# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 #TrackingRef '090720j.cif' #---------------------- _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Chemistry, School of Biomedical, Biomolecular and Chemical Science, M313, University of Western Australia, Perth, WA 6009, Australia ; _publ_contact_author_email brian.skelton@uwa.edu.au _publ_contact_author_fax (+61)_08_6488_1118 _publ_contact_author_phone (+61)_08_6488_7107 loop_ _publ_author_name _publ_author_address I.Ling ; Chemistry, School of Biomedical, Biomolecular and Chemical Science, M313, University of Western Australia, Perth, WA 6009, Australia ; Y.Alias '' A.N.Sobolev '' B.W.Skelton '' C.L.Raston '' loop_ _publ_author_footnote . _publ_section_references ; Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838. Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge National Laboratory, Tennessee, USA. Oxford Diffraction (2006). CrysAlis CCD. Oxford Diffraction Ltd, Abingdon, England. Oxford Diffraction (2006). CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England. Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122. ; #------------------------------------------------------------------------------ # start Validation Reply Form _vrf_PLAT242_090720j ; PROBLEM: Check Low Ueq as Compared to Neighbors for Co1 RESPONSE: The ligand atoms show much higher U(eq) than those of the central Co atoms. Attempts to produce a disordered model for the atoms of the Co(II)sepulchrate cations were not satisfactory perhaps due to the limited amount of significant data available. Attempts to model some of the sulponate groups as disordered were also not successful. Geometrical and atomic displacement restraints were applied to all such groups. ; _vrf_PLAT306_090720j ; PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1 RESPONSE: Water molecule and hydroxyl hydrogen atoms were not located. ; _vrf_PLAT606_090720j ; PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! RESPONSE: Some residual electron density was modelled as water molecules. The remaining electron density could not be modelled sensibly as such and was effectively removed by use of the program Squeeze. ; _vrf_PLAT430_090720j ; PROBLEM: Short Inter D...A Contact O1 .. O122 .. 2.75 Ang. RESPONSE: Water molecule and hydroxyl hydrogen atoms were not located. ; _journal_coden_ASTM ? _journal_coeditor_code ? _journal_coeditor_name ? _journal_coeditor_notes ; ? ; _journal_date_accepted ? _journal_date_from_coeditor ? _journal_date_printers_final ? _journal_date_printers_first ? _journal_date_proofs_in ? _journal_date_proofs_out ? # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_volume ? _journal_year ? _publ_contact_letter ; Please consider this submission for publication as a New paper in Chemical Communication. The figures, chemical structure diagram (scheme), Transfer of Copyright Agreement form and structure factor listing will be sent on receipt of your acknowledgement email or letter. ; _publ_requested_coeditor_name ? # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? #<< paper title text ; #------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------# data_090720j _database_code_depnum_ccdc_archive 'CCDC 809410' #TrackingRef '090720j.cif' _audit_creation_date 2010-12-15T10:25:23-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_sum 'C142 H141 Cl2 Co N6 Na2 O37.50 P3 S8' _chemical_formula_moiety ; 2(C28 H20 O16 S4), (C14 H30 Cl2 Co N6), 3(C24 H20 P), 2Na, 5.5(H2 O) ; _chemical_formula_weight 3056.81 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 2/c 1' _symmetry_space_group_name_Hall '-p 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' _cell_length_a 38.578(2) _cell_length_b 15.6651(11) _cell_length_c 30.6281(19) _cell_angle_alpha 90 _cell_angle_beta 95.483(6) _cell_angle_gamma 90 _cell_volume 18425(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6072 _cell_measurement_theta_min 2.8996 _cell_measurement_theta_max 67.211 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description rod _exptl_crystal_colour pale_yellow _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.11 _exptl_crystal_density_diffrn 1.102 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6364 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 2.667 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) (compiled Nov 6 2009,16:24:50) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.65878 _exptl_absorpt_correction_T_max 1 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_monochromator graphite _diffrn_detector_area_resol_mean 10.4738 _diffrn_orient_matrix_ub_11 -0.0049185806 _diffrn_orient_matrix_ub_12 0.0368651597 _diffrn_orient_matrix_ub_13 -0.0372222663 _diffrn_orient_matrix_ub_21 -0.0144537213 _diffrn_orient_matrix_ub_22 -0.0880760816 _diffrn_orient_matrix_ub_23 -0.0143679864 _diffrn_orient_matrix_ub_31 -0.0481135928 _diffrn_orient_matrix_ub_32 0.0227627559 _diffrn_orient_matrix_ub_33 0.004052664 _diffrn_measurement_device_type 'Oxford Diffraction Gemini diffractometer' _diffrn_measurement_method '\w scans' _diffrn_reflns_av_R_equivalents 0.0977 _diffrn_reflns_av_unetI/netI 0.2618 _diffrn_reflns_number 89852 _diffrn_reflns_limit_h_min -43 _diffrn_reflns_limit_h_max 45 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.9 _diffrn_reflns_theta_max 68.71 _diffrn_reflns_theta_full 66.5 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.959 _reflns_number_total 32647 _reflns_number_gt 6948 _reflns_threshold_expression I>2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) (compiled Nov 6 2009,16:24:50) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) (compiled Nov 6 2009,16:24:50) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) (compiled Nov 6 2009,16:24:50) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'OrtepII (Johnson, C. K. (1976)' _computing_publication_material 'WinGX Farrugia, L. J. (1999)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^ > 2\s(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. It is assumed that the structure contains two Na ions for charge balance although from the residual electron density only a total of one could be assigned as such. The atoms of the Co(III)sepulchrate and some of the sulphonate groups exhibited high displacement parameters. Attempts to model these as disordered models were not successful. Geometries and displacement parameters of phenyl rings and Co cages were restrained to ideal values. Some residual electron density was modelled as water molecules. The remaining electron density could not be modelled sensibly as such and was effectively removed by use of the program Squeeze. Water molecule and hydroxyl hydrogen atoms were not included in the model. ; _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^)+(0.1709P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 32647 _refine_ls_number_parameters 1835 _refine_ls_number_restraints 1616 _refine_ls_R_factor_all 0.2324 _refine_ls_R_factor_gt 0.1191 _refine_ls_wR_factor_ref 0.3355 _refine_ls_wR_factor_gt 0.2998 _refine_ls_goodness_of_fit_ref 0.742 _refine_ls_restrained_S_all 0.804 _refine_ls_shift/su_max 0.015 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 2.011 _refine_diff_density_min -0.728 _refine_diff_density_rms 0.101 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O111 O 0.20814(11) 0.8502(3) 0.21534(13) 0.0631(15) Uani 1 1 d . . . C111 C 0.1768(2) 0.8324(5) 0.1894(2) 0.071(2) Uani 1 1 d DU . . C112 C 0.1611(2) 0.7534(5) 0.1920(2) 0.072(2) Uani 1 1 d DU . . C113 C 0.1308(2) 0.7349(5) 0.1666(2) 0.072(2) Uani 1 1 d DU . . H113 H 0.1197 0.6812 0.1694 0.086 Uiso 1 1 calc R . . C114 C 0.11636(17) 0.7942(5) 0.1372(2) 0.073(2) Uani 1 1 d DU . . S11 S 0.07813(7) 0.77183(19) 0.10551(8) 0.1074(9) Uani 1 1 d DU . . O112 O 0.05046(17) 0.7764(6) 0.1322(2) 0.182(3) Uani 1 1 d DU . . O113 O 0.07229(16) 0.8320(4) 0.07142(18) 0.121(2) Uani 1 1 d DU . . O114 O 0.0815(2) 0.6875(5) 0.0882(3) 0.183(4) Uani 1 1 d DU . . C115 C 0.13241(19) 0.8721(5) 0.1338(2) 0.082(3) Uani 1 1 d DU . . H115 H 0.1229 0.912 0.1126 0.098 Uiso 1 1 calc R . . C116 C 0.16193(19) 0.8937(5) 0.1605(2) 0.071(2) Uani 1 1 d DU . . C11 C 0.1770(2) 0.9822(5) 0.1588(2) 0.073(3) Uani 1 1 d . . . H11A H 0.1692 1.0076 0.1299 0.088 Uiso 1 1 calc R . . H11B H 0.2027 0.9773 0.1606 0.088 Uiso 1 1 calc R . . O121 O 0.21882(12) 0.7863(3) 0.28823(15) 0.0693(15) Uani 1 1 d . . . C121 C 0.19024(19) 0.7440(5) 0.3016(2) 0.059(2) Uani 1 1 d U . . C122 C 0.18325(18) 0.7543(5) 0.3441(2) 0.058(2) Uani 1 1 d U . . C123 C 0.15407(19) 0.7106(5) 0.3588(2) 0.068(2) Uani 1 1 d U . . H123 H 0.1498 0.7134 0.3888 0.082 Uiso 1 1 calc R . . C124 C 0.13177(17) 0.6638(5) 0.3292(2) 0.065(2) Uani 1 1 d DU . . S12 S 0.09702(6) 0.60696(16) 0.34553(8) 0.0941(8) Uani 1 1 d DU . . O122 O 0.10653(17) 0.5226(4) 0.3534(2) 0.150(3) Uani 1 1 d DU . . O123 O 0.08637(18) 0.6461(5) 0.3841(2) 0.158(3) Uani 1 1 d DU . . O124 O 0.06999(15) 0.6108(4) 0.3117(2) 0.128(2) Uani 1 1 d DU . . C125 C 0.14012(19) 0.6573(5) 0.2846(2) 0.067(2) Uani 1 1 d U . . H125 H 0.1254 0.6258 0.2639 0.081 Uiso 1 1 calc R . . C126 C 0.17006(19) 0.6976(5) 0.2715(2) 0.061(2) Uani 1 1 d U . . C12 C 0.1791(2) 0.6829(5) 0.2247(2) 0.078(3) Uani 1 1 d D . . H12A H 0.1711 0.6254 0.2148 0.094 Uiso 1 1 calc R . . H12B H 0.2047 0.6853 0.224 0.094 Uiso 1 1 calc R . . O131 O 0.23534(13) 0.9509(3) 0.33461(17) 0.0834(17) Uani 1 1 d . . . C131 C 0.2047(2) 0.9644(5) 0.3487(2) 0.070(2) Uani 1 1 d U . . C132 C 0.1859(2) 1.0438(5) 0.3409(2) 0.073(2) Uani 1 1 d DU . . C133 C 0.1556(2) 1.0607(5) 0.3614(2) 0.081(3) Uani 1 1 d U . . H133 H 0.1444 1.1145 0.3575 0.097 Uiso 1 1 calc R . . C134 C 0.14194(17) 0.9976(5) 0.3877(2) 0.068(2) Uani 1 1 d DU . . S13 S 0.10500(6) 1.01702(19) 0.41315(8) 0.0987(8) Uani 1 1 d DU . . O132 O 0.11552(16) 1.0399(6) 0.45644(19) 0.159(3) Uani 1 1 d DU . . O133 O 0.08557(15) 1.0802(4) 0.38955(19) 0.117(2) Uani 1 1 d DU . . O134 O 0.08655(16) 0.9397(4) 0.4135(2) 0.139(3) Uani 1 1 d DU . . C135 C 0.1582(2) 0.9196(5) 0.3922(2) 0.075(2) Uani 1 1 d U . . H135 H 0.1478 0.8759 0.408 0.09 Uiso 1 1 calc R . . C136 C 0.1898(2) 0.9017(5) 0.3741(2) 0.070(2) Uani 1 1 d U . . C13 C 0.20457(19) 0.8136(5) 0.3756(2) 0.072(2) Uani 1 1 d . . . H13A H 0.205 0.7909 0.4058 0.086 Uiso 1 1 calc R . . H13B H 0.2289 0.8156 0.3677 0.086 Uiso 1 1 calc R . . O141 O 0.21470(12) 0.9972(3) 0.24545(16) 0.0761(17) Uani 1 1 d . . . C141 C 0.1868(2) 1.0479(5) 0.2364(2) 0.070(2) Uani 1 1 d . . . C142 C 0.16749(19) 1.0430(5) 0.1944(3) 0.069(2) Uani 1 1 d . . . C143 C 0.13687(19) 1.0901(5) 0.1886(3) 0.080(3) Uani 1 1 d . . . H143 H 0.1222 1.0818 0.1622 0.096 Uiso 1 1 calc R . . C144 C 0.12665(19) 1.1465(5) 0.2177(3) 0.085(3) Uani 1 1 d D . . S14 S 0.09047(8) 1.2123(2) 0.21057(11) 0.1690(13) Uani 1 1 d DU . . O142 O 0.07905(19) 1.2051(6) 0.1681(2) 0.198(4) Uani 1 1 d DU . . O143 O 0.07189(17) 1.2016(5) 0.2465(2) 0.174(3) Uani 1 1 d DU . . O144 O 0.1034(2) 1.3055(5) 0.2138(3) 0.230(4) Uani 1 1 d DU . . C145 C 0.1451(2) 1.1528(5) 0.2538(3) 0.097(3) Uani 1 1 d . . . H145 H 0.1373 1.1908 0.2749 0.117 Uiso 1 1 calc R . . C146 C 0.1769(2) 1.1078(6) 0.2658(3) 0.085(3) Uani 1 1 d . . . C14 C 0.1974(2) 1.1122(5) 0.3098(3) 0.098(3) Uani 1 1 d D . . H14A H 0.1943 1.1692 0.3228 0.118 Uiso 1 1 calc R . . H14B H 0.2224 1.1046 0.3062 0.118 Uiso 1 1 calc R . . O211 O 0.27213(18) 0.0648(4) 0.19522(19) 0.123(2) Uani 1 1 d . . . C211 C 0.3021(2) 0.0421(5) 0.1799(3) 0.089(3) Uani 1 1 d DU . . C212 C 0.3166(2) 0.1023(5) 0.1501(3) 0.088(3) Uani 1 1 d DU . . C213 C 0.3449(2) 0.0798(5) 0.1327(3) 0.095(3) Uani 1 1 d DU . . H213 H 0.3554 0.12 0.1148 0.114 Uiso 1 1 calc R . . C214 C 0.3612(2) -0.0044(6) 0.1394(3) 0.108(3) Uani 1 1 d DU . . S21 S 0.39746(9) -0.0312(3) 0.11402(14) 0.1960(16) Uani 1 1 d DU . . O212 O 0.3893(3) -0.0726(8) 0.0746(3) 0.277(5) Uani 1 1 d DU . . O213 O 0.4137(2) 0.0431(6) 0.1012(3) 0.250(4) Uani 1 1 d DU . . O214 O 0.4139(2) -0.0987(6) 0.1367(3) 0.233(4) Uani 1 1 d DU . . C215 C 0.3477(2) -0.0595(6) 0.1694(3) 0.099(3) Uani 1 1 d DU . . H215 H 0.3584 -0.1132 0.1761 0.119 Uiso 1 1 calc R . . C216 C 0.3184(2) -0.0341(6) 0.1893(3) 0.094(3) Uani 1 1 d DU . . C21 C 0.3074(2) -0.0945(5) 0.2262(2) 0.081(3) Uani 1 1 d . . . H21A H 0.2821 -0.0873 0.2286 0.098 Uiso 1 1 calc R . . H21B H 0.3113 -0.1545 0.2176 0.098 Uiso 1 1 calc R . . O221 O 0.28700(15) 0.2307(4) 0.22558(18) 0.104(2) Uani 1 1 d . . . C221 C 0.3131(2) 0.2751(6) 0.2085(3) 0.089(3) Uani 1 1 d . . . C222 C 0.3329(3) 0.3384(6) 0.2352(3) 0.106(3) Uani 1 1 d . . . C223 C 0.3589(2) 0.3809(5) 0.2170(3) 0.097(3) Uani 1 1 d . . . H223 H 0.3715 0.4241 0.2335 0.116 Uiso 1 1 calc R . . C224 C 0.3674(2) 0.3623(5) 0.1745(3) 0.095(3) Uani 1 1 d D . . S22 S 0.39919(8) 0.4170(2) 0.15122(11) 0.1376(12) Uani 1 1 d DU . . O222 O 0.42421(19) 0.4370(6) 0.1824(3) 0.195(3) Uani 1 1 d DU . . O223 O 0.4203(2) 0.3569(5) 0.1323(3) 0.191(3) Uani 1 1 d DU . . O224 O 0.38478(19) 0.4667(6) 0.1162(3) 0.190(3) Uani 1 1 d DU . . C225 C 0.3469(2) 0.2999(6) 0.1496(3) 0.094(3) Uani 1 1 d . . . H225 H 0.3525 0.2852 0.121 0.113 Uiso 1 1 calc R . . C226 C 0.3186(2) 0.2601(5) 0.1670(3) 0.085(3) Uani 1 1 d . . . C22 C 0.3009(2) 0.1898(6) 0.1402(3) 0.110(4) Uani 1 1 d D . . H22A H 0.3021 0.2026 0.1087 0.132 Uiso 1 1 calc R . . H22B H 0.276 0.1884 0.1456 0.132 Uiso 1 1 calc R . . O231 O 0.29120(12) 0.2017(4) 0.30555(17) 0.0884(19) Uani 1 1 d . . . C231 C 0.3222(2) 0.2199(6) 0.3253(3) 0.085(3) Uani 1 1 d U . . C232 C 0.3393(2) 0.1656(6) 0.3575(3) 0.092(3) Uani 1 1 d U . . C233 C 0.3727(2) 0.1817(6) 0.3781(3) 0.106(3) Uani 1 1 d U . . H233 H 0.3834 0.1423 0.3988 0.127 Uiso 1 1 calc R . . C234 C 0.3894(2) 0.2536(7) 0.3683(3) 0.120(4) Uani 1 1 d DU . . S23 S 0.43039(10) 0.2771(4) 0.39344(16) 0.220(2) Uani 1 1 d DU . . O232 O 0.4454(2) 0.2050(6) 0.4137(3) 0.234(5) Uani 1 1 d DU . . O233 O 0.4494(2) 0.3062(9) 0.3581(3) 0.297(5) Uani 1 1 d DU . . O234 O 0.4277(3) 0.3445(7) 0.4178(4) 0.282(6) Uani 1 1 d DU . . C235 C 0.3734(3) 0.3077(7) 0.3353(3) 0.120(4) Uani 1 1 d U . . H235 H 0.3859 0.3557 0.3262 0.144 Uiso 1 1 calc R . . C236 C 0.3403(2) 0.2931(6) 0.3161(3) 0.093(3) Uani 1 1 d DU . . C23 C 0.3232(3) 0.3566(7) 0.2806(3) 0.119(4) Uani 1 1 d DU . . H23A H 0.2976 0.3534 0.2804 0.143 Uiso 1 1 calc R . . H23B H 0.3304 0.4155 0.2888 0.143 Uiso 1 1 calc R . . O241 O 0.28700(13) 0.0337(4) 0.28365(16) 0.0895(19) Uani 1 1 d . . . C241 C 0.3165(2) -0.0102(6) 0.2968(3) 0.085(3) Uani 1 1 d U . . C242 C 0.3263(2) -0.0786(6) 0.2691(3) 0.085(3) Uani 1 1 d U . . C243 C 0.3564(2) -0.1178(5) 0.2823(3) 0.090(3) Uani 1 1 d U . . H243 H 0.3651 -0.1599 0.2638 0.108 Uiso 1 1 calc R . . C244 C 0.37616(19) -0.0983(5) 0.3236(3) 0.094(3) Uani 1 1 d DU . . S24 S 0.41281(8) -0.1598(3) 0.34064(15) 0.1784(17) Uani 1 1 d DU . . O242 O 0.4135(3) -0.2298(7) 0.3163(4) 0.288(5) Uani 1 1 d DU . . O243 O 0.43982(18) -0.1075(6) 0.3551(4) 0.244(5) Uani 1 1 d DU . . O244 O 0.4069(2) -0.1947(7) 0.3841(3) 0.255(5) Uani 1 1 d DU . . C245 C 0.3637(2) -0.0367(6) 0.3501(3) 0.087(3) Uani 1 1 d U . . H245 H 0.3761 -0.0239 0.3776 0.104 Uiso 1 1 calc R . . C246 C 0.3339(2) 0.0061(6) 0.3374(3) 0.084(3) Uani 1 1 d U . . C24 C 0.3246(2) 0.0790(6) 0.3671(3) 0.100(3) Uani 1 1 d . . . H24A H 0.299 0.0837 0.3652 0.12 Uiso 1 1 calc R . . H24B H 0.3328 0.0636 0.3977 0.12 Uiso 1 1 calc R . . P3 P 0.24686(5) 0.48554(13) 0.11523(6) 0.0635(6) Uani 1 1 d . . . C311 C 0.22119(16) 0.5695(4) 0.08822(19) 0.0512(18) Uani 1 1 d DU . . C312 C 0.20754(18) 0.5563(5) 0.0457(2) 0.070(2) Uani 1 1 d DU . . H312 H 0.2144 0.5084 0.0296 0.084 Uiso 1 1 calc R . . C313 C 0.18326(19) 0.6150(4) 0.0267(2) 0.078(2) Uani 1 1 d DU . . H313 H 0.1718 0.6043 -0.0016 0.093 Uiso 1 1 calc R . . C314 C 0.17600(18) 0.6875(4) 0.0486(2) 0.066(2) Uani 1 1 d DU . . H314 H 0.1608 0.729 0.0346 0.079 Uiso 1 1 calc R . . C315 C 0.19007(18) 0.7008(4) 0.0900(2) 0.068(2) Uani 1 1 d DU . . H315 H 0.1837 0.7498 0.1056 0.082 Uiso 1 1 calc R . . C316 C 0.21414(18) 0.6424(4) 0.1101(2) 0.069(2) Uani 1 1 d DU . . H316 H 0.2254 0.6534 0.1385 0.083 Uiso 1 1 calc R . . C321 C 0.27383(19) 0.4409(4) 0.0770(2) 0.070(2) Uani 1 1 d DU . . C322 C 0.29656(18) 0.4948(5) 0.0577(2) 0.079(2) Uani 1 1 d DU . . H322 H 0.2973 0.5542 0.064 0.094 Uiso 1 1 calc R . . C323 C 0.3187(2) 0.4588(5) 0.0282(2) 0.090(3) Uani 1 1 d DU . . H323 H 0.334 0.4943 0.0137 0.108 Uiso 1 1 calc R . . C324 C 0.3179(2) 0.3746(5) 0.0207(2) 0.092(3) Uani 1 1 d DU . . H324 H 0.3337 0.3511 0.002 0.11 Uiso 1 1 calc R . . C325 C 0.2955(2) 0.3215(5) 0.0389(2) 0.086(3) Uani 1 1 d DU . . H325 H 0.2952 0.2622 0.0323 0.103 Uiso 1 1 calc R . . C326 C 0.2728(2) 0.3554(5) 0.0676(2) 0.080(2) Uani 1 1 d DU . . H326 H 0.2568 0.3192 0.0804 0.095 Uiso 1 1 calc R . . C331 C 0.27081(18) 0.5243(5) 0.1636(2) 0.071(2) Uani 1 1 d DU . . C332 C 0.3059(2) 0.5432(5) 0.1648(2) 0.088(3) Uani 1 1 d DU . . H332 H 0.3179 0.5344 0.1395 0.106 Uiso 1 1 calc R . . C333 C 0.3235(2) 0.5750(6) 0.2028(2) 0.100(3) Uani 1 1 d DU . . H333 H 0.3476 0.5881 0.2033 0.12 Uiso 1 1 calc R . . C334 C 0.3069(2) 0.5882(6) 0.2399(2) 0.102(3) Uani 1 1 d DU . . H334 H 0.3193 0.6104 0.2658 0.122 Uiso 1 1 calc R . . C335 C 0.2720(2) 0.5686(6) 0.2392(2) 0.104(3) Uani 1 1 d DU . . H335 H 0.2604 0.5773 0.2648 0.124 Uiso 1 1 calc R . . C336 C 0.2532(2) 0.5360(6) 0.2013(2) 0.091(3) Uani 1 1 d DU . . H336 H 0.2292 0.5223 0.2012 0.109 Uiso 1 1 calc R . . C341 C 0.21781(18) 0.4045(5) 0.1310(2) 0.067(2) Uani 1 1 d DU . . C342 C 0.2306(2) 0.3425(4) 0.1605(2) 0.077(2) Uani 1 1 d DU . . H342 H 0.2545 0.342 0.1711 0.093 Uiso 1 1 calc R . . C343 C 0.2084(2) 0.2815(5) 0.1746(2) 0.098(3) Uani 1 1 d DU . . H343 H 0.2169 0.2393 0.1952 0.117 Uiso 1 1 calc R . . C344 C 0.1749(2) 0.2822(5) 0.1591(3) 0.109(3) Uani 1 1 d DU . . H344 H 0.1595 0.2407 0.1691 0.131 Uiso 1 1 calc R . . C345 C 0.1621(2) 0.3423(5) 0.1287(3) 0.108(3) Uani 1 1 d DU . . H345 H 0.1384 0.3401 0.1171 0.129 Uiso 1 1 calc R . . C346 C 0.18345(19) 0.4052(5) 0.1152(3) 0.084(2) Uani 1 1 d DU . . H346 H 0.1745 0.4483 0.0954 0.1 Uiso 1 1 calc R . . P4 P 0.25234(6) 0.50957(13) 0.39426(6) 0.0636(6) Uani 1 1 d U . . C411 C 0.27659(19) 0.4311(5) 0.4269(2) 0.070(2) Uani 1 1 d DU . . C412 C 0.30747(19) 0.4003(5) 0.4125(2) 0.082(2) Uani 1 1 d DU . . H412 H 0.3163 0.4217 0.3867 0.098 Uiso 1 1 calc R . . C413 C 0.3251(2) 0.3358(5) 0.4381(2) 0.094(3) Uani 1 1 d DU . . H413 H 0.3462 0.3131 0.4295 0.112 Uiso 1 1 calc R . . C414 C 0.3123(2) 0.3059(5) 0.4749(3) 0.097(3) Uani 1 1 d DU . . H414 H 0.3255 0.2661 0.4931 0.116 Uiso 1 1 calc R . . C415 C 0.2804(2) 0.3326(5) 0.4862(2) 0.083(2) Uani 1 1 d DU . . H415 H 0.2709 0.3073 0.5106 0.099 Uiso 1 1 calc R . . C416 C 0.2622(2) 0.3954(5) 0.4627(2) 0.073(2) Uani 1 1 d DU . . H416 H 0.2402 0.4141 0.4706 0.088 Uiso 1 1 calc R . . C421 C 0.28152(17) 0.5904(4) 0.3787(2) 0.0578(18) Uani 1 1 d DU . . C422 C 0.26908(17) 0.6505(4) 0.34728(19) 0.0553(19) Uani 1 1 d DU . . H422 H 0.2461 0.6458 0.3334 0.066 Uiso 1 1 calc R . . C423 C 0.28990(18) 0.7153(5) 0.3366(2) 0.073(2) Uani 1 1 d DU . . H423 H 0.2814 0.7558 0.3151 0.088 Uiso 1 1 calc R . . C424 C 0.32245(19) 0.7229(5) 0.3561(2) 0.075(2) Uani 1 1 d DU . . H424 H 0.3368 0.7686 0.3482 0.09 Uiso 1 1 calc R . . C425 C 0.3351(2) 0.6651(5) 0.3874(2) 0.082(3) Uani 1 1 d DU . . H425 H 0.3582 0.6711 0.401 0.098 Uiso 1 1 calc R . . C426 C 0.31465(18) 0.5988(5) 0.3991(2) 0.066(2) Uani 1 1 d DU . . H426 H 0.3233 0.5593 0.421 0.08 Uiso 1 1 calc R . . C431 C 0.22953(18) 0.4638(4) 0.3474(2) 0.061(2) Uani 1 1 d DU . . C432 C 0.24014(19) 0.3855(4) 0.3312(2) 0.062(2) Uani 1 1 d DU . . H432 H 0.2595 0.356 0.3454 0.075 Uiso 1 1 calc R . . C433 C 0.2219(2) 0.3517(5) 0.2939(2) 0.076(2) Uani 1 1 d DU . . H433 H 0.2308 0.3011 0.282 0.091 Uiso 1 1 calc R . . C434 C 0.19185(19) 0.3858(5) 0.2727(2) 0.068(2) Uani 1 1 d DU . . H434 H 0.179 0.3578 0.2488 0.082 Uiso 1 1 calc R . . C435 C 0.1818(2) 0.4635(5) 0.2887(2) 0.076(2) Uani 1 1 d DU . . H435 H 0.1622 0.4916 0.2741 0.092 Uiso 1 1 calc R . . C436 C 0.19927(18) 0.5029(5) 0.3257(2) 0.068(2) Uani 1 1 d DU . . H436 H 0.191 0.5553 0.3363 0.082 Uiso 1 1 calc R . . C441 C 0.22152(19) 0.5580(5) 0.4275(2) 0.0639(19) Uani 1 1 d DU . . C442 C 0.18788(18) 0.5244(5) 0.4285(2) 0.070(2) Uani 1 1 d DU . . H442 H 0.1805 0.4766 0.4109 0.085 Uiso 1 1 calc R . . C443 C 0.1659(2) 0.5625(5) 0.4556(2) 0.079(2) Uani 1 1 d DU . . H443 H 0.1435 0.5387 0.458 0.095 Uiso 1 1 calc R . . C444 C 0.17611(19) 0.6363(5) 0.4798(2) 0.072(2) Uani 1 1 d DU . . H444 H 0.1605 0.6619 0.4981 0.087 Uiso 1 1 calc R . . C445 C 0.2081(2) 0.6711(5) 0.4771(2) 0.078(2) Uani 1 1 d DU . . H445 H 0.2146 0.7215 0.493 0.093 Uiso 1 1 calc R . . C446 C 0.2315(2) 0.6328(5) 0.4508(2) 0.076(2) Uani 1 1 d DU . . H446 H 0.2538 0.6571 0.4487 0.092 Uiso 1 1 calc R . . P5 P 0.25024(5) 0.03820(14) 0.51111(6) 0.0665(6) Uani 1 1 d . . . C511 C 0.2676(2) 0.1006(5) 0.5587(2) 0.065(2) Uani 1 1 d U . . C512 C 0.2981(2) 0.1461(5) 0.5544(2) 0.077(2) Uani 1 1 d U . . H512 H 0.3108 0.1395 0.5294 0.093 Uiso 1 1 calc R . . C513 C 0.3094(2) 0.2026(6) 0.5890(3) 0.094(3) Uani 1 1 d U . . H513 H 0.3296 0.2367 0.5874 0.112 Uiso 1 1 calc R . . C514 C 0.2907(2) 0.2068(5) 0.6246(3) 0.085(3) Uani 1 1 d U . . H514 H 0.2993 0.2421 0.6484 0.103 Uiso 1 1 calc R . . C515 C 0.2603(2) 0.1639(6) 0.6283(3) 0.086(3) Uani 1 1 d U . . H515 H 0.2474 0.1712 0.653 0.103 Uiso 1 1 calc R . . C516 C 0.2492(2) 0.1091(5) 0.5942(2) 0.074(2) Uani 1 1 d U . . H516 H 0.2285 0.077 0.5957 0.089 Uiso 1 1 calc R . . C521 C 0.21831(18) -0.0381(5) 0.5276(2) 0.070(2) Uani 1 1 d DU . . C522 C 0.22883(19) -0.0850(5) 0.5651(2) 0.079(2) Uani 1 1 d DU . . H522 H 0.2503 -0.0747 0.5821 0.095 Uiso 1 1 calc R . . C523 C 0.20573(19) -0.1477(5) 0.5758(3) 0.084(3) Uani 1 1 d DU . . H523 H 0.2124 -0.1856 0.5994 0.1 Uiso 1 1 calc R . . C524 C 0.1739(2) -0.1561(5) 0.5535(2) 0.084(2) Uani 1 1 d DU . . H524 H 0.1581 -0.1959 0.564 0.1 Uiso 1 1 calc R . . C525 C 0.1633(2) -0.1100(5) 0.5166(2) 0.095(3) Uani 1 1 d DU . . H525 H 0.1413 -0.119 0.5005 0.114 Uiso 1 1 calc R . . C526 C 0.1867(2) -0.0494(5) 0.5040(2) 0.081(3) Uani 1 1 d DU . . H526 H 0.1807 -0.0154 0.4787 0.097 Uiso 1 1 calc R . . C531 C 0.28227(17) -0.0257(4) 0.4904(2) 0.059(2) Uani 1 1 d DU . . C532 C 0.31416(19) -0.0450(5) 0.5132(2) 0.077(2) Uani 1 1 d DU . . H532 H 0.3197 -0.02 0.5413 0.092 Uiso 1 1 calc R . . C533 C 0.3384(2) -0.0992(5) 0.4967(2) 0.092(3) Uani 1 1 d DU . . H533 H 0.3597 -0.1117 0.5135 0.11 Uiso 1 1 calc R . . C534 C 0.3308(2) -0.1343(5) 0.4559(2) 0.083(3) Uani 1 1 d DU . . H534 H 0.3472 -0.1705 0.4438 0.1 Uiso 1 1 calc R . . C535 C 0.2993(2) -0.1168(5) 0.4324(3) 0.084(3) Uani 1 1 d DU . . H535 H 0.2939 -0.1424 0.4044 0.101 Uiso 1 1 calc R . . C536 C 0.27537(18) -0.0623(5) 0.4491(2) 0.072(2) Uani 1 1 d DU . . H536 H 0.2541 -0.0498 0.4321 0.086 Uiso 1 1 calc R . . C541 C 0.23277(18) 0.1096(4) 0.4701(2) 0.055(2) Uani 1 1 d DU . . C542 C 0.2526(2) 0.1336(5) 0.4368(2) 0.075(2) Uani 1 1 d DU . . H542 H 0.2745 0.1078 0.4341 0.09 Uiso 1 1 calc R . . C543 C 0.2394(2) 0.1976(5) 0.4068(3) 0.085(3) Uani 1 1 d DU . . H543 H 0.2531 0.215 0.3842 0.102 Uiso 1 1 calc R . . C544 C 0.2071(2) 0.2355(5) 0.4095(2) 0.074(2) Uani 1 1 d DU . . H544 H 0.198 0.2751 0.3879 0.089 Uiso 1 1 calc R . . C545 C 0.1886(2) 0.2146(5) 0.4438(3) 0.087(3) Uani 1 1 d DU . . H545 H 0.1669 0.2414 0.447 0.104 Uiso 1 1 calc R . . C546 C 0.2022(2) 0.1519(5) 0.4753(2) 0.081(3) Uani 1 1 d DU . . H546 H 0.1899 0.1396 0.5 0.097 Uiso 1 1 calc R . . Co1 Co 0 0.90662(11) 0.25 0.0610(5) Uani 1 2 d SDU . . Cl1 Cl 0.12574(5) 0.90653(17) 0.27316(8) 0.1011(8) Uani 1 1 d U . . C10 C 0.08074(19) 0.9074(6) 0.2653(3) 0.125(2) Uani 1 1 d DU . . C12A C 0.0676(2) 0.8272(6) 0.2887(3) 0.149(3) Uani 1 1 d DU . . H12C H 0.0799 0.776 0.2792 0.179 Uiso 1 1 calc R . . H12D H 0.0731 0.8334 0.3208 0.179 Uiso 1 1 calc R . . N13A N 0.02991(18) 0.8156(5) 0.2787(3) 0.166(3) Uani 1 1 d DU . . H13C H 0.0217 0.8097 0.3062 0.199 Uiso 1 1 calc RD . . C14A C 0.01913(17) 0.7377(6) 0.2563(5) 0.192(4) Uani 1 1 d DU . . H14C H 0.0254 0.6883 0.2756 0.231 Uiso 1 1 calc R . . H14D H 0.0316 0.7317 0.2296 0.231 Uiso 1 1 calc RD . . C12B C 0.0698(2) 0.8979(7) 0.2149(3) 0.149(3) Uani 1 1 d DU . . H12E H 0.0828 0.9397 0.1985 0.179 Uiso 1 1 calc R . . H12F H 0.0759 0.8399 0.2052 0.179 Uiso 1 1 calc R . . N13B N 0.03233(17) 0.9121(7) 0.2050(2) 0.160(3) Uani 1 1 d DU . . H13D H 0.0272 0.8585 0.1931 0.192 Uiso 1 1 calc RD . . C14B C 0.0165(3) 0.9606(8) 0.1686(3) 0.203(4) Uani 1 1 d DU . . H14E H 0.0064 0.9202 0.146 0.244 Uiso 1 1 calc R . . H14F H 0.035 0.9932 0.1556 0.244 Uiso 1 1 calc R . . C12C C 0.0673(2) 0.9855(6) 0.2848(3) 0.140(3) Uani 1 1 d DU . . H12G H 0.0779 1.0356 0.2715 0.168 Uiso 1 1 calc R . . H12H H 0.0751 0.9859 0.3165 0.168 Uiso 1 1 calc R . . N13C N 0.02899(19) 0.9955(6) 0.2792(3) 0.163(3) Uani 1 1 d DU . . H13E H 0.0256 1.0419 0.2603 0.195 Uiso 1 1 calc RD . . C14C C 0.0130(3) 1.0251(8) 0.3205(3) 0.201(4) Uani 1 1 d DU . . H14G H 0.0029 1.0829 0.3156 0.241 Uiso 1 1 calc RD . . H14H H 0.0312 1.028 0.3454 0.241 Uiso 1 1 calc R . . Co2 Co 0.5 0.12382(12) 0.25 0.0613(5) Uani 1 2 d SDU . . Cl2 Cl 0.37652(5) 0.12293(17) 0.25179(8) 0.1068(9) Uani 1 1 d U . . C20 C 0.42095(19) 0.1191(6) 0.2503(3) 0.128(2) Uani 1 1 d DU . . C22A C 0.4300(2) 0.1918(6) 0.2244(3) 0.149(3) Uani 1 1 d DU . . H22C H 0.4189 0.2433 0.2356 0.179 Uiso 1 1 calc R . . H22D H 0.4199 0.1829 0.1938 0.179 Uiso 1 1 calc R . . N23A N 0.46761(18) 0.2081(5) 0.2242(3) 0.162(3) Uani 1 1 d DU . . H23C H 0.471 0.2061 0.1945 0.195 Uiso 1 1 calc RD . . C24A C 0.48125(19) 0.2931(6) 0.2380(4) 0.207(4) Uani 1 1 d DU . . H24C H 0.4652 0.319 0.2577 0.249 Uiso 1 1 calc R . . H24D H 0.4811 0.33 0.2117 0.249 Uiso 1 1 calc R . . C22B C 0.4319(2) 0.0400(6) 0.2255(4) 0.170(3) Uani 1 1 d DU . . H22E H 0.4223 -0.0112 0.2389 0.204 Uiso 1 1 calc R . . H22F H 0.4213 0.0435 0.1948 0.204 Uiso 1 1 calc R . . N23B N 0.46865(19) 0.0288(6) 0.2248(3) 0.172(3) Uani 1 1 d DU . . H23D H 0.4736 -0.0155 0.2446 0.206 Uiso 1 1 calc RD . . C24B C 0.4847(3) -0.0022(7) 0.1839(3) 0.205(4) Uani 1 1 d DU . . H24E H 0.4658 -0.0201 0.1616 0.246 Uiso 1 1 calc R . . H24F H 0.4994 -0.0528 0.1916 0.246 Uiso 1 1 calc RD . . C22C C 0.4363(2) 0.1140(8) 0.2975(3) 0.159(3) Uani 1 1 d DU . . H22G H 0.4279 0.1631 0.3139 0.191 Uiso 1 1 calc R . . H22H H 0.428 0.0611 0.3108 0.191 Uiso 1 1 calc R . . N23C N 0.47425(17) 0.1143(6) 0.3020(2) 0.155(3) Uani 1 1 d DU . . H23E H 0.4781 0.1688 0.3134 0.186 Uiso 1 1 calc R . . C24C C 0.4931(3) 0.0660(8) 0.3361(3) 0.185(4) Uani 1 1 d DU . . H24G H 0.4766 0.0384 0.3545 0.222 Uiso 1 1 calc R . . H24H H 0.5083 0.1046 0.355 0.222 Uiso 1 1 calc R . . Na1 Na 0.5 0.6414(4) 0.25 0.172(3) Uani 1 2 d SU . . Na2 Na 0.01931(8) 0.5127(2) 0.47981(11) 0.0738(11) Uani 0.5 1 d PU . . O1 O 0.1333(2) 0.3732(5) 0.3898(4) 0.271(6) Uani 1 1 d . . . O2 O 0.1191(4) 0.4938(7) 0.1915(4) 0.316(7) Uani 1 1 d . . . O3 O 0.0952(2) 0.7740(5) 0.4425(2) 0.169(3) Uani 1 1 d . . . O4 O 0.0899(4) 0.2314(6) 0.3439(4) 0.277(6) Uani 1 1 d . . . O5 O 0.0929(3) 0.7261(7) 0.5267(3) 0.240(5) Uani 1 1 d U . . O6 O 0.01931(8) 0.5127(2) 0.47981(11) 0.0738(11) Uani 0.5 1 d PU . . 