uani 1 1 d . . . H44A H 1.1919 0.4733 0.9328 0.038 Uiso 1 1 calc R . . H44B H 1.3109 0.4129 0.9537 0.038 Uiso 1 1 calc R . . C45 C 1.2194(3) 0.3335(3) 0.9012(3) 0.0357(9) Uani 1 1 d . . . H45A H 1.2281 0.2887 0.9575 0.043 Uiso 1 1 calc R . . H45B H 1.2691 0.3006 0.8633 0.043 Uiso 1 1 calc R . . C46 C 1.1050(3) 0.3448(3) 0.8658(3) 0.0298(8) Uani 1 1 d . . . C47 C 1.1675(3) 0.0499(3) 0.7291(4) 0.0372(10) Uani 1 1 d . . . C48 C 1.2069(4) 0.0055(4) 0.6598(5) 0.0557(15) Uani 1 1 d . . . H48 H 1.1799 0.0354 0.6039 0.067 Uiso 1 1 calc R . . C49 C 1.2859(5) -0.0829(4) 0.6740(6) 0.076(2) Uani 1 1 d . . . H49 H 1.3126 -0.1120 0.6276 0.092 Uiso 1 1 calc R . . C50 C 1.3243(4) -0.1271(3) 0.7559(5) 0.0580(18) Uani 1 1 d . . . H50 H 1.3750 -0.1881 0.7650 0.070 Uiso 1 1 calc R . . C51 C 1.2901(4) -0.0838(3) 0.8262(5) 0.068(2) Uani 1 1 d . . . H51 H 1.3200 -0.1130 0.8814 0.081 Uiso 1 1 calc R . . C52 C 1.2091(3) 0.0054(3) 0.8118(4) 0.0431(12) Uani 1 1 d . . . C53 C 1.1603(5) 0.0053(5) 0.9626(5) 0.069(2) Uani 1 1 d . . . C54 C 1.1206(7) 0.0719(7) 1.0246(5) 0.087(3) Uani 1 1 d . . . H54A H 1.1092 0.1412 0.9954 0.130 Uiso 1 1 calc R . . H54B H 1.1729 0.0590 1.0714 0.130 Uiso 1 1 calc R . . H54C H 1.0541 0.0586 1.0471 0.130 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C55 0.068(4) 0.082(5) 0.052(4) -0.028(3) -0.002(3) 0.012(4) C56 0.082(6) 0.052(4) 0.132(8) 0.016(4) 0.061(6) 0.012(4) C57 0.056(5) 0.063(5) 0.313(19) -0.103(8) 0.066(8) -0.029(4) C58 0.051(5) 0.190(11) 0.150(9) -0.141(9) -0.041(5) 0.038(6) C59 0.062(4) 0.088(5) 0.045(3) -0.002(3) 0.006(3) 0.027(4) N10 0.053(3) 0.045(2) 0.079(4) -0.023(2) 0.002(3) -0.007(2) Bi1 0.01650(8) 0.01761(7) 0.02089(8) -0.00530(5) 0.00339(4) -0.00521(4) O1 0.0340(16) 0.0539(19) 0.0337(16) -0.0166(14) 0.0128(13) -0.0148(14) O2 0.062(2) 0.0316(16) 0.050(2) -0.0106(15) -0.0022(17) -0.0214(15) O3 0.0210(14) 0.0577(19) 0.0316(15) -0.0126(14) 0.0016(11) -0.0129(13) O4 0.0267(14) 0.0345(15) 0.0344(15) -0.0084(12) 0.0011(11) -0.0088(11) O5 0.0383(17) 0.0336(15) 0.0334(15) -0.0025(12) -0.0030(12) -0.0100(12) O6 0.078(4) 0.063(3) 0.152(6) 0.065(3) 0.002(4) -0.010(3) O7 0.0382(17) 0.0502(18) 0.0312(15) -0.0037(14) 0.0010(13) -0.0195(14) O8 0.0329(16) 0.0358(16) 0.056(2) -0.0216(15) 0.0093(14) -0.0076(13) O9 0.0338(16) 0.0404(16) 0.0333(15) -0.0108(13) 0.0084(12) -0.0135(13) N1 0.0171(14) 0.0183(13) 0.0261(15) -0.0045(11) 0.0039(11) -0.0046(11) N2 0.0195(14) 0.0171(13) 0.0243(14) -0.0037(11) 0.0037(11) -0.0080(11) N3 0.0156(13) 0.0176(13) 0.0253(14) -0.0047(11) 0.0026(11) -0.0056(10) N4 0.0193(14) 0.0196(13) 0.0242(14) -0.0072(11) 0.0044(11) -0.0041(11) N5 0.0240(15) 0.0298(16) 0.0271(16) -0.0079(13) 0.0072(12) -0.0114(12) N6 0.0301(17) 0.0225(15) 0.0291(16) -0.0072(13) -0.0006(13) -0.0058(12) N7 0.0192(14) 0.0283(15) 0.0273(16) -0.0072(13) 0.0015(12) -0.0085(12) N8 0.0287(19) 0.0277(18) 0.064(3) 0.0127(18) -0.0121(18) -0.0077(14) C1 0.0201(17) 0.0194(16) 0.0323(19) -0.0066(14) 0.0051(14) -0.0049(13) C2 0.0255(19) 0.0168(16) 0.042(2) -0.0070(15) 0.0056(16) -0.0040(13) C3 0.0234(18) 0.0182(16) 0.035(2) -0.0037(14) 0.0040(15) -0.0070(13) C4 0.0191(16) 0.0196(16) 0.0238(16) -0.0044(13) 0.0014(13) -0.0055(12) C5 0.0191(16) 0.0192(15) 0.0203(15) -0.0049(12) 0.0010(12) -0.0078(12) C6 0.0196(16) 0.0181(15) 0.0213(16) -0.0053(13) 0.0033(12) -0.0055(12) C7 0.0179(16) 0.0214(16) 0.0293(18) -0.0063(14) 0.0030(13) -0.0074(13) C8 0.0169(16) 0.0198(16) 0.0292(18) -0.0047(14) 0.0025(13) -0.0047(12) C9 0.0175(16) 0.0166(15) 0.0226(16) -0.0050(12) 0.0022(12) -0.0046(12) C10 0.0191(16) 0.0167(15) 0.0200(15) -0.0024(12) 0.0004(12) -0.0032(12) C11 0.0188(16) 0.0183(15) 0.0220(16) -0.0045(13) 0.0008(12) -0.0067(12) C12 0.0240(18) 0.0210(16) 0.0262(17) -0.0002(14) -0.0001(14) -0.0076(13) C13 0.0232(17) 0.0224(16) 0.0263(17) 0.0004(14) 0.0027(14) -0.0095(13) C14 0.0201(16) 0.0206(16) 0.0207(16) -0.0058(13) 0.0028(12) -0.0077(13) C15 0.0169(16) 0.0241(16) 0.0215(16) -0.0060(13) 0.0034(12) -0.0074(13) C16 0.0177(16) 0.0250(16) 0.0204(16) -0.0080(13) 0.0048(12) -0.0074(13) C17 0.0167(16) 0.0269(17) 0.0328(19) -0.0090(15) 0.0078(14) -0.0069(13) C18 0.0191(17) 0.0259(18) 0.036(2) -0.0097(15) 0.0073(15) -0.0013(14) C19 0.0222(17) 0.0223(16) 0.0284(18) -0.0094(14) 0.0063(14) -0.0053(13) C20 0.0210(17) 0.0212(16) 0.037(2) -0.0112(15) 0.0085(15) -0.0031(13) C21 0.0180(16) 0.0168(15) 0.0245(17) 0.0006(13) -0.0006(13) -0.0050(12) C22 0.0244(17) 0.0184(15) 0.0264(17) -0.0013(13) -0.0005(14) -0.0057(13) C23 0.0252(19) 0.0247(18) 0.040(2) -0.0041(16) -0.0018(16) -0.0119(14) C24 0.0259(19) 0.032(2) 0.042(2) -0.0021(17) 0.0064(17) -0.0168(16) C25 0.0264(19) 0.0323(19) 0.0299(19) -0.0037(16) 0.0077(15) -0.0107(15) C26 0.0209(17) 0.0229(16) 0.0261(17) -0.0028(14) -0.0003(13) -0.0060(13) C27 0.0283(19) 0.0318(19) 0.0242(18) -0.0052(15) 0.0034(15) -0.0070(15) C28 0.043(3) 0.046(2) 0.038(2) -0.020(2) 0.0095(19) -0.019(2) C29 0.0153(15) 0.0180(15) 0.0274(17) -0.0026(13) 0.0024(13) -0.0047(12) C30 0.0215(17) 0.0226(16) 0.0258(17) -0.0045(14) 0.0040(13) -0.0060(13) C31 0.0252(18) 0.0291(18) 0.0254(18) -0.0002(15) -0.0006(14) -0.0076(15) C32 0.0241(18) 0.0225(17) 0.035(2) 0.0013(15) 0.0000(15) -0.0061(14) C33 0.0248(18) 0.0189(16) 0.039(2) -0.0069(15) 0.0051(15) -0.0065(13) C34 0.0209(17) 0.0208(16) 0.0278(18) -0.0056(14) 0.0030(13) -0.0087(13) C35 0.030(2) 0.0244(18) 0.043(2) -0.0152(17) -0.0006(17) -0.0039(15) C36 0.054(3) 0.038(2) 0.042(3) -0.017(2) -0.008(2) -0.009(2) C37 0.0164(15) 0.0217(16) 0.0256(17) -0.0062(13) 0.0039(13) -0.0058(12) C38 0.0259(18) 0.0284(18) 0.0282(18) -0.0078(15) 0.0064(14) -0.0120(15) C39 0.0282(19) 0.0285(18) 0.032(2) -0.0062(15) 0.0107(15) -0.0114(15) C40 0.0216(18) 0.0244(17) 0.042(2) -0.0096(16) 0.0110(15) -0.0103(14) C41 0.0187(17) 0.0257(17) 0.036(2) -0.0107(15) 