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 O111 0.059(3) 0.081(4) 0.050(3) 0.012(3) 0.008(2) 0.011(3) C111 0.095(5) 0.070(5) 0.052(4) 0.016(4) 0.027(4) -0.004(5) C112 0.110(6) 0.060(5) 0.048(4) 0.011(4) 0.023(4) 0.018(5) C113 0.104(6) 0.063(5) 0.047(4) 0.010(4) 0.001(4) -0.003(5) C114 0.074(5) 0.073(6) 0.071(5) -0.004(5) -0.004(4) 0.003(5) S11 0.1062(19) 0.117(2) 0.0945(18) 0.0038(17) -0.0111(16) -0.0174(18) O112 0.121(5) 0.306(9) 0.119(5) 0.017(6) 0.008(5) -0.079(6) O113 0.126(5) 0.155(6) 0.080(4) 0.030(4) -0.002(4) -0.026(5) O114 0.157(6) 0.145(7) 0.222(8) -0.027(6) -0.108(6) -0.004(6) C115 0.085(5) 0.097(6) 0.066(5) 0.006(5) 0.014(4) 0.015(5) C116 0.076(5) 0.093(6) 0.044(4) 0.022(4) 0.003(4) -0.001(5) C11 0.085(5) 0.079(6) 0.059(5) 0.018(5) 0.018(4) -0.003(5) O121 0.070(3) 0.061(3) 0.077(3) -0.007(3) 0.008(3) -0.006(3) C121 0.074(5) 0.047(4) 0.056(4) 0.001(4) -0.003(4) 0.010(4) C122 0.076(5) 0.051(4) 0.048(4) 0.003(4) 0.005(4) -0.003(4) C123 0.079(5) 0.058(5) 0.068(5) 0.009(4) 0.012(4) 0.009(4) C124 0.073(5) 0.061(5) 0.059(4) 0.011(4) 0.002(4) 0.011(4) S12 0.1022(17) 0.0841(17) 0.0974(16) 0.0204(15) 0.0174(14) -0.0151(15) O122 0.141(5) 0.104(5) 0.203(6) 0.068(5) 0.014(5) -0.024(4) O123 0.180(5) 0.164(6) 0.142(5) -0.012(5) 0.070(4) -0.067(5) O124 0.094(4) 0.150(5) 0.138(5) 0.048(4) -0.002(4) -0.028(4) C125 0.081(5) 0.052(5) 0.068(5) 0.004(4) 0.003(4) -0.002(4) C126 0.073(5) 0.053(5) 0.055(4) 0.012(4) -0.004(4) 0.021(4) C12 0.090(6) 0.098(7) 0.049(5) 0.001(5) 0.010(4) 0.012(5) O131 0.089(4) 0.067(4) 0.099(4) 0.004(3) 0.034(3) 0.001(3) C131 0.079(5) 0.064(5) 0.069(4) -0.015(4) 0.024(4) -0.008(4) C132 0.083(5) 0.063(5) 0.076(5) -0.010(4) 0.026(4) -0.021(4) C133 0.089(6) 0.072(6) 0.081(5) -0.012(5) 0.003(5) -0.003(5) C134 0.073(5) 0.064(5) 0.068(5) -0.012(4) 0.008(4) -0.017(4) S13 0.0974(17) 0.120(2) 0.0819(15) -0.0095(16) 0.0263(13) 0.0166(17) O132 0.125(5) 0.253(8) 0.105(5) -0.037(5) 0.037(4) 0.053(6) O133 0.115(5) 0.118(5) 0.121(5) 0.011(4) 0.032(4) 0.028(4) O134 0.112(5) 0.152(6) 0.161(6) 0.014(5) 0.066(4) 0.003(5) C135 0.088(5) 0.069(5) 0.067(5) 0.003(4) 0.008(4) -0.010(5) C136 0.090(5) 0.061(5) 0.061(4) 0.005(4) 0.018(4) -0.010(5) C13 0.072(5) 0.074(6) 0.071(5) -0.003(5) 0.013(4) -0.005(5) O141 0.049(3) 0.081(4) 0.098(4) 0.021(3) 0.005(3) 0.004(3) C141 0.072(5) 0.072(6) 0.069(5) 0.002(5) 0.020(4) -0.028(5) C142 0.064(5) 0.061(5) 0.087(5) 0.006(5) 0.029(4) -0.006(4) C143 0.061(5) 0.092(7) 0.089(6) 0.029(5) 0.012(4) -0.005(5) C144 0.085(6) 0.090(7) 0.083(6) 0.031(5) 0.028(5) 0.041(5) S14 0.128(2) 0.197(3) 0.196(3) 0.102(3) 0.087(2) 0.085(2) O142 0.135(6) 0.310(10) 0.146(6) 0.028(7) 0.004(5) 0.125(6) O143 0.119(5) 0.226(7) 0.184(6) 0.074(6) 0.059(4) 0.057(5) O144 0.159(7) 0.224(8) 0.315(9) 0.159(8) 0.062(7) 0.062(7) C145 0.109(7) 0.066(6) 0.128(7) 0.047(6) 0.063(6) 0.042(5) C146 0.107(6) 0.087(7) 0.066(5) 0.000(5) 0.027(5) -0.035(6) C14 0.133(7) 0.065(6) 0.104(7) 0.014(5) 0.051(6) 0.005(6) O211 0.158(6) 0.106(5) 0.110(5) 0.028(4) 0.045(4) 0.020(5) C211 0.115(6) 0.069(6) 0.083(5) 0.020(5) 0.016(5) 0.002(5) C212 0.122(6) 0.059(5) 0.083(5) 0.008(5) 0.015(5) -0.006(5) C213 0.097(6) 0.077(6) 0.110(6) 0.026(5) 0.000(5) -0.013(5) C214 0.095(6) 0.104(7) 0.127(6) 0.041(6) 0.021(5) -0.006(6) S21 0.148(2) 0.205(4) 0.253(4) 0.096(3) 0.114(2) 0.056(3) O212 0.247(9) 0.310(12) 0.299(10) 0.029(10) 0.154(8) 0.062(9) O213 0.184(7) 0.263(10) 0.329(9) 0.074(9) 0.160(7) 0.017(7) O214 0.156(6) 0.261(9) 0.300(9) 0.137(8) 0.108(6) 0.101(7) C215 0.100(6) 0.085(6) 0.112(6) 0.017(6) 0.006(5) 0.000(5) C216 0.101(6) 0.096(7) 0.086(5) 0.017(5) 0.016(5) -0.014(6) C21 0.094(6) 0.075(6) 0.074(5) 0.005(5) 0.006(5) -0.035(5) O221 0.112(5) 0.115(5) 0.084(4) 0.022(4) -0.002(4) -0.023(4) C221 0.094(7) 0.100(8) 0.075(6) 0.006(6) 0.009(5) -0.001(6) C222 0.157(9) 0.077(7) 0.084(6) -0.010(6) 0.015(6) -0.014(7) C223 0.105(7) 0.055(6) 0.132(8) 0.007(6) 0.019(6) 0.006(5) C224 0.115(8) 0.071(7) 0.099(7) 0.020(6) 0.004(6) 0.018(6) S22 0.0908(19) 0.177(3) 0.145(2) 0.049(2) 0.0133(17) 0.001(2) O222 0.126(5) 0.271(7) 0.187(6) 0.050(6) 0.006(5) -0.046(6) O223 0.148(5) 0.192(7) 0.244(7) 0.032(6) 0.073(5) 0.012(5) O224 0.131(5) 0.219(7) 0.219(6) 0.094(6) 0.011(5) -0.013(5) C225 0.125(8) 0.087(7) 0.069(6) 0.008(5) 0.002(6) 0.001(6) C226 0.136(8) 0.060(6) 0.058(5) 0.003(5) -0.003(5) -0.026(6) C22 0.128(8) 0.139(10) 0.064(6) 0.020(6) 0.013(5) -0.013(8) O231 0.057(3) 0.122(5) 0.085(4) 0.006(4) 0.002(3) -0.005(4) C231 0.109(6) 0.079(6) 0.070(5) 0.010(5) 0.029(5) 0.021(5) C232 0.092(6) 0.104(7) 0.085(6) -0.017(5) 0.027(5) -0.016(6) C233 0.098(6) 0.098(7) 0.120(7) -0.010(6) 0.004(6) -0.011(6) C234 0.101(7) 0.118(8) 0.137(7) 0.005(7) -0.004(6) 0.008(6) S23 0.120(3) 0.284(6) 0.241(5) 0.050(4) -0.062(3) -0.050(3) O232 0.141(7) 0.323(12) 0.219(9) 0.037(9) -0.074(6) 0.028(8) O233 0.174(8) 0.414(13) 0.292(11) 0.117(10) -0.032(8) -0.115(9) O234 0.178(8) 0.312(13) 0.330(12) -0.010(11) -0.108(9) -0.043(9) C235 0.108(7) 0.106(7) 0.146(8) 0.002(7) 0.006(6) -0.008(6) C236 0.092(6) 0.099(6) 0.087(5) -0.020(5) 0.008(5) 0.007(5) C23 0.154(8) 0.126(8) 0.081(6) -0.001(6) 0.032(6) 0.009(7) O241 0.061(3) 0.125(5) 0.082(4) 0.028(4) 0.004(3) 0.027(3) C241 0.080(5) 0.091(6) 0.088(5) 0.012(5) 0.036(4) -0.019(5) C242 0.075(5) 0.092(6) 0.089(5) 0.025(5) 0.019(5) -0.001(5) C243 0.086(6) 0.068(6) 0.118(6) 0.015(5) 0.025(5) 0.012(5) C244 0.072(5) 0.091(6) 0.120(6) 0.035(6) 0.013(5) 0.011(5) S24 0.086(2) 0.190(4) 0.255(4) 0.061(3) -0.006(3) 0.047(2) O242 0.210(8) 0.305(11) 0.339(12) -0.012(10) -0.024(9) 0.180(8) O243 0.062(5) 0.218(9) 0.446(12) 0.121(9) -0.007(7) 0.019(6) O244 0.167(8) 0.277(10) 0.313(11) 0.131(9) -0.017(8) 0.063(8) C245 0.079(6) 0.086(6) 0.094(6) 0.007(5) 0.002(5) -0.006(5) C246 0.073(5) 0.095(6) 0.085(5) 0.006(5) 0.013(5) 0.001(5) C24 0.083(6) 0.147(9) 0.069(5) 0.030(6) 0.006(5) 0.037(7) P3 0.0832(14) 0.0554(13) 0.0529(11) 0.0015(10) 0.0124(10) 0.0064(12) C311 0.051(4) 0.045(4) 0.059(4) 0.009(3) 0.012(3) -0.001(3) C312 0.083(5) 0.072(5) 0.057(4) 0.005(4) 0.017(4) 0.014(4) C313 0.094(5) 0.070(5) 0.069(4) 0.007(4) 0.011(4) 0.016(4) C314 0.085(5) 0.061(5) 0.054(4) 0.010(4) 0.020(3) 0.003(4) C315 0.098(5) 0.055(4) 0.054(4) 0.016(4) 0.023(4) 0.011(4) C316 0.088(5) 0.058(5) 0.065(4) 0.003(4) 0.022(4) 0.005(4) C321 0.086(5) 0.070(5) 0.054(4) 0.006(4) 0.010(4) 0.014(4) C322 0.090(5) 0.077(5) 0.074(5) 0.008(4) 0.030(4) 0.013(4) C323 0.102(6) 0.101(5) 0.069(5) -0.002(5) 0.016(4) 0.011(5) C324 0.121(7) 0.094(6) 0.060(5) 0.006(5) 0.014(4) 0.039(5) C325 0.125(7) 0.076(5) 0.058(5) 0.013(4) 0.007(4) 0.034(5) C326 0.130(7) 0.066(5) 0.042(4) 0.016(4) 0.003(4) 0.020(5) C331 0.090(4) 0.072(5) 0.052(4) -0.004(4) 0.012(4) 0.026(4) C332 0.106(5) 0.095(6) 0.063(4) -0.017(4) 0.002(4) 0.020(5) C333 0.105(5) 0.108(7) 0.084(5) -0.020(5) -0.011(4) 0.016(5) C334 0.133(5) 0.104(7) 0.065(4) -0.019(5) -0.009(5) 0.027(6) C335 0.137(6) 0.115(7) 0.059(4) -0.029(5) 0.007(5) 0.019(6) C336 0.123(5) 0.113(7) 0.035(4) 0.006(4) 0.000(4) 0.022(5) C341 0.087(4) 0.061(5) 0.058(4) 0.008(4) 0.024(4) 0.003(4) C342 0.128(5) 0.054(5) 0.054(4) -0.006(4) 0.028(4) -0.002(4) C343 0.156(6) 0.062(5) 0.082(5) 0.002(4) 0.047(5) -0.002(5) C344 0.141(6) 0.068(5) 0.127(6) -0.003(5) 0.051(5) -0.009(5) C345 0.114(5) 0.073(6) 0.139(7) -0.003(5) 0.032(5) -0.025(5) C346 0.091(5) 0.060(5) 0.105(5) -0.001(4) 0.034(4) -0.005(4) P4 0.0863(14) 0.0520(13) 0.0526(11) -0.0020(10) 0.0072(10) 0.0055(11) C411 0.095(5) 0.058(4) 0.054(4) 0.003(3) -0.006(3) 0.015(4) C412 0.102(5) 0.072(5) 0.069(5) -0.001(4) -0.012(4) 0.024(4) C413 0.132(6) 0.057(5) 0.089(5) 0.004(4) -0.003(4) 0.024(5) C414 0.131(6) 0.064(5) 0.093(5) 0.014(5) -0.010(5) 0.016(5) C415 0.114(6) 0.057(5) 0.075(5) 0.017(4) -0.001(4) 0.006(5) C416 0.107(5) 0.063(5) 0.045(4) -0.004(3) -0.010(4) 0.001(4) C421 0.072(4) 0.055(4) 0.046(4) -0.006(3) 0.006(3) 0.012(3) C422 0.072(4) 0.049(4) 0.044(4) -0.007(3) 0.002(3) 0.005(3) C423 0.083(5) 0.055(5) 0.084(5) -0.004(4) 0.017(4) -0.004(4) C424 0.085(5) 0.072(5) 0.069(5) -0.016(4) 0.014(4) -0.002(5) C425 0.085(5) 0.072(6) 0.089(6) -0.016(4) 0.013(4) 0.000(4) C426 0.083(5) 0.059(5) 0.054(4) -0.014(4) -0.008(4) 0.006(4) C431 0.070(5) 0.052(4) 0.061(4) -0.010(3) 0.005(3) 0.006(4) C432 0.080(5) 0.047(4) 0.059(4) 0.002(4) 0.003(4) 0.008(4) C433 0.107(6) 0.066(5) 0.055(4) -0.015(4) 0.005(4) 0.012(4) C434 0.075(5) 0.062(5) 0.068(5) 0.006(4) 0.012(4) -0.002(4) C435 0.080(6) 0.064(5) 0.082(5) 0.007(4) -0.009(4) 0.008(4) C436 0.082(5) 0.068(5) 0.055(4) -0.003(4) 0.012(3) 0.012(4) C441 0.091(4) 0.058(4) 0.043(4) 0.004(3) 0.012(3) 0.007(4) C442 0.083(4) 0.080(5) 0.049(4) 0.003(4) 0.008(4) 0.013(4) C443 0.095(5) 0.095(5) 0.046(4) 0.008(4) 0.009(4) 0.014(4) C444 0.092(5) 0.077(5) 0.048(4) 0.008(4) 0.014(4) 0.028(4) C445 0.110(5) 0.066(5) 0.058(4) -0.003(4) 0.012(4) 0.025(4) C446 0.105(5) 0.070(5) 0.057(4) -0.002(4) 0.023(4) 0.001(4) P5 0.0839(14) 0.0517(13) 0.0670(12) 0.0002(11) 0.0239(11) -0.0026(12) C511 0.106(5) 0.044(5) 0.046(4) 0.002(4) 0.010(4) 0.000(4) C512 0.121(6) 0.046(5) 0.067(5) 0.004(4) 0.020(4) -0.015(5) C513 0.120(6) 0.080(6) 0.081(5) -0.011(5) 0.013(5) -0.024(5) C514 0.128(6) 0.049(5) 0.077(5) -0.016(4) 0.000(5) 0.013(5) C515 0.106(6) 0.087(7) 0.066(5) -0.019(4) 0.018(5) 0.016(5) C516 0.088(5) 0.084(6) 0.050(4) 0.003(4) 0.001(4) 0.006(5) C521 0.088(5) 0.057(5) 0.072(5) 0.006(4) 0.036(4) 0.001(4) C522 0.082(5) 0.072(6) 0.088(5) 0.033(5) 0.025(4) 0.000(4) C523 0.104(6) 0.055(5) 0.095(6) 0.023(5) 0.024(4) 0.010(5) C524 0.109(5) 0.063(5) 0.086(5) 0.001(4) 0.045(4) -0.018(5) C525 0.126(6) 0.105(7) 0.058(5) 0.009(5) 0.026(4) -0.035(5) C526 0.114(6) 0.063(6) 0.067(5) 0.009(4) 0.016(4) -0.005(5) C531 0.069(4) 0.045(5) 0.069(4) -0.001(4) 0.032(3) 0.001(4) C532 0.079(5) 0.081(6) 0.072(5) -0.005(4) 0.016(4) 0.016(5) C533 0.096(6) 0.105(7) 0.074(5) -0.004(5) 0.006(4) 0.041(5) C534 0.094(5) 0.081(6) 0.077(5) 0.003(4) 0.027(4) 0.029(5) C535 0.102(6) 0.070(6) 0.085(5) -0.025(5) 0.024(4) -0.003(5) C536 0.059(4) 0.079(6) 0.078(5) -0.016(4) 0.014(4) 0.003(4) C541 0.074(5) 0.046(5) 0.045(4) 0.007(4) 0.004(3) 0.000(4) C542 0.100(6) 0.054(5) 0.070(5) 0.006(4) 0.009(4) -0.008(5) C543 0.112(6) 0.066(6) 0.079(5) 0.014(4) 0.016(5) -0.016(5) C544 0.103(6) 0.040(5) 0.076(5) 0.012(4) -0.008(5) -0.007(4) C545 0.098(6) 0.068(6) 0.094(6) -0.006(5) 0.010(5) 0.012(5) C546 0.114(6) 0.071(6) 0.062(5) 0.004(4) 0.030(5) 0.014(5) Co1 0.0564(10) 0.0510(11) 0.0793(11) 0 0.0265(9) 0 Cl1 0.0561(12) 0.128(2) 0.1234(17) 0.0231(16) 0.0313(12) 0.0081(14) C10 0.072(4) 0.154(5) 0.153(5) 0.010(5) 0.024(4) 0.012(4) C12A 0.084(5) 0.152(6) 0.210(6) 0.037(5) 0.008(5) 0.009(5) N13A 0.100(5) 0.144(5) 0.246(6) 0.045(5) -0.028(5) 0.001(5) C14A 0.119(7) 0.159(7) 0.282(8) 0.003(7) -0.060(7) 0.007(6) C12B 0.084(5) 0.219(6) 0.148(5) 0.001(5) 0.027(5) 0.021(5) N13B 0.092(4) 0.257(6) 0.135(4) 0.006(4) 0.034(4) 0.020(5) C14B 0.162(7) 0.273(8) 0.179(7) 0.043(7) 0.041(7) 0.022(7) C12C 0.079(5) 0.157(6) 0.183(6) -0.028(5) 0.004(5) -0.001(5) N13C 0.101(5) 0.165(5) 0.220(5) -0.073(5) 0.005(5) -0.012(5) C14C 0.140(7) 0.226(8) 0.235(8) -0.083(7) 0.018(7) -0.018(7) Co2 0.0386(9) 0.0812(14) 0.0636(11) 0 0.0022(8) 0 Cl2 0.0570(13) 0.126(2) 0.140(2) 0.0116(18) 0.0197(13) -0.0047(14) C20 0.064(4) 0.165(5) 0.161(5) 0.004(5) 0.038(4) -0.015(4) C22A 0.073(5) 0.174(6) 0.200(6) 0.053(5) 0.018(5) 0.002(5) N23A 0.096(5) 0.172(5) 0.217(5) 0.073(5) -0.001(5) -0.004(5) C24A 0.147(7) 0.219(8) 0.248(8) 0.048(8) -0.021(7) -0.008(7) C22B 0.091(5) 0.193(6) 0.226(6) -0.036(6) 0.017(5) -0.020(5) N23B 0.100(5) 0.186(5) 0.230(5) -0.059(5) 0.020(5) -0.039(5) C24B 0.157(7) 0.212(8) 0.245(8) -0.065(7) 0.020(7) -0.042(7) C22C 0.093(5) 0.215(6) 0.173(6) 0.013(6) 0.035(5) -0.002(5) N23C 0.109(5) 0.216(6) 0.141(4) 0.022(4) 0.021(4) 0.008(5) C24C 0.141(7) 0.234(8) 0.178(7) 0.004(7) 0.005(6) 0.037(7) Na1 0.128(4) 0.078(4) 0.333(7) 0 0.151(4) 0 Na2 0.0541(18) 0.071(2) 0.106(2) 0.010(2) 0.0566(17) -0.0116(18) O1 0.108(6) 0.133(7) 0.540(17) 0.118(9) -0.134(8) -0.035(5) O2 0.448(18) 0.194(11) 0.286(14) -0.013(10) -0.071(13) -0.035(13) O3 0.223(8) 0.167(8) 0.127(6) 0.017(5) 0.067(5) -0.008(7) O4 0.482(17) 0.099(7) 0.260(11) 0.017(8) 0.086(11) 0.046(10) O5 0.237(7) 0.255(8) 0.230(7) 0.024(7) 0.033(6) -0.017(7) O6 0.0541(18) 0.071(2) 0.106(2) 0.010(2) 0.0566(17) -0.0116(18) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 O111 C111 1.408(8) . ? C111 C112 1.383(9) . ? C111 C116 1.394(9) . ? C112 C113 1.373(9) . ? C112 C12 1.604(9) . ? C113 C114 1.374(9) . ? C113 H113 0.95 . ? C114 C115 1.376(9) . ? C114 S11 1.723(7) . ? S11 O112 1.408(7) . ? S11 O113 1.409(6) . ? S11 O114 1.435(7) . ? C115 C116 1.378(9) . ? C115 H115 0.95 . ? C116 C11 1.505(10) . ? C11 C142 1.521(10) . ? C11 H11A 0.99 . ? C11 H11B 0.99 . ? O121 C121 1.381(8) . ? C121 C126 1.360(9) . ? C121 C122 1.364(9) . ? C122 C123 1.426(9) . ? C122 C13 1.522(9) . ? C123 C124 1.397(9) . ? C123 H123 0.95 . ? C124 C125 1.437(9) . ? C124 S12 1.723(7) . ? S12 O122 1.387(6) . ? S12 O124 1.399(6) . ? S12 O123 1.427(6) . ? C125 C126 1.408(10) . ? C125 H125 0.95 . ? C126 C12 1.523(9) . ? C12 H12A 0.99 . ? C12 H12B 0.99 . ? O131 C131 1.312(8) . ? C131 C136 1.411(10) . ? C131 C132 1.449(10) . ? C132 C133 1.402(10) . ? C132 C14 1.527(9) . ? C133 C134 1.411(10) . ? C133 H133 0.95 . ? C134 C135 1.375(10) . ? C134 S13 1.715(7) . ? S13 O132 1.396(6) . ? S13 O133 1.400(6) . ? S13 O134 1.405(7) . ? C135 C136 1.412(10) . ? C135 H135 0.95 . ? C136 C13 1.493(10) . ? C13 H13A 0.99 . ? C13 H13B 0.99 . ? O141 C141 1.343(9) . ? C141 C146 1.379(11) . ? C141 C142 1.425(10) . ? C142 C143 1.390(10) . ? C143 C144 1.341(11) . ? C143 H143 0.95 . ? C144 C145 1.259(11) . ? C144 S14 1.732(7) . ? S14 O142 1.337(7) . ? S14 O143 1.378(7) . ? S14 O144 1.544(8) . ? C145 C146 1.432(11) . ? C145 H145 0.95 . ? C146 C14 1.499(11) . ? C14 H14A 0.99 . ? C14 H14B 0.99 . ? O211 C211 1.335(10) . ? C211 C216 1.369(10) . ? C211 C212 1.461(10) . ? C212 C213 1.308(10) . ? C212 C22 1.518(10) . ? C213 C214 1.468(10) . ? C213 H213 0.95 . ? C214 C215 1.397(10) . ? C214 S21 1.715(8) . ? S21 O212 1.380(9) . ? S21 O214 1.384(8) . ? S21 O213 1.396(8) . ? C215 C216 1.392(10) . ? C215 H215 0.95 . ? C216 C21 1.564(11) . ? C21 C242 1.463(10) . ? C21 H21A 0.99 . ? C21 H21B 0.99 . ? O221 C221 1.369(10) . ? C221 C226 1.331(11) . ? C221 C222 1.454(12) . ? C222 C223 1.365(12) . ? C222 C23 1.500(12) . ? C223 C224 1.403(12) . ? C223 H223 0.95 . ? C224 C225 1.430(11) . ? C224 S22 1.707(8) . ? S22 O222 1.330(7) . ? S22 O224 1.396(7) . ? S22 O223 1.406(8) . ? C225 C226 1.405(12) . ? C225 H225 0.95 . ? C226 C22 1.498(11) . ? C22 H22A 0.99 . ? C22 H22B 0.99 . ? O231 C231 1.319(9) . ? C231 C236 1.384(12) . ? C231 C232 1.415(11) . ? C232 C233 1.403(11) . ? C232 C24 1.510(12) . ? C233 C234 1.347(13) . ? C233 H233 0.95 . ? C234 C235 1.416(13) . ? C234 S23 1.730(8) . ? S23 O234 1.303(10) . ? S23 O232 1.388(9) . ? S23 O233 1.439(9) . ? C235 C236 1.374(11) . ? C235 H235 0.95 . ? C236 C23 1.572(11) . ? C23 H23A 0.99 . ? C23 H23B 0.99 . ? O241 C241 1.357(9) . ? C241 C246 1.379(11) . ? C241 C242 1.440(12) . ? C242 C243 1.342(11) . ? C243 C244 1.448(11) . ? C243 H243 0.95 . ? C244 C245 1.376(11) . ? C244 S24 1.750(7) . ? S24 O242 1.327(9) . ? S24 O243 1.365(8) . ? S24 O244 1.476(9) . ? C245 C246 1.356(11) . ? C245 H245 0.95 . ? C246 C24 1.521(12) . ? C24 H24A 0.99 . ? C24 H24B 0.99 . ? P3 C331 1.776(7) . ? P3 C321 1.781(7) . ? P3 C341 1.790(7) . ? P3 C311 1.799(6) . ? C311 C316 1.365(8) . ? C311 C312 1.373(8) . ? C312 C313 1.399(8) . ? C312 H312 0.95 . ? C313 C314 1.361(8) . ? C313 H313 0.95 . ? C314 C315 1.345(8) . ? C314 H314 0.95 . ? C315 C316 1.403(8) . ? C315 H315 0.95 . ? C316 H316 0.95 . ? C321 C326 1.370(8) . ? C321 C322 1.390(8) . ? C322 C323 1.417(9) . ? C322 H322 0.95 . ? C323 C324 1.338(9) . ? C323 H323 0.95 . ? C324 C325 1.357(9) . ? C324 H324 0.95 . ? C325 C326 1.405(9) . ? C325 H325 0.95 . ? C326 H326 0.95 . ? C331 C332 1.384(8) . ? C331 C336 1.407(8) . ? C332 C333 1.385(8) . ? C332 H332 0.95 . ? C333 C334 1.373(9) . ? C333 H333 0.95 . ? C334 C335 1.380(9) . ? C334 H334 0.95 . ? C335 C336 1.402(9) . ? C335 H335 0.95 . ? C336 H336 0.95 . ? C341 C346 1.367(8) . ? C341 C342 1.385(8) . ? C342 C343 1.380(9) . ? C342 H342 0.95 . ? C343 C344 1.333(9) . ? C343 H343 0.95 . ? C344 C345 1.380(9) . ? C344 H344 0.95 . ? C345 C346 1.372(9) . ? C345 H345 0.95 . ? C346 H346 0.95 . ? P4 C431 1.762(7) . ? P4 C421 1.789(7) . ? P4 C411 1.791(7) . ? P4 C441 1.804(7) . ? C411 C416 1.393(8) . ? C411 C412 1.394(9) . ? C412 C413 1.413(8) . ? C412 H412 0.95 . ? C413 C414 1.356(9) . ? C413 H413 0.95 . ? C414 C415 1.373(9) . ? C414 H414 0.95 . ? C415 C416 1.373(8) . ? C415 H415 0.95 . ? C416 H416 0.95 . ? C421 C426 1.374(8) . ? C421 C422 1.399(8) . ? C422 C423 1.354(8) . ? C422 H422 0.95 . ? C423 C424 1.343(8) . ? C423 H423 0.95 . ? C424 C425 1.375(9) . ? C424 H424 0.95 . ? C425 C426 1.373(9) . ? C425 H425 0.95 . ? C426 H426 0.95 . ? C431 C432 1.399(8) . ? C431 C436 1.426(8) . ? C432 C433 1.387(8) . ? C432 H432 0.95 . ? C433 C434 1.381(9) . ? C433 H433 0.95 . ? C434 C435 1.383(9) . ? C434 H434 0.95 . ? C435 C436 1.405(9) . ? C435 H435 0.95 . ? C436 H436 0.95 . ? C441 C442 1.403(9) . ? C441 C446 1.406(9) . ? C442 C443 1.380(9) . ? C442 H442 0.95 . ? C443 C444 1.408(9) . ? C443 H443 0.95 . ? C444 C445 1.360(9) . ? C444 H444 0.95 . ? C445 C446 1.399(9) . ? C445 H445 0.95 . ? C446 H446 0.95 . ? P5 C531 1.755(7) . ? P5 C541 1.767(7) . ? P5 C521 1.822(7) . ? P5 C511 1.826(7) . ? C511 C516 1.362(10) . ? C511 C512 1.394(10) . ? C512 C513 1.417(10) . ? C512 H512 0.95 . ? C513 C514 1.368(11) . ? C513 H513 0.95 . ? C514 C515 1.364(11) . ? C514 H514 0.95 . ? C515 C516 1.387(10) . ? C515 H515 0.95 . ? C516 H516 0.95 . ? C521 C526 1.366(8) . ? C521 C522 1.391(8) . ? C522 C523 1.388(9) . ? C522 H522 0.95 . ? C523 C524 1.352(8) . ? C523 H523 0.95 . ? C524 C525 1.371(9) . ? C524 H524 0.95 . ? C525 C526 1.391(9) . ? C525 H525 0.95 . ? C526 H526 0.95 . ? C531 C532 1.388(8) . ? C531 C536 1.392(8) . ? C532 C533 1.392(9) . ? C532 H532 0.95 . ? C533 C534 1.373(9) . ? C533 H533 0.95 . ? C534 C535 1.380(9) . ? C534 H534 0.95 . ? C535 C536 1.390(9) . ? C535 H535 0.95 . ? C536 H536 0.95 . ? C541 C546 1.375(9) . ? C541 C542 1.383(9) . ? C542 C543 1.420(9) . ? C542 H542 0.95 . ? C543 C544 1.393(9) . ? C543 H543 0.95 . ? C544 C545 1.364(9) . ? C544 H544 0.95 . ? C545 C546 1.439(9) . ? C545 H545 0.95 . ? C546 H546 0.95 . ? Co1 N13B 1.946(7) 4_556 ? Co1 N13B 1.946(7) . ? Co1 N13C 1.949(8) . ? Co1 N13C 1.949(8) 4_556 ? Co1 N13A 1.986(8) . ? Co1 N13A 1.986(8) 4_556 ? Cl1 C10 1.730(8) . ? C10 C12C 1.477(10) . ? C10 C12A 1.555(11) . ? C10 C12B 1.568(10) . ? C12A N13A 1.469(9) . ? C12A H12C 0.99 . ? C12A H12D 0.99 . ? N13A C14A 1.443(11) . ? N13A H13C 0.93 . ? C14A C14A 1.489(12) 4_556 ? C14A H14C 0.99 . ? C14A H14D 0.99 . ? C12B N13B 1.466(9) . ? C12B H12E 0.99 . ? C12B H12F 0.99 . ? N13B C14B 1.438(10) . ? N13B H13D 0.93 . ? C14B C14C 1.580(11) 4_556 ? C14B H14E 0.99 . ? C14B H14F 0.99 . ? C12C N13C 1.481(9) . ? C12C H12G 0.99 . ? C12C H12H 0.99 . ? N13C C14C 1.530(10) . ? N13C H13E 0.93 . ? C14C C14B 1.580(11) 4_556 ? C14C H14G 0.99 . ? C14C H14H 0.99 . ? Co2 N23A 1.935(8) 4_656 ? Co2 N23A 1.935(7) . ? Co2 N23C 1.962(7) . ? Co2 N23C 1.962(7) 4_656 ? Co2 N23B 2.023(8) . ? Co2 N23B 2.023(8) 4_656 ? Cl2 C20 1.720(7) . ? C20 C22A 1.449(10) . ? C20 C22C 1.511(10) . ? C20 C22B 1.535(11) . ? C22A N23A 1.475(9) . ? C22A H22C 0.99 . ? C22A H22D 0.99 . ? N23A C24A 1.479(11) . ? N23A H23C 0.93 . ? C24A C24A 1.560(13) 4_656 ? C24A H24C 0.99 . ? C24A H24D 0.99 . ? C22B N23B 1.429(9) . ? C22B H22E 0.99 . ? C22B H22F 0.99 . ? N23B C24B 1.529(9) . ? N23B H23D 0.93 . ? C24B C24C 1.534(10) 4_656 ? C24B H24E 0.99 . ? C24B H24F 0.99 . ? C22C N23C 1.457(9) . ? C22C H22G 0.99 . ? C22C H22H 0.99 . ? N23C C24C 1.430(10) . ? N23C H23E 0.93 . ? C24C C24B 1.534(10) 4_656 ? C24C H24G 0.99 . ? C24C H24H 0.99 . ? Na2 Na2 2.064(5) 3_566 ? Na2 O6 2.064(5) 3_566 ? 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 C112 C111 C116 119.8(7) . . ? C112 C111 O111 120.1(6) . . ? C116 C111 O111 120.1(7) . . ? C113 C112 C111 120.8(7) . . ? C113 C112 C12 120.2(7) . . ? C111 C112 C12 119.0(7) . . ? C114 C113 C112 119.9(7) . . ? C114 C113 H113 120.1 . . ? C112 C113 H113 120.1 . . ? C113 C114 C115 119.5(7) . . ? C113 C114 S11 120.2(6) . . ? C115 C114 S11 120.3(6) . . ? O112 S11 O113 108.7(5) . . ? O112 S11 O114 111.2(6) . . ? O113 S11 O114 110.8(5) . . ? O112 S11 C114 108.5(4) . . ? O113 S11 C114 110.4(4) . . ? O114 S11 C114 107.1(4) . . ? C114 C115 C116 121.7(7) . . ? C114 C115 H115 119.1 . . ? C116 C115 H115 119.1 . . ? C115 C116 C111 118.3(8) . . ? C115 C116 C11 120.4(7) . . ? C111 C116 C11 121.3(7) . . ? C116 C11 C142 115.5(6) . . ? C116 C11 H11A 108.4 . . ? C142 C11 H11A 108.4 . . ? C116 C11 H11B 108.4 . . ? C142 C11 H11B 108.4 . . ? H11A C11 H11B 107.5 . . ? C126 C121 C122 123.9(7) . . ? C126 C121 O121 118.5(6) . . ? C122 C121 O121 117.5(6) . . ? C121 C122 C123 118.6(7) . . ? C121 C122 C13 122.1(7) . . ? C123 C122 C13 119.2(6) . . ? C124 C123 C122 120.1(7) . . ? C124 C123 H123 119.9 . . ? C122 C123 H123 119.9 . . ? C123 C124 C125 118.3(6) . . ? C123 C124 S12 122.1(5) . . ? C125 C124 S12 119.4(6) . . ? O122 S12 O124 109.6(5) . . ? O122 S12 O123 111.0(5) . . ? O124 S12 O123 110.0(4) . . ? O122 S12 C124 110.0(4) . . ? O124 S12 C124 108.0(4) . . ? O123 S12 C124 108.2(4) . . ? C126 C125 C124 120.3(7) . . ? C126 C125 H125 119.8 . . ? C124 C125 H125 119.8 . . ? C121 C126 C125 118.5(7) . . ? C121 C126 C12 123.5(7) . . ? C125 C126 C12 117.9(7) . . ? C126 C12 C112 111.0(6) . . ? C126 C12 H12A 109.4 . . ? C112 C12 H12A 109.4 . . ? C126 C12 H12B 109.4 . . ? C112 C12 H12B 109.4 . . ? H12A C12 H12B 108 . . ? O131 C131 C136 119.9(7) . . ? O131 C131 C132 122.5(7) . . ? C136 C131 C132 117.6(7) . . ? C133 C132 C131 121.0(7) . . ? C133 C132 C14 116.7(7) . . ? C131 C132 C14 122.3(7) . . ? C132 C133 C134 119.7(7) . . ? C132 C133 H133 120.1 . . ? C134 C133 H133 120.1 . . ? C135 C134 C133 119.2(7) . . ? C135 C134 S13 120.3(6) . . ? C133 C134 S13 120.5(6) . . ? O132 S13 O133 113.7(5) . . ? O132 S13 O134 108.4(5) . . ? O133 S13 O134 111.5(4) . . ? O132 S13 C134 107.3(4) . . ? O133 S13 C134 108.6(4) . . ? O134 S13 C134 107.1(4) . . ? C134 C135 C136 122.7(7) . . ? C134 C135 H135 118.6 . . ? C136 C135 H135 118.6 . . ? C131 C136 C135 119.4(7) . . ? C131 C136 C13 119.0(7) . . ? C135 C136 C13 120.9(7) . . ? C136 C13 C122 111.3(6) . . ? C136 C13 H13A 109.4 . . ? C122 C13 H13A 109.4 . . ? C136 C13 H13B 109.4 . . ? C122 C13 H13B 109.4 . . ? H13A C13 H13B 108 . . ? O141 C141 C146 122.2(7) . . ? O141 C141 C142 119.6(7) . . ? C146 C141 C142 118.1(8) . . ? C143 C142 C141 116.9(7) . . ? C143 C142 C11 120.1(7) . . ? C141 C142 C11 122.7(7) . . ? C144 C143 C142 124.4(8) . . ? C144 C143 H143 117.8 . . ? C142 C143 H143 117.8 . . ? C145 C144 C143 117.2(8) . . ? C145 C144 S14 116.5(7) . . ? C143 C144 S14 126.3(7) . . ? O142 S14 O143 128.1(5) . . ? O142 S14 O144 102.4(6) . . ? O143 S14 O144 104.7(6) . . ? O142 S14 C144 105.1(5) . . ? O143 S14 C144 107.5(4) . . ? O144 S14 C144 107.6(5) . . ? C144 C145 C146 125.8(9) . . ? C144 C145 H145 117.1 . . ? C146 C145 H145 117.1 . . ? C141 C146 C145 116.8(8) . . ? C141 C146 C14 117.7(8) . . ? C145 C146 C14 125.0(8) . . ? C146 C14 C132 111.7(7) . . ? C146 C14 H14A 109.3 . . ? C132 C14 H14A 109.3 . . ? C146 C14 H14B 109.3 . . ? C132 C14 H14B 109.3 . . ? H14A C14 H14B 107.9 . . ? O211 C211 C216 123.7(8) . . ? O211 C211 C212 116.4(7) . . ? C216 C211 C212 119.8(8) . . ? C213 C212 C211 117.9(8) . . ? C213 C212 C22 119.6(8) . . ? C211 C212 C22 122.5(8) . . ? C212 C213 C214 123.2(8) . . ? C212 C213 H213 118.4 . . ? C214 C213 H213 118.4 . . ? C215 C214 C213 117.7(7) . . ? C215 C214 S21 121.2(7) . . ? C213 C214 S21 120.9(6) . . ? O212 S21 O214 97.8(7) . . ? O212 S21 O213 102.6(7) . . ? O214 S21 O213 125.5(6) . . ? O212 S21 C214 112.6(6) . . ? O214 S21 C214 108.2(5) . . ? O213 S21 C214 109.4(5) . . ? C216 C215 C214 118.8(8) . . ? C216 C215 H215 120.6 . . ? C214 C215 H215 120.6 . . ? C211 C216 C215 122.3(8) . . ? C211 C216 C21 121.8(8) . . ? C215 C216 C21 115.7(8) . . ? C242 C21 C216 113.5(7) . . ? C242 C21 H21A 108.9 . . ? C216 C21 H21A 108.9 . . ? C242 C21 H21B 108.9 . . ? C216 C21 H21B 108.9 . . ? H21A C21 H21B 107.7 . . ? C226 C221 O221 117.7(8) . . ? C226 C221 C222 122.4(9) . . ? O221 C221 C222 119.9(8) . . ? C223 C222 C221 118.0(8) . . ? C223 C222 C23 123.0(9) . . ? C221 C222 C23 119.1(9) . . ? C222 C223 C224 121.6(9) . . ? C222 C223 H223 119.2 . . ? C224 C223 H223 119.2 . . ? C223 C224 C225 118.0(8) . . ? C223 C224 S22 121.6(7) . . ? C225 C224 S22 120.2(7) . . ? O222 S22 O224 128.9(6) . . ? O222 S22 O223 92.5(5) . . ? O224 S22 O223 105.1(6) . . ? O222 S22 C224 108.6(5) . . ? O224 S22 C224 110.5(5) . . ? O223 S22 C224 107.8(5) . . ? C226 C225 C224 120.8(8) . . ? C226 C225 H225 119.6 . . ? C224 C225 H225 119.6 . . ? C221 C226 C225 118.9(8) . . ? C221 C226 C22 123.2(8) . . ? C225 C226 C22 116.7(8) . . ? C226 C22 C212 113.8(7) . . ? C226 C22 H22A 108.8 . . ? C212 C22 H22A 108.8 . . ? C226 C22 H22B 108.8 . . ? C212 C22 H22B 108.8 . . ? H22A C22 H22B 107.7 . . ? O231 C231 C236 122.6(8) . . ? O231 C231 C232 122.0(8) . . ? C236 C231 C232 115.4(9) . . ? C233 C232 C231 123.6(9) . . ? C233 C232 C24 114.7(9) . . ? C231 C232 C24 121.2(8) . . ? C234 C233 C232 119.2(9) . . ? C234 C233 H233 120.4 . . ? C232 C233 H233 120.4 . . ? C233 C234 C235 118.4(9) . . ? C233 C234 S23 121.1(8) . . ? C235 C234 S23 120.5(8) . . ? O234 S23 O232 117.1(8) . . ? O234 S23 O233 104.5(8) . . ? O232 S23 O233 111.9(7) . . ? O234 S23 C234 108.0(7) . . ? O232 S23 C234 110.4(6) . . ? O233 S23 C234 104.0(6) . . ? C236 C235 C234 122.0(10) . . ? C236 C235 H235 119 . . ? C234 C235 H235 119 . . ? C235 C236 C231 121.2(9) . . ? C235 C236 C23 120.1(9) . . ? C231 C236 C23 118.6(8) . . ? C222 C23 C236 113.4(8) . . ? C222 C23 H23A 108.9 . . ? C236 C23 H23A 108.9 . . ? C222 C23 H23B 108.9 . . ? C236 C23 H23B 108.9 . . ? H23A C23 H23B 107.7 . . ? O241 C241 C246 119.7(8) . . ? O241 C241 C242 117.5(8) . . ? C246 C241 C242 122.5(8) . . ? C243 C242 C241 115.6(8) . . ? C243 C242 C21 122.3(9) . . ? C241 C242 C21 121.4(8) . . ? C242 C243 C244 122.3(8) . . ? C242 C243 H243 118.9 . . ? C244 C243 H243 118.9 . . ? C245 C244 C243 118.7(7) . . ? C245 C244 S24 121.9(7) . . ? C243 C244 S24 119.2(7) . . ? O242 S24 O243 128.5(7) . . ? O242 S24 O244 102.4(7) . . ? O243 S24 O244 96.3(7) . . ? O242 S24 C244 110.3(6) . . ? O243 S24 C244 109.6(5) . . ? O244 S24 C244 106.3(5) . . ? C246 C245 C244 120.8(8) . . ? C246 C245 H245 119.6 . . ? C244 C245 H245 119.6 . . ? C245 C246 C241 119.5(9) . . ? C245 C246 C24 116.1(8) . . ? C241 C246 C24 123.8(8) . . ? C232 C24 C246 116.5(7) . . ? C232 C24 H24A 108.2 . . ? C246 C24 H24A 108.2 . . ? C232 C24 H24B 108.2 . . ? C246 C24 H24B 108.2 . . ? H24A C24 H24B 107.3 . . ? C331 P3 C321 113.1(3) . . ? C331 P3 C341 107.8(3) . . ? C321 P3 C341 108.6(3) . . ? C331 P3 C311 110.7(3) . . ? C321 P3 C311 108.4(3) . . ? C341 P3 C311 108.1(3) . . ? C316 C311 C312 121.0(6) . . ? C316 C311 P3 120.8(5) . . ? C312 C311 P3 118.1(5) . . ? C311 C312 C313 118.4(6) . . ? C311 C312 H312 120.8 . . ? C313 C312 H312 120.8 . . ? C314 C313 C312 120.3(7) . . ? C314 C313 H313 119.9 . . ? C312 C313 H313 119.9 . . ? C315 C314 C313 120.7(7) . . ? C315 C314 H314 119.7 . . ? C313 C314 H314 119.7 . . ? C314 C315 C316 120.2(7) . . ? C314 C315 H315 119.9 . . ? C316 C315 H315 119.9 . . ? C311 C316 C315 119.0(6) . . ? C311 C316 H316 120.5 . . ? C315 C316 H316 120.5 . . ? C326 C321 C322 120.7(7) . . ? C326 C321 P3 121.0(6) . . ? C322 C321 P3 118.3(5) . . ? C321 C322 C323 118.2(7) . . ? C321 C322 H322 120.9 . . ? C323 C322 H322 120.9 . . ? C324 C323 C322 119.8(7) . . ? C324 C323 H323 120.1 . . ? C322 C323 H323 120.1 . . ? C323 C324 C325 122.6(8) . . ? C323 C324 H324 118.7 . . ? C325 C324 H324 118.7 . . ? C324 C325 C326 119.0(7) . . ? C324 C325 H325 120.5 . . ? C326 C325 H325 120.5 . . ? C321 C326 C325 119.6(7) . . ? C321 C326 H326 120.2 . . ? C325 C326 H326 120.2 . . ? C332 C331 C336 119.9(6) . . ? C332 C331 P3 121.7(5) . . ? C336 C331 P3 118.5(5) . . ? C331 C332 C333 120.0(7) . . ? C331 C332 H332 120 . . ? C333 C332 H332 120 . . ? C334 C333 C332 121.4(8) . . ? C334 C333 H333 119.3 . . ? C332 C333 H333 119.3 . . ? C333 C334 C335 119.0(7) . . ? C333 C334 H334 120.5 . . ? C335 C334 H334 120.5 . . ? C334 C335 C336 121.4(7) . . ? C334 C335 H335 119.3 . . ? C336 C335 H335 119.3 . . ? C335 C336 C331 118.4(7) . . ? C335 C336 H336 120.8 . . ? C331 C336 H336 120.8 . . ? C346 C341 C342 120.6(7) . . ? C346 C341 P3 120.6(5) . . ? C342 C341 P3 118.8(5) . . ? C343 C342 C341 119.8(7) . . ? C343 C342 H342 120.1 . . ? C341 C342 H342 120.1 . . ? C344 C343 C342 119.5(8) . . ? C344 C343 H343 120.3 . . ? C342 C343 H343 120.3 . . ? C343 C344 C345 121.1(8) . . ? C343 C344 H344 119.4 . . ? C345 C344 H344 119.4 . . ? C346 C345 C344 120.5(8) . . ? C346 C345 H345 119.7 . . ? C344 C345 H345 119.7 . . ? C341 C346 C345 118.4(7) . . ? C341 C346 H346 120.8 . . ? C345 C346 H346 120.8 . . ? C431 P4 C421 110.5(3) . . ? C431 P4 C411 111.6(3) . . ? C421 P4 C411 109.0(3) . . ? C431 P4 C441 109.0(3) . . ? C421 P4 C441 108.5(3) . . ? C411 P4 C441 108.2(3) . . ? C416 C411 C412 121.8(7) . . ? C416 C411 P4 119.2(6) . . ? C412 C411 P4 118.6(5) . . ? C411 C412 C413 116.8(7) . . ? C411 C412 H412 121.6 . . ? C413 C412 H412 121.6 . . ? C414 C413 C412 121.0(8) . . ? C414 C413 H413 119.5 . . ? C412 C413 H413 119.5 . . ? C413 C414 C415 120.6(8) . . ? C413 C414 H414 119.7 . . ? C415 C414 H414 119.7 . . ? C416 C415 C414 120.8(7) . . ? C416 C415 H415 119.6 . . ? C414 C415 H415 119.6 . . ? C415 C416 C411 118.5(7) . . ? C415 C416 H416 120.7 . . ? C411 C416 H416 120.7 . . ? C426 C421 C422 119.4(6) . . ? C426 C421 P4 122.0(5) . . ? C422 C421 P4 118.4(5) . . ? C423 C422 C421 119.9(6) . . ? C423 C422 H422 120.1 . . ? C421 C422 H422 120.1 . . ? C424 C423 C422 120.7(7) . . ? C424 C423 H423 119.7 . . ? C422 C423 H423 119.7 . . ? C423 C424 C425 120.4(7) . . ? C423 C424 H424 119.8 . . ? C425 C424 H424 119.8 . . ? C426 C425 C424 120.4(7) . . ? C426 C425 H425 119.8 . . ? C424 C425 H425 119.8 . . ? C425 C426 C421 119.2(7) . . ? C425 C426 H426 120.4 . . ? C421 C426 H426 120.4 . . ? C432 C431 C436 117.7(6) . . ? C432 C431 P4 120.4(5) . . ? C436 C431 P4 121.8(5) . . ? C433 C432 C431 119.0(7) . . ? C433 C432 H432 120.5 . . ? C431 C432 H432 120.5 . . ? C434 C433 C432 125.2(7) . . ? C434 C433 H433 117.4 . . ? C432 C433 H433 117.4 . . ? C433 C434 C435 115.2(7) . . ? C433 C434 H434 122.4 . . ? C435 C434 H434 122.4 . . ? C434 C435 C436 122.9(7) . . ? C434 C435 H435 118.5 . . ? C436 C435 H435 118.5 . . ? C435 C436 C431 119.8(7) . . ? C435 C436 H436 120.1 . . ? C431 C436 H436 120.1 . . ? C442 C441 C446 120.6(7) . . ? C442 C441 P4 121.0(5) . . ? C446 C441 P4 118.3(6) . . ? C443 C442 C441 118.3(7) . . ? C443 C442 H442 120.9 . . ? C441 C442 H442 120.9 . . ? C442 C443 C444 120.9(8) . . ? C442 C443 H443 119.5 . . ? C444 C443 H443 119.5 . . ? C445 C444 C443 120.6(7) . . ? C445 C444 H444 119.7 . . ? C443 C444 H444 119.7 . . ? C444 C445 C446 120.0(7) . . ? C444 C445 H445 120 . . ? C446 C445 H445 120 . . ? C445 C446 C441 119.4(7) . . ? C445 C446 H446 120.3 . . ? C441 C446 H446 120.3 . . ? C531 P5 C541 109.8(3) . . ? C531 P5 C521 104.1(3) . . ? C541 P5 C521 112.9(3) . . ? C531 P5 C511 112.1(4) . . ? C541 P5 C511 108.3(3) . . ? C521 P5 C511 109.6(3) . . ? C516 C511 C512 122.3(7) . . ? C516 C511 P5 120.7(6) . . ? C512 C511 P5 116.5(5) . . ? C511 C512 C513 116.8(7) . . ? C511 C512 H512 121.6 . . ? C513 C512 H512 121.6 . . ? C514 C513 C512 118.6(8) . . ? C514 C513 H513 120.7 . . ? C512 C513 H513 120.7 . . ? C515 C514 C513 124.5(8) . . ? C515 C514 H514 117.8 . . ? C513 C514 H514 117.8 . . ? C514 C515 C516 116.6(8) . . ? C514 C515 H515 121.7 . . ? C516 C515 H515 121.7 . . ? C511 C516 C515 121.0(8) . . ? C511 C516 H516 119.5 . . ? C515 C516 H516 119.5 . . ? C526 C521 C522 122.8(7) . . ? C526 C521 P5 122.1(5) . . ? C522 C521 P5 115.0(5) . . ? C523 C522 C521 115.3(7) . . ? C523 C522 H522 122.4 . . ? C521 C522 H522 122.4 . . ? C524 C523 C522 121.4(7) . . ? C524 C523 H523 119.3 . . ? C522 C523 H523 119.3 . . ? C523 C524 C525 123.5(7) . . ? C523 C524 H524 118.2 . . ? C525 C524 H524 118.2 . . ? C524 C525 C526 115.8(7) . . ? C524 C525 H525 122.1 . . ? C526 C525 H525 122.1 . . ? C521 C526 C525 120.9(7) . . ? C521 C526 H526 119.6 . . ? C525 C526 H526 119.6 . . ? C532 C531 C536 116.8(6) . . ? C532 C531 P5 124.3(5) . . ? C536 C531 P5 118.9(5) . . ? C531 C532 C533 122.9(7) . . ? C531 C532 H532 118.6 . . ? C533 C532 H532 118.6 . . ? C534 C533 C532 118.9(8) . . ? C534 C533 H533 120.5 . . ? C532 C533 H533 120.5 . . ? C533 C534 C535 119.7(7) . . ? C533 C534 H534 120.1 . . ? C535 C534 H534 120.1 . . ? C534 C535 C536 120.9(7) . . ? C534 C535 H535 119.6 . . ? C536 C535 H535 119.6 . . ? C535 C536 C531 120.7(7) . . ? C535 C536 H536 119.6 . . ? C531 C536 H536 119.6 . . ? C546 C541 C542 119.6(7) . . ? C546 C541 P5 119.8(5) . . ? C542 C541 P5 119.7(6) . . ? C541 C542 C543 118.8(7) . . ? C541 C542 H542 120.6 . . ? C543 C542 H542 120.6 . . ? C544 C543 C542 121.9(7) . . ? C544 C543 H543 119 . . ? C542 C543 H543 119 . . ? C545 C544 C543 118.7(7) . . ? C545 C544 H544 120.7 . . ? C543 C544 H544 120.7 . . ? C544 C545 C546 119.8(8) . . ? C544 C545 H545 120.1 . . ? C546 C545 H545 120.1 . . ? C541 C546 C545 120.9(7) . . ? C541 C546 H546 119.6 . . ? C545 C546 H546 119.6 . . ? N13B Co1 N13B 175.0(7) 4_556 . ? N13B Co1 N13C 91.3(4) 4_556 . ? N13B Co1 N13C 85.1(4) . . ? N13B Co1 N13C 85.1(4) 4_556 4_556 ? N13B Co1 N13C 91.3(4) . 4_556 ? N13C Co1 N13C 88.8(5) . 4_556 ? N13B Co1 N13A 95.9(4) 4_556 . ? N13B Co1 N13A 87.8(4) . . ? N13C Co1 N13A 91.5(4) . . ? N13C Co1 N13A 178.9(4) 4_556 . ? N13B Co1 N13A 87.8(4) 4_556 4_556 ? N13B Co1 N13A 95.9(4) . 4_556 ? N13C Co1 N13A 178.9(4) . 4_556 ? N13C Co1 N13A 91.5(4) 4_556 4_556 ? N13A Co1 N13A 88.2(5) . 4_556 ? C12C C10 C12A 109.9(7) . . ? C12C C10 C12B 113.9(8) . . ? C12A C10 C12B 108.0(7) . . ? C12C C10 Cl1 109.6(6) . . ? C12A C10 Cl1 107.2(6) . . ? C12B C10 Cl1 107.9(6) . . ? N13A C12A C10 111.3(7) . . ? N13A C12A H12C 109.4 . . ? C10 C12A H12C 109.4 . . ? N13A C12A H12D 109.4 . . ? C10 C12A H12D 109.4 . . ? H12C C12A H12D 108 . . ? C14A N13A C12A 116.0(7) . . ? C14A N13A Co1 105.5(6) . . ? C12A N13A Co1 121.7(6) . . ? C14A N13A H13C 103.8 . . ? C12A N13A H13C 103.8 . . ? Co1 N13A H13C 103.8 . . ? N13A C14A C14A 110.9(7) . 4_556 ? N13A C14A H14C 109.5 . . ? C14A C14A H14C 109.5 4_556 . ? N13A C14A H14D 109.5 . . ? C14A C14A H14D 109.5 4_556 . ? H14C C14A H14D 108.1 . . ? N13B C12B C10 110.8(7) . . ? N13B C12B H12E 109.5 . . ? C10 C12B H12E 109.5 . . ? N13B C12B H12F 109.5 . . ? C10 C12B H12F 109.5 . . ? H12E C12B H12F 108.1 . . ? C14B N13B C12B 125.3(8) . . ? C14B N13B Co1 108.6(6) . . ? C12B N13B Co1 122.3(6) . . ? C14B N13B H13D 96.5 . . ? C12B N13B H13D 96.5 . . ? Co1 N13B H13D 96.5 . . ? N13B C14B C14C 115.7(8) . 4_556 ? N13B C14B H14E 108.3 . . ? C14C C14B H14E 108.3 4_556 . ? N13B C14B H14F 108.3 . . ? C14C C14B H14F 108.4 4_556 . ? H14E C14B H14F 107.4 . . ? C10 C12C N13C 115.2(7) . . ? C10 C12C H12G 108.5 . . ? N13C C12C H12G 108.5 . . ? C10 C12C H12H 108.5 . . ? N13C C12C H12H 108.5 . . ? H12G C12C H12H 107.5 . . ? C12C N13C C14C 114.6(8) . . ? C12C N13C Co1 120.0(6) . . ? C14C N13C Co1 109.6(6) . . ? C12C N13C H13E 103.4 . . ? C14C N13C H13E 103.4 . . ? Co1 N13C H13E 103.4 . . ? N13C C14C C14B 109.7(8) . 4_556 ? N13C C14C H14G 109.7 . . ? C14B C14C H14G 109.7 4_556 . ? N13C C14C H14H 109.7 . . ? C14B C14C H14H 109.7 4_556 . ? H14G C14C H14H 108.2 . . ? N23A Co2 N23A 93.9(5) 4_656 . ? N23A Co2 N23C 94.4(4) 4_656 . ? N23A Co2 N23C 91.6(4) . . ? N23A Co2 N23C 91.6(4) 4_656 4_656 ? N23A Co2 N23C 94.4(4) . 4_656 ? N23C Co2 N23C 171.2(6) . 4_656 ? N23A Co2 N23B 175.7(4) 4_656 . ? N23A Co2 N23B 90.4(4) . . ? N23C Co2 N23B 85.6(3) . . ? N23C Co2 N23B 88.0(3) 4_656 . ? N23A Co2 N23B 90.4(4) 4_656 4_656 ? N23A Co2 N23B 175.7(4) . 4_656 ? N23C Co2 N23B 88.0(3) . 4_656 ? N23C Co2 N23B 85.6(3) 4_656 4_656 ? N23B Co2 N23B 85.3(5) . 4_656 ? C22A C20 C22C 118.2(8) . . ? C22A C20 C22B 105.7(7) . . ? C22C C20 C22B 109.2(8) . . ? C22A C20 Cl2 106.3(6) . . ? C22C C20 Cl2 106.1(6) . . ? C22B C20 Cl2 111.4(6) . . ? C20 C22A N23A 115.3(7) . . ? C20 C22A H22C 108.4 . . ? N23A C22A H22C 108.4 . . ? C20 C22A H22D 108.4 . . ? N23A C22A H22D 108.4 . . ? H22C C22A H22D 107.5 . . ? C24A N23A C22A 118.6(8) . . ? C24A N23A Co2 107.4(6) . . ? C22A N23A Co2 118.5(6) . . ? C24A N23A H23C 103.3 . . ? C22A N23A H23C 103.3 . . ? Co2 N23A H23C 103.3 . . ? N23A C24A C24A 115.1(4) . 4_656 ? N23A C24A H24C 108.5 . . ? C24A C24A H24C 108.5 4_656 . ? N23A C24A H24D 108.5 . . ? C24A C24A H24D 108.5 4_656 . ? H24C C24A H24D 107.5 . . ? N23B C22B C20 115.3(8) . . ? N23B C22B H22E 108.4 . . ? C20 C22B H22E 108.4 . . ? N23B C22B H22F 108.4 . . ? C20 C22B H22F 108.5 . . ? H22E C22B H22F 107.5 . . ? C22B N23B C24B 122.0(8) . . ? C22B N23B Co2 117.5(6) . . ? C24B N23B Co2 105.8(5) . . ? C22B N23B H23D 102.9 . . ? C24B N23B H23D 102.9 . . ? Co2 N23B H23D 102.9 . . ? N23B C24B C24C 113.0(8) . 4_656 ? N23B C24B H24E 109 . . ? C24C C24B H24E 109 4_656 . ? N23B C24B H24F 109 . . ? C24C C24B H24F 109 4_656 . ? H24E C24B H24F 107.8 . . ? N23C C22C C20 112.9(7) . . ? N23C C22C H22G 109 . . ? C20 C22C H22G 109 . . ? N23C C22C H22H 109 . . ? C20 C22C H22H 109 . . ? H22G C22C H22H 107.8 . . ? C24C N23C C22C 120.3(8) . . ? C24C N23C Co2 111.8(6) . . ? C22C N23C Co2 120.3(6) . . ? C24C N23C H23E 99.2 . . ? C22C N23C H23E 99.2 . . ? Co2 N23C H23E 99.2 . . ? N23C C24C C24B 109.9(7) . 4_656 ? N23C C24C H24G 109.7 . . ? C24B C24C H24G 109.7 4_656 . ? N23C C24C H24H 109.7 . . ? C24B C24C H24H 109.7 4_656 . ? H24G C24C H24H 108.2 . . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 -0.016 -0.005 2249 588 ' ' 2 0.500 0.706 0.104 2995 804 ' ' 3 0.140 0.891 0.039 8 2 ' ' 4 0.860 0.891 0.461 7 2 ' ' 5 0.140 0.109 0.539 8 3 ' ' 6 0.860 0.109 0.961 7 2 ' ' _platon_squeeze_details ; ; #===END # Attachment '090720k.cif' data_090720k _database_code_depnum_ccdc_archive 'CCDC 809411' _publ_section_title_footnote ; ? #<< paper footnote text ; # 4. TEXT _publ_section_synopsis ; ? #<< synopsis if FI,CI,CM,CO papers ; _publ_section_abstract ; ? #<< abstract text ; _publ_section_comment ; ? #<< scientific commentary text ; _publ_section_exptl_prep ; ? #<< material & crystal preparation text ; _publ_section_acknowledgements ; ? #<< acknowledgements text ; _publ_section_references ; Barbour, L. J. (2001). J. Supramol. Chem., 1, 189-191. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. ; # 5. CHEMICAL DATA _publ_section_figure_captions ; ? #<< figure captions ; #============================================================================== # 6. CRYSTALLOGRAPHY _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; 3(C28 H19 O16 S4), (C28 H20 O16 S4), 4(C14 H31 Co N7 O3), 7(C24 H20 P), 16(H2 O) ; _chemical_formula_sum 'C336 H373 Co4 N28 O92 P7 S16' _chemical_formula_weight 7241.09 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 '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' _symmetry_space_group_name_Hall '-P 1' _symmetry_int_tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 18.2882(7) _cell_length_b 20.4581(7) _cell_length_c 25.7583(9) _cell_angle_alpha 67.104(3) _cell_angle_beta 77.778(3) _cell_angle_gamma 84.702(3) _cell_volume 8676.2(5) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 15460 _cell_measurement_theta_min 3.5063 _cell_measurement_theta_max 29.3116 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.386 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3790 _exptl_absorpt_coefficient_mu 0.404 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.96869 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Gemini-R Ultra, Ruby CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.4738 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 93887 _diffrn_reflns_av_R_equivalents 0.0769 _diffrn_reflns_av_sigmaI/netI 0.2659 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 3.51 _diffrn_reflns_theta_max 29.35 _reflns_number_total 40592 _reflns_number_gt 12797 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.1200P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 40592 _refine_ls_number_parameters 1971 _refine_ls_number_restraints 468 _refine_ls_R_factor_all 0.2503 _refine_ls_R_factor_gt 0.1035 _refine_ls_wR_factor_ref 0.2919 _refine_ls_wR_factor_gt 0.2597 _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1A O 0.5030(3) 0.3881(2) 0.15603(19) 0.0535(13) Uani 1 1 d . . . H1AC H 0.4864 0.3464 0.1671 0.080 Uiso 0.50 1 calc PR A 1 H1AD H 0.4723 0.4120 0.1717 0.080 Uiso 0.50 1 d PR A 2 C11A C 0.5708(4) 0.3846(4) 0.1719(3) 0.0441(17) Uani 1 1 d . . . C12A C 0.6163(4) 0.3254(4) 0.1725(3) 0.0465(18) Uani 1 1 d . . . C13A C 0.6860(4) 0.3212(4) 0.1853(3) 0.055(2) Uani 1 1 d . . . H13A H 0.7173 0.2814 0.1855 0.065 Uiso 1 1 calc R . . C14A C 0.7119(4) 0.3746(4) 0.1981(3) 0.060(2) Uani 1 1 d D B . C15A C 0.6659(5) 0.4325(4) 0.1977(3) 0.058(2) Uani 1 1 d . . . H15A H 0.6831 0.4683 0.2070 0.070 Uiso 1 1 calc R . . C16A C 0.5950(4) 0.4395(4) 0.1840(3) 0.0454(18) Uani 1 1 d . . . S1A S 0.79990(14) 0.36455(18) 0.21971(13) 0.1018(9) Uani 1 1 d D . . O11A O 0.8246(11) 0.2955(6) 0.2421(9) 0.1090(17) Uiso 0.25 1 d PD B 1 O12A O 0.8475(9) 0.4118(10) 0.1673(6) 0.1090(17) Uiso 0.25 1 d PD B 1 O13A O 0.7849(12) 0.4011(11) 0.2610(8) 0.1090(17) Uiso 0.25 1 d PD B 1 O14A O 0.8510(5) 0.3286(4) 0.1874(3) 0.1090(17) Uiso 0.75 1 d PD B 2 O15A O 0.8245(5) 0.4297(4) 0.2144(4) 0.1090(17) Uiso 0.75 1 d PD B 2 O16A O 0.7857(5) 0.3132(4) 0.2812(3) 0.1090(17) Uiso 0.75 1 d PD B 2 C1A C 0.5865(4) 0.2656(4) 0.1619(3) 0.0517(19) Uani 1 1 d . . . H1AA H 0.6286 0.2354 0.1527 0.062 Uiso 1 1 calc R . . H1AB H 0.5608 0.2857 0.1288 0.062 Uiso 1 1 calc R . . O2A O 0.4257(3) 0.2656(2) 0.16955(18) 0.0491(12) Uani 1 1 d . . . H2AC H 0.3825 0.2812 0.1795 0.074 Uiso 0.50 1 calc PR C 1 H2AD H 0.4547 0.3002 0.1493 0.074 Uiso 0.50 1 d PR C 2 C21A C 0.4538(4) 0.2250(3) 0.2175(3) 0.0415(17) Uani 1 1 d . . . C22A C 0.4042(4) 0.1862(3) 0.2694(3) 0.0358(16) Uani 1 1 d . . . C23A C 0.4325(4) 0.1460(3) 0.3169(3) 0.0338(15) Uani 1 1 d . . . H23A H 0.3992 0.1216 0.3518 0.041 Uiso 1 1 calc R . . C24A C 0.5098(4) 0.1398(3) 0.3155(3) 0.0354(15) Uani 1 1 d . . . C25A C 0.5587(4) 0.1777(3) 0.2643(3) 0.0417(17) Uani 1 1 d . . . H25A H 0.6111 0.1738 0.2633 0.050 Uiso 1 1 calc R . . C26A C 0.5319(4) 0.2208(4) 0.2151(3) 0.0438(18) Uani 1 1 d . . . S2A S 0.54567(10) 0.08849(9) 0.37774(8) 0.0446(5) Uani 1 1 d . . . O21A O 0.5682(3) 0.0223(3) 0.3741(2) 0.0767(17) Uani 1 1 d . . . O22A O 0.6052(3) 0.1296(2) 0.3781(2) 0.0567(13) Uani 1 1 d . . . O23A O 0.4841(3) 0.0840(3) 0.4274(2) 0.0612(14) Uani 1 1 d . . . C2A C 0.3202(3) 0.1948(3) 0.2736(3) 0.0383(16) Uani 1 1 d . . . H2AA H 0.2966 0.1476 0.2907 0.046 Uiso 1 1 calc R . . H2AB H 0.3085 0.2197 0.2348 0.046 Uiso 1 1 calc R . . O3A O 0.3240(2) 0.3434(2) 0.22944(19) 0.0445(11) Uani 1 1 d . . . H3AC H 0.3459 0.3814 0.2230 0.067 Uiso 0.50 1 calc PR D 1 H3AD H 0.3550 0.3155 0.2186 0.067 Uiso 0.50 1 d PR D 2 C31A C 0.2966(3) 0.3111(4) 0.2869(3) 0.0383(16) Uani 1 1 d . . . C32A C 0.2737(3) 0.3510(3) 0.3216(3) 0.0388(16) Uani 1 1 d . . . C33A C 0.2454(3) 0.3160(4) 0.3801(3) 0.0398(16) Uani 1 1 d . . . H33A H 0.2306 0.3422 0.4041 0.048 Uiso 1 1 calc R . . C34A C 0.2390(3) 0.2429(3) 0.4027(2) 0.0396(16) Uani 1 1 d D E . C35A C 0.2615(3) 0.2048(3) 0.3682(3) 0.0363(16) Uani 1 1 d . . . H35A H 0.2578 0.1545 0.3847 0.044 Uiso 1 1 calc R . . C36A C 0.2890(3) 0.2375(3) 0.3111(3) 0.0371(16) Uani 1 1 d . . . S3A S 0.19984(9) 0.19739(10) 0.47630(8) 0.0464(5) Uani 1 1 d D . . O31A O 0.2198(5) 0.2359(4) 0.5068(4) 0.0523(11) Uiso 0.50 1 d PD E 1 O32A O 0.1182(3) 0.2042(4) 0.4747(4) 0.0523(11) Uiso 0.50 1 d PD E 1 O33A O 0.2263(5) 0.1266(3) 0.4900(4) 0.0523(11) Uiso 0.50 1 d PD E 1 O34A O 0.1859(5) 0.2484(4) 0.5051(4) 0.0523(11) Uiso 0.50 1 d PD E 2 O35A O 0.1357(4) 0.1572(4) 0.4848(4) 0.0523(11) Uiso 0.50 1 d PD E 2 O36A O 0.2612(4) 0.1478(4) 0.5029(4) 0.0523(11) Uiso 0.50 1 d PD E 2 C3A C 0.2813(4) 0.4320(3) 0.2959(3) 0.0410(17) Uani 1 1 d . . . H3AA H 0.2689 0.4508 0.2570 0.049 Uiso 1 1 calc R . . H3AB H 0.2449 0.4525 0.3200 0.049 Uiso 1 1 calc R . . O4A O 0.3980(3) 0.4533(2) 0.19866(18) 0.0439(11) Uani 1 1 d . . . H4AC H 0.4375 0.4402 0.1809 0.066 Uiso 0.13 1 calc PR F 1 H4AD H 0.3656 0.4208 0.2117 0.066 Uiso 0.13 1 d PR F 2 C41A C 0.4142(4) 0.4661(3) 0.2424(3) 0.0341(15) Uani 1 1 d . . . C42A C 0.4845(4) 0.4902(3) 0.2383(3) 0.0416(17) Uani 1 1 d . . . C43A C 0.5018(4) 0.5017(3) 0.2845(3) 0.0383(16) Uani 1 1 d . . . H43A H 0.5501 0.5177 0.2819 0.046 Uiso 1 1 calc R . . C44A C 0.4487(4) 0.4897(3) 0.3332(3) 0.0418(17) Uani 1 1 d . . . C45A C 0.3775(4) 0.4663(3) 0.3363(3) 0.0397(16) Uani 1 1 d . . . H45A H 0.3410 0.4578 0.3704 0.048 Uiso 1 1 calc R . . C46A C 0.3595(4) 0.4554(3) 0.2916(3) 0.0372(16) Uani 1 1 d . . . S4A S 0.46773(12) 0.50366(10) 0.39261(8) 0.0516(5) Uani 1 1 d . . . O41A O 0.5478(4) 0.5082(4) 0.3838(3) 0.101(2) Uani 1 1 d . . . O42A O 0.4296(4) 0.5668(3) 0.3949(2) 0.087(2) Uani 1 1 d . . . O43A O 0.4401(3) 0.4401(2) 0.4427(2) 0.0671(16) Uani 1 1 d . . . C4A C 0.5441(4) 0.5037(4) 0.1840(3) 0.0472(18) Uani 1 1 d . . . H4AA H 0.5757 0.5434 0.1786 0.057 Uiso 1 1 calc R . . H4AB H 0.5189 0.5187 0.1506 0.057 Uiso 1 1 calc R . . O1B O -0.3573(2) 0.2312(2) 0.84769(18) 0.0445(11) Uani 1 1 d . . . H1BC H -0.3351 0.1982 0.8712 0.067 Uiso 0.50 1 calc PR G 1 H1BD H -0.3380 0.2709 0.8403 0.067 Uiso 0.50 1 d PR G 2 C11B C -0.3501(3) 0.2198(3) 0.7990(3) 0.0349(15) Uani 1 1 d . . . C12B C -0.3456(3) 0.1489(3) 0.8022(3) 0.0311(15) Uani 1 1 d . . . C13B C -0.3407(3) 0.1363(3) 0.7531(3) 0.0346(16) Uani 1 1 d . . . H13B H -0.3377 0.0887 0.7552 0.041 Uiso 1 1 calc R . . C14B C -0.3399(3) 0.1912(3) 0.7007(3) 0.0316(15) Uani 1 1 d . . . C15B C -0.3435(3) 0.2616(3) 0.6970(3) 0.0343(15) Uani 1 1 d . . . H15B H -0.3423 0.2995 0.6608 0.041 Uiso 1 1 calc R . . C16B C -0.3486(3) 0.2759(3) 0.7453(3) 0.0355(16) Uani 1 1 d . . . S1B S -0.33940(9) 0.17222(10) 0.63895(7) 0.0433(4) Uani 1 1 d . . . O11B O -0.4180(3) 0.1646(3) 0.6386(2) 0.0623(14) Uani 1 1 d . . . O12B O -0.3087(3) 0.2337(3) 0.58873(19) 0.0588(14) Uani 1 1 d . . . O13B O -0.2970(3) 0.1085(3) 0.6450(2) 0.0667(15) Uani 1 1 d . . . C1B C -0.3385(4) 0.0895(3) 0.8591(3) 0.0412(17) Uani 1 1 d . . . H1BA H -0.3552 0.0444 0.8599 0.049 Uiso 1 1 calc R . . H1BB H -0.3709 0.1001 0.8909 0.049 Uiso 1 1 calc R . . O2B O -0.2865(3) 0.1261(2) 0.94230(19) 0.0522(12) Uani 1 1 d . . . H2BC H -0.2670 0.1564 0.9502 0.078 Uiso 0.50 1 calc PR H 1 H2BD H -0.3227 0.1453 0.9254 0.078 Uiso 0.50 1 d PR H 2 C21B C -0.2332(4) 0.1023(3) 0.9064(3) 0.0392(16) Uani 1 1 d . . . C22B C -0.1576(4) 0.0998(3) 0.9104(3) 0.0440(17) Uani 1 1 d . . . C23B C -0.1067(4) 0.0757(3) 0.8743(3) 0.0443(18) Uani 1 1 d . . . H23B H -0.0550 0.0741 0.8757 0.053 Uiso 1 1 calc R . . C24B C -0.1295(4) 0.0536(3) 0.8360(3) 0.0379(16) Uani 1 1 d . . . C25B C -0.2039(4) 0.0562(3) 0.8324(3) 0.0373(16) Uani 1 1 d . . . H25B H -0.2186 0.0406 0.8059 0.045 Uiso 1 1 calc R . . C26B C -0.2576(3) 0.0816(3) 0.8673(3) 0.0341(15) Uani 1 1 d . . . S2B