0.0040(14) -0.0095(13) C42 0.0176(16) 0.0217(16) 0.0270(17) -0.0077(14) 0.0029(13) -0.0057(12) C43 0.0233(18) 0.0303(18) 0.0275(18) -0.0122(15) 0.0018(14) -0.0057(14) C44 0.027(2) 0.041(2) 0.0276(19) -0.0050(17) -0.0045(15) -0.0093(16) C45 0.029(2) 0.039(2) 0.037(2) -0.0042(18) -0.0051(17) -0.0078(17) C46 0.0280(19) 0.037(2) 0.0262(18) -0.0082(16) 0.0014(15) -0.0096(16) C47 0.0181(18) 0.0199(17) 0.075(3) -0.0134(19) 0.0108(19) -0.0051(14) C48 0.039(3) 0.036(2) 0.103(5) -0.038(3) 0.028(3) -0.011(2) C49 0.044(3) 0.034(3) 0.162(8) -0.050(4) 0.035(4) -0.007(2) C50 0.029(2) 0.0127(18) 0.133(6) -0.025(3) 0.005(3) 0.0009(16) C51 0.021(2) 0.0166(19) 0.160(7) -0.004(3) -0.017(3) -0.0057(16) C52 0.0197(19) 0.0189(18) 0.087(4) -0.001(2) -0.004(2) -0.0056(15) C53 0.048(3) 0.061(4) 0.080(5) 0.038(3) -0.016(3) -0.016(3) C54 0.096(6) 0.108(6) 0.046(4) 0.024(4) -0.011(4) -0.034(5) _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 C55 N10 1.283(9) . ? C55 C56 1.303(12) . ? C55 H55 0.9300 . ? C56 C57 1.332(17) . ? C56 H56 0.9300 . ? C57 C58 1.428(17) . ? C57 H57 0.9300 . ? C58 C59 1.401(14) . ? C58 H58 0.9300 . ? C59 N10 1.287(9) . ? C59 H59 0.9300 . ? C60 N11 1.355(16) . ? C60 C61 1.515(17) 2_776 ? C60 H60 0.9300 . ? N11 C61 1.381(16) . ? N11 H11 0.8600 . ? C61 C60 1.515(17) 2_776 ? C61 H61 0.9300 . ? Bi1 N3 2.330(3) . ? Bi1 N4 2.337(3) . ? Bi1 N2 2.342(3) . ? Bi1 N1 2.362(3) . ? Bi1 O4 2.697(3) . ? Bi1 O8 2.715(3) . ? O1 C27 1.233(5) . ? O2 C35 1.223(5) . ? O3 C43 1.227(5) . ? O4 C46 1.262(5) . ? O5 C46 1.269(5) . ? O6 C53 1.233(8) . ? O7 H7B 1.0205 . ? O7 H7A 0.9119 . ? O8 H8B 1.0366 . ? O8 H8A 0.9392 . ? O9 H9B 0.9874 . ? O9 H9A 0.9163 . ? N1 C1 1.368(4) . ? N1 C4 1.379(4) . ? N2 C9 1.377(4) . ? N2 C6 1.380(4) . ? N3 C14 1.376(4) . ? N3 C11 1.381(4) . ? N4 C19 1.375(4) . ? N4 C16 1.380(4) . ? N5 C27 1.357(5) . ? N5 C26 1.414(5) . ? N5 H5 0.8600 . ? N6 C35 1.367(5) . ? N6 C34 1.413(5) . ? N6 H6 0.8600 . ? N7 C43 1.361(5) . ? N7 C42 1.417(5) . ? N7 H7C 0.8600 . ? N8 C53 1.344(8) . ? N8 C52 1.412(7) . ? N8 H8C 0.8600 . ? C1 C20 1.403(5) . ? C1 C2 1.443(5) . ? C2 C3 1.352(5) . ? C2 H2 0.9300 . ? C3 C4 1.443(5) . ? C3 H3 0.9300 . ? C4 C5 1.407(5) . ? C5 C6 1.410(5) . ? C5 C21 1.498(5) . ? C6 C7 1.442(5) . ? C7 C8 1.354(5) . ? C7 H7 0.9300 . ? C8 C9 1.436(5) . ? C8 H8 0.9300 . ? C9 C10 1.402(5) . ? C10 C11 1.402(5) . ? C10 C29 1.493(5) . ? C11 C12 1.443(5) . ? C12 C13 1.358(5) . ? C12 H12 0.9300 . ? C13 C14 1.438(5) . ? C13 H13 0.9300 . ? C14 C15 1.405(5) . ? C15 C16 1.398(5) . ? C15 C37 1.495(5) . ? C16 C17 1.442(5) . ? C17 C18 1.350(5) . ? C17 H17 0.9300 . ? C18 C19 1.444(5) . ? C18 H18 0.9300 . ? C19 C20 1.401(5) . ? C20 C47 1.503(5) . ? C21 C22 1.396(5) . ? C21 C26 1.411(5) . ? C22 C23 1.392(5) . ? C22 H22 0.9300 . ? C23 C24 1.384(6) . ? C23 H23 0.9300 . ? C24 C25 1.384(6) . ? C24 H24 0.9300 . ? C25 C26 1.395(5) . ? C25 H25 0.9300 . ? C27 C28 1.509(6) . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 C30 1.398(5) . ? C29 C34 1.408(5) . ? C30 C31 1.391(5) . ? C30 H30 0.9300 . ? C31 C32 1.391(6) . ? C31 H31 0.9300 . ? C32 C33 1.381(6) . ? C32 H32 0.9300 . ? C33 C34 1.400(5) . ? C33 H33 0.9300 . ? C35 C36 1.500(6) . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 C38 1.395(5) . ? C37 C42 1.409(5) . ? C38 C39 1.383(5) . ? C38 H38 0.9300 . ? C39 C40 1.386(6) . ? C39 H39 0.9300 . ? C40 C41 1.389(6) . ? C40 H40 0.9300 . ? C41 C42 1.388(5) . ? C41 H41 0.9300 . ? C43 C44 1.520(6) . ? C44 C45 1.526(6) . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C45 C46 1.529(6) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C47 C52 1.381(8) . ? C47 C48 1.395(7) . ? C48 C49 1.382(7) . ? C48 H48 0.9300 . ? C49 C50 1.358(11) . ? C49 H49 0.9300 . ? C50 C51 1.385(10) . ? C50 H50 0.9300 . ? C51 C52 1.404(6) . ? C51 H51 0.9300 . ? C53 C54 1.485(12) . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? C54 H54C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N10 C55 C56 126.0(8) . . ? N10 C55 H55 117.0 . . ? C56 C55 H55 117.0 . . ? C55 C56 C57 120.7(9) . . ? C55 C56 H56 119.7 . . ? C57 C56 H56 119.7 . . ? C56 C57 C58 117.0(7) . . ? C56 C57 H57 121.5 . . ? C58 C57 H57 121.5 . . ? C59 C58 C57 115.5(7) . . ? C59 C58 H58 122.2 . . ? C57 C58 H58 122.2 . . ? N10 C59 C58 123.6(8) . . ? N10 C59 H59 118.2 . . ? C58 C59 H59 118.2 . . ? C55 N10 C59 117.1(6) . . ? N11 C60 C61 121.0(13) . 2_776 ? N11 C60 H60 119.6 . . ? C61 C60 H60 119.4 2_776 . ? C60 N11 C61 137.1(13) . . ? C60 N11 H11 111.4 . . ? C61 N11 H11 111.5 . . ? N11 C61 C60 101.5(13) . 2_776 ? N11 C61 H61 129.1 . . ? C60 C61 H61 129.3 2_776 . ? N3 Bi1 N4 75.89(10) . . ? N3 Bi1 N2 76.95(10) . . ? N4 Bi1 N2 121.36(10) . . ? N3 Bi1 N1 121.51(10) . . ? N4 Bi1 N1 76.50(10) . . ? N2 Bi1 N1 75.30(10) . . ? N3 Bi1 O4 91.33(9) . . ? N4 Bi1 O4 77.93(10) . . ? N2 Bi1 O4 152.85(9) . . ? N1 Bi1 O4 130.78(9) . . ? N3 Bi1 O8 84.59(10) . . ? N4 Bi1 O8 147.11(10) . . ? N2 Bi1 O8 78.24(10) . . ? N1 Bi1 O8 136.32(10) . . ? O4 Bi1 O8 76.31(9) . . ? C46 O4 Bi1 98.0(2) . . ? H7B O7 H7A 101.5 . . ? Bi1 O8 H8B 139.2 . . ? Bi1 O8 H8A 111.2 . . ? H8B O8 H8A 98.4 . . ? H9B O9 H9A 105.4 . . ? C1 N1 C4 107.4(3) . . ? C1 N1 Bi1 123.2(2) . . ? C4 N1 Bi1 120.6(2) . . ? C9 N2 C6 106.8(3) . . ? C9 N2 Bi1 126.5(2) . . ? C6 N2 Bi1 119.6(2) . . ? C14 N3 C11 107.1(3) . . ? C14 N3 Bi1 122.7(2) . . ? C11 N3 Bi1 126.5(2) . . ? C19 N4 C16 106.6(3) . . ? C19 N4 Bi1 123.1(2) . . ? C16 N4 Bi1 119.4(2) . . ? C27 N5 C26 129.4(3) . . ? C27 N5 H5 115.3 . . ? C26 N5 H5 115.3 . . ? C35 N6 C34 125.7(3) . . ? C35 N6 H6 117.1 . . ? C34 N6 H6 117.1 . . ? C43 N7 C42 125.9(3) . . ? C43 N7 H7C 117.1 . . ? C42 N7 H7C 117.1 . . ? C53 N8 C52 125.9(5) . . ? C53 N8 H8C 117.1 . . ? C52 N8 H8C 117.1 . . ? N1 C1 C20 126.3(3) . . ? N1 C1 C2 109.0(3) . . ? C20 C1 C2 124.7(3) . . ? C3 C2 C1 107.5(3) . . ? C3 C2 H2 