S -0.06228(12) 0.02098(11) 0.79021(9) 0.0583(5) Uani 1 1 d . . . O21B O -0.0562(5) -0.0523(4) 0.8177(3) 0.156(4) Uani 1 1 d . . . O22B O -0.0857(3) 0.0441(3) 0.7361(2) 0.0697(15) Uani 1 1 d . . . O23B O 0.0065(3) 0.0577(4) 0.7808(3) 0.107(2) Uani 1 1 d . . . C2B C -0.1298(4) 0.1278(4) 0.9490(3) 0.054(2) Uani 1 1 d . . . H2BA H -0.0957 0.0923 0.9708 0.065 Uiso 1 1 calc R . . H2BB H -0.1728 0.1352 0.9768 0.065 Uiso 1 1 calc R . . O3B O -0.2072(3) 0.2540(2) 0.9054(2) 0.0523(13) Uani 1 1 d . . . H3BC H -0.2262 0.2845 0.8783 0.078 Uiso 0.50 1 calc PR I 1 H3BD H -0.2208 0.2127 0.9113 0.078 Uiso 0.50 1 d PR I 2 C31B C -0.1309(4) 0.2576(4) 0.8907(3) 0.0489(19) Uani 1 1 d . . . C32B C -0.0958(4) 0.3222(4) 0.8541(3) 0.0488(18) Uani 1 1 d . . . C33B C -0.0179(4) 0.3230(4) 0.8433(3) 0.055(2) Uani 1 1 d . . . H33B H 0.0070 0.3662 0.8191 0.066 Uiso 1 1 calc R . . C34B C 0.0237(4) 0.2639(4) 0.8664(3) 0.053(2) Uani 1 1 d . . . C35B C -0.0128(4) 0.2005(4) 0.9023(3) 0.054(2) Uani 1 1 d . . . H35B H 0.0158 0.1591 0.9185 0.064 Uiso 1 1 calc R . . C36B C -0.0890(4) 0.1970(4) 0.9144(3) 0.0463(18) Uani 1 1 d . . . S3B S 0.12364(12) 0.26461(13) 0.85149(11) 0.0724(7) Uani 1 1 d . . . O31B O 0.1460(3) 0.3381(3) 0.8220(3) 0.103(2) Uani 1 1 d . . . O32B O 0.1481(3) 0.2309(4) 0.9052(3) 0.103(2) Uani 1 1 d . . . O33B O 0.1472(3) 0.2241(4) 0.8162(4) 0.115(3) Uani 1 1 d . . . C3B C -0.1393(4) 0.3890(4) 0.8274(3) 0.0496(19) Uani 1 1 d . . . H3BA H -0.1819 0.3927 0.8571 0.060 Uiso 1 1 calc R . . H3BB H -0.1065 0.4300 0.8164 0.060 Uiso 1 1 calc R . . O4B O -0.2828(2) 0.3374(2) 0.83521(19) 0.0412(11) Uani 1 1 d . . . H4BC H -0.3103 0.3064 0.8349 0.062 Uiso 0.13 1 calc PR J 1 H4BD H -0.2540 0.3177 0.8591 0.062 Uiso 0.13 1 d PR J 2 C41B C -0.2414(4) 0.3688(3) 0.7828(3) 0.0389(16) Uani 1 1 d . . . C42B C -0.2701(3) 0.3776(3) 0.7344(3) 0.0364(16) Uani 1 1 d . . . C43B C -0.2262(4) 0.4088(3) 0.6808(3) 0.0443(18) Uani 1 1 d . . . H43B H -0.2448 0.4134 0.6478 0.053 Uiso 1 1 calc R . . C44B C -0.1560(4) 0.4333(3) 0.6741(3) 0.0485(19) Uani 1 1 d . . . C45B C -0.1281(4) 0.4273(4) 0.7215(4) 0.052(2) Uani 1 1 d . . . H45B H -0.0800 0.4453 0.7164 0.063 Uiso 1 1 calc R . . C46B C -0.1690(4) 0.3954(3) 0.7762(3) 0.0417(17) Uani 1 1 d . . . S4B S -0.10392(15) 0.47415(13) 0.60361(10) 0.0766(7) Uani 1 1 d . . . O41B O -0.1466(5) 0.5341(4) 0.5762(3) 0.161(4) Uani 1 1 d . . . O42B O -0.0339(5) 0.4967(5) 0.6064(3) 0.145(4) Uani 1 1 d . . . O43B O -0.0974(4) 0.4223(3) 0.5781(2) 0.092(2) Uani 1 1 d . . . C4B C -0.3487(4) 0.3530(3) 0.7400(3) 0.0413(17) Uani 1 1 d . . . H4BA H -0.3695 0.3839 0.7059 0.050 Uiso 1 1 calc R . . H4BB H -0.3815 0.3578 0.7743 0.050 Uiso 1 1 calc R . . P1 P 0.40779(11) 0.29938(10) 0.00395(8) 0.0513(5) Uani 1 1 d . . . C111 C 0.3998(4) 0.3001(4) -0.0638(3) 0.0486(19) Uani 1 1 d . K . C112 C 0.4625(4) 0.3050(4) -0.1073(3) 0.0513(19) Uani 1 1 d . . . H112 H 0.5114 0.3044 -0.1001 0.062 Uiso 1 1 calc R K . C113 C 0.4525(4) 0.3108(4) -0.1603(3) 0.057(2) Uani 1 1 d . K . H113 H 0.4953 0.3127 -0.1892 0.069 Uiso 1 1 calc R . . C114 C 0.3832(4) 0.3139(5) -0.1728(4) 0.067(2) Uani 1 1 d . . . H114 H 0.3778 0.3177 -0.2098 0.081 Uiso 1 1 calc R K . C115 C 0.3205(5) 0.3114(6) -0.1308(5) 0.106(4) Uani 1 1 d . K . H115 H 0.2718 0.3145 -0.1392 0.127 Uiso 1 1 calc R . . C116 C 0.3291(5) 0.3042(6) -0.0768(4) 0.091(3) Uani 1 1 d . . . H116 H 0.2860 0.3021 -0.0482 0.109 Uiso 1 1 calc R K . C121 C 0.4981(4) 0.2634(4) 0.0203(3) 0.0493(19) Uani 1 1 d . K . C122 C 0.5028(5) 0.1966(4) 0.0638(4) 0.074(3) Uani 1 1 d . . . H122 H 0.4587 0.1713 0.0867 0.089 Uiso 1 1 calc R K . C123 C 0.5732(6) 0.1677(5) 0.0730(4) 0.084(3) Uani 1 1 d . K . H123 H 0.5777 0.1226 0.1025 0.100 Uiso 1 1 calc R . . C124 C 0.6377(4) 0.2063(5) 0.0378(4) 0.065(2) Uani 1 1 d . . . H124 H 0.6859 0.1855 0.0417 0.078 Uiso 1 1 calc R K . C125 C 0.6310(4) 0.2742(5) -0.0025(3) 0.055(2) Uani 1 1 d . K . H125 H 0.6746 0.3010 -0.0241 0.067 Uiso 1 1 calc R . . C126 C 0.5620(4) 0.3026(4) -0.0111(3) 0.0484(19) Uani 1 1 d . . . H126 H 0.5576 0.3491 -0.0387 0.058 Uiso 1 1 calc R K . C131 C 0.3996(4) 0.3887(4) 0.0017(3) 0.0447(17) Uani 1 1 d . K . C132 C 0.3622(4) 0.4394(4) -0.0367(3) 0.054(2) Uani 1 1 d . . . H132 H 0.3451 0.4293 -0.0651 0.064 Uiso 1 1 calc R K . C133 C 0.3497(4) 0.5065(4) -0.0335(3) 0.055(2) Uani 1 1 d . K . H133 H 0.3225 0.5415 -0.0591 0.066 Uiso 1 1 calc R . . C134 C 0.3756(4) 0.5216(4) 0.0050(3) 0.059(2) Uani 1 1 d . . . H134 H 0.3676 0.5677 0.0060 0.071 Uiso 1 1 calc R K . C135 C 0.4139(4) 0.4712(5) 0.0434(3) 0.061(2) Uani 1 1 d . K . H135 H 0.4315 0.4827 0.0709 0.073 Uiso 1 1 calc R . . C136 C 0.4268(4) 0.4045(4) 0.0422(3) 0.056(2) Uani 1 1 d . . . H136 H 0.4537 0.3699 0.0684 0.067 Uiso 1 1 calc R K . C141 C 0.3312(6) 0.2401(6) 0.0507(5) 0.055(5) Uiso 0.50 1 d PG K 1 C142 C 0.2963(6) 0.2520(6) 0.0990(5) 0.059(4) Uiso 0.50 1 d PG K 1 H142 H 0.3105 0.2911 0.1057 0.071 Uiso 0.50 1 calc PR K 1 C143 C 0.2411(6) 0.2072(7) 0.1377(5) 0.071(5) Uiso 0.50 1 d PG K 1 H143 H 0.2170 0.2155 0.1711 0.085 Uiso 0.50 1 calc PR K 1 C144 C 0.2207(7) 0.1506(7) 0.1280(5) 0.074(5) Uiso 0.50 1 d PG K 1 H144 H 0.1825 0.1197 0.1548 0.089 Uiso 0.50 1 calc PR K 1 C145 C 0.2555(7) 0.1388(6) 0.0797(5) 0.079(5) Uiso 0.50 1 d PG K 1 H145 H 0.2414 0.0996 0.0730 0.095 Uiso 0.50 1 calc PR K 1 C146 C 0.3108(6) 0.1835(6) 0.0410(5) 0.067(5) Uiso 0.50 1 d PG K 1 H146 H 0.3348 0.1754 0.0076 0.081 Uiso 0.50 1 calc PR K 1 C11" C 0.3347(6) 0.2543(6) 0.0609(5) 0.057(5) Uiso 0.50 1 d PG K 2 C12" C 0.2891(6) 0.2852(6) 0.0965(4) 0.042(3) Uiso 0.50 1 d PG K 2 H12" H 0.2993 0.3317 0.0928 0.050 Uiso 0.50 1 calc PR K 2 C13" C 0.2286(6) 0.2476(7) 0.1374(5) 0.073(5) Uiso 0.50 1 d PG K 2 H13" H 0.1977 0.2685 0.1615 0.088 Uiso 0.50 1 calc PR K 2 C14" C 0.2137(7) 0.1790(7) 0.1429(6) 0.098(6) Uiso 0.50 1 d PG K 2 H14" H 0.1727 0.1535 0.1707 0.118 Uiso 0.50 1 calc PR K 2 C15" C 0.2593(7) 0.1481(7) 0.1074(6) 0.102(7) Uiso 0.50 1 d PG K 2 H15" H 0.2492 0.1016 0.1111 0.122 Uiso 0.50 1 calc PR K 2 C16" C 0.3198(7) 0.1858(6) 0.0664(5) 0.058(4) Uiso 0.50 1 d PG K 2 H16" H 0.3507 0.1648 0.0423 0.070 Uiso 0.50 1 calc PR K 2 P2 P 0.00180(12) 0.17731(11) 0.31794(9) 0.0580(6) Uani 1 1 d . . . C211 C -0.0865(4) 0.1303(4) 0.3463(4) 0.060(2) Uani 1 1 d . . . C212 C -0.1450(5) 0.1572(5) 0.3166(5) 0.081(3) Uani 1 1 d . . . H212 H -0.1392 0.1989 0.2826 0.097 Uiso 1 1 calc R . . C213 C -0.2122(5) 0.1206(6) 0.3385(5) 0.084(3) Uani 1 1 d . . . H213 H -0.2526 0.1366 0.3186 0.100 Uiso 1 1 calc R . . C214 C -0.2207(6) 0.0624(6) 0.3880(6) 0.088(3) Uani 1 1 d . . . H214 H -0.2672 0.0385 0.4020 0.106 Uiso 1 1 calc R . . C215 C -0.1652(6) 0.0373(6) 0.4180(5) 0.091(3) Uani 1 1 d . . . H215 H -0.1732 -0.0023 0.4535 0.109 Uiso 1 1 calc R . . C216 C -0.0958(6) 0.0705(5) 0.3960(4) 0.077(3) Uani 1 1 d . . . H216 H -0.0552 0.0519 0.4153 0.092 Uiso 1 1 calc R . . C221 C 0.0123(6) 0.2157(6) 0.2428(4) 0.082(3) Uani 1 1 d . . . C222 C -0.0007(6) 0.1743(7) 0.2125(5) 0.109(4) Uani 1 1 d . . . H222 H -0.0158 0.1263 0.2328 0.131 Uiso 1 1 calc R . . C223 C 0.0088(9) 0.2039(9) 0.1536(6) 0.148(6) Uani 1 1 d . . . H223 H -0.0002 0.1767 0.1330 0.178 Uiso 1 1 calc R . . C224 C 0.0316(10) 0.2741(12) 0.1244(6) 0.182(8) Uani 1 1 d . . . H224 H 0.0427 0.2925 0.0836 0.219 Uiso 1 1 calc R . . C225 C 0.0386(11) 0.3174(10) 0.1520(6) 0.204(8) Uani 1 1 d . . . H225 H 0.0488 0.3665 0.1319 0.244 Uiso 1 1 calc R . . C226 C 0.0296(7) 0.2846(7) 0.2124(5) 0.122(4) Uani 1 1 d . . . H226 H 0.0360 0.3129 0.2328 0.147 Uiso 1 1 calc R . . C231 C -0.0007(4) 0.2473(4) 0.3432(3) 0.0506(19) Uani 1 1 d . . . C232 C -0.0690(4) 0.2795(4) 0.3567(3) 0.0524(19) Uani 1 1 d . . . H232 H -0.1144 0.2599 0.3572 0.063 Uiso 1 1 calc R . . C233 C -0.0708(5) 0.3390(4) 0.3690(3) 0.063(2) Uani 1 1 d . . . H233 H -0.1175 0.3600 0.3788 0.075 Uiso 1 1 calc R . . C234 C -0.0049(5) 0.3686(4) 0.3673(3) 0.061(2) Uani 1 1 d . . . H234 H -0.0064 0.4106 0.3750 0.074 Uiso 1 1 calc R . . C235 C 0.0609(5) 0.3383(5) 0.3549(4) 0.064(2) Uani 1 1 d . . . H235 H 0.1056 0.3590 0.3544 0.077 Uiso 1 1 calc R . . C236 C 0.0658(5) 0.2780(5) 0.3427(4) 0.072(2) Uani 1 1 d . . . H236 H 0.1131 0.2572 0.3342 0.087 Uiso 1 1 calc R . . C241 C 0.0790(4) 0.1171(4) 0.3394(3) 0.058(2) Uani 1 1 d . . . C242 C 0.0953(5) 0.1032(4) 0.3929(4) 0.067(2) Uani 1 1 d . . . H242 H 0.0689 0.1268 0.4167 0.080 Uiso 1 1 calc R . . C243 C 0.1517(5) 0.0534(4) 0.4109(4) 0.070(2) Uani 1 1 d . . . H243 H 0.1631 0.0423 0.4477 0.084 Uiso 1 1 calc R . . C244 C 0.1914(4) 0.0199(4) 0.3755(4) 0.061(2) Uani 1 1 d . . . H244 H 0.2307 -0.0128 0.3877 0.074 Uiso 1 1 calc R . . C245 C 0.1738(4) 0.0341(4) 0.3239(4) 0.058(2) Uani 1 1 d . . . H245 H 0.2003 0.0109 0.2998 0.069 Uiso 1 1 calc R . . C246 C 0.1167(4) 0.0828(4) 0.3055(4) 0.056(2) Uani 1 1 d . . . H246 H 0.1042 0.0921 0.2693 0.067 Uiso 1 1 calc R . . P3 P 0.39139(13) 0.08247(12) 0.81381(12) 0.0756(7) Uani 1 1 d . . . C311 C 0.3934(4) 0.1714(4) 0.7623(3) 0.058(2) Uani 1 1 d . L . C312 C 0.3287(5) 0.2091(5) 0.7461(4) 0.073(3) Uani 1 1 d . . . H312 H 0.2815 0.1865 0.7618 0.088 Uiso 1 1 calc R L . C313 C 0.3323(5) 0.2787(5) 0.7075(4) 0.064(2) Uani 1 1 d . L . H313 H 0.2880 0.3027 0.6957 0.077 Uiso 1 1 calc R . . C314 C 0.3983(4) 0.3130(4) 0.6864(3) 0.0510(19) Uani 1 1 d . . . H314 H 0.4005 0.3616 0.6616 0.061 Uiso 1 1 calc R L . C315 C 0.4635(4) 0.2755(4) 0.7016(3) 0.0476(18) Uani 1 1 d . L . H315 H 0.5102 0.2989 0.6859 0.057 Uiso 1 1 calc R . . C316 C 0.4615(4) 0.2061(4) 0.7386(3) 0.0498(19) Uani 1 1 d . . . H316 H 0.5065 0.1816 0.7480 0.060 Uiso 1 1 calc R L . C321 C 0.3075(5) 0.0424(5) 0.8136(4) 0.065(4) Uiso 0.67 1 d PG L 1 C322 C 0.2396(5) 0.0638(5) 0.8384(4) 0.079(4) Uiso 0.67 1 d PG L 1 H322 H 0.2383 0.0987 0.8545 0.095 Uiso 0.67 1 calc PR L 1 C323 C 0.1735(6) 0.0343(6) 0.8398(5) 0.108(5) Uiso 0.67 1 d PG L 1 H323 H 0.1270 0.0490 0.8568 0.130 Uiso 0.67 1 calc PR L 1 C324 C 0.1754(6) -0.0165(6) 0.8163(5) 0.118(6) Uiso 0.67 1 d PG L 1 H324 H 0.1301 -0.0367 0.8173 0.142 Uiso 0.67 1 calc PR L 1 C325 C 0.2433(6) -0.0379(6) 0.7915(5) 0.124(6) Uiso 0.67 1 d PG L 1 H325 H 0.2445 -0.0728 0.7754 0.148 Uiso 0.67 1 calc PR L 1 C326 C 0.3094(5) -0.0084(5) 0.7901(4) 0.081(4) Uiso 0.67 1 d PG L 1 H326 H 0.3559 -0.0231 0.7731 0.098 Uiso 0.67 1 calc PR L 1 C31" C 0.3035(15) 0.0410(13) 0.8448(12) 0.096(10) Uiso 0.33 1 d PG L 2 C32" C 0.239(2) 0.0610(18) 0.8732(15) 0.167(18) Uiso 0.33 1 d PG L 2 H32" H 0.2382 0.1021 0.8819 0.201 Uiso 0.33 1 calc PR L 2 C33" C 0.176(2) 0.022(2) 0.8889(17) 0.29(4) Uiso 0.33 1 d PG L 2 H33" H 0.1308 0.0356 0.9086 0.348 Uiso 0.33 1 calc PR L 2 C34" C 0.177(2) -0.037(2) 0.8763(19) 0.27(3) Uiso 0.33 1 d PG L 2 H34" H 0.1327 -0.0646 0.8872 0.318 Uiso 0.33 1 calc PR L 2 C35" C 0.241(2) -0.0574(19) 0.8480(17) 0.28(3) Uiso 0.33 1 d PG L 2 H35" H 0.2421 -0.0985 0.8392 0.335 Uiso 0.33 1 calc PR L 2 C36" C 0.3047(16) -0.0182(16) 0.8322(12) 0.110(11) Uiso 0.33 1 d PG L 2 H36" H 0.3495 -0.0321 0.8126 0.132 Uiso 0.33 1 calc PR L 2 C331 C 0.4707(5) 0.0346(4) 0.7919(4) 0.062(2) Uani 1 1 d . L . C332 C 0.4888(6) 0.0363(4) 0.7372(4) 0.079(3) Uani 1 1 d . . . H332 H 0.4588 0.0631 0.7100 0.095 Uiso 1 1 calc R L . C333 C 0.5513(8) -0.0012(5) 0.7212(5) 0.105(4) Uani 1 1 d . L . H333 H 0.5639 0.0009 0.6829 0.126 Uiso 1 1 calc R . . C334 C 0.5938(6) -0.0400(5) 0.7592(5) 0.078(3) Uani 1 1 d . . . H334 H 0.6352 -0.0665 0.7481 0.093 Uiso 1 1 calc R L . C335 C 0.5780(5) -0.0413(4) 0.8118(4) 0.068(2) Uani 1 1 d . L . H335 H 0.6092 -0.0682 0.8381 0.082 Uiso 1 1 calc R . . C336 C 0.5156(5) -0.0037(4) 0.8304(4) 0.062(2) Uani 1 1 d . . . H336 H 0.5052 -0.0049 0.8685 0.075 Uiso 1 1 calc R L . C341 C 0.3994(5) 0.0821(5) 0.8820(4) 0.076(3) Uani 1 1 d . L . C342 C 0.4501(5) 0.1254(5) 0.8855(4) 0.072(2) Uani 1 1 d . . . H342 H 0.4747 0.1605 0.8509 0.086 Uiso 1 1 calc R L . C343 C 0.4669(6) 0.1199(5) 0.9371(4) 0.085(3) Uani 1 1 d . L . H343 H 0.5025 0.1505 0.9377 0.102 Uiso 1 1 calc R . . C344 C 0.4310(8) 0.0695(7) 0.9876(5) 0.113(4) Uani 1 1 d . . . H344 H 0.4410 0.0659 1.0233 0.136 Uiso 1 1 calc R L . C345 C 0.3826(10) 0.0262(8) 0.9860(6) 0.146(6) Uani 1 1 d . L . H345 H 0.3606 -0.0101 1.0208 0.176 Uiso 1 1 calc R . . C346 C 0.3617(7) 0.0324(6) 0.9318(6) 0.124(5) Uani 1 1 d . . . H346 H 0.3241 0.0036 0.9314 0.149 Uiso 1 1 calc R L . P4 P 0.0763(3) 0.5374(2) 0.02791(17) 0.0590(11) Uani 0.50 1 d P M -1 C411 C 0.1218(8) 0.6284(7) -0.0155(6) 0.103(3) Uiso 0.50 1 d PG M -1 C412 C 0.1196(8) 0.6601(8) -0.0695(6) 0.103(3) Uiso 0.50 1 d PG M -1 H412 H 0.0985 0.6368 -0.0884 0.124 Uiso 0.50 1 calc PR M -1 C413 C 0.1461(8) 0.7234(8) -0.0979(6) 0.103(3) Uiso 0.50 1 d PG M -1 H413 H 0.1445 0.7466 -0.1376 0.124 Uiso 0.50 1 calc PR M -1 C414 C 0.1748(8) 0.7551(7) -0.0723(6) 0.103(3) Uiso 0.50 1 d PG M -1 H414 H 0.1942 0.8016 -0.0931 0.124 Uiso 0.50 1 calc PR M -1 C415 C 0.1770(8) 0.7235(8) -0.0182(6) 0.103(3) Uiso 0.50 1 d PG M -1 H415 H 0.1980 0.7468 0.0007 0.124 Uiso 0.50 1 calc PR M -1 C416 C 0.1505(8) 0.6601(8) 0.0102(6) 0.103(3) Uiso 0.50 1 d PG M -1 H416 H 0.1521 0.6369 0.0499 0.124 Uiso 0.50 1 calc PR M -1 C421 C 0.1020(5) 0.5007(5) 0.0974(4) 0.0545(16) Uiso 0.50 1 d PG M -1 C422 C 0.1767(5) 0.4867(5) 0.0996(4) 0.0545(16) Uiso 0.50 1 d PG M -1 H422 H 0.2134 0.5026 0.0653 0.065 Uiso 0.50 1 calc PR M -1 C423 C 0.1982(5) 0.4497(5) 0.1516(4) 0.0545(16) Uiso 0.50 1 d PG M -1 H423 H 0.2497 0.4401 0.1531 0.065 Uiso 0.50 1 calc PR M -1 C424 C 0.1449(5) 0.4267(5) 0.2014(4) 0.0545(16) Uiso 0.50 1 d PG M -1 H424 H 0.1597 0.4012 0.2372 0.065 Uiso 0.50 1 calc PR M -1 C425 C 0.0702(5) 0.4406(5) 0.1992(4) 0.0545(16) Uiso 0.50 1 d PG M -1 H425 H 0.0335 0.4248 0.2335 0.065 Uiso 0.50 1 calc PR M -1 C426 C 0.0488(5) 0.4776(5) 0.1472(4) 0.0545(16) Uiso 0.50 1 d PG M -1 H426 H -0.0027 0.4872 0.1456 0.065 Uiso 0.50 1 calc PR M -1 C431 C -0.0262(8) 0.5547(9) 0.0324(6) 0.114(3) Uiso 0.50 1 d PG M -1 C432 C -0.0553(9) 0.6028(8) 0.0528(6) 0.114(3) Uiso 0.50 1 d PG M -1 H432 H -0.0246 0.6261 0.0656 0.137 Uiso 0.50 1 calc PR M -1 C433 C -0.1267(10) 0.6188(8) 0.0554(6) 0.114(3) Uiso 0.50 1 d PG M -1 H433 H -0.1478 0.6537 0.0702 0.137 Uiso 0.50 1 calc PR M -1 C434 C -0.1690(9) 0.5866(9) 0.0377(6) 0.114(3) Uiso 0.50 1 d PG M -1 H434 H -0.2207 0.5982 0.0397 0.137 Uiso 0.50 1 calc PR M -1 C435 C -0.1399(9) 0.5385(8) 0.0173(6) 0.114(3) Uiso 0.50 1 d PG M -1 H435 H -0.1705 0.5152 0.0045 0.137 Uiso 0.50 1 calc PR M -1 C436 C -0.0685(10) 0.5225(8) 0.0147(6) 0.114(3) Uiso 0.50 1 d PG M -1 H436 H -0.0474 0.4876 -0.0001 0.137 Uiso 0.50 1 calc PR M -1 C441 C 0.1113(9) 0.4776(8) -0.0076(7) 0.110(3) Uiso 0.50 1 d PG M -1 C442 C 0.1174(9) 0.5013(8) -0.0663(7) 0.110(3) Uiso 0.50 1 d PG M -1 H442 H 0.1095 0.5500 -0.0879 0.132 Uiso 0.50 1 calc PR M -1 C443 C 0.1351(9) 0.4540(8) -0.0935(6) 0.110(3) Uiso 0.50 1 d PG M -1 H443 H 0.1393 0.4703 -0.1340 0.132 Uiso 0.50 1 calc PR M -1 C444 C 0.1465(9) 0.3832(8) -0.0621(7) 0.110(3) Uiso 0.50 1 d PG M -1 H444 H 0.1586 0.3506 -0.0808 0.132 Uiso 0.50 1 calc PR M -1 C445 C 0.1404(9) 0.3595(8) -0.0033(7) 0.110(3) Uiso 0.50 1 d PG M -1 H445 H 0.1483 0.3107 0.0183 0.132 Uiso 0.50 1 calc PR M -1 C446 C 0.1228(8) 0.4067(9) 0.0239(6) 0.110(3) Uiso 0.50 1 d PG M -1 H446 H 0.1186 0.3904 0.0644 0.132 Uiso 0.50 1 calc PR M -1 Co1 Co 0.55339(13) 0.25737(12) 0.46723(10) 0.0354(8) Uiso 0.50 1 d PD N 1 C11 C 0.7026(7) 0.3051(6) 0.3917(5) 0.074(6) Uiso 0.50 1 d PD N 1 C12 C 0.6596(7) 0.2821(9) 0.3584(6) 0.086(6) Uiso 0.50 1 d PD N 1 H12A H 0.6582 0.3217 0.3212 0.103 Uiso 0.50 1 calc PR N 1 H12B H 0.6866 0.2419 0.3502 0.103 Uiso 0.50 1 calc PR N 1 N13 N 0.5818(6) 0.2602(7) 0.3879(3) 0.065(4) Uiso 0.50 1 d PD N 1 H13C H 0.5770 0.2143 0.3901 0.078 Uiso 0.50 1 calc PR N 1 C14 C 0.5264(7) 0.3051(7) 0.3541(5) 0.038(4) Uiso 0.50 1 d PD N 1 H14A H 0.5289 0.2965 0.3185 0.045 Uiso 0.50 1 calc PR N 1 H14B H 0.5345 0.3561 0.3440 0.045 Uiso 0.50 1 calc PR N 1 C15 C 0.4509(7) 0.2805(7) 0.3957(5) 0.025(3) Uiso 0.50 1 d PD N 1 H15C H 0.4089 0.3069 0.3776 0.030 Uiso 0.50 1 calc PR N 1 H15D H 0.4440 0.2291 0.4063 0.030 Uiso 0.50 1 calc PR N 1 N16 N 0.4536(4) 0.2952(6) 0.4478(4) 0.058(3) Uiso 0.50 1 d PD N 1 H16A H 0.4550 0.3442 0.4363 0.069 Uiso 0.50 1 calc PR N 1 C17 C 0.3847(8) 0.2703(8) 0.4943(5) 0.098(6) Uiso 0.50 1 d PD N 1 H17A H 0.3469 0.2559 0.4785 0.118 Uiso 0.50 1 calc PR N 1 H17B H 0.3634 0.3106 0.5050 0.118 Uiso 0.50 1 calc PR N 1 C22 C 0.7173(7) 0.2446(8) 0.4447(5) 0.087(6) Uiso 0.50 1 d PD N 1 H22A H 0.7483 0.2085 0.4331 0.104 Uiso 0.50 1 calc PR N 1 H22B H 0.7466 0.2624 0.4647 0.104 Uiso 0.50 1 calc PR N 1 N23 N 0.6496(5) 0.2104(5) 0.4853(6) 0.077(4) Uiso 0.50 1 d PD N 1 H23C H 0.6531 0.2147 0.5194 0.093 Uiso 0.50 1 calc PR N 1 C24 C 0.6404(7) 0.1334(5) 0.5013(5) 0.014(3) Uiso 0.50 1 d PD N 1 H24A H 0.6792 0.1070 0.5233 0.017 Uiso 0.50 1 calc PR N 1 H24B H 0.6482 0.1234 0.4659 0.017 Uiso 0.50 1 calc PR N 1 C25 C 0.5628(8) 0.1066(7) 0.5374(6) 0.043(6) Uiso 0.50 1 d PD N 1 H25C H 0.5542 0.0575 0.5418 0.051 Uiso 0.50 1 calc PR N 1 H25D H 0.5555 0.1091 0.5758 0.051 Uiso 0.50 1 calc PR N 1 N26 N 0.5142(6) 0.1591(4) 0.5004(5) 0.072(4) Uiso 0.50 1 d PD N 1 H26A H 0.5160 0.1461 0.4693 0.087 Uiso 0.50 1 calc PR N 1 C27 C 0.4347(7) 0.1452(7) 0.5342(6) 0.073(5) Uiso 0.50 1 d PD N 1 H27A H 0.4347 0.1034 0.5704 0.088 Uiso 0.50 1 calc PR N 1 H27B H 0.4038 0.1337 0.5116 0.088 Uiso 0.50 1 calc PR N 1 C32 C 0.6652(8) 0.3663(8) 0.4055(7) 0.102(7) Uiso 0.50 1 d PD N 1 H32A H 0.7002 0.3843 0.4213 0.122 Uiso 0.50 1 calc PR N 1 H32B H 0.6577 0.4048 0.3690 0.122 Uiso 0.50 1 calc PR N 1 N33 N 0.5930(7) 0.3535(5) 0.4457(5) 0.080(4) Uiso 0.50 1 d PD N 1 H33C H 0.5586 0.3868 0.4282 0.096 Uiso 0.50 1 calc PR N 1 C34 C 0.6000(9) 0.3628(9) 0.4986(6) 0.063(5) Uiso 0.50 1 d PD N 1 H34A H 0.6063 0.4135 0.4908 0.075 Uiso 0.50 1 calc PR N 1 H34B H 0.6436 0.3357 0.5139 0.075 Uiso 0.50 1 calc PR N 1 C35 C 0.5261(9) 0.3341(6) 0.5422(5) 0.036(3) Uiso 0.50 1 d PD N 1 H35C H 0.5284 0.3341 0.5803 0.044 Uiso 0.50 1 calc PR N 1 H35D H 0.4827 0.3634 0.5285 0.044 Uiso 0.50 1 calc PR N 1 N36 N 0.5205(7) 0.2604(6) 0.5455(4) 0.087(4) Uiso 0.50 1 d PD N 1 H36A H 0.5557 0.2338 0.5667 0.104 Uiso 0.50 1 calc PR N 1 C37 C 0.4456(7) 0.2313(8) 0.5808(6) 0.081(5) Uiso 0.50 1 d PD N 1 H37A H 0.4173 0.2681 0.5932 0.097 Uiso 0.50 1 calc PR N 1 H37B H 0.4533 0.1902 0.6157 0.097 Uiso 0.50 1 calc PR N 1 C18 C 0.3993(5) 0.2082(6) 0.5484(4) 0.062(4) Uiso 0.50 1 d PD N 1 N19 N 0.3279(5) 0.1857(6) 0.5887(4) 0.095(4) Uiso 0.50 1 d PD N 1 O11 O 0.7734(6) 0.3292(6) 0.3601(5) 0.073(2) Uiso 0.50 1 d PD N 1 H11 H 0.7702 0.3545 0.3255 0.110 Uiso 0.50 1 calc PR N 1 O12 O 0.2799(6) 0.2310(6) 0.5913(6) 0.120(4) Uiso 0.50 1 d PD N 1 O13 O 0.3191(8) 0.1221(5) 0.6182(6) 0.120(4) Uiso 0.50 1 d PD N 1 Co1' Co 0.53738(12) 0.24729(11) 0.48005(9) 0.0212(6) Uiso 0.50 1 d PD O 2 C11' C 0.6821(6) 0.3239(5) 0.3997(4) 0.043(4) Uiso 0.50 1 d PD O 2 C12' C 0.6170(5) 0.3560(6) 0.3701(4) 0.044(3) Uiso 0.50 1 d PD O 2 H12C H 0.6148 0.4075 0.3619 0.053 Uiso 0.50 1 calc PR O 2 H12D H 0.6268 0.3503 0.3327 0.053 Uiso 0.50 1 calc PR O 2 N13' N 0.5430(5) 0.3256(4) 0.4022(3) 0.029(2) Uiso 0.50 1 d PD O 2 H13D H 0.5146 0.3628 0.4086 0.034 Uiso 0.50 1 calc PR O 2 C14' C 0.5003(8) 0.3001(7) 0.3702(5) 0.036(4) Uiso 0.50 1 d PD O 2 H14C H 0.5333 0.2693 0.3533 0.043 Uiso 0.50 1 calc PR O 2 H14D H 0.4849 0.3413 0.3383 0.043 Uiso 0.50 1 calc PR O 2 C15' C 0.4299(7) 0.2579(7) 0.4099(5) 0.047(4) Uiso 0.50 1 d PD O 2 H15E H 0.3936 0.2879 0.4255 0.057 Uiso 0.50 1 calc PR O 2 H15F H 0.4048 0.2364 0.3901 0.057 Uiso 0.50 1 calc PR O 2 N16' N 0.4658(4) 0.2038(4) 0.4549(3) 0.023(2) Uiso 0.50 1 d PD O 2 H16B H 0.4928 0.1730 0.4390 0.028 Uiso 0.50 1 calc PR O 2 C17' C 0.4034(6) 0.1624(6) 0.5010(4) 0.044(3) Uiso 0.50 1 d PD O 2 H17C H 0.4129 0.1111 0.5097 0.053 Uiso 0.50 1 calc PR O 2 H17D H 0.3559 0.1751 0.4867 0.053 Uiso 0.50 1 calc PR O 2 C22' C 0.6909(5) 0.2461(5) 0.4091(4) 0.037(3) Uiso 0.50 1 d PD O 2 H22C H 0.6997 0.2417 0.3713 0.045 Uiso 0.50 1 calc PR O 2 H22D H 0.7357 0.2270 0.4263 0.045 Uiso 0.50 1 calc PR O 2 N23' N 0.6262(4) 0.2025(4) 0.4463(3) 0.020(2) Uiso 0.50 1 d PD O 2 H23D H 0.6091 0.1823 0.4244 0.024 Uiso 0.50 1 calc PR O 2 C24' C 0.6580(8) 0.1440(8) 0.4911(7) 0.067(7) Uiso 0.50 1 d PD O 2 H24C H 0.6894 0.1617 0.5097 0.081 Uiso 0.50 1 calc PR O 2 H24D H 0.6873 0.1100 0.4758 0.081 Uiso 0.50 1 calc PR O 2 C25' C 0.5841(8) 0.1115(6) 0.5321(6) 0.034(5) Uiso 0.50 1 d PD O 2 H25E H 0.5563 0.0919 0.5124 0.041 Uiso 0.50 1 calc PR O 2 H25F H 0.5962 0.0717 0.5663 0.041 Uiso 0.50 1 calc PR O 2 N26' N 0.5354(4) 0.1638(4) 0.5508(3) 0.022(2) Uiso 0.50 1 d PD O 2 H26B H 0.5620 0.1764 0.5725 0.027 Uiso 0.50 1 calc PR O 2 C27' C 0.4595(5) 0.1437(6) 0.5876(4) 0.044(3) Uiso 0.50 1 d PD O 2 H27C H 0.4544 0.1590 0.6203 0.053 Uiso 0.50 1 calc PR O 2 H27D H 0.4554 0.0914 0.6036 0.053 Uiso 0.50 1 calc PR O 2 C32' C 0.6719(6) 0.3343(6) 0.4557(4) 0.045(3) Uiso 0.50 1 d PD O 2 H32C H 0.7174 0.3161 0.4722 0.054 Uiso 0.50 1 calc PR O 2 H32D H 0.6683 0.3858 0.4473 0.054 Uiso 0.50 1 calc PR O 2 N33' N 0.6066(4) 0.3000(4) 0.4994(4) 0.028(2) Uiso 0.50 1 d PD O 2 H33D H 0.6255 0.2669 0.5303 0.034 Uiso 0.50 1 calc PR O 2 C34' C 0.5612(6) 0.3516(6) 0.5214(6) 0.025(3) Uiso 0.50 1 d PD O 2 H34C H 0.5540 0.3962 0.4889 0.030 Uiso 0.50 1 calc PR O 2 H34D H 0.5874 0.3628 0.5467 0.030 Uiso 0.50 1 calc PR O 2 C35' C 0.4843(7) 0.3179(7) 0.5553(5) 0.034(3) Uiso 0.50 1 d PD O 2 H35E H 0.4903 0.2772 0.5910 0.040 Uiso 0.50 1 calc PR O 2 H35F H 0.4501 0.3533 0.5657 0.040 Uiso 0.50 1 calc PR O 2 N36' N 0.4545(4) 0.2942(5) 0.5163(4) 0.033(2) Uiso 0.50 1 d PD O 2 H36B H 0.4426 0.3352 0.4870 0.039 Uiso 0.50 1 calc PR O 2 C37' C 0.3827(6) 0.2545(5) 0.5458(5) 0.054(4) Uiso 0.50 1 d PD O 2 H37C H 0.3442 0.2745 0.5218 0.065 Uiso 0.50 1 calc PR O 2 H37D H 0.3644 0.2600 0.5830 0.065 Uiso 0.50 1 calc PR O 2 C18' C 0.3951(5) 0.1758(5) 0.5562(3) 0.042(4) Uiso 0.50 1 d PD O 2 N19' N 0.3296(4) 0.1381(4) 0.5980(3) 0.095(4) Uiso 0.50 1 d PD O 2 O11' O 0.7435(6) 0.3654(6) 0.3648(5) 0.073(2) Uiso 0.50 1 d PD O 2 H11' H 0.7604 0.3525 0.3368 0.110 Uiso 0.50 1 calc PR O 2 O12' O 0.2989(5) 0.0935(5) 0.5893(4) 0.067(2) Uiso 0.50 1 d PD O 2 O13' O 0.3083(5) 0.1532(5) 0.6406(4) 0.067(2) Uiso 0.50 1 d PD O 2 Co2 Co 0.01121(17) 0.22967(17) 0.62691(13) 0.0433(12) Uiso 0.50 1 d PD P 1 C41 C 0.0888(7) 0.2927(7) 0.6835(5) 0.079(7) Uiso 0.50 1 d PD P 1 C42 C 0.0355(8) 0.2414(8) 0.7296(6) 0.082(5) Uiso 0.50 1 d PD P 1 H42A H 0.0641 0.2016 0.7532 0.098 Uiso 0.50 1 calc PR P 1 H42B H 0.0070 0.2651 0.7547 0.098 Uiso 0.50 1 calc PR P 1 N43 N -0.0176(5) 0.2128(6) 0.7083(3) 0.052(3) Uiso 0.50 1 d PD P 1 H43C H -0.0208 0.1641 0.7290 0.063 Uiso 0.50 1 calc PR P 1 C44 C -0.0993(6) 0.2447(9) 0.7096(7) 0.047(5) Uiso 0.50 1 d PD P 1 H44A H -0.1227 0.2371 0.7498 0.057 Uiso 0.50 1 calc PR P 1 H44B H -0.0963 0.2966 0.6875 0.057 Uiso 0.50 1 calc PR P 1 C45 C -0.1476(9) 0.2144(10) 0.6861(6) 0.054(6) Uiso 0.50 1 d PD P 1 H45C H -0.1968 0.2387 0.6839 0.064 Uiso 0.50 1 calc PR P 1 H45D H -0.1546 0.1627 0.7076 0.064 Uiso 0.50 1 calc PR P 1 N46 N -0.0981(5) 0.2313(9) 0.6278(7) 0.122(6) Uiso 0.50 1 d PD P 1 H46A H -0.1117 0.2752 0.6025 0.147 Uiso 0.50 1 calc PR P 1 C47 C -0.1275(5) 0.1684(5) 0.6136(4) 0.016(2) Uiso 0.50 1 d PD P 1 H47A H -0.1310 0.1234 0.6477 0.019 Uiso 0.50 1 calc PR P 1 H47B H -0.1779 0.1808 0.6039 0.019 Uiso 0.50 1 calc PR P 1 C52 C 0.0489(10) 0.3502(8) 0.6446(7) 0.109(7) Uiso 0.50 1 d PD P 1 H52A H 0.0066 0.3661 0.6682 0.131 Uiso 0.50 1 calc PR P 1 H52B H 0.0833 0.3907 0.6234 0.131 Uiso 0.50 1 calc PR P 1 N53 N 0.0197(9) 0.3331(4) 0.6030(6) 0.100(5) Uiso 0.50 1 d PD P 1 H53A H -0.0242 0.3577 0.5940 0.121 Uiso 0.50 1 calc PR P 1 C54 C 0.0873(10) 0.3544(11) 0.5510(7) 0.080(7) Uiso 0.50 1 d PD P 1 H54A H 0.1012 0.4050 0.5363 0.096 Uiso 0.50 1 calc PR P 1 H54B H 0.1317 0.3231 0.5579 0.096 Uiso 0.50 1 calc PR P 1 C55 C 0.0417(12) 0.3387(7) 0.5165(8) 0.075(7) Uiso 0.50 1 d PD P 1 H55A H 0.0696 0.3518 0.4766 0.089 Uiso 0.50 1 calc PR P 1 H55B H -0.0051 0.3673 0.5157 0.089 Uiso 0.50 1 calc PR P 1 N56 N 0.0227(7) 0.2606(6) 0.5415(3) 0.058(3) Uiso 0.50 1 d PD P 1 H56A H 0.0671 0.2388 0.5310 0.069 Uiso 0.50 1 calc PR P 1 C57 C -0.0386(6) 0.2309(6) 0.5200(5) 0.048(4) Uiso 0.50 1 d PD P 1 H57A H -0.0795 0.2664 0.5119 0.058 Uiso 0.50 1 calc PR P 1 H57B H -0.0150 0.2256 0.4835 0.058 Uiso 0.50 1 calc PR P 1 C62 C 0.1442(8) 0.2568(9) 0.6529(7) 0.097(6) Uiso 0.50 1 d PD P 1 H62A H 0.1748 0.2253 0.6805 0.116 Uiso 0.50 1 calc PR P 1 H62B H 0.1780 0.2936 0.6228 0.116 Uiso 0.50 1 calc PR P 1 N63 N 0.1187(4) 0.2143(6) 0.6253(5) 0.069(4) Uiso 0.50 1 d PD P 1 H63A H 0.1452 0.2254 0.5880 0.083 Uiso 0.50 1 calc PR P 1 C64 C 0.1314(9) 0.1354(7) 0.6635(7) 0.066(5) Uiso 0.50 1 d PD P 1 H64A H 0.1852 0.1224 0.6601 0.079 Uiso 0.50 1 calc PR P 1 H64B H 0.1087 0.1246 0.7044 0.079 Uiso 0.50 1 calc PR P 1 C65 C 0.0920(7) 0.1001(7) 0.6376(7) 0.041(3) Uiso 0.50 