126.2 . . ? C1 C2 H2 126.2 . . ? C2 C3 C4 107.2(3) . . ? C2 C3 H3 126.4 . . ? C4 C3 H3 126.4 . . ? N1 C4 C5 125.5(3) . . ? N1 C4 C3 108.9(3) . . ? C5 C4 C3 125.7(3) . . ? C4 C5 C6 123.8(3) . . ? C4 C5 C21 119.4(3) . . ? C6 C5 C21 116.8(3) . . ? N2 C6 C5 125.8(3) . . ? N2 C6 C7 109.2(3) . . ? C5 C6 C7 124.7(3) . . ? C8 C7 C6 107.1(3) . . ? C8 C7 H7 126.5 . . ? C6 C7 H7 126.5 . . ? C7 C8 C9 107.6(3) . . ? C7 C8 H8 126.2 . . ? C9 C8 H8 126.2 . . ? N2 C9 C10 125.3(3) . . ? N2 C9 C8 109.3(3) . . ? C10 C9 C8 125.3(3) . . ? C11 C10 C9 125.4(3) . . ? C11 C10 C29 114.9(3) . . ? C9 C10 C29 119.5(3) . . ? N3 C11 C10 126.5(3) . . ? N3 C11 C12 108.9(3) . . ? C10 C11 C12 124.5(3) . . ? C13 C12 C11 107.3(3) . . ? C13 C12 H12 126.3 . . ? C11 C12 H12 126.3 . . ? C12 C13 C14 107.4(3) . . ? C12 C13 H13 126.3 . . ? C14 C13 H13 126.3 . . ? N3 C14 C15 125.4(3) . . ? N3 C14 C13 109.2(3) . . ? C15 C14 C13 125.3(3) . . ? C16 C15 C14 124.3(3) . . ? C16 C15 C37 118.5(3) . . ? C14 C15 C37 117.2(3) . . ? N4 C16 C15 125.7(3) . . ? N4 C16 C17 109.3(3) . . ? C15 C16 C17 124.9(3) . . ? C18 C17 C16 107.4(3) . . ? C18 C17 H17 126.3 . . ? C16 C17 H17 126.3 . . ? C17 C18 C19 107.2(3) . . ? C17 C18 H18 126.4 . . ? C19 C18 H18 126.4 . . ? N4 C19 C20 125.5(3) . . ? N4 C19 C18 109.5(3) . . ? C20 C19 C18 125.0(3) . . ? C19 C20 C1 125.6(3) . . ? C19 C20 C47 117.0(3) . . ? C1 C20 C47 117.5(3) . . ? C22 C21 C26 118.5(3) . . ? C22 C21 C5 120.7(3) . . ? C26 C21 C5 120.8(3) . . ? C23 C22 C21 121.3(4) . . ? C23 C22 H22 119.4 . . ? C21 C22 H22 119.4 . . ? C24 C23 C22 119.2(4) . . ? C24 C23 H23 120.4 . . ? C22 C23 H23 120.4 . . ? C25 C24 C23 120.9(4) . . ? C25 C24 H24 119.5 . . ? C23 C24 H24 119.5 . . ? C24 C25 C26 120.0(4) . . ? C24 C25 H25 120.0 . . ? C26 C25 H25 120.0 . . ? C25 C26 C21 120.0(3) . . ? C25 C26 N5 122.1(4) . . ? C21 C26 N5 117.8(3) . . ? O1 C27 N5 124.2(4) . . ? O1 C27 C28 121.2(4) . . ? N5 C27 C28 114.6(3) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C30 C29 C34 118.3(3) . . ? C30 C29 C10 118.8(3) . . ? C34 C29 C10 122.5(3) . . ? C31 C30 C29 121.5(3) . . ? C31 C30 H30 119.2 . . ? C29 C30 H30 119.2 . . ? C30 C31 C32 119.2(4) . . ? C30 C31 H31 120.4 . . ? C32 C31 H31 120.4 . . ? C33 C32 C31 120.4(3) . . ? C33 C32 H32 119.8 . . ? C31 C32 H32 119.8 . . ? C32 C33 C34 120.4(3) . . ? C32 C33 H33 119.8 . . ? C34 C33 H33 119.8 . . ? C33 C34 C29 119.9(3) . . ? C33 C34 N6 121.3(3) . . ? C29 C34 N6 118.7(3) . . ? O2 C35 N6 123.2(4) . . ? O2 C35 C36 122.8(4) . . ? N6 C35 C36 114.0(4) . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C38 C37 C42 118.9(3) . . ? C38 C37 C15 120.7(3) . . ? C42 C37 C15 120.3(3) . . ? C39 C38 C37 121.2(4) . . ? C39 C38 H38 119.4 . . ? C37 C38 H38 119.4 . . ? C38 C39 C40 119.5(4) . . ? C38 C39 H39 120.3 . . ? C40 C39 H39 120.3 . . ? C39 C40 C41 120.3(3) . . ? C39 C40 H40 119.8 . . ? C41 C40 H40 119.8 . . ? C42 C41 C40 120.5(4) . . ? C42 C41 H41 119.8 . . ? C40 C41 H41 119.8 . . ? C41 C42 C37 119.5(3) . . ? C41 C42 N7 121.1(3) . . ? C37 C42 N7 119.4(3) . . ? O3 C43 N7 123.2(4) . . ? O3 C43 C44 121.5(4) . . ? N7 C43 C44 115.3(3) . . ? C43 C44 C45 115.6(4) . . ? C43 C44 H44A 108.4 . . ? C45 C44 H44A 108.4 . . ? C43 C44 H44B 108.4 . . ? C45 C44 H44B 108.4 . . ? H44A C44 H44B 107.4 . . ? C44 C45 C46 116.7(4) . . ? C44 C45 H45A 108.1 . . ? C46 C45 H45A 108.1 . . ? C44 C45 H45B 108.1 . . ? C46 C45 H45B 108.1 . . ? H45A C45 H45B 107.3 . . ? O4 C46 O5 123.0(4) . . ? O4 C46 C45 119.3(4) . . ? O5 C46 C45 117.8(4) . . ? C52 C47 C48 119.3(4) . . ? C52 C47 C20 121.4(4) . . ? C48 C47 C20 119.3(5) . . ? C49 C48 C47 120.3(7) . . ? C49 C48 H48 119.9 . . ? C47 C48 H48 119.9 . . ? C50 C49 C48 119.8(7) . . ? C50 C49 H49 120.1 . . ? C48 C49 H49 120.1 . . ? C49 C50 C51 121.9(5) . . ? C49 C50 H50 119.1 . . ? C51 C50 H50 119.1 . . ? C50 C51 C52 118.3(6) . . ? C50 C51 H51 120.9 . . ? C52 C51 H51 120.9 . . ? C47 C52 C51 120.4(6) . . ? C47 C52 N8 119.2(4) . . ? C51 C52 N8 120.3(5) . . ? O6 C53 N8 121.3(8) . . ? O6 C53 C54 123.0(7) . . ? N8 C53 C54 115.7(6) . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? 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 N10 C55 C56 C57 -2.3(12) . . . . ? C55 C56 C57 C58 2.6(12) . . . . ? C56 C57 C58 C59 -0.6(11) . . . . ? C57 C58 C59 N10 -2.2(11) . . . . ? C56 C55 N10 C59 -0.5(10) . . . . ? C58 C59 N10 C55 2.8(10) . . . . ? C61 C60 N11 C61 8(3) 2_776 . . . ? C60 N11 C61 C60 -7(2) . . . 2_776 ? N3 Bi1 O4 C46 -143.5(2) . . . . ? N4 Bi1 O4 C46 -68.3(2) . . . . ? N2 Bi1 O4 C46 153.2(3) . . . . ? N1 Bi1 O4 C46 -8.3(3) . . . . ? O8 Bi1 O4 C46 132.4(3) . . . . ? N3 Bi1 N1 C1 104.3(3) . . . . ? N4 Bi1 N1 C1 40.5(3) . . . . ? N2 Bi1 N1 C1 168.5(3) . . . . ? O4 Bi1 N1 C1 -20.1(3) . . . . ? O8 Bi1 N1 C1 -136.9(3) . . . . ? N3 Bi1 N1 C4 -112.5(3) . . . . ? N4 Bi1 N1 C4 -176.3(3) . . . . ? N2 Bi1 N1 C4 -48.2(3) . . . . ? O4 Bi1 N1 C4 123.1(2) . . . . ? O8 Bi1 N1 C4 6.3(3) . . . . ? N3 Bi1 N2 C9 -35.3(3) . . . . ? N4 Bi1 N2 C9 -99.6(3) . . . . ? N1 Bi1 N2 C9 -163.3(3) . . . . ? O4 Bi1 N2 C9 31.1(4) . . . . ? O8 Bi1 N2 C9 51.8(3) . . . . ? N3 Bi1 N2 C6 178.2(3) . . . . ? N4 Bi1 N2 C6 113.9(2) . . . . ? N1 Bi1 N2 C6 50.2(2) . . . . ? O4 Bi1 N2 C6 -115.4(3) . . . . ? O8 Bi1 N2 C6 -94.7(3) . . . . ? N4 Bi1 N3 C14 -44.2(3) . . . . ? N2 Bi1 N3 C14 -171.7(3) . . . . ? N1 Bi1 N3 C14 -108.3(3) . . . . ? O4 Bi1 N3 C14 33.0(3) . . . . ? O8 Bi1 N3 C14 109.1(3) . . . . ? N4 Bi1 N3 C11 160.6(3) . . . . ? N2 Bi1 N3 C11 33.0(3) . . . . ? N1 Bi1 N3 C11 96.4(3) . . . . ? O4 Bi1 N3 C11 -122.2(3) . . . . ? O8 Bi1 N3 C11 -46.1(3) . . . . ? N3 Bi1 N4 C19 -171.1(3) . . . . ? N2 Bi1 N4 C19 -106.3(3) . . . . ? N1 Bi1 N4 C19 -43.2(3) . . . . ? O4 Bi1 N4 C19 94.4(3) . . . . ? O8 Bi1 N4 C19 133.5(3) . . . . ? N3 Bi1 N4 C16 49.6(2) . . . . ? N2 Bi1 N4 C16 114.4(2) . . . . ? N1 Bi1 N4 C16 177.6(3) . . . . ? O4 