1 d PD P 1 H65A H 0.0882 0.0489 0.6620 0.049 Uiso 0.50 1 calc PR P 1 H65B H 0.1219 0.1049 0.5995 0.049 Uiso 0.50 1 calc PR P 1 N66 N 0.0139(7) 0.1303(5) 0.6305(6) 0.090(5) Uiso 0.50 1 d PD P 1 H66A H -0.0171 0.1050 0.6651 0.108 Uiso 0.50 1 calc PR P 1 C67 C -0.0098(7) 0.1063(7) 0.5840(5) 0.067(5) Uiso 0.50 1 d PD P 1 H67A H 0.0328 0.1098 0.5521 0.080 Uiso 0.50 1 calc PR P 1 H67B H -0.0285 0.0571 0.6019 0.080 Uiso 0.50 1 calc PR P 1 C48 C -0.0723(5) 0.1595(5) 0.5628(4) 0.038(3) Uiso 0.50 1 d PD P 1 N49 N -0.1100(5) 0.1322(4) 0.5302(3) 0.095(4) Uiso 0.50 1 d PD P 1 O21 O 0.1278(8) 0.3311(7) 0.7060(6) 0.100(3) Uiso 0.50 1 d PD P 1 H21 H 0.1357 0.3038 0.7390 0.149 Uiso 0.50 1 calc PR P 1 O22 O -0.1728(6) 0.1545(7) 0.5220(6) 0.094(3) Uiso 0.50 1 d PD P 1 O23 O -0.0759(6) 0.0880(6) 0.5126(5) 0.094(3) Uiso 0.50 1 d PD P 1 Co2' Co 0.00664(16) 0.23067(15) 0.61708(13) 0.0354(10) Uiso 0.50 1 d PD Q 2 C41' C 0.1069(7) 0.2786(7) 0.6821(5) 0.069(6) Uiso 0.50 1 d PD Q 2 C42' C 0.0311(7) 0.3117(9) 0.6875(7) 0.094(6) Uiso 0.50 1 d PD Q 2 H42C H 0.0118 0.3032 0.7285 0.113 Uiso 0.50 1 calc PR Q 2 H42D H 0.0361 0.3636 0.6664 0.113 Uiso 0.50 1 calc PR Q 2 N43' N -0.0246(6) 0.2865(6) 0.6662(4) 0.058(3) Uiso 0.50 1 d PD Q 2 H43D H -0.0483 0.3270 0.6444 0.070 Uiso 0.50 1 calc PR Q 2 C44' C -0.0846(8) 0.2475(8) 0.7204(5) 0.040(5) Uiso 0.50 1 d PD Q 2 H44C H -0.0637 0.2059 0.7488 0.048 Uiso 0.50 1 calc PR Q 2 H44D H -0.1108 0.2796 0.7390 0.048 Uiso 0.50 1 calc PR Q 2 C45' C -0.1320(8) 0.2273(9) 0.6894(6) 0.041(5) Uiso 0.50 1 d PD Q 2 H45E H -0.1518 0.2708 0.6621 0.049 Uiso 0.50 1 calc PR Q 2 H45F H -0.1750 0.1999 0.7172 0.049 Uiso 0.50 1 calc PR Q 2 N46' N -0.0899(5) 0.1831(6) 0.6564(4) 0.050(3) Uiso 0.50 1 d PD Q 2 H46B H -0.0898 0.1340 0.6750 0.060 Uiso 0.50 1 calc PR Q 2 C47' C -0.1391(16) 0.2183(18) 0.6068(9) 0.32(3) Uiso 0.50 1 d PD Q 2 H47C H -0.1902 0.1986 0.6202 0.380 Uiso 0.50 1 calc PR Q 2 H47D H -0.1428 0.2704 0.5956 0.380 Uiso 0.50 1 calc PR Q 2 C52' C 0.1420(8) 0.3004(9) 0.6207(5) 0.091(6) Uiso 0.50 1 d PD Q 2 H52C H 0.1533 0.3516 0.6055 0.109 Uiso 0.50 1 calc PR Q 2 H52D H 0.1904 0.2746 0.6180 0.109 Uiso 0.50 1 calc PR Q 2 N53' N 0.0986(5) 0.2886(6) 0.5830(5) 0.069(4) Uiso 0.50 1 d PD Q 2 H53B H 0.1307 0.2673 0.5608 0.083 Uiso 0.50 1 calc PR Q 2 C54' C 0.0663(8) 0.3589(6) 0.5399(5) 0.035(4) Uiso 0.50 1 d PD Q 2 H54C H 0.0342 0.3849 0.5618 0.042 Uiso 0.50 1 calc PR Q 2 H54D H 0.1080 0.3902 0.5140 0.042 Uiso 0.50 1 calc PR Q 2 C55' C 0.0223(8) 0.3404(7) 0.5061(5) 0.033(4) Uiso 0.50 1 d PD Q 2 H55C H 0.0526 0.3130 0.4846 0.040 Uiso 0.50 1 calc PR Q 2 H55D H 0.0011 0.3831 0.4789 0.040 Uiso 0.50 1 calc PR Q 2 N56' N -0.0378(7) 0.2957(7) 0.5530(5) 0.091(5) Uiso 0.50 1 d PD Q 2 H56B H -0.0769 0.3227 0.5643 0.109 Uiso 0.50 1 calc PR Q 2 C57' C -0.0568(18) 0.2644(12) 0.5093(8) 0.233(19) Uiso 0.50 1 d PD Q 2 H57C H -0.0897 0.2963 0.4839 0.280 Uiso 0.50 1 calc PR Q 2 H57D H -0.0114 0.2517 0.4863 0.280 Uiso 0.50 1 calc PR Q 2 C62' C 0.1012(10) 0.2005(7) 0.7092(7) 0.102(7) Uiso 0.50 1 d PD Q 2 H62C H 0.0737 0.1871 0.7493 0.122 Uiso 0.50 1 calc PR Q 2 H62D H 0.1521 0.1796 0.7103 0.122 Uiso 0.50 1 calc PR Q 2 N63' N 0.0625(7) 0.1706(6) 0.6786(4) 0.071(4) Uiso 0.50 1 d PD Q 2 H63B H 0.0273 0.1397 0.7070 0.085 Uiso 0.50 1 calc PR Q 2 C64' C 0.1132(10) 0.1239(9) 0.6486(8) 0.071(5) Uiso 0.50 1 d PD Q 2 H64C H 0.1540 0.1534 0.6193 0.085 Uiso 0.50 1 calc PR Q 2 H64D H 0.1363 0.0848 0.6775 0.085 Uiso 0.50 1 calc PR Q 2 C65' C 0.0700(12) 0.0941(8) 0.6212(8) 0.086(6) Uiso 0.50 1 d PD Q 2 H65C H 0.0292 0.0634 0.6493 0.103 Uiso 0.50 1 calc PR Q 2 H65D H 0.1022 0.0671 0.6003 0.103 Uiso 0.50 1 calc PR Q 2 N66' N 0.0407(8) 0.1609(7) 0.5814(6) 0.095(5) Uiso 0.50 1 d PD Q 2 H66B H 0.0725 0.1799 0.5460 0.114 Uiso 0.50 1 calc PR Q 2 C67' C -0.0405(10) 0.1400(11) 0.5770(11) 0.161(11) Uiso 0.50 1 d PD Q 2 H67C H -0.0321 0.1138 0.5510 0.193 Uiso 0.50 1 calc PR Q 2 H67D H -0.0637 0.1066 0.6155 0.193 Uiso 0.50 1 calc PR Q 2 C48' C -0.0976(8) 0.1995(9) 0.5562(6) 0.092(6) Uiso 0.50 1 d PD Q 2 N49' N -0.1462(6) 0.1873(7) 0.5219(4) 0.095(4) Uiso 0.50 1 d PD Q 2 O21' O 0.1578(8) 0.2946(8) 0.7118(6) 0.100(3) Uiso 0.50 1 d PD Q 2 H21' H 0.1494 0.2670 0.7469 0.149 Uiso 0.50 1 calc PR Q 2 O22' O -0.1838(8) 0.2373(7) 0.4960(7) 0.149(5) Uiso 0.50 1 d PD Q 2 O23' O -0.1462(11) 0.1280(7) 0.5211(9) 0.149(5) Uiso 0.50 1 d PD Q 2 O01W O 0.3500(4) 0.5720(3) 0.1144(2) 0.091(2) Uani 1 1 d . . . H01X H 0.3649 0.5356 0.1401 0.136 Uiso 1 1 d . . . H01Y H 0.3291 0.6004 0.1301 0.136 Uiso 1 1 d . . . O02W O 0.3307(3) 0.0341(3) 0.4603(3) 0.0761(16) Uani 1 1 d . . . H02X H 0.3758 0.0478 0.4506 0.114 Uiso 1 1 d . . . H02Y H 0.3037 0.0641 0.4714 0.114 Uiso 1 1 d . . . O03W O -0.1859(6) 0.3279(5) 0.5551(4) 0.120(3) Uiso 0.75 1 d P . . H03X H -0.2245 0.3041 0.5759 0.181 Uiso 0.75 1 d P . . H03Y H -0.1727 0.3502 0.5733 0.181 Uiso 0.75 1 d P . . O04W O 0.1179(9) 0.5226(9) 0.5618(7) 0.132(5) Uiso 0.50 1 d P . . H04X H 0.0732 0.5136 0.5803 0.199 Uiso 0.50 1 d P . . H04Y H 0.1200 0.5378 0.5258 0.199 Uiso 0.50 1 d P . . O05W O -0.0097(10) -0.0938(9) 0.9375(7) 0.138(6) Uiso 0.50 1 d P . . H05X H -0.0204 -0.0772 0.9041 0.207 Uiso 0.50 1 d P . . H05Y H 0.0011 -0.0594 0.9451 0.207 Uiso 0.50 1 d P . . O06W O -0.2838(13) 0.4338(12) 0.5462(9) 0.190(8) Uiso 0.50 1 d P . . H06X H -0.3268 0.4250 0.5677 0.285 Uiso 0.50 1 d P . . H06Y H -0.2588 0.3951 0.5542 0.285 Uiso 0.50 1 d P . . O07W O 0.7465(9) 0.5449(8) 0.2600(6) 0.123(5) Uiso 0.50 1 d P R 1 H07X H 0.7615 0.5072 0.2542 0.185 Uiso 0.50 1 d P S 1 H07Y H 0.7756 0.5784 0.2371 0.185 Uiso 0.50 1 d P T 1 O08W O 0.1572(12) 0.0782(12) 0.9797(9) 0.182(8) Uiso 0.50 1 d P U 1 H08X H 0.1595 0.1197 0.9538 0.272 Uiso 0.50 1 d P V 1 H08Y H 0.1167 0.0737 1.0040 0.272 Uiso 0.50 1 d P W 1 O09W O 0.6954(12) 0.5356(11) 0.3816(9) 0.172(7) Uiso 0.50 1 d P X 1 H09X H 0.6492 0.5268 0.3872 0.258 Uiso 0.50 1 d P Y 1 H09Y H 0.7160 0.5388 0.3479 0.258 Uiso 0.50 1 d P Z 1 O10W O 0.0748(7) 0.4679(6) 0.7106(5) 0.140(4) Uiso 0.75 1 d P A 1 H10X H 0.0943 0.4280 0.7122 0.210 Uiso 0.75 1 d P B 1 H10Y H 0.0470 0.4799 0.6857 0.210 Uiso 0.75 1 d P C 1 O11W O 0.1728(11) 0.4091(11) 0.7174(8) 0.064(6) Uiso 0.25 1 d P D 2 H11X H 0.1641 0.3960 0.7537 0.097 Uiso 0.25 1 d P E 2 H11Y H 0.1685 0.3752 0.7070 0.097 Uiso 0.25 1 d P F 2 O12W O 0.6402(13) 0.5492(12) 0.4443(10) 0.188(8) Uiso 0.50 1 d P G 2 H12X H 0.6118 0.5360 0.4280 0.282 Uiso 0.50 1 d P H 2 H12Y H 0.6145 0.5500 0.4756 0.282 Uiso 0.50 1 d P I 2 O13W O 0.9716(7) 0.4694(7) 0.2123(5) 0.095(4) Uiso 0.50 1 d P J 2 H13X H 0.9306 0.4553 0.2099 0.142 Uiso 0.50 1 d P K 2 H13Y H 0.9629 0.4901 0.2359 0.142 Uiso 0.50 1 d P L 2 O14W O 0.0510(13) 0.0516(12) 1.0027(10) 0.080(7) Uiso 0.25 1 d P M 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1A 0.069(4) 0.050(3) 0.050(3) -0.027(3) -0.016(3) 0.004(3) C11A 0.052(5) 0.054(5) 0.024(4) -0.017(3) 0.001(3) -0.002(4) C12A 0.048(5) 0.046(5) 0.033(4) -0.011(4) 0.012(3) -0.003(4) C13A 0.048(5) 0.050(5) 0.044(4) -0.005(4) 0.014(4) -0.003(4) C14A 0.044(5) 0.063(6) 0.056(5) -0.015(5) 0.010(4) -0.010(4) C15A 0.059(6) 0.070(6) 0.042(4) -0.019(4) 0.006(4) -0.028(5) C16A 0.056(5) 0.043(4) 0.029(4) -0.009(3) 0.006(3) -0.009(4) S1A 0.0477(15) 0.134(3) 0.116(2) -0.044(2) 0.0019(14) -0.0249(15) C1A 0.053(5) 0.047(5) 0.050(4) -0.025(4) 0.011(4) 0.002(4) O2A 0.055(3) 0.057(3) 0.040(3) -0.022(2) -0.016(2) 0.007(2) C21A 0.053(5) 0.038(4) 0.051(5) -0.037(4) -0.013(4) 0.015(3) C22A 0.040(4) 0.036(4) 0.043(4) -0.028(3) -0.011(3) 0.008(3) C23A 0.044(4) 0.025(3) 0.042(4) -0.021(3) -0.013(3) 0.001(3) C24A 0.034(4) 0.024(4) 0.052(4) -0.019(3) -0.005(3) -0.002(3) C25A 0.038(4) 0.034(4) 0.065(5) -0.033(4) -0.014(4) 0.010(3) C26A 0.045(5) 0.045(4) 0.056(5) -0.037(4) -0.006(4) 0.002(3) S2A 0.0421(11) 0.0322(10) 0.0622(12) -0.0182(9) -0.0170(9) 0.0035(8) O21A 0.112(5) 0.055(3) 0.096(4) -0.052(3) -0.055(4) 0.032(3) O22A 0.059(3) 0.046(3) 0.070(3) -0.019(3) -0.027(3) -0.007(2) O23A 0.051(3) 0.066(4) 0.053(3) -0.010(3) -0.007(3) 0.001(3) C2A 0.041(4) 0.041(4) 0.044(4) -0.026(3) -0.010(3) -0.001(3) O3A 0.058(3) 0.038(3) 0.049(3) -0.026(2) -0.022(2) 0.010(2) C31A 0.033(4) 0.045(4) 0.047(4) -0.025(4) -0.019(3) 0.008(3) C32A 0.031(4) 0.035(4) 0.061(5) -0.028(4) -0.018(3) 0.010(3) C33A 0.022(4) 0.047(5) 0.061(5) -0.034(4) -0.008(3) 0.008(3) C34A 0.023(4) 0.041(4) 0.057(4) -0.022(4) -0.008(3) 0.003(3) C35A 0.035(4) 0.029(4) 0.051(5) -0.022(4) -0.011(3) 0.004(3) C36A 0.030(4) 0.038(4) 0.057(5) -0.028(4) -0.019(3) 0.009(3) S3A 0.0270(10) 0.0572(12) 0.0580(11) -0.0317(10) 0.0053(8) -0.0017(8) C3A 0.044(4) 0.039(4) 0.050(4) -0.027(4) -0.014(3) 0.012(3) O4A 0.060(3) 0.035(3) 0.038(3) -0.015(2) -0.015(2) 0.009(2) C41A 0.048(5) 0.026(4) 0.029(4) -0.009(3) -0.018(3) 0.006(3) C42A 0.058(5) 0.027(4) 0.039(4) -0.011(3) -0.012(4) 0.005(3) C43A 0.041(4) 0.029(4) 0.044(4) -0.013(3) -0.011(3) 0.003(3) C44A 0.066(5) 0.017(3) 0.039(4) -0.006(3) -0.016(4) 0.006(3) C45A 0.050(5) 0.027(4) 0.039(4) -0.014(3) -0.005(3) 0.012(3) C46A 0.048(4) 0.018(3) 0.041(4) -0.006(3) -0.015(4) 0.012(3) S4A 0.0792(15) 0.0394(11) 0.0456(11) -0.0215(10) -0.0254(10) 0.0088(10) O41A 0.095(5) 0.152(6) 0.079(4) -0.052(4) -0.036(4) -0.027(4) O42A 0.173(6) 0.043(3) 0.062(4) -0.031(3) -0.049(4) 0.032(4) O43A 0.125(5) 0.037(3) 0.045(3) -0.018(3) -0.028(3) 0.011(3) C4A 0.060(5) 0.045(4) 0.038(4) -0.015(4) -0.007(4) -0.013(4) O1B 0.044(3) 0.037(3) 0.047(3) -0.013(2) -0.001(2) -0.001(2) C11B 0.026(4) 0.043(4) 0.038(4) -0.020(4) 0.001(3) -0.004(3) C12B 0.022(3) 0.027(4) 0.038(4) -0.008(3) 0.001(3) -0.007(3) C13B 0.021(4) 0.029(4) 0.053(4) -0.015(4) -0.007(3) -0.003(3) C14B 0.018(3) 0.035(4) 0.040(4) -0.011(3) -0.009(3) 0.004(3) C15B 0.025(4) 0.034(4) 0.036(4) -0.004(3) -0.009(3) 0.003(3) C16B 0.026(4) 0.037(4) 0.044(4) -0.014(4) -0.012(3) 0.007(3) S1B 0.0321(10) 0.0534(12) 0.0458(11) -0.0192(10) -0.0123(8) 0.0064(8) O11B 0.048(3) 0.092(4) 0.056(3) -0.033(3) -0.016(2) -0.007(3) O12B 0.059(3) 0.070(4) 0.044(3) -0.016(3) -0.010(2) -0.006(3) O13B 0.075(4) 0.077(4) 0.055(3) -0.036(3) -0.022(3) 0.030(3) C1B 0.038(4) 0.035(4) 0.042(4) -0.008(3) 0.003(3) -0.011(3) O2B 0.053(3) 0.062(3) 0.045(3) -0.025(3) -0.012(2) 0.007(2) C21B 0.049(5) 0.031(4) 0.027(4) -0.004(3) 0.002(3) -0.002(3) C22B 0.045(5) 0.040(4) 0.047(4) -0.015(4) -0.013(4) 0.004(3) C23B 0.037(4) 0.041(4) 0.045(4) -0.004(4) -0.012(3) 0.001(3) C24B 0.034(4) 0.036(4) 0.032(4) -0.003(3) -0.004(3) 0.002(3) C25B 0.048(5) 0.026(4) 0.034(4) -0.007(3) -0.007(3) -0.004(3) C26B 0.035(4) 0.030(4) 0.029(3) -0.003(3) -0.002(3) -0.006(3) S2B 0.0523(14) 0.0554(14) 0.0617(13) -0.0224(11) -0.0040(10) 0.0103(10) O21B 0.241(10) 0.058(5) 0.097(5) -0.006(4) 0.049(6) 0.053(5) O22B 0.061(4) 0.090(4) 0.049(3) -0.026(3) 0.009(3) -0.002(3) O23B 0.055(4) 0.168(7) 0.124(5) -0.088(5) -0.015(4) 0.013(4) C2B 0.055(5) 0.058(5) 0.057(5) -0.024(4) -0.029(4) 0.014(4) O3B 0.046(3) 0.049(3) 0.063(3) -0.024(3) -0.009(2) 0.000(2) C31B 0.038(5) 0.067(6) 0.062(5) -0.041(4) -0.018(4) 0.000(4) C32B 0.045(5) 0.048(5) 0.064(5) -0.030(4) -0.013(4) -0.004(4) C33B 0.063(6) 0.043(5) 0.070(5) -0.029(4) -0.019(4) -0.006(4) C34B 0.049(5) 0.062(6) 0.066(5) -0.039(5) -0.017(4) -0.003(4) C35B 0.054(5) 0.064(6) 0.062(5) -0.037(5) -0.031(4) 0.016(4) C36B 0.044(5) 0.049(5) 0.056(5) -0.029(4) -0.018(4) 0.006(4) S3B 0.0454(13) 0.0857(18) 0.1065(18) -0.0506(16) -0.0308(13) 0.0025(12) O31B 0.064(4) 0.079(5) 0.149(6) -0.025(4) -0.014(4) -0.017(3) O32B 0.071(4) 0.127(6) 0.108(5) -0.023(4) -0.049(4) -0.013(4) O33B 0.051(4) 0.154(7) 0.199(8) -0.135(6) -0.026(4) 0.017(4) C3B 0.037(4) 0.043(4) 0.078(5) -0.033(4) -0.013(4) 0.002(3) O4B 0.036(3) 0.036(3) 0.052(3) -0.022(2) -0.002(2) 0.005(2) C41B 0.040(4) 0.021(3) 0.049(4) -0.013(3) 0.004(4) 0.004(3) C42B 0.035(4) 0.025(4) 0.049(4) -0.015(3) -0.008(3) 0.003(3) C43B 0.052(5) 0.024(4) 0.056(5) -0.016(4) -0.014(4) 0.012(3) C44B 0.041(5) 0.030(4) 0.071(5) -0.026(4) 0.010(4) -0.001(3) C45B 0.036(4) 0.035(4) 0.086(6) -0.031(4) 0.001(4) 0.006(3) C46B 0.032(4) 0.026(4) 0.066(5) -0.021(4) -0.002(4) 0.001(3) S4B 0.0859(18) 0.0511(14) 0.0732(15) -0.0235(13) 0.0300(13) -0.0120(13) O41B 0.204(9) 0.080(5) 0.105(6) 0.005(5) 0.074(6) 0.031(6) O42B 0.121(7) 0.174(8) 0.142(6) -0.093(6) 0.074(5) -0.099(6) O43B 0.135(6) 0.077(4) 0.055(3) -0.032(3) 0.022(3) -0.028(4) C4B 0.038(4) 0.029(4) 0.050(4) -0.008(3) -0.012(3) 0.009(3) P1 0.0431(12) 0.0475(12) 0.0543(12) -0.0177(10) 0.0091(9) -0.0073(9) C111 0.036(4) 0.043(4) 0.074(5) -0.033(4) -0.001(4) -0.007(3) C112 0.048(5) 0.043(4) 0.055(5) -0.010(4) -0.004(4) -0.012(4) C113 0.057(6) 0.058(5) 0.062(5) -0.030(4) -0.005(4) -0.014(4) C114 0.043(5) 0.098(7) 0.093(6) -0.070(6) -0.013(5) -0.004(4) C115 0.033(6) 0.195(12) 0.145(9) -0.125(9) -0.012(6) -0.014(6) C116 0.042(6) 0.161(10) 0.115(8) -0.111(8) 0.010(5) -0.023(5) C121 0.038(4) 0.046(5) 0.068(5) -0.029(4) -0.003(4) -0.005(4) C122 0.053(6) 0.047(5) 0.114(7) -0.018(5) -0.022(5) -0.004(4) C123 0.081(7) 0.048(5) 0.126(8) -0.026(6) -0.040(6) -0.002(5) C124 0.038(5) 0.069(6) 0.100(7) -0.049(6) -0.006(5) 0.006(4) C125 0.045(5) 0.071(6) 0.058(5) -0.038(5) 0.001(4) -0.004(4) C126 0.049(5) 0.058(5) 0.041(4) -0.027(4) 0.007(4) -0.013(4) C131 0.054(5) 0.046(4) 0.028(4) -0.014(4) 0.006(3) -0.001(4) C132 0.070(6) 0.057(5) 0.036(4) -0.021(4) -0.003(4) -0.011(4) C133 0.070(6) 0.045(5) 0.047(5) -0.015(4) -0.008(4) -0.002(4) C134 0.079(6) 0.056(5) 0.057(5) -0.036(4) -0.021(4) 0.012(4) C135 0.058(5) 0.087(7) 0.056(5) -0.051(5) -0.008(4) 0.015(5) C136 0.061(5) 0.064(5) 0.046(4) -0.032(4) -0.002(4) 0.012(4) P2 0.0554(14) 0.0661(14) 0.0669(14) -0.0408(12) -0.0190(11) 0.0173(10) C211 0.054(5) 0.059(5) 0.084(6) -0.044(5) -0.022(5) 0.008(4) C212 0.063(6) 0.076(6) 0.128(8) -0.063(6) -0.032(6) 0.023(5) C213 0.065(7) 0.084(8) 0.131(9) -0.062(7) -0.045(6) 0.010(6) C214 0.067(7) 0.069(7) 0.151(11) -0.070(8) -0.014(7) 0.003(5) C215 0.081(8) 0.092(8) 0.113(8) -0.055(7) -0.008(7) -0.008(7) C216 0.088(8) 0.068(7) 0.087(7) -0.040(6) -0.021(6) 0.001(5) C221 0.100(8) 0.072(7) 0.088(7) -0.049(6) -0.031(6) 0.044(6) C222 0.127(10) 0.128(9) 0.093(8) -0.064(8) -0.062(7) 0.088(7) C223 0.226(17) 0.150(13) 0.100(11) -0.077(10) -0.089(11) 0.119(13) C224 0.28(2) 0.22(2) 0.058(9) -0.075(12) -0.053(10) 0.100(17) C225 0.33(3) 0.196(17) 0.072(10) -0.048(11) -0.037(11) 0.052(16) C226 0.166(12) 0.118(11) 0.086(9) -0.045(8) -0.024(8) 0.018(9) C231 0.052(5) 0.053(5) 0.052(4) -0.027(4) -0.009(4) 0.004(4) C232 0.040(5) 0.056(5) 0.070(5) -0.035(4) -0.010(4) 0.002(4) C233 0.055(5) 0.063(5) 0.086(6) -0.049(5) -0.010(4) 0.006(4) C234 0.074(6) 0.056(5) 0.072(5) -0.036(5) -0.032(5) 0.004(5) C235 0.056(6) 0.069(6) 0.088(6) -0.042(5) -0.041(5) 0.016(4) C236 0.056(6) 0.086(7) 0.087(6) -0.041(6) -0.027(5) 0.015(5) C241 0.055(5) 0.067(5) 0.067(5) -0.039(5) -0.023(4) 0.014(4) C242 0.077(6) 0.063(6) 0.076(6) -0.038(5) -0.035(5) 0.023(5) C243 0.061(6) 0.065(6) 0.089(6) -0.029(5) -0.032(5) 0.005(5) C244 0.050(5) 0.059(5) 0.089(6) -0.039(5) -0.026(5) 0.012(4) C245 0.054(5) 0.053(5) 0.075(6) -0.036(5) -0.008(4) 0.000(4) C246 0.043(5) 0.056(5) 0.074(5) -0.034(5) -0.006(4) 0.004(4) P3 0.0482(14) 0.0517(14) 0.112(2) -0.0195(14) -0.0002(13) -0.0136(11) C311 0.040(5) 0.050(5) 0.081(6) -0.025(4) -0.003(4) -0.008(4) C312 0.047(6) 0.072(7) 0.112(7) -0.044(6) -0.013(5) -0.015(5) C313 0.066(6) 0.063(6) 0.081(6) -0.041(5) -0.030(5) 0.009(5) C314 0.058(5) 0.057(5) 0.050(4) -0.029(4) -0.023(4) 0.010(4) C315 0.049(5) 0.054(5) 0.041(4) -0.021(4) -0.007(3) 0.001(4) C316 0.038(5) 0.056(5) 0.058(5) -0.026(4) -0.007(4) 0.002(4) C331 0.077(6) 0.030(4) 0.078(6) -0.012(4) -0.024(5) -0.012(4) C332 0.125(9) 0.043(5) 0.084(7) -0.034(5) -0.037(6) 0.010(5) C333 0.185(13) 0.042(6) 0.095(8) -0.046(6) 0.006(9) -0.023(7) C334 0.116(9) 0.036(5) 0.083(7) -0.034(5) 0.004(6) -0.012(5) C335 0.065(6) 0.041(5) 0.094(7) -0.018(5) -0.015(5) -0.014(4) C336 0.060(6) 0.050(5) 0.077(6) -0.034(5) 0.017(5) -0.023(4) C341 0.059(6) 0.047(5) 0.082(7) -0.003(5) 0.031(5) -0.004(4) C342 0.078(7) 0.055(6) 0.053(6) -0.003(5) 0.010(5) 0.010(5) C343 0.104(8) 0.051(6) 0.071(7) -0.011(5) 0.008(6) 0.028(5) C344 0.167(13) 0.073(8) 0.058(7) -0.008(7) 0.021(8) 0.031(8) C345 0.205(17) 0.083(10) 0.079(10) 0.010(8) 0.048(10) -0.011(10) C346 0.107(9) 0.086(8) 0.127(11) -0.023(8) 0.053(8) -0.007(7) P4 0.077(3) 0.062(3) 0.051(2) -0.030(2) -0.026(2) 0.009(2) O01W 0.156(6) 0.060(4) 0.040(3) -0.019(3) -0.012(3) 0.064(4) O02W 0.056(4) 0.047(3) 0.114(5) -0.026(3) -0.004(3) 0.005(3) _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 O1A C11A 1.373(8) . ? O1A H1AC 0.8500 . ? O1A H1AD 0.8499 . ? C11A C12A 1.401(10) . ? C11A C16A 1.407(9) . ? C12A C13A 1.368(10) . ? C12A C1A 1.523(10) . ? C13A C14A 1.404(10) . ? C13A H13A 0.9500 . ? C14A C15A 1.386(11) . ? C14A S1A 1.782(7) . ? C15A C16A 1.394(10) . ? C15A H15A 0.9500 . ? C16A C4A 1.538(10) . ? S1A O11A 1.375(8) . ? S1A O15A 1.393(6) . ? S1A O14A 1.458(6) . ? S1A O12A 1.469(9) . ? S1A O13A 1.491(9) . ? S1A O16A 1.504(6) . ? C1A C26A 1.526(9) . ? C1A H1AA 0.9900 . ? C1A H1AB 0.9900 . ? O2A C21A 1.369(7) . ? O2A H2AC 0.8500 . ? O2A H2AD 0.8500 . ? C21A C26A 1.413(9) . ? C21A C22A 1.425(9) . ? C22A C23A 1.360(8) . ? C22A C2A 1.515(9) . ? C23A C24A 1.401(8) . ? C23A H23A 0.9500 . ? C24A C25A 1.404(9) . ? C24A S2A 1.765(7) . ? C25A C26A 1.392(9) . ? C25A H25A 0.9500 . ? S2A O21A 1.411(5) . ? S2A O22A 1.440(4) . ? S2A O23A 1.494(5) . ? C2A C36A 1.533(9) . ? C2A H2AA 0.9900 . ? C2A H2AB 0.9900 . ? O3A C31A 1.365(8) . ? O3A H3AC 0.8500 . ? O3A H3AD 0.8501 . ? C31A C36A 1.396(9) . ? C31A C32A 1.410(9) . ? C32A C33A 1.396(9) . ? C32A C3A 1.534(9) . ? C33A C34A 1.385(9) . ? C33A H33A 0.9500 . ? C34A C35A 1.374(8) . ? C34A S3A 1.774(6) . ? C35A C36A 1.361(9) . ? C35A H35A 0.9500 . ? S3A O33A 1.414(6) . ? S3A O35A 1.423(6) . ? S3A O31A 1.424(6) . ? S3A O34A 1.475(6) . ? S3A O32A 1.495(6) . ? S3A O36A 1.528(6) . ? C3A C46A 1.520(9) . ? C3A H3AA 0.9900 . ? C3A H3AB 0.9900 . ? O4A C41A 1.344(7) . ? O4A H4AC 0.8500 . ? O4A H4AD 0.8500 . ? C41A C42A 1.390(9) . ? C41A C46A 1.395(9) . ? C42A C43A 1.401(9) . ? C42A C4A 1.526(9) . ? C43A C44A 1.367(9) . ? C43A H43A 0.9500 . ? C44A C45A 1.404(9) . ? C44A S4A 1.769(7) . ? C45A C46A 1.360(8) . ? C45A H45A 0.9500 . ? S4A O42A 1.426(6) . ? S4A O41A 1.439(6) . ? S4A O43A 1.466(5) . ? C4A H4AA 0.9900 . ? C4A H4AB 0.9900 . ? O1B C11B 1.341(7) . ? O1B H1BC 0.8500 . ? O1B H1BD 0.8499 . ? C11B C16B 1.410(8) . ? C11B C12B 1.416(8) . ? C12B C13B 1.371(8) . ? C12B C1B 1.518(8) . ? C13B C14B 1.378(8) . ? C13B H13B 0.9500 . ? C14B C15B 1.402(8) . ? C14B S1B 1.775(6) . ? C15B C16B 1.369(8) . ? C15B H15B 0.9500 . ? C16B C4B 1.529(9) . ? S1B O13B 1.425(5) . ? S1B O12B 1.458(5) . ? S1B O11B 1.462(5) . ? C1B C26B 1.523(9) . ? C1B H1BA 0.9900 . ? C1B H1BB 0.9900 . ? O2B C21B 1.387(8) . ? O2B H2BC 0.8500 . ? O2B H2BD 0.8500 . ? C21B C26B 1.395(8) . ? C21B C22B 1.403(9) . ? C22B C23B 1.372(9) . ? C22B C2B 1.511(9) . ? C23B C24B 1.382(9) . ? C23B H23B 0.9500 . ? C24B C25B 1.378(9) . ? C24B S2B 1.787(7) . ? C25B C26B 1.393(9) . ? C25B H25B 0.9500 . ? S2B O21B 1.392(7) . ? S2B O22B 1.433(5) . ? S2B O23B 1.451(7) . ? C2B C36B 1.512(10) . ? C2B H2BA 0.9900 . ? C2B H2BB 0.9900 . ? O3B C31B 1.367(8) . ? O3B H3BC 0.8500 . ? O3B H3BD 0.8501 . ? C31B C36B 1.390(10) . ? C31B C32B 1.405(10) . ? C32B C33B 1.393(10) . ? C32B C3B 1.507(10) . ? C33B C34B 1.365(10) . ? C33B H33B 0.9500 . ? C34B C35B 1.396(10) . ? C34B S3B 1.786(8) . ? C35B C36B 1.364(10) . ? C35B H35B 0.9500 . ? S3B O32B 1.433(6) . ? S3B O33B 1.434(7) . ? S3B O31B 1.448(6) . ? C3B C46B 1.487(9) . ? C3B H3BA 0.9900 . ? C3B H3BB 0.9900 . ? O4B C41B 1.338(7) . ? O4B H4BC 0.8500 . ? O4B H4BD 0.8500 . ? C41B C42B 1.395(9) . ? C41B C46B 1.429(9) . ? C42B C43B 1.378(9) . ? C42B C4B 1.527(8) . ? C43B C44B 1.373(9) . ? C43B H43B 0.9500 . ? C44B C45B 1.380(10) . ? C44B S4B 1.772(7) . ? C45B C46B 1.377(10) . ? C45B H45B 0.9500 . ? S4B O41B 1.412(8) . ? S4B O42B 1.426(8) . ? S4B O43B 1.434(6) . ? C4B H4BA 0.9900 . ? C4B H4BB 0.9900 . ? P1 C11" 1.771(10) . ? P1 C111 1.776(7) . ? P1 C131 1.798(7) . ? P1 C121 1.809(7) . ? P1 C141 1.829(10) . ? C111 C116 1.391(10) . ? C111 C112 1.403(10) . ? C112 C113 1.375(9) . ? C112 H112 0.9500 . ? C113 C114 1.364(10) . ? C113 H113 0.9500 . ? C114 C115 1.389(12) . ? C114 H114 0.9500 . ? C115 C116 1.383(12) . ? C115 H115 0.9500 . ? C116 H116 0.9500 . ? C121 C126 1.389(9) . ? C121 C122 1.400(10) . ? C122 C123 1.393(11) . ? C122 H122 0.9500 . ? C123 C124 1.415(12) . ? C123 H123 0.9500 . ? C124 C125 1.386(10) . ? C124 H124 0.9500 . ? C125 C126 1.366(10) . ? C125 H125 0.9500 . ? C126 H126 0.9500 . ? C131 C132 1.372(9) . ? C131 C136 1.400(9) . ? C132 C133 1.401(10) . ? C132 H132 0.9500 . ? C133 C134 1.330(9) . ? C133 H133 0.9500 . ? C134 C135 1.378(10) . ? C134 H134 0.9500 . ? C135 C136 1.373(10) . ? C135 H135 0.9500 . ? C136 H136 0.9500 . ? C141 C142 1.373(8) . ? C141 C146 1.373(8) . ? C142 C143 1.373(8) . ? C142 H142 0.9500 . ? C143 C144 1.373(8) . ? C143 H143 0.9500 . ? C144 C145 1.373(8) . ? C144 H144 0.9500 . ? C145 C146 1.373(8) . ? C145 H145 0.9500 . ? C146 H146 0.9500 . ? C11" C16" 1.401(8) . ? C11" C12" 1.401(8) . ? C12" C13" 1.401(8) . ? C12" H12" 0.9500 . ? C13" C14" 1.401(8) . ? C13" H13" 0.9500 . ? C14" C15" 1.401(8) . ? C14" H14" 0.9500 . ? C15" C16" 1.401(8) . ? C15" H15" 0.9500 . ? C16" H16" 0.9500 . ? P2 C221 1.756(10) . ? P2 C231 1.783(7) . ? P2 C241 1.815(8) . ? P2 C211 1.818(8) . ? C211 C216 1.376(11) . ? C211 C212 1.394(11) . ? C212 C213 1.392(12) . ? C212 H212 0.9500 . ? C213 C214 1.355(13) . ? C213 H213 0.9500 . ? C214 C215 1.348(13) . ? C214 H214 0.9500 . ? C215 C216 1.396(12) . ? C215 H215 0.9500 . ? C216 H216 0.9500 . ? C221 C226 1.349(14) . ? C221 C222 1.419(13) . ? C222 C223 1.376(16) . ? C222 H222 0.9500 . ? C223 C224 1.39(2) . ? C223 H223 0.9500 . ? C224 C225 1.36(2) . ? C224 H224 0.9500 . ? C225 C226 1.413(16) . ? C225 H225 0.9500 . ? C226 H226 0.9500 . ? C231 C232 1.398(10) . ? C231 C236 1.414(10) . ? C232 C233 1.369(10) . ? C232 H232 0.9500 . ? C233 C234 1.384(10) . ? C233 H233 0.9500 . ? C234 C235 1.337(11) . ? C234 H234 0.9500 . ? C235 C236 1.377(11) . ? C235 H235 0.9500 . ? C236 H236 0.9500 . ? C241 C246 1.363(10) . ? C241 C242 1.388(10) . ? C242 C243 1.401(11) . ? C242 H242 0.9500 . ? C243 C244 1.393(11) . ? C243 H243 0.9500 . ? C244 C245 1.350(10) . ? C244 H244 0.9500 . ? C245 C246 1.398(10) . ? C245 H245 0.9500 . ? C246 H246 0.9500 . ? P3 C31" 1.77(2) . ? P3 C311 1.784(8) . ? P3 C341 1.790(10) . ? P3 C331 1.790(9) . ? P3 C321 1.806(9) . ? C311 C316 1.390(9) . ? C311 C312 1.400(11) . ? C312 C313 1.381(11) . ? C312 H312 0.9500 . ? C313 C314 1.351(10) . ? C313 H313 0.9500 . ? C314 C315 1.399(10) . ? C314 H314 0.9500 . ? C315 C316 1.366(9) . ? C315 H315 0.9500 . ? C316 H316 0.9500 . ? C321 C322 1.388(6) . ? C321 C326 1.388(6) . ? C322 C323 1.388(6) . ? C322 H322 0.9500 . ? C323 C324 1.387(6) . ? C323 H323 0.9500 . ? C324 C325 1.387(6) . ? C324 H324 0.9500 . ? C325 C326 1.388(6) . ? C325 H325 0.9500 . ? C326 H326 0.9500 . ? C31" C32" 1.37(2) . ? C31" C36" 1.37(2) . ? C32" C33" 1.36(2) . ? C32" H32" 0.9500 . ? C33" C34" 1.37(2) . ? C33" H33" 0.9500 . ? C34" C35" 1.37(2) . ? C34" H34" 0.9500 . ? C35" C36" 1.37(2) . ? C35" H35" 0.9500 . ? C36" H36" 0.9500 . ? C331 C332 1.364(12) . ? C331 C336 1.376(11) . ? C332 C333 1.396(14) . ? C332 H332 0.9500 . ? C333 C334 1.338(14) . ? C333 H333 0.9500 . ? C334 C335 1.314(12) . ? C334 H334 0.9500 . ? C335 C336 1.421(11) . ? C335 H335 0.9500 . ? C336 H336 0.9500 . ? C341 C346 1.377(13) . ? C341 C342 1.378(12) . ? C342 C343 1.389(12) . ? C342 H342 0.9500 . ? C343 C344 1.379(14) . ? C343 H343 0.9500 . ? C344 C345 1.327(18) . ? C344 H344 0.9500 . ? C345 C346 1.480(19) . ? C345 H345 0.9500 . ? C346 H346 0.9500 . ? P4 C441 1.793(15) . ? P4 C421 1.798(9) . ? P4 C431 1.863(15) . ? P4 C411 1.919(13) . ? C411 C412 1.295(8) . ? C411 C416 1.296(8) . ? C412 C413 1.295(8) . ? C412 H412 0.9500 . ? C413 C414 1.295(8) . ? C413 H413 0.9500 . ? C414 C415 1.295(8) . ? C414 H414 0.9500 . ? C415 C416 1.295(8) . ? C415 H415 0.9500 . ? C416 H416 0.9500 . ? C421 C422 1.378(6) . ? C421 C426 1.378(6) . ? C422 C423 1.378(6) . ? C422 H422 0.9500 . ? C423 C424 1.379(6) . ? C423 H423 0.9500 . ? C424 C425 1.378(6) . ? C424 H424 0.9500 . ? C425 C426 1.378(6) . ? C425 H425 0.9500 . ? C426 H426 0.9500 . ? C431 C432 1.309(9) . ? C431 C436 1.310(9) . ? C432 C433 1.310(9) . ? C432 H432 0.9500 . ? C433 C434 1.310(9) . ? C433 H433 0.9500 . ? C434 C435 1.310(9) . ? C434 H434 0.9500 . ? C435 C436 1.310(9) . ? C435 H435 0.9500 . ? C436 H436 0.9500 . ? C441 C442 1.379(9) . ? C441 C446 1.380(9) . ? C442 C443 1.381(9) . ? C442 H442 0.9500 . ? C443 C444 1.380(9) . ? C443 H443 0.9500 . ? C444 C445 1.380(9) . ? C444 H444 0.9500 . ? C445 C446 1.379(9) . ? C445 H445 0.9500 . ? C446 H446 0.9500 . ? Co1 N13 1.978(7) . ? Co1 