Bi1 N4 C16 -44.8(2) . . . . ? O8 Bi1 N4 C16 -5.8(4) . . . . ? C4 N1 C1 C20 -175.2(4) . . . . ? Bi1 N1 C1 C20 -27.8(5) . . . . ? C4 N1 C1 C2 2.5(4) . . . . ? Bi1 N1 C1 C2 149.8(3) . . . . ? N1 C1 C2 C3 -2.5(5) . . . . ? C20 C1 C2 C3 175.3(4) . . . . ? C1 C2 C3 C4 1.4(5) . . . . ? C1 N1 C4 C5 177.1(3) . . . . ? Bi1 N1 C4 C5 28.8(5) . . . . ? C1 N1 C4 C3 -1.7(4) . . . . ? Bi1 N1 C4 C3 -150.0(2) . . . . ? C2 C3 C4 N1 0.1(4) . . . . ? C2 C3 C4 C5 -178.7(4) . . . . ? N1 C4 C5 C6 13.8(6) . . . . ? C3 C4 C5 C6 -167.6(4) . . . . ? N1 C4 C5 C21 -167.5(3) . . . . ? C3 C4 C5 C21 11.1(5) . . . . ? C9 N2 C6 C5 173.5(3) . . . . ? Bi1 N2 C6 C5 -34.1(4) . . . . ? C9 N2 C6 C7 -0.6(4) . . . . ? Bi1 N2 C6 C7 151.8(2) . . . . ? C4 C5 C6 N2 -11.0(6) . . . . ? C21 C5 C6 N2 170.3(3) . . . . ? C4 C5 C6 C7 162.4(3) . . . . ? C21 C5 C6 C7 -16.4(5) . . . . ? N2 C6 C7 C8 1.9(4) . . . . ? C5 C6 C7 C8 -172.3(3) . . . . ? C6 C7 C8 C9 -2.3(4) . . . . ? C6 N2 C9 C10 177.5(3) . . . . ? Bi1 N2 C9 C10 27.5(5) . . . . ? C6 N2 C9 C8 -0.8(4) . . . . ? Bi1 N2 C9 C8 -150.7(2) . . . . ? C7 C8 C9 N2 2.0(4) . . . . ? C7 C8 C9 C10 -176.2(3) . . . . ? N2 C9 C10 C11 1.0(6) . . . . ? C8 C9 C10 C11 179.0(3) . . . . ? N2 C9 C10 C29 174.4(3) . . . . ? C8 C9 C10 C29 -7.6(5) . . . . ? C14 N3 C11 C10 178.4(3) . . . . ? Bi1 N3 C11 C10 -23.2(5) . . . . ? C14 N3 C11 C12 0.3(4) . . . . ? Bi1 N3 C11 C12 158.7(2) . . . . ? C9 C10 C11 N3 -3.4(6) . . . . ? C29 C10 C11 N3 -177.0(3) . . . . ? C9 C10 C11 C12 174.4(3) . . . . ? C29 C10 C11 C12 0.8(5) . . . . ? N3 C11 C12 C13 -1.4(4) . . . . ? C10 C11 C12 C13 -179.5(3) . . . . ? C11 C12 C13 C14 1.8(4) . . . . ? C11 N3 C14 C15 -176.4(3) . . . . ? Bi1 N3 C14 C15 24.2(5) . . . . ? C11 N3 C14 C13 0.8(4) . . . . ? Bi1 N3 C14 C13 -158.6(2) . . . . ? C12 C13 C14 N3 -1.7(4) . . . . ? C12 C13 C14 C15 175.6(3) . . . . ? N3 C14 C15 C16 13.8(6) . . . . ? C13 C14 C15 C16 -163.0(4) . . . . ? N3 C14 C15 C37 -167.8(3) . . . . ? C13 C14 C15 C37 15.4(5) . . . . ? C19 N4 C16 C15 177.0(3) . . . . ? Bi1 N4 C16 C15 -37.8(4) . . . . ? C19 N4 C16 C17 0.0(4) . . . . ? Bi1 N4 C16 C17 145.2(2) . . . . ? C14 C15 C16 N4 -5.7(6) . . . . ? C37 C15 C16 N4 175.9(3) . . . . ? C14 C15 C16 C17 170.9(3) . . . . ? C37 C15 C16 C17 -7.5(5) . . . . ? N4 C16 C17 C18 0.6(4) . . . . ? C15 C16 C17 C18 -176.5(4) . . . . ? C16 C17 C18 C19 -0.9(4) . . . . ? C16 N4 C19 C20 177.4(4) . . . . ? Bi1 N4 C19 C20 33.7(5) . . . . ? C16 N4 C19 C18 -0.5(4) . . . . ? Bi1 N4 C19 C18 -144.1(3) . . . . ? C17 C18 C19 N4 0.9(4) . . . . ? C17 C18 C19 C20 -177.0(4) . . . . ? N4 C19 C20 C1 1.1(6) . . . . ? C18 C19 C20 C1 178.6(4) . . . . ? N4 C19 C20 C47 -177.1(4) . . . . ? C18 C19 C20 C47 0.5(6) . . . . ? N1 C1 C20 C19 -4.1(7) . . . . ? C2 C1 C20 C19 178.6(4) . . . . ? N1 C1 C20 C47 174.1(4) . . . . ? C2 C1 C20 C47 -3.2(6) . . . . ? C4 C5 C21 C22 -66.9(4) . . . . ? C6 C5 C21 C22 111.8(4) . . . . ? C4 C5 C21 C26 