N23 1.981(7) . ? Co1 N33 1.986(7) . ? Co1 N26 1.989(7) . ? Co1 N16 2.000(7) . ? Co1 N36 2.001(7) . ? C11 O11 1.393(12) . ? C11 C22 1.498(9) . ? C11 C12 1.498(9) . ? C11 C32 1.500(9) . ? C12 N13 1.483(10) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? N13 C14 1.487(9) . ? N13 H13C 0.9300 . ? C14 C15 1.546(11) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 N16 1.496(9) . ? C15 H15C 0.9900 . ? C15 H15D 0.9900 . ? N16 C17 1.511(10) . ? N16 H16A 0.9300 . ? C17 C18 1.532(9) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C22 N23 1.469(10) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? N23 C24 1.481(9) . ? N23 H23C 0.9300 . ? C24 C25 1.539(11) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 N26 1.496(9) . ? C25 H25C 0.9900 . ? C25 H25D 0.9900 . ? N26 C27 1.517(10) . ? N26 H26A 0.9300 . ? C27 C18 1.524(9) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C32 N33 1.468(10) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? N33 C34 1.482(9) . ? N33 H33C 0.9300 . ? C34 C35 1.555(11) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 N36 1.489(9) . ? C35 H35C 0.9900 . ? C35 H35D 0.9900 . ? N36 C37 1.504(10) . ? N36 H36A 0.9300 . ? C37 C18 1.523(9) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C18 N19 1.469(5) . ? N19 O12 1.227(5) . ? N19 O13 1.230(5) . ? O11 H11 0.8500 . ? Co1' N26' 1.951(6) . ? Co1' N36' 1.979(6) . ? Co1' N33' 1.987(6) . ? Co1' N16' 1.988(6) . ? Co1' N23' 1.995(6) . ? Co1' N13' 2.009(6) . ? C11' O11' 1.394(11) . ? C11' C32' 1.507(9) . ? C11' C12' 1.511(9) . ? C11' C22' 1.513(9) . ? C12' N13' 1.477(9) . ? C12' H12C 0.9900 . ? C12' H12D 0.9900 . ? N13' C14' 1.499(9) . ? N13' H13D 0.9300 . ? C14' C15' 1.553(11) . ? C14' H14C 0.9900 . ? C14' H14D 0.9900 . ? C15' N16' 1.479(9) . ? C15' H15E 0.9900 . ? C15' H15F 0.9900 . ? N16' C17' 1.501(9) . ? N16' H16B 0.9300 . ? C17' C18' 1.524(8) . ? C17' H17C 0.9900 . ? C17' H17D 0.9900 . ? C22' N23' 1.471(9) . ? C22' H22C 0.9900 . ? C22' H22D 0.9900 . ? N23' C24' 1.478(9) . ? N23' H23D 0.9300 . ? C24' C25' 1.549(11) . ? C24' H24C 0.9900 . ? C24' H24D 0.9900 . ? C25' N26' 1.489(9) . ? C25' H25E 0.9900 . ? C25' H25F 0.9900 . ? N26' C27' 1.497(9) . ? N26' H26B 0.9300 . ? C27' C18' 1.523(8) . ? C27' H27C 0.9900 . ? C27' H27D 0.9900 . ? C32' N33' 1.468(9) . ? C32' H32C 0.9900 . ? C32' H32D 0.9900 . ? N33' C34' 1.493(9) . ? N33' H33D 0.9300 . ? C34' C35' 1.551(11) . ? C34' H34C 0.9900 . ? C34' H34D 0.9900 . ? C35' N36' 1.485(9) . ? C35' H35E 0.9900 . ? C35' H35F 0.9900 . ? N36' C37' 1.502(9) . ? N36' H36B 0.9300 . ? C37' C18' 1.530(9) . ? C37' H37C 0.9900 . ? C37' H37D 0.9900 . ? C18' N19' 1.471(5) . ? N19' O12' 1.227(5) . ? N19' O13' 1.230(5) . ? O11' H11' 0.8500 . ? Co2 N43 1.949(7) . ? Co2 N63 1.956(7) . ? Co2 N53 1.972(8) . ? Co2 N46 1.991(8) . ? Co2 N66 1.995(7) . ? Co2 N56 2.007(7) . ? C41 O21 1.446(12) . ? C41 C52 1.467(10) . ? C41 C62 1.470(10) . ? C41 C42 1.479(10) . ? C42 N43 1.472(10) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? N43 C44 1.573(10) . ? N43 H43C 0.9300 . ? C44 C45 1.468(11) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 N46 1.508(10) . ? C45 H45C 0.9900 . ? C45 H45D 0.9900 . ? N46 C47 1.628(11) . ? N46 H46A 0.9300 . ? C47 C48 1.535(9) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C52 N53 1.458(10) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? N53 C54 1.568(10) . ? N53 H53A 0.9300 . ? C54 C55 1.474(12) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 N56 1.515(10) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? N56 C57 1.608(10) . ? N56 H56A 0.9300 . ? C57 C48 1.535(9) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C62 N63 1.475(10) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? N63 C64 1.556(10) . ? N63 H63A 0.9300 . ? C64 C65 1.469(11) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 N66 1.521(10) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? N66 C67 1.607(10) . ? N66 H66A 0.9300 . ? C67 C48 1.536(10) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C48 N49 1.476(5) . ? N49 O22 1.225(5) . ? N49 O23 1.226(5) . ? O21 H21 0.8500 . ? O21 H11Y 1.2328 . ? Co2' N56' 1.953(7) . ? Co2' N46' 1.971(7) . ? Co2' N66' 1.971(8) . ? Co2' N43' 1.983(7) . ? Co2' N53' 1.984(7) . ? Co2' N63' 2.002(7) . ? C41' O21' 1.451(12) . ? C41' C62' 1.477(10) . ? C41' C52' 1.480(10) . ? C41' C42' 1.490(10) . ? C42' N43' 1.469(10) . ? C42' H42C 0.9900 . ? C42' H42D 0.9900 . ? N43' C44' 1.560(10) . ? N43' H43D 0.9300 . ? C44' C45' 1.475(11) . ? C44' H44C 0.9900 . ? C44' H44D 0.9900 . ? C45' N46' 1.523(10) . ? C45' H45E 0.9900 . ? C45' H45F 0.9900 . ? N46' C47' 1.617(11) . ? N46' H46B 0.9300 . ? C47' C48' 1.529(11) . ? C47' H47C 0.9900 . ? C47' H47D 0.9900 . ? C52' N53' 1.475(10) . ? C52' H52C 0.9900 . ? C52' H52D 0.9900 . ? N53' C54' 1.590(10) . ? N53' H53B 0.9300 . ? C54' C55' 1.471(11) . ? C54' H54C 0.9900 . ? C54' H54D 0.9900 . ? C55' N56' 1.507(10) . ? C55' H55C 0.9900 . ? C55' H55D 0.9900 . ? N56' C57' 1.600(11) . ? N56' H56B 0.9300 . ? C57' C48' 1.527(11) . ? C57' H57C 0.9900 . ? C57' H57D 0.9900 . ? C62' N63' 1.478(10) . ? C62' H62C 0.9900 . ? C62' H62D 0.9900 . ? N63' C64' 1.573(10) . ? N63' H63B 0.9300 . ? C64' C65' 1.469(12) . ? C64' H64C 0.9900 . ? C64' H64D 0.9900 . ? C65' N66' 1.487(10) . ? C65' H65C 0.9900 . ? C65' H65D 0.9900 . ? N66' C67' 1.620(11) . ? N66' H66B 0.9300 . ? C67' C48' 1.535(11) . ? C67' H67C 0.9900 . ? C67' H67D 0.9900 . ? C48' N49' 1.477(5) . ? N49' O23' 1.221(5) . ? N49' O22' 1.224(5) . ? O21' H21' 0.8500 . ? O01W H01X 0.8501 . ? O01W H01Y 0.8500 . ? O02W H02X 0.8499 . ? O02W H02Y 0.8500 . ? O03W H03X 0.8500 . ? O03W H03Y 0.8500 . ? O04W H04X 0.8501 . ? O04W H04Y 0.8492 . ? O05W H05X 0.8499 . ? O05W H05Y 0.8499 . ? O06W H06X 0.8498 . ? O06W H06Y 0.8499 . ? O07W H07X 0.8500 . ? O07W H07Y 0.8499 . ? O08W H08X 0.8501 . ? O08W H08Y 0.8499 . ? O09W H09X 0.8498 . ? O09W H09Y 0.8499 . ? O10W H10X 0.8500 . ? O10W H10Y 0.8504 . ? O11W H10X 1.4721 . ? O11W H11X 0.8488 . ? O11W H11Y 0.8504 . ? O12W H12X 0.8503 . ? O12W H12Y 0.8499 . ? O13W H13X 0.8501 . ? O13W H13Y 0.8497 . ? O14W H08Y 1.3333 . ? 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 C11A O1A H1AC 109.5 . . ? C11A O1A H1AD 109.2 . . ? H1AC O1A H1AD 109.4 . . ? O1A C11A C12A 116.8(6) . . ? O1A C11A C16A 121.6(7) . . ? C12A C11A C16A 121.6(7) . . ? C13A C12A C11A 119.0(7) . . ? C13A C12A C1A 121.1(7) . . ? C11A C12A C1A 119.8(7) . . ? C12A C13A C14A 121.1(7) . . ? C12A C13A H13A 119.5 . . ? C14A C13A H13A 119.5 . . ? C15A C14A C13A 119.2(7) . . ? C15A C14A S1A 120.6(6) . . ? C13A C14A S1A 120.1(6) . . ? C14A C15A C16A 121.6(7) . . ? C14A C15A H15A 119.2 . . ? C16A C15A H15A 119.2 . . ? C15A C16A C11A 117.6(7) . . ? C15A C16A C4A 121.3(7) . . ? C11A C16A C4A 121.0(7) . . ? O15A S1A O14A 115.0(5) . . ? O11A S1A O12A 116.0(7) . . ? O11A S1A O13A 114.5(7) . . ? O12A S1A O13A 106.9(6) . . ? O15A S1A O16A 111.7(4) . . ? O14A S1A O16A 106.3(4) . . ? O11A S1A C14A 114.6(9) . . ? O15A S1A C14A 110.5(5) . . ? O14A S1A C14A 107.9(5) . . ? O12A S1A C14A 101.9(8) . . ? O13A S1A C14A 101.3(8) . . ? O16A S1A C14A 104.8(4) . . ? C12A C1A C26A 110.0(5) . . ? C12A C1A H1AA 109.7 . . ? C26A C1A H1AA 109.7 . . ? C12A C1A H1AB 109.7 . . ? C26A C1A H1AB 109.7 . . ? H1AA C1A H1AB 108.2 . . ? C21A O2A H2AC 109.5 . . ? C21A O2A H2AD 108.8 . . ? H2AC O2A H2AD 109.5 . . ? O2A C21A C26A 119.8(6) . . ? O2A C21A C22A 119.9(6) . . ? C26A C21A C22A 120.3(6) . . ? C23A C22A C21A 119.6(6) . . ? C23A C22A C2A 119.6(6) . . ? C21A C22A C2A 120.6(6) . . ? C22A C23A C24A 121.3(6) . . ? C22A C23A H23A 119.4 . . ? C24A C23A H23A 119.4 . . ? C23A C24A C25A 119.2(6) . . ? C23A C24A S2A 120.8(5) . . ? C25A C24A S2A 119.9(5) . . ? C26A C25A C24A 121.2(6) . . ? C26A C25A H25A 119.4 . . ? C24A C25A H25A 119.4 . . ? C25A C26A C21A 118.4(6) . . ? C25A C26A C1A 119.6(6) . . ? C21A C26A C1A 122.0(7) . . ? O21A S2A O22A 114.7(3) . . ? O21A S2A O23A 114.0(3) . . ? O22A S2A O23A 108.3(3) . . ? O21A S2A C24A 107.3(3) . . ? O22A S2A C24A 105.7(3) . . ? O23A S2A C24A 106.1(3) . . ? C22A C2A C36A 109.7(5) . . ? C22A C2A H2AA 109.7 . . ? C36A C2A H2AA 109.7 . . ? C22A C2A H2AB 109.7 . . ? C36A C2A H2AB 109.7 . . ? H2AA C2A H2AB 108.2 . . ? C31A O3A H3AC 109.5 . . ? C31A O3A H3AD 109.0 . . ? H3AC O3A H3AD 109.6 . . ? O3A C31A C36A 119.1(6) . . ? O3A C31A C32A 121.2(6) . . ? C36A C31A C32A 119.7(6) . . ? C33A C32A C31A 119.4(6) . . ? C33A C32A C3A 120.1(6) . . ? C31A C32A C3A 120.5(6) . . ? C34A C33A C32A 119.3(6) . . ? C34A C33A H33A 120.3 . . ? C32A C33A H33A 120.3 . . ? C35A C34A C33A 120.5(6) . . ? C35A C34A S3A 119.2(5) . . ? C33A C34A S3A 120.3(5) . . ? C36A C35A C34A 121.4(6) . . ? C36A C35A H35A 119.3 . . ? C34A C35A H35A 119.3 . . ? C35A C36A C31A 119.7(6) . . ? C35A C36A C2A 121.4(6) . . ? C31A C36A C2A 118.6(6) . . ? O33A S3A O31A 117.4(4) . . ? O35A S3A O34A 113.4(4) . . ? O33A S3A O32A 112.4(4) . . ? O31A S3A O32A 111.9(4) . . ? O35A S3A O36A 109.6(4) . . ? O34A S3A O36A 104.9(4) . . ? O35A S3A C34A 113.0(4) . . ? O34A S3A C34A 109.1(4) . . ? O32A S3A C34A 101.0(4) . . ? O36A S3A C34A 106.3(4) . . ? C46A C3A C32A 112.5(5) . . ? C46A C3A H3AA 109.1 . . ? C32A C3A H3AA 109.1 . . ? C46A C3A H3AB 109.1 . . ? C32A C3A H3AB 109.1 . . ? H3AA C3A H3AB 107.8 . . ? C41A O4A H4AC 109.5 . . ? C41A O4A H4AD 109.5 . . ? H4AC O4A H4AD 109.5 . . ? O4A C41A C42A 120.2(6) . . ? O4A C41A C46A 119.5(6) . . ? C42A C41A C46A 120.3(6) . . ? C41A C42A C43A 120.1(6) . . ? C41A C42A C4A 120.7(6) . . ? C43A C42A C4A 119.2(6) . . ? C44A C43A C42A 119.4(6) . . ? C44A C43A H43A 120.3 . . ? C42A C43A H43A 120.3 . . ? C43A C44A C45A 119.7(6) . . ? C43A C44A S4A 121.1(5) . . ? C45A C44A S4A 119.2(5) . . ? C46A C45A C44A 121.7(6) . . ? C46A C45A H45A 119.2 . . ? C44A C45A H45A 119.2 . . ? C45A C46A C41A 118.8(6) . . ? C45A C46A C3A 120.3(6) . . ? C41A C46A C3A 121.0(6) . . ? O42A S4A O41A 113.1(4) . . ? O42A S4A O43A 112.7(4) . . ? O41A S4A O43A 110.8(4) . . ? O42A S4A C44A 108.3(3) . . ? O41A S4A C44A 106.4(4) . . ? O43A S4A C44A 105.0(3) . . ? C42A C4A C16A 114.8(5) . . ? C42A C4A H4AA 108.6 . . ? C16A C4A H4AA 108.6 . . ? C42A C4A H4AB 108.6 . . ? C16A C4A H4AB 108.6 . . ? H4AA C4A H4AB 107.6 . . ? C11B O1B H1BC 109.5 . . ? C11B O1B H1BD 109.4 . . ? H1BC O1B H1BD 109.5 . . ? O1B C11B C16B 122.0(6) . . ? O1B C11B C12B 118.6(5) . . ? C16B C11B C12B 119.4(6) . . ? C13B C12B C11B 119.2(5) . . ? C13B C12B C1B 121.9(6) . . ? C11B C12B C1B 118.6(6) . . ? C12B C13B C14B 121.3(6) . . ? C12B C13B H13B 119.3 . . ? C14B C13B H13B 119.3 . . ? C13B C14B C15B 119.8(6) . . ? C13B C14B S1B 119.7(5) . . ? C15B C14B S1B 120.4(5) . . ? C16B C15B C14B 120.3(6) . . ? C16B C15B H15B 119.9 . . ? C14B C15B H15B 119.9 . . ? C15B C16B C11B 119.9(6) . . ? C15B C16B C4B 119.5(6) . . ? C11B C16B C4B 120.5(6) . . ? O13B S1B O12B 114.0(3) . . ? O13B S1B O11B 112.7(3) . . ? O12B S1B O11B 109.1(3) . . ? O13B S1B C14B 107.4(3) . . ? O12B S1B C14B 107.6(3) . . ? O11B S1B C14B 105.5(3) . . ? C12B C1B C26B 110.3(5) . . ? C12B C1B H1BA 109.6 . . ? C26B C1B H1BA 109.6 . . ? C12B C1B H1BB 109.6 . . ? C26B C1B H1BB 109.6 . . ? H1BA C1B H1BB 108.1 . . ? C21B O2B H2BC 109.5 . . ? C21B O2B H2BD 109.2 . . ? H2BC O2B H2BD 109.4 . . ? O2B C21B C26B 118.0(6) . . ? O2B C21B C22B 119.5(6) . . ? C26B C21B C22B 122.5(6) . . ? C23B C22B C21B 117.8(6) . . ? C23B C22B C2B 119.1(6) . . ? C21B C22B C2B 123.0(7) . . ? C22B C23B C24B 120.8(6) . . ? C22B C23B H23B 119.6 . . ? C24B C23B H23B 119.6 . . ? C25B C24B C23B 120.9(6) . . ? C25B C24B S2B 119.0(5) . . ? C23B C24B S2B 120.1(5) . . ? C24B C25B C26B 120.4(6) . . ? C24B C25B H25B 119.8 . . ? C26B C25B H25B 119.8 . . ? C25B C26B C21B 117.5(6) . . ? C25B C26B C1B 119.3(6) . . ? C21B C26B C1B 123.1(6) . . ? O21B S2B O22B 114.7(5) . . ? O21B S2B O23B 113.1(5) . . ? O22B S2B O23B 107.4(4) . . ? O21B S2B C24B 108.4(4) . . ? O22B S2B C24B 107.5(3) . . ? O23B S2B C24B 105.2(3) . . ? C22B C2B C36B 111.0(6) . . ? C22B C2B H2BA 109.4 . . ? C36B C2B H2BA 109.4 . . ? C22B C2B H2BB 109.4 . . ? C36B C2B H2BB 109.4 . . ? H2BA C2B H2BB 108.0 . . ? C31B O3B H3BC 109.5 . . ? C31B O3B H3BD 109.3 . . ? H3BC O3B H3BD 109.5 . . ? O3B C31B C36B 118.6(7) . . ? O3B C31B C32B 120.4(7) . . ? C36B C31B C32B 120.9(7) . . ? C33B C32B C31B 117.5(7) . . ? C33B C32B C3B 120.0(7) . . ? C31B C32B C3B 122.5(7) . . ? C34B C33B C32B 122.1(7) . . ? C34B C33B H33B 118.9 . . ? C32B C33B H33B 118.9 . . ? C33B C34B C35B 119.0(7) . . ? C33B C34B S3B 122.1(6) . . ? C35B C34B S3B 118.9(6) . . ? C36B C35B C34B 121.2(7) . . ? C36B C35B H35B 119.4 . . ? C34B C35B H35B 119.4 . . ? C35B C36B C31B 119.4(7) . . ? C35B C36B C2B 122.2(7) . . ? C31B C36B C2B 118.3(7) . . ? O32B S3B O33B 110.4(5) . . ? O32B S3B O31B 112.9(4) . . ? O33B S3B O31B 112.2(5) . . ? O32B S3B C34B 107.5(4) . . ? O33B S3B C34B 106.3(3) . . ? O31B S3B C34B 107.1(4) . . ? C46B C3B C32B 116.6(6) . . ? C46B C3B H3BA 108.1 . . ? C32B C3B H3BA 108.1 . . ? C46B C3B H3BB 108.1 . . ? C32B C3B H3BB 108.1 . . ? H3BA C3B H3BB 107.3 . . ? C41B O4B H4BC 109.5 . . ? C41B O4B H4BD 109.3 . . ? H4BC O4B H4BD 109.6 . . ? O4B C41B C42B 119.8(6) . . ? O4B C41B C46B 120.3(6) . . ? C42B C41B C46B 119.9(6) . . ? C43B C42B C41B 119.1(6) . . ? C43B C42B C4B 119.8(6) . . ? C41B C42B C4B 121.2(6) . . ? C44B C43B C42B 121.3(6) . . ? C44B C43B H43B 119.4 . . ? C42B C43B H43B 119.4 . . ? C43B C44B C45B 120.2(7) . . ? C43B C44B S4B 118.4(6) . . ? C45B C44B S4B 121.3(6) . . ? C46B C45B C44B 120.9(7) . . ? C46B C45B H45B 119.5 . . ? C44B C45B H45B 119.5 . . ? C45B C46B C41B 118.6(6) . . ? C45B C46B C3B 121.1(6) . . ? C41B C46B C3B 120.3(6) . . ? O41B S4B O42B 109.4(6) . . ? O41B S4B O43B 112.4(5) . . ? O42B S4B O43B 113.9(5) . . ? O41B S4B C44B 105.6(4) . . ? O42B S4B C44B 109.3(4) . . ? O43B S4B C44B 105.8(3) . . ? C42B C4B C16B 111.7(5) . . ? C42B C4B H4BA 109.3 . . ? C16B C4B H4BA 109.3 . . ? C42B C4B H4BB 109.3 . . ? C16B C4B H4BB 109.3 . . ? H4BA C4B H4BB 107.9 . . ? C11" P1 C111 114.1(4) . . ? C11" P1 C131 103.6(4) . . ? C111 P1 C131 109.4(3) . . ? C11" P1 C121 110.8(5) . . ? C111 P1 C121 109.9(3) . . ? C131 P1 C121 108.7(3) . . ? C111 P1 C141 100.5(4) . . ? C131 P1 C141 115.8(4) . . ? C121 P1 C141 112.2(5) . . ? C116 C111 C112 118.3(7) . . ? C116 C111 P1 119.1(6) . . ? C112 C111 P1 122.1(5) . . ? C113 C112 C111 119.6(7) . . ? C113 C112 H112 120.2 . . ? C111 C112 H112 120.2 . . ? C114 C113 C112 122.0(8) . . ? C114 C113 H113 119.0 . . ? C112 C113 H113 119.0 . . ? C113 C114 C115 119.2(8) . . ? C113 C114 H114 120.4 . . ? C115 C114 H114 120.4 . . ? C116 C115 C114 119.8(8) . . ? C116 C115 H115 120.1 . . ? C114 C115 H115 120.1 . . ? C115 C116 C111 121.1(8) . . ? C115 C116 H116 119.5 . . ? C111 C116 H116 119.5 . . ? C126 C121 C122 120.9(7) . . ? C126 C121 P1 119.2(6) . . ? C122 C121 P1 119.9(5) . . ? C123 C122 C121 118.9(8) . . ? C123 C122 H122 120.5 . . ? C121 C122 H122 120.5 . . ? C122 C123 C124 119.2(8) . . ? C122 C123 H123 120.4 . . ? C124 C123 H123 120.4 . . ? C125 C124 C123 120.3(8) . . ? C125 C124 H124 119.8 . . ? C123 C124 H124 119.8 . . ? C126 C125 C124 120.2(7) . . ? C126 C125 H125 119.9 . . ? C124 C125 H125 119.9 . . ? C125 C126 C121 120.1(7) . . ? C125 C126 H126 119.9 . . ? C121 C126 H126 119.9 . . ? C132 C131 C136 120.3(7) . . ? C132 C131 P1 120.2(5) . . ? C136 C131 P1 119.4(6) . . ? C131 C132 C133 119.0(6) . . ? C131 C132 H132 120.5 . . ? C133 C132 H132 120.5 . . ? C134 C133 C132 120.7(7) . . ? C134 C133 H133 119.7 . . ? C132 C133 H133 119.7 . . ? C133 C134 C135 120.7(7) . . ? C133 C134 H134 119.6 . . ? C135 C134 H134 119.6 . . ? C136 C135 C134 120.6(7) . . ? C136 C135 H135 119.7 . . ? C134 C135 H135 119.7 . . ? C135 C136 C131 118.6(7) . . ? C135 C136 H136 120.7 . . ? C131 C136 H136 120.7 . . ? C142 C141 C146 120.0 . . ? C142 C141 P1 116.8(6) . . ? C146 C141 P1 123.1(6) . . ? C141 C142 C143 120.0 . . ? C141 C142 H142 120.0 . . ? C143 C142 H142 120.0 . . ? C142 C143 C144 120.0 . . ? C142 C143 H143 120.0 . . ? C144 C143 H143 120.0 . . ? C145 C144 C143 120.0 . . ? C145 C144 H144 120.0 . . ? C143 C144 H144 120.0 . . ? C144 C145 C146 120.0 . . ? C144 C145 H145 120.0 . . ? C146 C145 H145 120.0 . . ? C145 C146 C141 120.0 . . ? C145 C146 H146 120.0 . . ? C141 C146 H146 120.0 . . ? C16" C11" C12" 120.0 . . ? C16" C11" P1 115.9(6) . . ? C12" C11" P1 123.9(6) . . ? C13" C12" C11" 120.0 . . ? C13" C12" H12" 120.0 . . ? C11" C12" H12" 120.0 . . ? C12" C13" C14" 120.0 . . ? C12" C13" H13" 120.0 . . ? C14" C13" H13" 120.0 . . ? C15" C14" C13" 120.0 . . ? C15" C14" H14" 120.0 . . ? C13" C14" H14" 120.0 . . ? C16" C15" C14" 120.0 . . ? C16" C15" H15" 120.0 . . ? C14" C15" H15" 120.0 . . ? C15" C16" C11" 120.0 . . ? C15" C16" H16" 120.0 . . ? C11" C16" H16" 120.0 . . ? C221 P2 C231 107.8(4) . . ? C221 P2 C241 111.0(4) . . ? C231 P2 C241 109.7(3) . . ? C221 P2 C211 107.8(5) . . ? C231 P2 C211 109.9(4) . . ? C241 P2 C211 110.6(4) . . ? C216 C211 C212 120.7(8) . . ? C216 C211 P2 121.2(7) . . ? C212 C211 P2 118.1(7) . . ? C213 C212 C211 117.6(9) . . ? C213 C212 H212 121.2 . . ? C211 C212 H212 121.2 . . ? C214 C213 C212 120.8(9) . . ? C214 C213 H213 119.6 . . ? C212 C213 H213 119.6 . . ? C215 C214 C213 122.1(10) . . ? C215 C214 H214 119.0 . . ? C213 C214 H214 119.0 . . ? C214 C215 C216 118.9(10) . . ? C214 C215 H215 120.6 . . ? C216 C215 H215 120.6 . . ? C211 C216 C215 119.8(9) . . ? C211 C216 H216 120.1 . . ? C215 C216 H216 120.1 . . ? C226 C221 C222 117.8(10) . . ? C226 C221 P2 122.5(8) . . ? C222 C221 P2 119.7(9) . . ? C223 C222 C221 119.7(13) . . ? C223 C222 H222 120.1 . . ? C221 C222 H222 120.1 . . ? C222 C223 C224 119.5(14) . . ? C222 C223 H223 120.2 . . ? C224 C223 H223 120.2 . . ? C225 C224 C223 122.6(14) . . ? C225 C224 H224 118.7 . . ? C223 C224 H224 118.7 . . ? C224 C225 C226 115.8(16) . . ? C224 C225 H225 122.1 . . ? C226 C225 H225 122.1 . . ? C221 C226 C225 124.1(14) . . ? C221 C226 H226 117.9 . . ? C225 C226 H226 117.9 . . ? C232 C231 C236 118.2(7) . . ? C232 C231 P2 119.9(5) . . ? C236 C231 P2 121.3(6) . . ? C233 C232 C231 120.4(7) . . ? C233 C232 H232 119.8 . . ? C231 C232 H232 119.8 . . ? C232 C233 C234 120.2(7) . . ? C232 C233 H233 119.9 . . ? C234 C233 H233 119.9 . . ? C235 C234 C233 120.2(7) . . ? C235 C234 H234 119.9 . . ? C233 C234 H234 119.9 . . ? C234 C235 C236 121.9(8) . . ? C234 C235 H235 119.1 . . ? C236 C235 H235 119.1 . . ? C235 C236 C231 119.1(8) . . ? C235 C236 H236 120.5 . . ? C231 C236 H236 120.5 . . ? C246 C241 C242 120.8(7) . . ? C246 C241 P2 121.0(6) . . ? C242 C241 P2 118.1(6) . . ? C241 C242 C243 118.0(8) . . ? C241 C242 H242 121.0 . . ? C243 C242 H242 121.0 . . ? C244 C243 C242 120.9(8) . . ? C244 C243 H243 119.5 . . ? C242 C243 H243 119.5 . . ? C245 C244 C243 119.5(8) . . ? C245 C244 H244 120.2 . . ? C243 C244 H244 120.2 . . ? C244 C245 C246 120.4(8) . . ? C244 C245 H245 119.8 . . ? C246 C245 H245 119.8 . . ? C241 C246 C245 120.3(7) . . ? C241 C246 H246 119.8 . . ? C245 C246 H246 119.8 . . ? C31" P3 C311 117.9(9) . . ? C31" P3 C341 89.8(9) . . ? C311 P3 C341 110.0(4) . . ? C31" P3 C331 120.4(10) . . ? C311 P3 C331 109.1(4) . . ? C341 P3 C331 106.9(4) . . ? C311 P3 C321 107.1(4) . . ? C341 P3 C321 115.1(4) . . ? C331 P3 C321 108.5(4) . . ? C316 C311 C312 118.0(7) . . ? C316 C311 P3 119.1(6) . . ? C312 C311 P3 122.9(6) . . ? C313 C312 C311 121.1(7) . . ? C313 C312 H312 119.4 . . ? C311 C312 H312 119.4 . . ? C314 C313 C312 120.5(8) . . ? C314 C313 H313 119.8 . . ? C312 C313 H313 119.8 . . ? C313 C314 C315 118.9(7) . . ? C313 C314 H314 120.6 . . ? C315 C314 H314 120.6 . . ? C316 C315 C314 121.6(7) . . ? C316 C315 H315 119.2 . . ? C314 C315 H315 119.2 . . ? C315 C316 C311 119.8(7) . . ? C315 C316 H316 120.1 . . ? C311 C316 H316 120.1 . . ? C322 C321 C326 120.0 . . ? C322 C321 P3 117.7(6) . . ? C326 C321 P3 122.3(6) . . ? C323 C322 C321 120.0 . . ? C323 C322 H322 120.0 . . ? C321 C322 H322 120.0 . . ? C324 C323 C322 120.0 . . ? C324 C323 H323 120.0 . . ? C322 C323 H323 120.0 . . ? C323 C324 C325 120.0 . . ? C323 C324 H324 120.0 . . ? C325 C324 H324 120.0 . . ? C324 C325 C326 120.0 . . ? C324 C325 H325 120.0 . . ? C326 C325 H325 120.0 . . ? C325 C326 C321 120.0 . . ? C325 C326 H326 120.0 . . ? C321 C326 H326 120.0 . . ? C32" C31" C36" 120.0 . . ? C32" C31" P3 132(2) . . ? C36" C31" P3 108(2) . . ? C31" C32" C33" 120.0 . . ? C31" C32" H32" 120.0 . . ? C33" C32" H32" 120.0 . . ? C34" C33" C32" 120.0 . . ? C34" C33" H33" 120.0 . . ? C32" C33" H33" 120.0 . . ? C33" C34" C35" 120.0 . . ? C33" C34" H34" 120.0 . . ? C35" C34" H34" 120.0 . . ? C36" C35" C34" 120.0 . . ? C36" C35" H35" 120.0 . . ? C34" C35" H35" 120.0 . . ? C31" C36" C35" 120.0 . . ? C31" C36" H36" 120.0 . . ? C35" C36" H36" 120.0 . . ? C332 C331 C336 119.0(9) . . ? C332 C331 P3 121.4(7) . . ? C336 C331 P3 119.7(7) . . ? C331 C332 C333 120.1(10) . . ? C331 C332 H332 119.9 . . ? C333 C332 H332 119.9 . . ? C334 C333 C332 120.9(10) . . ? C334 C333 H333 119.5 . . ? C332 C333 H333 119.5 . . ? C335 C334 C333 119.8(10) . . ? C335 C334 H334 120.1 . . ? C333 C334 H334 120.1 . . ? C334 C335 C336 121.9(9) . . ? C334 C335 H335 119.1 . . ? C336 C335 H335 119.1 . . ? C331 C336 C335 118.3(8) . . ? C331 C336 H336 120.9 . . ? C335 C336 H336 120.9 . . ? C346 C341 C342 119.1(11) . . ? C346 C341 P3 120.0(10) . . ? C342 C341 P3 120.5(6) . . ? C341 C342 C343 123.0(8) . . ? C341 C342 H342 118.5 . . ? C343 C342 H342 118.5 . . ? C344 C343 C342 119.1(11) . . ? C344 C343 H343 120.5 . . ? C342 C343 H343 120.5 . . ? C345 C344 C343 119.8(13) . . ? C345 C344 H344 120.1 . . ? C343 C344 H344 120.1 . . ? C344 C345 C346 122.3(12) . . ? C344 C345 H345 118.9 . . ? C346 C345 H345 118.9 . . ? C341 C346 C345 116.6(12) . . ? C341 C346 H346 121.7 . . ? C345 C346 H346 121.7 . . ? C441 P4 C421 107.1(6) . . ? C441 P4 C431 113.1(8) . . ? C421 P4 C431 112.5(6) . . ? C441 P4 C411 109.5(7) . . ? C421 P4 C411 109.6(6) . . ? C431 P4 C411 105.0(7) . . ? C412 C411 C416 120.0 . . ? C412 C411 P4 120.1(9) . . ? C416 C411 P4 119.8(9) . . ? C413 C412 C411 120.0 . . ? C413 C412 H412 120.0 . . ? C411 C412 H412 120.0 . . ? C412 C413 C414 120.0 . . ? C412 C413 H413 120.0 . . ? C414 C413 H413 120.0 . . ? C413 C414 C415 120.0 . . ? C413 C414 H414 120.0 . . ? C415 C414 H414 120.0 . . ? C414 C415 C416 120.0 . . ? C414 C415 H415 120.0 . . ? C416 C415 H415 120.0 . . ? C415 C416 C411 120.0 . . ? C415 C416 H416 120.0 . . ? C411 C416 H416 120.0 . . ? C422 C421 C426 120.0 . . ? C422 C421 P4 117.9(5) . . ? C426 C421 P4 121.5(5) . . ? C423 C422 C421 120.0 . . ? C423 C422 H422 120.0 . . ? C421 C422 H422 120.0 . . ? C422 C423 C424 120.0 . . ? C422 C423 H423 120.0 . . ? C424 C423 H423 120.0 . . ? C425 C424 C423 120.0 . . ? C425 C424 H424 120.0 . . ? C423 C424 H424 120.0 . . ? C426 C425 C424 120.0 . . ? C426 C425 H425 120.0 . . ? C424 C425 H425 120.0 . . ? C425 C426 C421 120.0 . . ? C425 C426 H426 120.0 . . ? C421 C426 H426 120.0 . . ? C432 C431 C436 120.0 . . ? C432 C431 P4 117.2(11) . . ? C436 C431 P4 122.8(11) . . ? C431 C432 C433 120.0 . . ? C431 C432 H432 120.0 . . ? C433 C432 H432 120.0 . . ? C434 C433 C432 120.0 . . ? C434 C433 H433 120.0 . . ? C432 C433 H433 120.0 . . ? C435 C434 C433 120.0 . . ? C435 C434 H434 120.0 . . ? C433 C434 H434 120.0 . . ? C434 C435 C436 120.0 . . ? C434 C435 H435 120.0 . . ? C436 C435 H435 120.0 . . ? C435 C436 C431 120.0 . . ? C435 C436 H436 120.0 . . ? C431 C436 H436 120.0 . . ? C442 C441 C446 120.0 . . ? C442 C441 P4 119.0(9) . . ? C446 C441 P4 120.5(9) . . ? C441 C442 C443 120.0 . . ? C441 C442 H442 120.0 . . ? C443 C442 H442 120.0 . . ? C444 C443 C442 120.0 . . ? C444 C443 H443 120.0 . . ? C442 C443 H443 120.0 . . ? C443 C444 C445 120.0 . . ? C443 C444 H444 120.0 . . ? C445 C444 H444 120.0 . . ? C446 C445 C444 120.0 . . ? C446 C445 H445 120.0 . . ? C444 C445 H445 120.0 . . ? C445 C446 C441 120.0 . . ? C445 C446 H446 120.0 . . ? C441 C446 H446 120.0 . . ? N13 Co1 N23 90.9(5) . . ? N13 Co1 N33 93.3(5) . . ? N23 Co1 N33 92.7(5) . . ? N13 Co1 N26 94.6(5) . . ? N23 Co1 N26 84.6(5) . . ? N33 Co1 N26 171.7(5) . . ? N13 Co1 N16 86.4(4) . . ? N23 Co1 N16 173.7(5) . . ? N33 Co1 N16 93.1(5) . . ? N26 Co1 N16 89.9(5) . . ? N13 Co1 N36 176.2(5) . . ? N23 Co1 N36 92.4(6) . . ? N33 Co1 N36 84.7(5) . . ? N26 Co1 N36 87.6(5) . . ? N16 Co1 N36 90.5(5) . . ? O11 C11 C22 104.7(10) . . ? O11 C11 C12 111.3(10) . . ? C22 C11 C12 111.9(7) . . ? O11 C11 C32 105.4(10) . . ? C22 C11 C32 111.5(7) . . ? C12 C11 C32 111.8(7) . . ? N13 C12 C11 114.3(10) . . ? N13 C12 H12A 108.7 . . ? C11 C12 H12A 108.7 . . ? N13 C12 H12B 108.7 . . ? C11 C12 H12B 108.7 . . ? H12A C12 H12B 107.6 . . ? C12 N13 C14 111.6(10) . . ? C12 N13 Co1 115.7(8) . . ? C14 N13 Co1 108.6(8) . . ? C12 N13 H13C 106.8 . . ? C14 N13 H13C 106.8 . . ? Co1 N13 H13C 106.8 . . ? N13 C14 C15 102.8(9) . . ? N13 C14 H14A 111.2 . . ? C15 C14 H14A 111.2 . . ? N13 C14 H14B 111.2 . . ? C15 C14 H14B 111.2 . . ? H14A C14 H14B 109.1 . . ? N16 C15 C14 106.6(9) . . ? N16 C15 H15C 110.4 . . ? C14 C15 H15C 110.4 . . ? N16 C15 H15D 110.4 . . ? C14 C15 H15D 110.4 . . ? H15C C15 H15D 108.6 . . ? C15 N16 C17 112.9(10) . . ? C15 N16 Co1 104.6(7) . . ? C17 N16 Co1 118.3(8) . . ? C15 N16 H16A 106.8 . . ? C17 N16 H16A 106.8 . . ? Co1 N16 H16A 106.8 . . ? N16 C17 C18 114.0(10) . . ? N16 C17 H17A 108.7 . . ? C18 C17 H17A 108.8 . . ? N16 C17 H17B 108.7 . . ? C18 C17 H17B 108.7 . . ? H17A C17 H17B 107.6 . . ? N23 C22 C11 114.5(10) . . ? N23 C22 H22A 108.6 . . ? C11 C22 H22A 108.6 . . ? N23 C22 H22B 108.6 . . ? C11 C22 H22B 108.6 . . ? H22A C22 H22B 107.6 . . ? C22 N23 C24 118.4(11) . . ? C22 N23 Co1 115.9(8) . . ? C24 N23 Co1 107.1(7) . . ? C22 N23 H23C 104.6 . . ? C24 N23 H23C 104.6 . . ? Co1 N23 H23C 104.6 . . ? N23 C24 C25 112.9(10) . . ? N23 C24 H24A 109.0 . . ? C25 C24 H24A 109.0 . . ? N23 C24 H24B 109.0 . . ? C25 C24 H24B 109.0 . . ? H24A C24 H24B 107.8 . . ? N26 C25 C24 99.8(9) . . ? N26 C25 H25C 111.8 . . ? C24 C25 H25C 111.8 . . ? N26 C25 H25D 111.8 . . ? C24 C25 H25D 111.8 . . ? H25C C25 H25D 109.5 . . ? C25 N26 C27 106.3(10) . . ? C25 N26 Co1 112.9(8) . . ? C27 N26 Co1 119.3(8) . . ? C25 N26 H26A 105.8 . . ? C27 N26 H26A 105.8 . . ? Co1 N26 H26A 105.8 . . ? N26 C27 C18 112.9(10) . . ? N26 C27 H27A 109.0 . . ? C18 C27 H27A 109.0 . . ? N26 C27 H27B 109.0 . . ? C18 C27 H27B 109.0 . . ? H27A C27 H27B 107.8 . . ? N33 C32 C11 117.7(12) . . ? N33 C32 H32A 107.9 . . ? C11 C32 H32A 107.9 . . ? N33 C32 H32B 107.9 . . ? C11 C32 H32B 107.9 . . ? H32A C32 H32B 107.2 . . ? C32 N33 C34 110.2(11) . . ? C32 N33 Co1 113.1(9) . . ? C34 N33 Co1 108.7(8) . . ? C32 N33 H33C 108.2 . . ? C34 N33 H33C 108.2 . . ? Co1 N33 H33C 108.2 . . ? N33 C34 C35 105.8(10) . . ? N33 C34 H34A 110.6 . . ? C35 C34 H34A 110.6 . . ? N33 C34 H34B 110.6 . . ? C35 C34 H34B 110.6 . . ? H34A C34 H34B 108.7 . . ? N36 C35 C34 104.6(10) . . ? N36 C35 H35C 110.8 . . ? C34 C35 H35C 110.8 . . ? N36 C35 H35D 110.8 . . ? C34 C35 H35D 110.8 . . ? H35C C35 H35D 108.9 . . ? C35 N36 C37 108.6(10) . . ? C35 N36 Co1 109.9(8) . . ? C37 N36 Co1 119.9(8) . . ? C35 N36 H36A 105.8 . . ? C37 N36 H36A 105.8 . . ? Co1 N36 H36A 105.8 . . ? N36 C37 C18 112.9(11) . . ? N36 C37 H37A 109.0 . . ? C18 C37 H37A 109.0 . . ? N36 C37 H37B 109.0 . . ? C18 C37 H37B 109.0 . . ? H37A C37 H37B 107.8 . . ? N19 C18 C37 104.3(8) . . ? N19 C18 C27 108.7(8) . . ? C37 C18 C27 112.2(7) . . ? N19 C18 C17 109.1(8) . . ? C37 C18 C17 111.1(7) . . ? C27 C18 C17 111.2(7) . . ? O12 N19 O13 123.1(6) . . ? O12 N19 C18 118.7(7) . . ? O13 N19 C18 118.2(7) . . ? C11 O11 H11 109.5 . . ? N26' Co1' N36' 92.6(4) . . ? N26' Co1' N33' 93.9(4) . . ? N36' Co1' N33' 86.9(3) . . ? N26' Co1' N16' 91.6(3) . . ? N36' Co1' N16' 91.2(4) . . ? N33' Co1' N16' 174.3(4) . . ? N26' Co1' N23' 86.6(3) . . ? N36' Co1' N23' 175.6(3) . . ? N33' Co1' N23' 88.8(3) . . ? N16' Co1' N23' 93.1(4) . . ? N26' Co1' N13' 173.3(4) . . ? N36' Co1' N13' 93.0(4) . . ? N33' Co1' N13' 90.0(3) . . ? N16' Co1' N13' 84.7(3) . . ? N23' Co1' N13' 88.0(4) . . ? O11' C11' C32' 104.9(8) . . ? O11' C11' C12' 105.3(8) . . ? C32' C11' C12' 110.7(7) . . ? O11' C11' C22' 114.5(10) . . ? C32' C11' C22' 111.1(6) . . ? C12' C11' C22' 110.1(6) . . ? N13' C12' C11' 115.6(8) . . ? N13' C12' H12C 108.4 . . ? C11' C12' H12C 108.4 . . ? N13' C12' H12D 108.4 . . ? C11' C12' H12D 108.4 . . ? H12C C12' H12D 107.4 . . ? C12' N13' C14' 115.0(9) . . ? C12' N13' Co1' 118.3(6) . . ? C14' N13' Co1' 105.9(6) . . ? C12' N13' H13D 105.5 . . ? C14' N13' H13D 105.5 . . ? Co1' N13' H13D 105.5 . . ? N13' C14' C15' 111.7(10) . . ? N13' C14' H14C 109.3 . . ? C15' C14' H14C 109.3 . . ? N13' C14' H14D 109.3 . . ? C15' C14' H14D 109.3 . . ? H14C C14' H14D 107.9 . . ? N16' C15' C14' 99.3(9) . . ? N16' C15' H15E 111.9 . . ? C14' C15' H15E 111.9 . . ? N16' C15' H15F 111.9 . . ? C14' C15' H15F 111.9 . . ? H15E C15' H15F 109.6 . . ? C15' N16' C17' 106.3(8) . . ? C15' N16' Co1' 111.5(7) . . ? C17' N16' Co1' 115.8(6) . . ? C15' N16' H16B 107.6 . . ? C17' N16' H16B 107.6 . . ? Co1' N16' H16B 107.6 . . ? N16' C17' C18' 112.9(8) . . ? N16' C17' H17C 109.0 . . ? C18' C17' H17C 109.0 . . ? N16' C17' H17D 109.0 . . ? C18' C17' H17D 109.0 . . ? H17C C17' H17D 107.8 . . ? N23' C22' C11' 114.3(8) . . ? N23' C22' H22C 108.7 . . ? C11' C22' H22C 108.7 . . ? N23' C22' H22D 108.7 . . ? C11' C22' H22D 108.7 . . ? H22C C22' H22D 107.6 . . ? C22' N23' C24' 104.6(9) . . ? C22' N23' Co1' 119.9(6) . . ? C24' N23' Co1' 111.7(8) . . ? C22' N23' H23D 106.6 . . ? C24' N23' H23D 106.6 . . ? Co1' N23' H23D 106.6 . . ? N23' C24' C25' 98.8(10) . . ? N23' C24' H24C 112.0 . . ? C25' C24' H24C 112.0 . . ? N23' C24' H24D 112.0 . . ? C25' C24' H24D 112.0 . . ? H24C C24' H24D 109.7 . . ? N26' C25' C24' 113.0(11) . . ? N26' C25' H25E 109.0 . . ? C24' C25' H25E 109.0 . . ? N26' C25' H25F 109.0 . . ? C24' C25' H25F 109.0 . . ? H25E C25' H25F 107.8 . . ? C25' N26' C27' 121.1(9) . . ? C25' N26' Co1' 103.7(7) . . ? C27' N26' Co1' 115.0(6) . . ? C25' N26' H26B 105.2 . . ? C27' N26' H26B 105.2 . . ? Co1' N26' H26B 105.2 . . ? N26' C27' C18' 114.1(8) . . ? N26' C27' H27C 108.7 . . ? C18' C27' H27C 108.7 . . ? N26' C27' H27D 108.7 . . ? C18' C27' H27D 108.7 . . ? H27C C27' H27D 107.6 . . ? N33' C32' C11' 116.2(8) . . ? N33' C32' H32C 108.2 . . ? C11' C32' H32C 108.2 . . ? N33' C32' H32D 108.2 . . ? C11' C32' H32D 108.2 . . ? H32C C32' H32D 107.4 . . ? C32' N33' C34' 111.2(8) . . ? C32' N33' Co1' 118.6(6) . . ? C34' N33' Co1' 108.0(6) . . ? C32' N33' H33D 106.1 . . ? C34' N33' H33D 106.1 . . ? Co1' N33' H33D 106.1 . . ? N33' C34' C35' 108.6(8) . . ? N33' C34' H34C 110.0 . . ? C35' C34' H34C 110.0 . . ? N33' C34' H34D 110.0 . . ? C35' C34' H34D 110.0 . . ? H34C C34' H34D 108.4 . . ? N36' C35' C34' 105.7(8) . . ? N36' C35' H35E 110.6 . . ? C34' C35' H35E 110.6 . . ? N36' C35' H35F 110.6 . . ? C34' C35' H35F 110.6 . . ? H35E C35' H35F 108.7 . . ? C35' N36' C37' 111.3(8) . . ? C35' N36' Co1' 107.8(6) . . ? C37' N36' Co1' 118.2(6) . . ? C35' N36' H36B 106.3 . . ? C37' N36' H36B 106.3 . . ? Co1' N36' H36B 106.3 . . ? N36' C37' C18' 110.1(8) . . ? N36' C37' H37C 109.6 . . ? C18' C37' H37C 109.6 . . ? N36' C37' H37D 109.6 . . ? C18' C37' H37D 109.6 . . ? H37C C37' H37D 108.2 . . ? N19' C18' C27' 102.9(6) . . ? N19' C18' C17' 110.1(6) . . ? C27' C18' C17' 112.3(6) . . ? N19' C18' C37' 106.8(6) . . ? C27' C18' C37' 112.3(6) . . ? C17' C18' C37' 111.9(6) . . ? O12' N19' O13' 122.9(6) . . ? O12' N19' C18' 119.6(6) . . ? O13' N19' C18' 117.5(6) . . ? C11' O11' H11' 109.5 . . ? N43 Co2 N63 96.5(5) . . ? N43 Co2 N53 93.9(5) . . ? N63 Co2 N53 92.5(6) . . ? N43 Co2 N46 85.8(6) . . ? N63 Co2 N46 171.5(6) . . ? N53 Co2 N46 95.5(7) . . ? N43 Co2 N66 100.3(6) . . ? N63 Co2 N66 83.8(5) . . ? N53 Co2 N66 165.7(6) . . ? N46 Co2 N66 87.7(6) . . ? N43 Co2 N56 168.3(5) . . ? N63 Co2 N56 93.6(5) . . ? N53 Co2 N56 79.6(5) . . ? N46 Co2 N56 85.0(6) . . ? N66 Co2 N56 86.8(5) . . ? O21 C41 C52 101.8(11) . . ? O21 C41 C62 108.8(11) . . ? C52 C41 C62 112.4(8) . . ? O21 C41 C42 111.6(10) . . ? C52 C41 C42 110.8(7) . . ? C62 C41 C42 111.2(7) . . ? N43 C42 C41 113.9(10) . . ? N43 C42 H42A 108.8 . . ? C41 C42 H42A 108.8 . . ? N43 C42 H42B 108.8 . . ? C41 C42 H42B 108.8 . . ? H42A C42 H42B 107.7 . . ? C42 N43 C44 118.2(11) . . ? C42 N43 Co2 113.6(8) . . ? C44 N43 Co2 99.5(8) . . ? C42 N43 H43C 108.3 . . ? C44 N43 H43C 108.3 . . ? Co2 N43 H43C 108.3 . . ? C45 C44 N43 114.3(12) . . ? C45 C44 H44A 108.7 . . ? N43 C44 H44A 108.7 . . ? C45 C44 H44B 108.7 . . ? N43 C44 H44B 108.7 . . ? H44A C44 H44B 107.6 . . ? C44 C45 N46 96.8(12) . . ? C44 C45 H45C 112.4 . . ? N46 C45 H45C 112.4 . . ? C44 C45 H45D 112.4 . . ? N46 C45 H45D 112.4 . . ? H45C C45 H45D 110.0 . . ? C45 N46 C47 96.9(10) . . ? C45 N46 Co2 115.0(11) . . ? C47 N46 Co2 115.6(8) . . ? C45 N46 H46A 109.6 . . ? C47 N46 H46A 109.6 . . ? Co2 N46 H46A 109.6 . . ? C48 C47 N46 108.9(7) . . ? C48 C47 H47A 109.9 . . ? N46 C47 H47A 109.9 . . ? C48 C47 H47B 109.9 . . ? N46 C47 H47B 109.9 . . ? H47A C47 H47B 108.3 . . ? N53 C52 C41 116.1(13) . . ? N53 C52 H52A 108.3 . . ? C41 C52 H52A 108.3 . . ? N53 C52 H52B 108.3 . . ? C41 C52 H52B 108.3 . . ? H52A C52 H52B 107.4 . . ? C52 N53 C54 100.9(13) . . ? C52 N53 Co2 111.2(10) . . ? C54 N53 Co2 104.5(10) . . ? C52 N53 H53A 113.1 . . ? C54 N53 H53A 113.1 . . ? Co2 N53 H53A 113.1 . . ? C55 C54 N53 89.2(13) . . ? C55 C54 H54A 113.8 . . ? N53 C54 H54A 113.8 . . ? C55 C54 H54B 113.8 . . ? N53 C54 H54B 113.8 . . ? H54A C54 H54B 111.0 . . ? C54 C55 N56 110.7(13) . . ? C54 C55 H55A 109.5 . . ? N56 C55 H55A 109.5 . . ? C54 C55 H55B 109.5 . . ? N56 C55 H55B 109.5 . . ? H55A C55 H55B 108.1 . . ? C55 N56 C57 121.4(10) . . ? C55 N56 Co2 106.0(9) . . ? C57 N56 Co2 115.8(7) . . ? C55 N56 H56A 103.9 . . ? C57 N56 H56A 103.9 . . ? Co2 N56 H56A 103.9 . . ? C48 C57 N56 114.3(8) . . ? C48 C57 H57A 108.7 . . ? N56 C57 H57A 108.7 . . ? C48 C57 H57B 108.7 . . ? N56 C57 H57B 108.7 . . ? H57A C57 H57B 107.6 . . ? C41 C62 N63 119.6(12) . . ? C41 C62 H62A 107.4 . . ? N63 C62 H62A 107.4 . . ? C41 C62 H62B 107.4 . . ? N63 C62 H62B 107.4 . . ? H62A C62 H62B 106.9 . . ? C62 N63 C64 105.9(11) . . ? C62 N63 Co2 109.2(9) . . ? C64 N63 Co2 108.0(8) . . ? C62 N63 H63A 111.2 . . ? C64 N63 H63A 111.2 . . ? Co2 N63 H63A 111.2 . . ? C65 C64 N63 99.9(11) . . ? C65 C64 H64A 111.8 . . ? N63 C64 H64A 111.8 . . ? C65 C64 H64B 111.8 . . ? N63 C64 H64B 111.8 . . ? H64A C64 H64B 109.5 . . ? C64 C65 N66 113.3(11) . . ? C64 C65 H65A 108.9 . . ? N66 C65 H65A 108.9 . . ? C64 C65 H65B 108.9 . . ? N66 C65 H65B 108.9 . . ? H65A C65 H65B 107.7 . . ? C65 N66 C67 106.7(10) . . ? C65 N66 Co2 107.9(8) . . ? C67 N66 Co2 125.3(8) . . ? C65 N66 H66A 105.1 . . ? C67 N66 H66A 105.1 . . ? Co2 N66 H66A 105.1 . . ? C48 C67 N66 103.1(8) . . ? C48 C67 H67A 111.1 . . ? N66 C67 H67A 111.1 . . ? C48 C67 H67B 111.1 . . ? N66 C67 H67B 111.1 . . ? H67A C67 H67B 109.1 . . ? N49 C48 C57 106.0(6) . . ? N49 C48 C47 111.3(7) . . ? C57 C48 C47 111.3(6) . . ? N49 C48 C67 107.3(7) . . ? C57 C48 C67 110.2(6) . . ? C47 C48 C67 110.7(6) . . ? O22 N49 O23 123.7(6) . . ? O22 N49 C48 119.0(6) . . ? O23 N49 C48 117.3(6) . . ? C41 O21 H21 109.5 . . ? C41 O21 H11Y 159.9 . . ? H21 O21 H11Y 88.5 . . ? N56' Co2' N46' 91.2(5) . . ? N56' Co2' N66' 94.8(7) . . ? N46' Co2' N66' 93.0(6) . . ? N56' Co2' N43' 95.3(6) . . ? N46' Co2' N43' 83.8(4) . . ? N66' Co2' N43' 169.5(6) . . ? N56' Co2' N53' 88.2(5) . . ? N46' Co2' N53' 171.6(5) . . ? N66' Co2' N53' 95.5(6) . . ? N43' Co2' N53' 87.9(5) . . ? N56' Co2' N63' 173.6(6) . . ? N46' Co2' N63' 95.1(5) . . ? N66' Co2' N63' 85.7(6) . . ? N43' Co2' N63' 84.6(5) . . ? N53' Co2' N63' 85.4(5) . . ? O21' C41' C62' 103.4(10) . . ? O21' C41' C52' 108.6(10) . . ? C62' C41' C52' 110.0(7) . . ? O21' C41' C42' 115.3(11) . . ? C62' C41' C42' 109.9(7) . . ? C52' C41' C42' 109.4(7) . . ? N43' C42' C41' 115.8(11) . . ? N43' C42' H42C 108.3 . . ? C41' C42' H42C 108.3 . . ? N43' C42' H42D 108.3 . . ? C41' C42' H42D 108.3 . . ? H42C C42' H42D 107.4 . . ? C42' N43' C44' 105.4(10) . . ? C42' N43' Co2' 120.6(9) . . ? C44' N43' Co2' 112.3(8) . . ? C42' N43' H43D 105.8 . . ? C44' N43' H43D 105.8 . . ? Co2' N43' H43D 105.8 . . ? C45' C44' N43' 95.6(10) . . ? C45' C44' H44C 112.6 . . ? N43' C44' H44C 112.6 . . ? C45' C44' H44D 112.6 . . ? N43' C44' H44D 112.6 . . ? H44C C44' H44D 110.1 . . ? C44' C45' N46' 112.8(11) . . ? C44' C45' H45E 109.0 . . ? N46' C45' H45E 109.0 . . ? C44' C45' H45F 109.0 . . ? N46' C45' H45F 109.0 . . ? H45E C45' H45F 107.8 . . ? C45' N46' C47' 90.8(11) . . ? C45' N46' Co2' 105.7(8) . . ? C47' N46' Co2' 101.0(15) . . ? C45' N46' H46B 118.3 . . ? C47' N46' H46B 118.3 . . ? Co2' N46' H46B 118.3 . . ? C48' C47' N46' 105.4(12) . . ? C48' C47' H47C 110.7 . . ? N46' C47' H47C 110.7 . . ? C48' C47' H47D 110.7 . . ? N46' C47' H47D 110.7 . . ? H47C C47' H47D 108.8 . . ? N53' C52' C41' 116.8(11) . . ? N53' C52' H52C 108.1 . . ? C41' C52' H52C 108.1 . . ? N53' C52' H52D 108.1 . . ? C41' C52' H52D 108.1 . . ? H52C C52' H52D 107.3 . . ? C52' N53' C54' 114.6(11) . . ? C52' N53' Co2' 119.9(8) . . ? C54' N53' Co2' 100.2(7) . . ? C52' N53' H53B 107.1 . . ? C54' N53' H53B 107.1 . . ? Co2' N53' H53B 107.1 . . ? C55' C54' N53' 109.6(10) . . ? C55' C54' H54C 109.7 . . ? N53' C54' H54C 109.7 . . ? C55' C54' H54D 109.7 . . ? N53' C54' H54D 109.7 . . ? H54C C54' H54D 108.2 . . ? C54' C55' N56' 100.8(10) . . ? C54' C55' H55C 111.6 . . ? N56' C55' H55C 111.6 . . ? C54' C55' H55D 111.6 . . ? N56' C55' H55D 111.6 . . ? H55C C55' H55D 109.4 . . ? C55' N56' C57' 89.4(11) . . ? C55' N56' Co2' 109.8(9) . . ? C57' N56' Co2' 117.4(13) . . ? C55' N56' H56B 112.7 . . ? C57' N56' H56B 112.7 . . ? Co2' N56' H56B 112.7 . . ? C48' C57' N56' 94.9(12) . . ? C48' C57' H57C 112.8 . . ? N56' C57' H57C 112.8 . . ? C48' C57' H57D 112.8 . . ? N56' C57' H57D 112.8 . . ? H57C C57' H57D 110.2 . . ? C41' C62' N63' 112.9(11) . . ? C41' C62' H62C 109.0 . . ? N63' C62' H62C 109.0 . . ? C41' C62' H62D 109.0 . . ? N63' C62' H62D 109.0 . . ? H62C C62' H62D 107.8 . . ? C62' N63' C64' 115.1(13) . . ? C62' N63' Co2' 122.8(9) . . ? C64' N63' Co2' 101.4(8) . . ? C62' N63' H63B 105.3 . . ? C64' N63' H63B 105.3 . . ? Co2' N63' H63B 105.3 . . ? C65' C64' N63' 111.6(14) . . ? C65' C64' H64C 109.3 . . ? N63' C64' H64C 109.3 . . ? C65' C64' H64D 109.3 . . ? N63' C64' H64D 109.3 . . ? H64C C64' H64D 108.0 . . ? C64' C65' N66' 99.6(13) . . ? C64' C65' H65C 111.9 . . ? N66' C65' H65C 111.9 . . ? C64' C65' H65D 111.9 . . ? N66' C65' H65D 111.9 . . ? H65C C65' H65D 109.6 . . ? C65' N66' C67' 104.6(14) . . ? C65' N66' Co2' 112.9(10) . . ? C67' N66' Co2' 98.1(11) . . ? C65' N66' H66B 113.3 . . ? C67' N66' H66B 113.3 . . ? Co2' N66' H66B 113.3 . . ? C48' C67' N66' 118.8(14) . . ? C48' C67' H67C 107.6 . . ? N66' C67' H67C 107.6 . . ? C48' C67' H67D 107.6 . . ? N66' C67' H67D 107.6 . . ? H67C C67' H67D 107.1 . . ? N49' C48' C57' 97.8(12) . . ? N49' C48' C47' 114.9(14) . . ? C57' C48' C47' 110.1(10) . . ? N49' C48' C67' 114.9(12) . . ? C57' C48' C67' 109.2(9) . . ? C47' C48' C67' 109.3(9) . . ? O23' N49' O22' 124.4(6) . . ? O23' N49' C48' 117.8(7) . . ? O22' N49' C48' 117.8(7) . . ? C41' O21' H21' 109.5 . . ? H01X O01W H01Y 108.3 . . ? H02X O02W H02Y 108.3 . . ? H03X O03W H03Y 107.6 . . ? H04X O04W H04Y 111.6 . . ? H05X O05W H05Y 108.4 . . ? H06X O06W H06Y 107.7 . . ? H07X O07W H07Y 108.5 . . ? H08X O08W H08Y 109.8 . . ? H09X O09W H09Y 109.0 . . ? H10X O10W H10Y 106.7 . . ? H10X O11W H11X 94.4 . . ? H10X O11W H11Y 87.8 . . ? H11X O11W H11Y 112.0 . . ? H12X O12W H12Y 107.9 . . ? H13X O13W H13Y 109.2 . . ? 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 O1A C11A C12A C13A 176.9(5) . . . . ? C16A C11A C12A C13A 0.0(10) . . . . ? O1A C11A C12A C1A -6.0(9) . . . . ? C16A C11A C12A C1A 177.0(6) . . . . ? C11A C12A C13A C14A 0.5(10) . . . . ? C1A C12A C13A C14A -176.5(6) . . . . ? C12A C13A C14A C15A 0.0(11) . . . . ? C12A C13A C14A S1A 175.4(5) . . . . ? C13A C14A C15A C16A -1.0(11) . . . . ? S1A C14A C15A C16A -176.4(5) . . . . ? C14A C15A C16A C11A 1.4(10) . . . . ? C14A C15A C16A C4A 179.7(6) . . . . ? O1A C11A C16A C15A -177.7(6) . . . . ? C12A C11A C16A C15A -0.9(9) . . . . ? O1A C11A C16A C4A 4.1(9) . . . . ? C12A C11A C16A C4A -179.2(6) . . . . ? C15A C14A S1A O11A 153.0(11) . . . . ? C13A C14A S1A O11A -22.3(12) . . . . ? C15A C14A S1A O15A -21.7(8) . . . . ? C13A C14A S1A O15A 163.0(6) . . . . ? C15A C14A S1A O14A -148.2(7) . . . . ? C13A C14A S1A O14A 36.4(7) . . . . ? C15A C14A S1A O12A -80.9(11) . . . . ? C13A C14A S1A O12A 103.8(10) . . . . ? C15A C14A S1A O13A 29.3(11) . . . . ? C13A C14A S1A O13A -146.1(10) . . . . ? C15A C14A S1A O16A 98.8(7) . . . . ? C13A C14A S1A O16A -76.6(7) . . . . ? C13A C12A C1A C26A 101.5(7) . . . . ? C11A C12A C1A C26A -75.5(8) . . . . ? O2A C21A C22A C23A -180.0(5) . . . . ? C26A C21A C22A C23A 1.2(9) . . . . ? O2A C21A C22A C2A -5.9(8) . . . . ? C26A C21A C22A C2A 175.3(5) . . . . ? C21A C22A C23A C24A -2.4(9) . . . . ? C2A C22A C23A C24A -176.5(5) . . . . ? C22A C23A C24A C25A 2.0(9) . . . . ? C22A C23A C24A S2A 179.1(4) . . . . ? C23A C24A C25A C26A -0.4(9) . . . . ? S2A C24A C25A C26A -177.5(5) . . . . ? C24A C25A C26A C21A -0.8(9) . . . . ? C24A C25A C26A C1A 175.1(6) . . . . ? O2A C21A C26A C25A -178.5(5) . . . . ? C22A C21A C26A C25A 0.4(9) . . . . ? O2A C21A C26A C1A 5.7(9) . . . . ? C22A C21A C26A C1A -175.4(6) . . . . ? C12A C1A C26A C25A -70.2(8) . . . . ? C12A C1A C26A C21A 105.6(7) . . . . ? C23A C24A S2A O21A 99.5(6) . . . . ? C25A C24A S2A O21A -83.4(6) . . . . ? C23A C24A S2A O22A -137.6(5) . . . . ? C25A C24A S2A O22A 39.4(6) . . . . ? C23A C24A S2A O23A -22.7(6) . . . . ? C25A C24A S2A O23A 154.3(5) . . . . ? C23A C22A C2A C36A 67.1(7) . . . . ? C21A C22A C2A C36A -107.0(6) . . . . ? O3A C31A C32A C33A 179.4(5) . . . . ? C36A C31A C32A C33A 1.5(8) . . . . ? O3A C31A C32A C3A -1.9(8) . . . . ? C36A C31A C32A C3A -179.7(5) . . . . ? C31A C32A C33A C34A -1.2(9) . . . . ? C3A C32A C33A C34A -179.9(5) . . . . ? C32A C33A C34A C35A 1.1(9) . . . . ? C32A C33A C34A S3A -177.6(4) . . . . ? C33A C34A C35A C36A -1.5(9) . . . . ? S3A C34A C35A C36A 177.3(5) . . . . ? C34A C35A C36A C31A 1.8(9) . . . . ? C34A C35A C36A C2A 174.8(5) . . . . ? O3A C31A C36A C35A -179.8(5) . . . . ? C32A C31A C36A C35A -1.8(9) . . . . ? O3A C31A C36A C2A 7.1(8) . . . . ? C32A C31A C36A C2A -175.0(5) . . . . ? C22A C2A C36A C35A -94.2(7) . . . . ? C22A C2A C36A C31A 78.8(7) . . . . ? C35A C34A S3A O33A 22.6(6) . . . . ? C33A C34A S3A O33A -158.7(5) . . . . ? C35A C34A S3A O35A -57.5(6) . . . . ? C33A C34A S3A O35A 121.3(6) . . . . ? C35A C34A S3A O31A 148.2(5) . . . . ? C33A C34A S3A O31A -33.0(6) . . . . ? C35A C34A S3A O34A 175.4(5) . . . . ? C33A C34A S3A O34A -5.8(6) . . . . ? C35A C34A S3A O32A -94.6(6) . . . . ? C33A C34A S3A O32A 84.2(6) . . . . ? C35A C34A S3A O36A 62.8(6) . . . . ? C33A C34A S3A O36A -118.4(6) . . . . ? C33A C32A C3A C46A 96.1(7) . . . . ? C31A C32A C3A C46A -82.6(7) . . . . ? O4A C41A C42A C43A -178.3(6) . . . . ? C46A C41A C42A C43A 2.2(9) . . . . ? O4A C41A C42A C4A 0.8(9) . . . . ? C46A C41A C42A C4A -178.6(6) . . . . ? C41A C42A C43A C44A -0.7(9) . . . . ? C4A C42A C43A C44A -179.9(6) . . . . ? C42A C43A C44A C45A -0.2(9) . . . . ? C42A C43A C44A S4A -179.8(5) . . . . ? C43A C44A C45A C46A -0.3(9) . . . . ? S4A C44A C45A C46A 179.3(5) . . . . ? C44A C45A C46A C41A 1.7(9) . . . . ? C44A C45A C46A C3A -178.3(5) . . . . ? O4A C41A C46A C45A 177.8(5) . . . . ? C42A C41A C46A C45A -2.7(9) . . . . ? O4A C41A C46A C3A -2.1(8) . . . . ? C42A C41A C46A C3A 177.4(5) . . . . ? C32A C3A C46A C45A -89.1(7) . . . . ? C32A C3A C46A C41A 90.9(7) . . . . ? C43A C44A S4A O42A 106.3(6) . . . . ? C45A C44A S4A O42A -73.3(6) . . . . ? C43A C44A S4A O41A -15.6(6) . . . . ? C45A C44A S4A O41A 164.8(5) . . . . ? C43A C44A S4A O43A -133.1(5) . . . . ? C45A C44A S4A O43A 47.3(6) . . . . ? C41A C42A C4A C16A -90.5(7) . . . . ? C43A C42A C4A C16A 88.7(7) . . . . ? C15A C16A C4A C42A -98.6(7) . . . . ? C11A C16A C4A C42A 79.6(8) . . . . ? O1B C11B C12B C13B 177.9(5) . . . . ? C16B C11B C12B C13B -0.6(8) . . . . ? O1B C11B C12B C1B -8.2(8) . . . . ? C16B C11B C12B C1B 173.3(5) . . . . ? C11B C12B C13B C14B 0.1(8) . . . . ? C1B C12B C13B C14B -173.6(5) . . . . ? C12B C13B C14B C15B 0.6(8) . . . . ? C12B C13B C14B S1B -176.0(4) . . . . ? C13B C14B C15B C16B -0.8(8) . . . . ? S1B C14B C15B C16B 175.9(4) . . . . ? C14B C15B C16B C11B 0.2(9) . . . . ? C14B C15B C16B C4B 177.2(5) . . . . ? O1B C11B C16B C15B -177.9(5) . . . . ? C12B C11B C16B C15B 0.5(8) . . . . ? O1B C11B C16B C4B 5.1(9) . . . . ? C12B C11B C16B C4B -176.4(5) . . . . ? C13B C14B S1B O13B -34.2(6) . . . . ? C15B C14B S1B O13B 149.1(5) . . . . ? C13B C14B S1B O12B -157.3(5) . . . . ? C15B C14B S1B O12B 26.0(5) . . . . ? C13B C14B S1B O11B 86.3(5) . . . . ? C15B C14B S1B O11B -90.4(5) . . . . ? C13B C12B C1B C26B 92.8(7) . . . . ? C11B C12B C1B C26B -81.0(7) . . . . ? O2B C21B C22B C23B 179.7(6) . . . . ? C26B C21B C22B C23B -0.3(9) . . . . ? O2B C21B C22B C2B -5.3(9) . . . . ? C26B C21B C22B C2B 174.7(6) . . . . ? C21B C22B C23B C24B -0.9(9) . . . . ? C2B C22B C23B C24B -176.1(6) . . . . ? C22B C23B C24B C25B 0.9(9) . . . . ? C22B C23B C24B S2B -179.0(5) . . . . ? C23B C24B C25B C26B 0.3(9) . . . . ? S2B C24B C25B C26B -179.8(4) . . . . ? C24B C25B C26B C21B -1.5(8) . . . . ? C24B C25B C26B C1B 175.1(6) . . . . ? O2B C21B C26B C25B -178.5(5) . . . . ? C22B C21B C26B C25B 1.5(9) . . . . ? O2B C21B C26B C1B 5.0(8) . . . . ? C22B C21B C26B C1B -174.9(6) . . . . ? C12B C1B C26B C25B -68.8(7) . . . . ? C12B C1B C26B C21B 107.6(6) . . . . ? C25B C24B S2B O21B -88.3(7) . . . . ? C23B C24B S2B O21B 91.6(7) . . . . ? C25B C24B S2B O22B 36.3(6) . . . . ? C23B C24B S2B O22B -143.8(5) . . . . ? C25B C24B S2B O23B 150.5(5) . . . . ? C23B C24B S2B O23B -29.6(6) . . . . ? C23B C22B C2B C36B 68.8(8) . . . . ? C21B C22B C2B C36B -106.1(8) . . . . ? O3B C31B C32B C33B 176.6(6) . . . . ? C36B C31B C32B C33B -1.0(10) . . . . ? O3B C31B C32B C3B -2.6(10) . . . . ? C36B C31B C32B C3B 179.8(6) . . . . ? C31B C32B C33B C34B 0.8(10) . . . . ? C3B C32B C33B C34B -179.9(7) . . . . ? C32B C33B C34B C35B -0.3(11) . . . . ? C32B C33B C34B S3B 178.8(5) . . . . ? C33B C34B C35B C36B 0.0(10) . . . . ? S3B C34B C35B C36B -179.2(5) . . . . ? C34B C35B C36B C31B -0.1(10) . . . . ? C34B C35B C36B C2B 174.8(6) . . . . ? O3B C31B C36B C35B -177.0(6) . . . . ? C32B C31B C36B C35B 0.7(10) . . . . ? O3B C31B C36B C2B 7.9(9) . . . . ? C32B C31B C36B C2B -174.5(6) . . . . ? C22B C2B C36B C35B -102.1(8) . . . . ? C22B C2B C36B C31B 72.9(8) . . . . ? C33B C34B S3B O32B 132.0(7) . . . . ? C35B C34B S3B O32B -48.9(7) . . . . ? C33B C34B S3B O33B -109.7(7) . . . . ? C35B C34B S3B O33B 69.4(7) . . . . ? C33B C34B S3B O31B 10.4(7) . . . . ? C35B C34B S3B O31B -170.5(6) . . . . ? C33B C32B C3B C46B 101.3(7) . . . . ? C31B C32B C3B C46B -79.5(9) . . . . ? O4B C41B C42B C43B -178.7(6) . . . . ? C46B C41B C42B C43B 3.4(9) . . . . ? O4B C41B C42B C4B 0.9(9) . . . . ? C46B C41B C42B C4B -177.0(5) . . . . ? C41B C42B C43B C44B -2.2(9) . . . . ? C4B C42B C43B C44B 178.2(5) . . . . ? C42B C43B C44B C45B -0.2(10) . . . . ? C42B C43B C44B S4B -178.8(5) . . . . ? C43B C44B C45B C46B 1.4(10) . . . . ? S4B C44B C45B C46B 179.9(5) . . . . ? C44B C45B C46B C41B -0.2(10) . . . . ? C44B C45B C46B C3B -179.8(6) . . . . ? O4B C41B C46B C45B 179.9(6) . . . . ? C42B C41B C46B C45B -2.3(9) . . . . ? O4B C41B C46B C3B -0.5(9) . . . . ? C42B C41B C46B C3B 177.4(6) . . . . ? C32B C3B C46B C45B -91.2(8) . . . . ? C32B C3B C46B C41B 89.1(8) . . . . ? C43B C44B S4B O41B 61.3(7) . . . . ? C45B C44B S4B O41B -117.3(7) . . . . ? C43B C44B S4B O42B 178.9(6) . . . . ? C45B C44B S4B O42B 0.4(8) . . . . ? C43B C44B S4B O43B -58.1(6) . . . . ? C45B C44B S4B O43B 123.4(6) . . . . ? C43B C42B C4B C16B 90.6(7) . . . . ? C41B C42B C4B C16B -89.0(7) . . . . ? C15B C16B C4B C42B -93.3(7) . . . . ? C11B C16B C4B C42B 83.6(7) . . . . ? C11" P1 C111 C116 35.0(8) . . . . ? C131 P1 C111 C116 -80.6(7) . . . . ? C121 P1 C111 C116 160.2(7) . . . . ? C141 P1 C111 C116 41.7(8) . . . . ? C11" P1 C111 C112 -152.7(6) . . . . ? C131 P1 C111 C112 91.7(6) . . . . ? C121 P1 C111 C112 -27.6(7) . . . . ? C141 P1 C111 C112 -146.0(7) . . . . ? C116 C111 C112 C113 -2.7(11) . . . . ? P1 C111 C112 C113 -175.0(6) . . . . ? C111 C112 C113 C114 1.8(11) . . . . ? C112 C113 C114 C115 0.2(13) . . . . ? C113 C114 C115 C116 -1.4(15) . . . . ? C114 C115 C116 C111 0.5(16) . . . . ? C112 C111 C116 C115 1.5(14) . . . . ? P1 C111 C116 C115 174.1(8) . . . . ? C11" P1 C121 C126 -163.2(6) . . . . ? C111 P1 C121 C126 69.7(6) . . . . ? C131 P1 C121 C126 -49.9(6) . . . . ? C141 P1 C121 C126 -179.4(6) . . . . ? C11" P1 C121 C122 17.6(8) . . . . ? C111 P1 C121 C122 -109.5(7) . . . . ? C131 P1 C121 C122 130.8(6) . . . . ? C141 P1 C121 C122 1.4(8) . . . . ? C126 C121 C122 C123 -3.8(12) . . . . ? P1 C121 C122 C123 175.5(7) . . . . ? C121 C122 C123 C124 -0.6(13) . . . . ? C122 C123 C124 C125 4.7(13) . . . . ? C123 C124 C125 C126 -4.4(11) . . . . ? C124 C125 C126 C121 -0.1(10) . . . . ? C122 C121 C126 C125 4.2(11) . . . . ? P1 C121 C126 C125 -175.0(5) . . . . ? C11" P1 C131 C132 -97.4(7) . . . . ? C111 P1 C131 C132 24.7(7) . . . . ? C121 P1 C131 C132 144.7(6) . . . . ? C141 P1 C131 C132 -87.9(7) . . . . ? C11" P1 C131 C136 77.8(7) . . . . ? C111 P1 C131 C136 -160.1(5) . . . . ? C121 P1 C131 C136 -40.0(6) . . . . ? C141 P1 C131 C136 87.4(7) . . . . ? C136 C131 C132 C133 -2.0(10) . . . . ? P1 C131 C132 C133 173.2(5) . . . . ? C131 C132 C133 C134 2.0(11) . . . . ? C132 C133 C134 C135 -1.4(12) . . . . ? C133 C134 C135 C136 0.7(12) . . . . ? C134 C135 C136 C131 -0.7(11) . . . . ? C132 C131 C136 C135 1.3(10) . . . . ? P1 C131 C136 C135 -173.9(6) . . . . ? C11" P1 C141 C142 6(2) . . . . ? C111 P1 