113.7(4) . . . . ? C6 C5 C21 C26 -67.6(4) . . . . ? C26 C21 C22 C23 3.0(5) . . . . ? C5 C21 C22 C23 -176.4(3) . . . . ? C21 C22 C23 C24 -2.2(6) . . . . ? C22 C23 C24 C25 0.2(6) . . . . ? C23 C24 C25 C26 1.1(6) . . . . ? C24 C25 C26 C21 -0.3(6) . . . . ? C24 C25 C26 N5 -178.7(4) . . . . ? C22 C21 C26 C25 -1.6(5) . . . . ? C5 C21 C26 C25 177.7(3) . . . . ? C22 C21 C26 N5 176.8(3) . . . . ? C5 C21 C26 N5 -3.8(5) . . . . ? C27 N5 C26 C25 -12.9(6) . . . . ? C27 N5 C26 C21 168.7(4) . . . . ? C26 N5 C27 O1 -1.3(7) . . . . ? C26 N5 C27 C28 179.1(4) . . . . ? C11 C10 C29 C30 98.8(4) . . . . ? C9 C10 C29 C30 -75.3(4) . . . . ? C11 C10 C29 C34 -73.1(4) . . . . ? C9 C10 C29 C34 112.9(4) . . . . ? C34 C29 C30 C31 4.2(5) . . . . ? C10 C29 C30 C31 -168.0(3) . . . . ? C29 C30 C31 C32 -0.1(6) . . . . ? C30 C31 C32 C33 -3.4(6) . . . . ? C31 C32 C33 C34 2.6(6) . . . . ? C32 C33 C34 C29 1.6(5) . . . . ? C32 C33 C34 N6 -176.1(3) . . . . ? C30 C29 C34 C33 -4.9(5) . . . . ? C10 C29 C34 C33 167.0(3) . . . . ? C30 C29 C34 N6 172.9(3) . . . . ? C10 C29 C34 N6 -15.2(5) . . . . ? C35 N6 C34 C33 -37.3(6) . . . . ? C35 N6 C34 C29 144.9(4) . . . . ? C34 N6 C35 O2 -8.3(7) . . . . ? C34 N6 C35 C36 171.4(4) . . . . ? C16 C15 C37 C38 107.6(4) . . . . ? C14 C15 C37 C38 -70.9(5) . . . . ? C16 C15 C37 C42 -74.8(4) . . . . ? C14 C15 C37 C42 106.7(4) . . . . ? C42 C37 C38 C39 -1.6(6) . . . . ? C15 C37 C38 C39 176.0(3) . . . . ? C37 C38 C39 C40 -1.9(6) . . . . ? C38 C39 C40 C41 2.3(6) . . . . ? C39 C40 C41 C42 0.9(6) . . . . ? C40 C41 C42 C37 -4.5(5) . . . . ? C40 C41 C42 N7 176.8(3) . . . . ? C38 C37 C42 C41 4.8(5) . . . . ? C15 C37 C42 C41 -172.8(3) . . . . ? C38 C37 C42 N7 -176.5(3) . . . . ? C15 C37 C42 N7 5.9(5) . . . . ? C43 N7 C42 C41 -38.1(5) . . . . ? C43 N7 C42 C37 143.1(4) . . . . ? C42 N7 C43 O3 6.2(6) . . . . ? C42 N7 C43 C44 -174.1(3) . . . . ? O3 C43 C44 C45 -116.4(4) . . . . ? N7 C43 C44 C45 63.9(5) . . . . ? C43 C44 C45 C46 -81.2(5) . . . . ? Bi1 O4 C46 O5 -16.3(4) . . . . ? Bi1 O4 C46 C45 163.7(3) . . . . ? C44 C45 C46 O4 10.1(6) . . . . ? C44 C45 C46 O5 -170.0(4) . . . . ? C19 C20 C47 C52 96.9(5) . . . . ? C1 C20 C47 C52 -81.4(5) . . . . ? C19 C20 C47 C48 -82.3(5) . . . . ? C1 C20 C47 C48 99.4(5) . . . . ? C52 C47 C48 C49 0.7(7) . . . . ? C20 C47 C48 C49 179.9(4) . . . . ? C47 C48 C49 C50 0.8(8) . . . . ? C48 C49 C50 C51 -3.0(8) . . . . ? C49 C50 C51 C52 3.6(7) . . . . ? C48 C47 C52 C51 0.0(6) . . . . ? C20 C47 C52 C51 -179.2(4) . . . . ? C48 C47 C52 N8 177.6(4) . . . . ? C20 C47 C52 N8 -1.6(6) . . . . ? C50 C51 C52 C47 -2.0(6) . . . . ? C50 C51 C52 N8 -179.7(4) . . . . ? C53 N8 C52 C47 146.0(5) . . . . ? C53 N8 C52 C51 -36.3(7) . . . . ? C52 N8 C53 O6 -0.4(9) . . . . ? C52 N8 C53 C54 179.5(5) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.56 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 2.175 _refine_diff_density_min -1.607 _refine_diff_density_rms 0.117