C141 C142 -149.4(6) . . . . ? C131 P1 C141 C142 -31.7(7) . . . . ? C121 P1 C141 C142 93.9(6) . . . . ? C11" P1 C141 C146 -170(3) . . . . ? C111 P1 C141 C146 34.3(7) . . . . ? C131 P1 C141 C146 151.9(6) . . . . ? C121 P1 C141 C146 -82.5(7) . . . . ? C146 C141 C142 C143 0.0 . . . . ? P1 C141 C142 C143 -176.5(9) . . . . ? C141 C142 C143 C144 0.0 . . . . ? C142 C143 C144 C145 0.0 . . . . ? C143 C144 C145 C146 0.0 . . . . ? C144 C145 C146 C141 0.0 . . . . ? C142 C141 C146 C145 0.0 . . . . ? P1 C141 C146 C145 176.2(9) . . . . ? C111 P1 C11" C16" 50.9(7) . . . . ? C131 P1 C11" C16" 169.7(5) . . . . ? C121 P1 C11" C16" -73.8(6) . . . . ? C141 P1 C11" C16" 25(2) . . . . ? C111 P1 C11" C12" -124.0(6) . . . . ? C131 P1 C11" C12" -5.1(7) . . . . ? C121 P1 C11" C12" 111.3(6) . . . . ? C141 P1 C11" C12" -150(3) . . . . ? C16" C11" C12" C13" 0.0 . . . . ? P1 C11" C12" C13" 174.7(9) . . . . ? C11" C12" C13" C14" 0.0 . . . . ? C12" C13" C14" C15" 0.0 . . . . ? C13" C14" C15" C16" 0.0 . . . . ? C14" C15" C16" C11" 0.0 . . . . ? C12" C11" C16" C15" 0.0 . . . . ? P1 C11" C16" C15" -175.1(9) . . . . ? C221 P2 C211 C216 149.1(7) . . . . ? C231 P2 C211 C216 -93.7(7) . . . . ? C241 P2 C211 C216 27.6(8) . . . . ? C221 P2 C211 C212 -31.8(7) . . . . ? C231 P2 C211 C212 85.4(7) . . . . ? C241 P2 C211 C212 -153.3(6) . . . . ? C216 C211 C212 C213 -1.2(12) . . . . ? P2 C211 C212 C213 179.7(6) . . . . ? C211 C212 C213 C214 2.2(13) . . . . ? C212 C213 C214 C215 -0.1(15) . . . . ? C213 C214 C215 C216 -2.9(15) . . . . ? C212 C211 C216 C215 -1.8(12) . . . . ? P2 C211 C216 C215 177.3(6) . . . . ? C214 C215 C216 C211 3.8(13) . . . . ? C231 P2 C221 C226 11.3(11) . . . . ? C241 P2 C221 C226 -108.9(10) . . . . ? C211 P2 C221 C226 129.9(10) . . . . ? C231 P2 C221 C222 -165.9(7) . . . . ? C241 P2 C221 C222 73.9(9) . . . . ? C211 P2 C221 C222 -47.4(9) . . . . ? C226 C221 C222 C223 3.7(16) . . . . ? P2 C221 C222 C223 -178.9(9) . . . . ? C221 C222 C223 C224 1(2) . . . . ? C222 C223 C224 C225 -6(3) . . . . ? C223 C224 C225 C226 7(3) . . . . ? C222 C221 C226 C225 -2.8(19) . . . . ? P2 C221 C226 C225 179.9(12) . . . . ? C224 C225 C226 C221 -2(2) . . . . ? C221 P2 C231 C232 88.9(7) . . . . ? C241 P2 C231 C232 -150.1(6) . . . . ? C211 P2 C231 C232 -28.2(7) . . . . ? C221 P2 C231 C236 -82.3(7) . . . . ? C241 P2 C231 C236 38.7(7) . . . . ? C211 P2 C231 C236 160.5(6) . . . . ? C236 C231 C232 C233 -0.1(11) . . . . ? P2 C231 C232 C233 -171.6(6) . . . . ? C231 C232 C233 C234 1.1(12) . . . . ? C232 C233 C234 C235 -1.5(12) . . . . ? C233 C234 C235 C236 0.8(13) . . . . ? C234 C235 C236 C231 0.3(13) . . . . ? C232 C231 C236 C235 -0.6(11) . . . . ? P2 C231 C236 C235 170.7(6) . . . . ? C221 P2 C241 C246 -28.0(8) . . . . ? C231 P2 C241 C246 -147.1(6) . . . . ? C211 P2 C241 C246 91.5(7) . . . . ? C221 P2 C241 C242 156.2(7) . . . . ? C231 P2 C241 C242 37.2(7) . . . . ? C211 P2 C241 C242 -84.2(7) . . . . ? C246 C241 C242 C243 0.3(12) . . . . ? P2 C241 C242 C243 176.1(6) . . . . ? C241 C242 C243 C244 1.3(12) . . . . ? C242 C243 C244 C245 -1.9(12) . . . . ? C243 C244 C245 C246 0.8(11) . . . . ? C242 C241 C246 C245 -1.4(11) . . . . ? P2 C241 C246 C245 -177.0(6) . . . . ? C244 C245 C246 C241 0.8(11) . . . . ? C31" P3 C311 C316 177.9(12) . . . . ? C341 P3 C311 C316 77.0(7) . . . . ? C331 P3 C311 C316 -40.0(7) . . . . ? C321 P3 C311 C316 -157.3(6) . . . . ? C31" P3 C311 C312 0.4(14) . . . . ? C341 P3 C311 C312 -100.5(7) . . . . ? C331 P3 C311 C312 142.5(7) . . . . ? C321 P3 C311 C312 25.2(8) . . . . ? C316 C311 C312 C313 0.2(12) . . . . ? P3 C311 C312 C313 177.7(6) . . . . ? C311 C312 C313 C314 -2.8(12) . . . . ? C312 C313 C314 C315 3.6(11) . . . . ? C313 C314 C315 C316 -2.0(10) . . . . ? C314 C315 C316 C311 -0.6(10) . . . . ? C312 C311 C316 C315 1.4(11) . . . . ? P3 C311 C316 C315 -176.2(5) . . . . ? C31" P3 C321 C322 47(2) . . . . ? C311 P3 C321 C322 -73.0(6) . . . . ? C341 P3 C321 C322 49.7(6) . . . . ? C331 P3 C321 C322 169.3(5) . . . . ? C31" P3 C321 C326 -133(2) . . . . ? C311 P3 C321 C326 107.5(6) . . . . ? C341 P3 C321 C326 -129.8(6) . . . . ? C331 P3 C321 C326 -10.1(7) . . . . ? C326 C321 C322 C323 0.0 . . . . ? P3 C321 C322 C323 -179.5(7) . . . . ? C321 C322 C323 C324 0.0 . . . . ? C322 C323 C324 C325 0.0 . . . . ? C323 C324 C325 C326 0.0 . . . . ? C324 C325 C326 C321 0.0 . . . . ? C322 C321 C326 C325 0.0 . . . . ? P3 C321 C326 C325 179.5(7) . . . . ? C311 P3 C31" C32" -55(2) . . . . ? C341 P3 C31" C32" 58.1(18) . . . . ? C331 P3 C31" C32" 167.7(16) . . . . ? C321 P3 C31" C32" -125(3) . . . . ? C311 P3 C31" C36" 120.1(14) . . . . ? C341 P3 C31" C36" -127.2(14) . . . . ? C331 P3 C31" C36" -17.6(17) . . . . ? C321 P3 C31" C36" 50(2) . . . . ? C36" C31" C32" C33" 0.0 . . . . ? P3 C31" C32" C33" 174(2) . . . . ? C31" C32" C33" C34" 0.0 . . . . ? C32" C33" C34" C35" 0.0 . . . . ? C33" C34" C35" C36" 0.0 . . . . ? C32" C31" C36" C35" 0.0 . . . . ? P3 C31" C36" C35" -175.4(19) . . . . ? C34" C35" C36" C31" 0.0 . . . . ? C31" P3 C331 C332 92.3(12) . . . . ? C311 P3 C331 C332 -48.7(7) . . . . ? C341 P3 C331 C332 -167.6(7) . . . . ? C321 P3 C331 C332 67.7(7) . . . . ? C31" P3 C331 C336 -89.1(11) . . . . ? C311 P3 C331 C336 129.9(6) . . . . ? C341 P3 C331 C336 11.0(7) . . . . ? C321 P3 C331 C336 -113.7(6) . . . . ? C336 C331 C332 C333 0.9(12) . . . . ? P3 C331 C332 C333 179.6(7) . . . . ? C331 C332 C333 C334 0.9(14) . . . . ? C332 C333 C334 C335 -2.1(14) . . . . ? C333 C334 C335 C336 1.4(13) . . . . ? C332 C331 C336 C335 -1.6(10) . . . . ? P3 C331 C336 C335 179.8(5) . . . . ? C334 C335 C336 C331 0.5(11) . . . . ? C31" P3 C341 C346 25.3(12) . . . . ? C311 P3 C341 C346 145.1(8) . . . . ? C331 P3 C341 C346 -96.6(9) . . . . ? C321 P3 C341 C346 24.0(10) . . . . ? C31" P3 C341 C342 -162.7(11) . . . . ? C311 P3 C341 C342 -43.0(8) . . . . ? C331 P3 C341 C342 75.4(8) . . . . ? C321 P3 C341 C342 -164.1(7) . . . . ? C346 C341 C342 C343 2.0(14) . . . . ? P3 C341 C342 C343 -170.1(7) . . . . ? C341 C342 C343 C344 -0.6(14) . . . . ? C342 C343 C344 C345 1.5(17) . . . . ? C343 C344 C345 C346 -4(2) . . . . ? C342 C341 C346 C345 -3.9(15) . . . . ? P3 C341 C346 C345 168.2(9) . . . . ? C344 C345 C346 C341 5(2) . . . . ? C441 P4 C411 C412 53.1(10) . . . . ? C421 P4 C411 C412 170.3(7) . . . . ? C431 P4 C411 C412 -68.7(10) . . . . ? C441 P4 C411 C416 -131.3(9) . . . . ? C421 P4 C411 C416 -14.1(10) . . . . ? C431 P4 C411 C416 107.0(9) . . . . ? C416 C411 C412 C413 0.0 . . . . ? P4 C411 C412 C413 175.7(11) . . . . ? C411 C412 C413 C414 -0.1 . . . . ? C412 C413 C414 C415 0.0 . . . . ? C413 C414 C415 C416 0.0 . . . . ? C414 C415 C416 C411 0.0 . . . . ? C412 C411 C416 C415 0.0 . . . . ? P4 C411 C416 C415 -175.7(11) . . . . ? C441 P4 C421 C422 56.3(7) . . . . ? C431 P4 C421 C422 -178.9(7) . . . . ? C411 P4 C421 C422 -62.4(7) . . . . ? C441 P4 C421 C426 -114.6(7) . . . . ? C431 P4 C421 C426 10.3(9) . . . . ? C411 P4 C421 C426 126.7(7) . . . . ? C426 C421 C422 C423 0.0 . . . . ? P4 C421 C422 C423 -171.1(7) . . . . ? C421 C422 C423 C424 0.0 . . . . ? C422 C423 C424 C425 0.0 . . . . ? C423 C424 C425 C426 0.0 . . . . ? C424 C425 C426 C421 0.0 . . . . ? C422 C421 C426 C425 0.0 . . . . ? P4 C421 C426 C425 170.7(7) . . . . ? C441 P4 C431 C432 -173.8(8) . . . . ? C421 P4 C431 C432 64.8(9) . . . . ? C411 P4 C431 C432 -54.4(10) . . . . ? C441 P4 C431 C436 4.2(11) . . . . ? C421 P4 C431 C436 -117.2(8) . . . . ? C411 P4 C431 C436 123.6(9) . . . . ? C436 C431 C432 C433 0.0 . . . . ? P4 C431 C432 C433 178.0(11) . . . . ? C431 C432 C433 C434 0.0 . . . . ? C432 C433 C434 C435 0.0 . . . . ? C433 C434 C435 C436 0.0 . . . . ? C434 C435 C436 C431 0.0 . . . . ? C432 C431 C436 C435 0.0 . . . . ? P4 C431 C436 C435 -178.0(11) . . . . ? C421 P4 C441 C442 -162.7(7) . . . . ? C431 P4 C441 C442 72.8(10) . . . . ? C411 P4 C441 C442 -44.0(9) . . . . ? C421 P4 C441 C446 25.6(9) . . . . ? C431 P4 C441 C446 -98.9(10) . . . . ? C411 P4 C441 C446 144.3(8) . . . . ? C446 C441 C442 C443 0.0 . . . . ? P4 C441 C442 C443 -171.7(11) . . . . ? C441 C442 C443 C444 0.0 . . . . ? C442 C443 C444 C445 0.0 . . . . ? C443 C444 C445 C446 0.0 . . . . ? C444 C445 C446 C441 0.0 . . . . ? C442 C441 C446 C445 0.0 . . . . ? P4 C441 C446 C445 171.6(11) . . . . ? O11 C11 C12 N13 -176.2(13) . . . . ? C22 C11 C12 N13 67.1(13) . . . . ? C32 C11 C12 N13 -58.8(14) . . . . ? C11 C12 N13 C14 119.7(11) . . . . ? C11 C12 N13 Co1 -5.2(14) . . . . ? N23 Co1 N13 C12 -43.8(10) . . . . ? N33 Co1 N13 C12 49.0(11) . . . . ? N26 Co1 N13 C12 -128.5(10) . . . . ? N16 Co1 N13 C12 141.9(11) . . . . ? N23 Co1 N13 C14 -170.2(9) . . . . ? N33 Co1 N13 C14 -77.4(9) . . . . ? N26 Co1 N13 C14 105.1(9) . . . . ? N16 Co1 N13 C14 15.5(9) . . . . ? C12 N13 C14 C15 -172.4(10) . . . . ? Co1 N13 C14 C15 -43.6(11) . . . . ? N13 C14 C15 N16 60.4(12) . . . . ? C14 C15 N16 C17 -177.0(10) . . . . ? C14 C15 N16 Co1 -47.1(10) . . . . ? N13 Co1 N16 C15 17.9(9) . . . . ? N33 Co1 N16 C15 111.1(8) . . . . ? N26 Co1 N16 C15 -76.6(9) . . . . ? N36 Co1 N16 C15 -164.3(8) . . . . ? N13 Co1 N16 C17 144.6(10) . . . . ? N33 Co1 N16 C17 -122.3(10) . . . . ? N26 Co1 N16 C17 50.0(10) . . . . ? N36 Co1 N16 C17 -37.6(10) . . . . ? C15 N16 C17 C18 112.2(11) . . . . ? Co1 N16 C17 C18 -10.3(14) . . . . ? O11 C11 C22 N23 179.9(13) . . . . ? C12 C11 C22 N23 -59.5(13) . . . . ? C32 C11 C22 N23 66.5(14) . . . . ? C11 C22 N23 C24 122.2(11) . . . . ? C11 C22 N23 Co1 -7.2(15) . . . . ? N13 Co1 N23 C22 50.8(11) . . . . ? N33 Co1 N23 C22 -42.5(11) . . . . ? N26 Co1 N23 C22 145.3(11) . . . . ? N36 Co1 N23 C22 -127.3(11) . . . . ? N13 Co1 N23 C24 -83.9(9) . . . . ? N33 Co1 N23 C24 -177.2(9) . . . . ? N26 Co1 N23 C24 10.6(9) . . . . ? N36 Co1 N23 C24 98.0(9) . . . . ? C22 N23 C24 C25 -172.2(11) . . . . ? Co1 N23 C24 C25 -38.8(13) . . . . ? N23 C24 C25 N26 51.3(14) . . . . ? C24 C25 N26 C27 -173.1(10) . . . . ? C24 C25 N26 Co1 -40.6(12) . . . . ? N13 Co1 N26 C25 109.5(10) . . . . ? N23 Co1 N26 C25 19.0(10) . . . . ? N16 Co1 N26 C25 -164.2(10) . . . . ? N36 Co1 N26 C25 -73.7(10) . . . . ? N13 Co1 N26 C27 -124.7(10) . . . . ? N23 Co1 N26 C27 144.8(11) . . . . ? N16 Co1 N26 C27 -38.3(10) . . . . ? N36 Co1 N26 C27 52.1(11) . . . . ? C25 N26 C27 C18 117.4(11) . . . . ? Co1 N26 C27 C18 -11.5(14) . . . . ? O11 C11 C32 N33 -171.6(13) . . . . ? C22 C11 C32 N33 -58.7(14) . . . . ? C12 C11 C32 N33 67.4(14) . . . . ? C11 C32 N33 C34 115.2(12) . . . . ? C11 C32 N33 Co1 -6.7(15) . . . . ? N13 Co1 N33 C32 -41.9(11) . . . . ? N23 Co1 N33 C32 49.2(11) . . . . ? N16 Co1 N33 C32 -128.5(10) . . . . ? N36 Co1 N33 C32 141.3(11) . . . . ? N13 Co1 N33 C34 -164.7(10) . . . . ? N23 Co1 N33 C34 -73.6(11) . . . . ? N16 Co1 N33 C34 108.8(11) . . . . ? N36 Co1 N33 C34 18.6(11) . . . . ? C32 N33 C34 C35 -169.4(11) . . . . ? Co1 N33 C34 C35 -44.9(13) . . . . ? N33 C34 C35 N36 54.9(14) . . . . ? C34 C35 N36 C37 -172.7(10) . . . . ? C34 C35 N36 Co1 -39.7(12) . . . . ? N23 Co1 N36 C35 105.6(10) . . . . ? N33 Co1 N36 C35 13.0(10) . . . . ? N26 Co1 N36 C35 -169.9(10) . . . . ? N16 Co1 N36 C35 -80.0(10) . . . . ? N23 Co1 N36 C37 -127.5(11) . . . . ? N33 Co1 N36 C37 139.9(12) . . . . ? N26 Co1 N36 C37 -43.0(11) . . . . ? N16 Co1 N36 C37 46.9(11) . . . . ? C35 N36 C37 C18 122.0(10) . . . . ? Co1 N36 C37 C18 -5.5(15) . . . . ? N36 C37 C18 N19 -176.8(11) . . . . ? N36 C37 C18 C27 65.7(12) . . . . ? N36 C37 C18 C17 -59.5(13) . . . . ? N26 C27 C18 N19 -170.9(10) . . . . ? N26 C27 C18 C37 -56.1(13) . . . . ? N26 C27 C18 C17 69.1(12) . . . . ? N16 C17 C18 N19 -176.3(11) . . . . ? N16 C17 C18 C37 69.2(12) . . . . ? N16 C17 C18 C27 -56.5(13) . . . . ? C37 C18 N19 O12 83.5(9) . . . . ? C27 C18 N19 O12 -156.6(9) . . . . ? C17 C18 N19 O12 -35.3(9) . . . . ? C37 C18 N19 O13 -96.5(9) . . . . ? C27 C18 N19 O13 23.3(9) . . . . ? C17 C18 N19 O13 144.7(9) . . . . ? O11' C11' C12' N13' -173.8(10) . . . . ? C32' C11' C12' N13' -60.9(10) . . . . ? C22' C11' C12' N13' 62.3(10) . . . . ? C11' C12' N13' C14' -126.2(9) . . . . ? C11' C12' N13' Co1' 0.3(11) . . . . ? N36' Co1' N13' C12' 130.6(8) . . . . ? N33' Co1' N13' C12' 43.6(8) . . . . ? N16' Co1' N13' C12' -138.5(8) . . . . ? N23' Co1' N13' C12' -45.1(8) . . . . ? N36' Co1' N13' C14' -98.7(8) . . . . ? N33' Co1' N13' C14' 174.4(8) . . . . ? N16' Co1' N13' C14' -7.7(8) . . . . ? N23' Co1' N13' C14' 85.6(8) . . . . ? C12' N13' C14' C15' 170.6(10) . . . . ? Co1' N13' C14' C15' 37.9(12) . . . . ? N13' C14' C15' N16' -55.2(13) . . . . ? C14' C15' N16' C17' 174.0(9) . . . . ? C14' C15' N16' Co1' 46.8(10) . . . . ? N26' Co1' N16' C15' 161.2(8) . . . . ? N36' Co1' N16' C15' 68.5(8) . . . . ? N23' Co1' N16' C15' -112.1(8) . . . . ? N13' Co1' N16' C15' -24.4(8) . . . . ? N26' Co1' N16' C17' 39.4(7) . . . . ? N36' Co1' N16' C17' -53.3(7) . . . . ? N23' Co1' N16' C17' 126.1(7) . . . . ? N13' Co1' N16' C17' -146.2(8) . . . . ? C15' N16' C17' C18' -110.5(9) . . . . ? Co1' N16' C17' C18' 14.0(10) . . . . ? O11' C11' C22' N23' 179.7(9) . . . . ? C32' C11' C22' N23' 61.0(10) . . . . ? C12' C11' C22' N23' -62.0(10) . . . . ? C11' C22' N23' C24' -126.9(11) . . . . ? C11' C22' N23' Co1' -0.6(11) . . . . ? N26' Co1' N23' C22' -138.3(8) . . . . ? N33' Co1' N23' C22' -44.3(8) . . . . ? N16' Co1' N23' C22' 130.3(7) . . . . ? N13' Co1' N23' C22' 45.7(7) . . . . ? N26' Co1' N23' C24' -15.4(9) . . . . ? N33' Co1' N23' C24' 78.6(9) . . . . ? N16' Co1' N23' C24' -106.8(9) . . . . ? N13' Co1' N23' C24' 168.7(9) . . . . ? C22' N23' C24' C25' 170.2(10) . . . . ? Co1' N23' C24' C25' 39.0(13) . . . . ? N23' C24' C25' N26' -56.0(15) . . . . ? C24' C25' N26' C27' 176.2(10) . . . . ? C24' C25' N26' Co1' 45.2(12) . . . . ? N36' Co1' N26' C25' 168.8(8) . . . . ? N33' Co1' N26' C25' -104.1(8) . . . . ? N16' Co1' N26' C25' 77.5(8) . . . . ? N23' Co1' N26' C25' -15.6(8) . . . . ? N36' Co1' N26' C27' 34.4(7) . . . . ? N33' Co1' N26' C27' 121.5(7) . . . . ? N16' Co1' N26' C27' -56.9(7) . . . . ? N23' Co1' N26' C27' -150.0(7) . . . . ? C25' N26' C27' C18' -107.4(10) . . . . ? Co1' N26' C27' C18' 18.5(10) . . . . ? O11' C11' C32' N33' 175.7(10) . . . . ? C12' C11' C32' N33' 62.6(11) . . . . ? C22' C11' C32' N33' -60.1(11) . . . . ? C11' C32' N33' C34' -128.2(8) . . . . ? C11' C32' N33' Co1' -2.1(11) . . . . ? N26' Co1' N33' C32' 131.9(8) . . . . ? N36' Co1' N33' C32' -135.7(8) . . . . ? N23' Co1' N33' C32' 45.3(8) . . . . ? N13' Co1' N33' C32' -42.7(8) . . . . ? N26' Co1' N33' C34' -100.5(7) . . . . ? N36' Co1' N33' C34' -8.1(7) . . . . ? N23' Co1' N33' C34' 173.0(7) . . . . ? N13' Co1' N33' C34' 85.0(8) . . . . ? C32' N33' C34' C35' 166.2(8) . . . . ? Co1' N33' C34' C35' 34.5(10) . . . . ? N33' C34' C35' N36' -52.0(11) . . . . ? C34' C35' N36' C37' 175.0(8) . . . . ? C34' C35' N36' Co1' 43.9(9) . . . . ? N26' Co1' N36' C35' 72.8(7) . . . . ? N33' Co1' N36' C35' -21.0(7) . . . . ? N16' Co1' N36' C35' 164.4(7) . . . . ? N13' Co1' N36' C35' -110.8(7) . . . . ? N26' Co1' N36' C37' -54.4(8) . . . . ? N33' Co1' N36' C37' -148.2(8) . . . . ? N16' Co1' N36' C37' 37.2(8) . . . . ? N13' Co1' N36' C37' 122.0(8) . . . . ? C35' N36' C37' C18' -110.0(9) . . . . ? Co1' N36' C37' C18' 15.6(10) . . . . ? N26' C27' C18' N19' 170.0(8) . . . . ? N26' C27' C18' C17' 51.6(10) . . . . ? N26' C27' C18' C37' -75.6(9) . . . . ? N16' C17' C18' N19' 175.6(8) . . . . ? N16' C17' C18' C27' -70.4(9) . . . . ? N16' C17' C18' C37' 57.0(10) . . . . ? N36' C37' C18' N19' 165.2(8) . . . . ? N36' C37' C18' C27' 53.2(10) . . . . ? N36' C37' C18' C17' -74.2(9) . . . . ? C27' C18' N19' O12' -107.8(6) . . . . ? C17' C18' N19' O12' 12.1(7) . . . . ? C37' C18' N19' O12' 133.8(6) . . . . ? C27' C18' N19' O13' 72.0(6) . . . . ? C17' C18' N19' O13' -168.1(7) . . . . ? C37' C18' N19' O13' -46.4(7) . . . . ? O21 C41 C42 N43 166.8(14) . . . . ? C52 C41 C42 N43 54.2(15) . . . . ? C62 C41 C42 N43 -71.5(14) . . . . ? C41 C42 N43 C44 -101.0(13) . . . . ? C41 C42 N43 Co2 15.1(14) . . . . ? N63 Co2 N43 C42 38.4(11) . . . . ? N53 Co2 N43 C42 -54.7(11) . . . . ? N46 Co2 N43 C42 -149.9(11) . . . . ? N66 Co2 N43 C42 123.2(10) . . . . ? N56 Co2 N43 C42 -111(2) . . . . ? N63 Co2 N43 C44 164.9(8) . . . . ? N53 Co2 N43 C44 71.9(9) . . . . ? N46 Co2 N43 C44 -23.3(9) . . . . ? N66 Co2 N43 C44 -110.3(8) . . . . ? N56 Co2 N43 C44 16(3) . . . . ? C42 N43 C44 C45 178.3(12) . . . . ? Co2 N43 C44 C45 54.9(14) . . . . ? N43 C44 C45 N46 -56.7(16) . . . . ? C44 C45 N46 C47 154.4(11) . . . . ? C44 C45 N46 Co2 32.1(15) . . . . ? N43 Co2 N46 C45 -4.4(12) . . . . ? N53 Co2 N46 C45 -98.0(13) . . . . ? N66 Co2 N46 C45 96.0(13) . . . . ? N56 Co2 N46 C45 -177.0(12) . . . . ? N43 Co2 N46 C47 -116.1(11) . . . . ? N53 Co2 N46 C47 150.4(11) . . . . ? N66 Co2 N46 C47 -15.6(11) . . . . ? N56 Co2 N46 C47 71.3(10) . . . . ? C45 N46 C47 C48 -165.2(9) . . . . ? Co2 N46 C47 C48 -43.3(12) . . . . ? O21 C41 C52 N53 164.0(15) . . . . ? C62 C41 C52 N53 47.8(16) . . . . ? C42 C41 C52 N53 -77.2(14) . . . . ? C41 C52 N53 C54 -90.8(14) . . . . ? C41 C52 N53 Co2 19.6(16) . . . . ? N43 Co2 N53 C52 35.9(12) . . . . ? N63 Co2 N53 C52 -60.8(12) . . . . ? N46 Co2 N53 C52 122.1(12) . . . . ? N66 Co2 N53 C52 -136(2) . . . . ? N56 Co2 N53 C52 -154.0(13) . . . . ? N43 Co2 N53 C54 144.0(10) . . . . ? N63 Co2 N53 C54 47.3(11) . . . . ? N46 Co2 N53 C54 -129.8(11) . . . . ? N66 Co2 N53 C54 -27(3) . . . . ? N56 Co2 N53 C54 -45.9(10) . . . . ? C52 N53 C54 C55 -175.3(13) . . . . ? Co2 N53 C54 C55 69.2(13) . . . . ? N53 C54 C55 N56 -64.2(17) . . . . ? C54 C55 N56 C57 168.6(13) . . . . ? C54 C55 N56 Co2 33.8(17) . . . . ? N43 Co2 N56 C55 66(3) . . . . ? N63 Co2 N56 C55 -83.6(11) . . . . ? N53 Co2 N56 C55 8.4(11) . . . . ? N46 Co2 N56 C55 104.9(11) . . . . ? N66 Co2 N56 C55 -167.1(11) . . . . ? N43 Co2 N56 C57 -72(2) . . . . ? N63 Co2 N56 C57 138.8(9) . . . . ? N53 Co2 N56 C57 -129.3(10) . . . . ? N46 Co2 N56 C57 -32.8(9) . . . . ? N66 Co2 N56 C57 55.2(9) . . . . ? C55 N56 C57 C48 -158.2(12) . . . . ? Co2 N56 C57 C48 -27.5(12) . . . . ? O21 C41 C62 N63 -179.5(14) . . . . ? C52 C41 C62 N63 -67.5(15) . . . . ? C42 C41 C62 N63 57.3(15) . . . . ? C41 C62 N63 C64 -106.8(13) . . . . ? C41 C62 N63 Co2 9.2(15) . . . . ? N43 Co2 N63 C62 -49.9(11) . . . . ? N53 Co2 N63 C62 44.3(11) . . . . ? N66 Co2 N63 C62 -149.6(11) . . . . ? N56 Co2 N63 C62 124.1(10) . . . . ? N43 Co2 N63 C64 64.8(10) . . . . ? N53 Co2 N63 C64 159.1(10) . . . . ? N66 Co2 N63 C64 -34.8(10) . . . . ? N56 Co2 N63 C64 -121.2(10) . . . . ? C62 N63 C64 C65 170.4(11) . . . . ? Co2 N63 C64 C65 53.5(13) . . . . ? N63 C64 C65 N66 -49.3(15) . . . . ? C64 C65 N66 C67 161.3(11) . . . . ? C64 C65 N66 Co2 24.3(15) . . . . ? N43 Co2 N66 C65 -88.4(10) . . . . ? N63 Co2 N66 C65 7.1(10) . . . . ? N53 Co2 N66 C65 83(3) . . . . ? N46 Co2 N66 C65 -173.8(11) . . . . ? N56 Co2 N66 C65 101.1(10) . . . . ? N43 Co2 N66 C67 144.7(11) . . . . ? N63 Co2 N66 C67 -119.7(12) . . . . ? N53 Co2 N66 C67 -44(3) . . . . ? N46 Co2 N66 C67 59.4(11) . . . . ? N56 Co2 N66 C67 -25.8(11) . . . . ? C65 N66 C67 C48 -159.6(9) . . . . ? Co2 N66 C67 C48 -32.2(13) . . . . ? N56 C57 C48 N49 -164.9(9) . . . . ? N56 C57 C48 C47 74.0(10) . . . . ? N56 C57 C48 C67 -49.2(11) . . . . ? N46 C47 C48 N49 -152.1(9) . . . . ? N46 C47 C48 C57 -34.2(10) . . . . ? N46 C47 C48 C67 88.7(10) . . . . ? N66 C67 C48 N49 -167.0(9) . . . . ? N66 C67 C48 C57 78.1(10) . . . . ? N66 C67 C48 C47 -45.4(10) . . . . ? C57 C48 N49 O22 -81.4(8) . . . . ? C47 C48 N49 O22 39.7(8) . . . . ? C67 C48 N49 O22 160.9(8) . . . . ? C57 C48 N49 O23 98.5(8) . . . . ? C47 C48 N49 O23 -140.4(7) . . . . ? C67 C48 N49 O23 -19.1(8) . . . . ? O21' C41' C42' N43' -170.0(14) . . . . ? C62' C41' C42' N43' -53.6(14) . . . . ? C52' C41' C42' N43' 67.2(13) . . . . ? C41' C42' N43' C44' 114.0(12) . . . . ? C41' C42' N43' Co2' -14.3(16) . . . . ? N56' Co2' N43' C42' -122.6(11) . . . . ? N46' Co2' N43' C42' 146.8(12) . . . . ? N66' Co2' N43' C42' 74(3) . . . . ? N53' Co2' N43' C42' -34.6(11) . . . . ? N63' Co2' N43' C42' 51.0(11) . . . . ? N56' Co2' N43' C44' 112.3(10) . . . . ? N46' Co2' N43' C44' 21.6(9) . . . . ? N66' Co2' N43' C44' -51(3) . . . . ? N53' Co2' N43' C44' -159.7(10) . . . . ? N63' Co2' N43' C44' -74.1(10) . . . . ? C42' N43' C44' C45' -179.5(11) . . . . ? Co2' N43' C44' C45' -46.4(12) . . . . ? N43' C44' C45' N46' 57.7(14) . . . . ? C44' C45' N46' C47' -146.6(17) . . . . ? C44' C45' N46' Co2' -44.9(14) . . . . ? N56' Co2' N46' C45' -84.8(10) . . . . ? N66' Co2' N46' C45' -179.6(9) . . . . ? N43' Co2' N46' C45' 10.4(9) . . . . ? N63' Co2' N46' C45' 94.4(9) . . . . ? N56' Co2' N46' C47' 9.2(12) . . . . ? N66' Co2' N46' C47' -85.6(11) . . . . ? N43' Co2' N46' C47' 104.4(11) . . . . ? N63' Co2' N46' C47' -171.5(11) . . . . ? C45' N46' C47' C48' 165.6(18) . . . . ? Co2' N46' C47' C48' 59(2) . . . . ? O21' C41' C52' N53' -179.8(14) . . . . ? C62' C41' C52' N53' 67.8(14) . . . . ? C42' C41' C52' N53' -53.1(14) . . . . ? C41' C52' N53' C54' 108.5(12) . . . . ? C41' C52' N53' Co2' -10.6(17) . . . . ? N56' Co2' N53' C52' 142.9(12) . . . . ? N66' Co2' N53' C52' -122.5(12) . . . . ? N43' Co2' N53' C52' 47.5(12) . . . . ? N63' Co2' N53' C52' -37.3(12) . . . . ? N56' Co2' N53' C54' 16.7(9) . . . . ? N66' Co2' N53' C54' 111.4(8) . . . . ? N43' Co2' N53' C54' -78.7(8) . . . . ? N63' Co2' N53' C54' -163.4(8) . . . . ? C52' N53' C54' C55' -178.3(11) . . . . ? Co2' N53' C54' C55' -48.6(11) . . . . ? N53' C54' C55' N56' 61.0(13) . . . . ? C54' C55' N56' C57' -162.6(15) . . . . ? C54' C55' N56' Co2' -43.5(13) . . . . ? N46' Co2' N56' C55' -173.8(10) . . . . ? N66' Co2' N56' C55' -80.7(11) . . . . ? N43' Co2' N56' C55' 102.3(10) . . . . ? N53' Co2' N56' C55' 14.6(11) . . . . ? N46' Co2' N56' C57' -73.8(13) . . . . ? N66' Co2' N56' C57' 19.3(14) . . . . ? N43' Co2' N56' C57' -157.7(13) . . . . ? N53' Co2' N56' C57' 114.6(14) . . . . ? C55' N56' C57' C48' 161.1(14) . . . . ? Co2' N56' C57' C48' 49.1(18) . . . . ? O21' C41' C62' N63' -169.7(15) . . . . ? C52' C41' C62' N63' -53.9(14) . . . . ? C42' C41' C62' N63' 66.7(14) . . . . ? C41' C62' N63' C64' 112.8(13) . . . . ? C41' C62' N63' Co2' -11.4(17) . . . . ? N46' Co2' N63' C62' -121.3(13) . . . . ? N66' Co2' N63' C62' 146.1(13) . . . . ? N43' Co2' N63' C62' -38.0(13) . . . . ? N53' Co2' N63' C62' 50.3(13) . . . . ? N46' Co2' N63' C64' 108.5(10) . . . . ? N66' Co2' N63' C64' 15.9(11) . . . . ? N43' Co2' N63' C64' -168.2(10) . . . . ? N53' Co2' N63' C64' -80.0(10) . . . . ? C62' N63' C64' C65' 177.8(13) . . . . ? Co2' N63' C64' C65' -47.3(15) . . . . ? N63' C64' C65' N66' 58.2(17) . . . . ? C64' C65' N66' C67' -147.5(15) . . . . ? C64' C65' N66' Co2' -41.9(16) . . . . ? N56' Co2' N66' C65' -171.6(13) . . . . ? N46' Co2' N66' C65' -80.2(13) . . . . ? N43' Co2' N66' C65' -8(4) . . . . ? N53' Co2' N66' C65' 99.7(13) . . . . ? N63' Co2' N66' C65' 14.8(13) . . . . ? N56' Co2' N66' C67' -61.9(11) . . . . ? N46' Co2' N66' C67' 29.5(11) . . . . ? N43' Co2' N66' C67' 101(3) . . . . ? N53' Co2' N66' C67' -150.6(11) . . . . ? N63' Co2' N66' C67' 124.5(11) . . . . ? C65' N66' C67' C48' 160.1(15) . . . . ? Co2' N66' C67' C48' 43.7(18) . . . . ? N56' C57' C48' N49' 154.3(16) . . . . ? N56' C57' C48' C47' 34(2) . . . . ? N56' C57' C48' C67' -85.8(14) . . . . ? N46' C47' C48' N49' 146.0(18) . . . . ? N46' C47' C48' C57' -104.8(15) . . . . ? N46' C47' C48' C67' 15(2) . . . . ? N66' C67' C48' N49' 145.5(18) . . . . ? N66' C67' C48' C57' 37(2) . . . . ? N66' C67' C48' C47' -83.6(17) . . . . ? C57' C48' N49' O23' 127.6(13) . . . . ? C47' C48' N49' O23' -115.9(15) . . . . ? C67' C48' N49' O23' 12.1(13) . . . . ? C57' C48' N49' O22' -52.3(13) . . . . ? C47' C48' N49' O22' 64.1(15) . . . . ? C67' C48' N49' O22' -167.8(13) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1A H1AC O2A 0.85 2.05 2.859(6) 158.8 . O1A H1AD O4A 0.85 1.70 2.538(7) 168.6 . O2A H2AC O3A 0.85 2.20 2.919(6) 141.6 . O2A H2AD O1A 0.85 2.15 2.859(6) 140.1 . O3A H3AC O4A 0.85 1.66 2.498(6) 168.5 . O3A H3AD O2A 0.85 2.09 2.919(6) 164.0 . O4A H4AC O1A 0.85 1.72 2.538(7) 161.5 . O4A H4AD O3A 0.85 1.68 2.498(6) 162.2 . O1B H1BC O2B 0.85 2.16 2.998(6) 168.2 . O1B H1BD O4B 0.85 1.72 2.549(6) 165.4 . O2B H2BC O3B 0.85 2.14 2.834(6) 138.4 . O2B H2BD O1B 0.85 2.26 2.998(6) 145.7 . O3B H3BC O4B 0.85 1.68 2.513(6) 166.6 . O3B H3BD O2B 0.85 2.03 2.834(6) 158.7 . O4B H4BC O1B 0.85 1.71 2.549(6) 166.8 . O4B H4BD O3B 0.85 1.69 2.513(6) 160.8 . N13 H13C O22A 0.93 1.88 2.766(13) 157.7 . N16 H16A O43A 0.93 2.02 2.906(12) 158.3 . N23 H23C O12B 0.93 2.23 3.133(14) 165.1 1_655 N26 H26A O23A 0.93 2.14 3.007(13) 154.0 . N33 H33C O41A 0.93 2.30 3.064(13) 138.6 . N33 H33C O43A 0.93 2.36 3.169(15) 145.4 . N36 H36A O11B 0.93 1.97 2.818(14) 151.0 1_655 N36 H36A O12B 0.93 2.66 3.462(15) 145.2 1_655 O11 H11 O13A 0.85 1.54 2.37(2) 166.2 . N13' H13D O43A 0.93 2.30 3.221(11) 168.9 . N16' H16B O23A 0.93 1.98 2.778(10) 142.4 . N16' H16B O22A 0.93 2.62 3.493(10) 156.9 . N23' H23D O22A 0.93 1.91 2.807(9) 162.1 . N26' H26B O11B 0.93 1.74 2.585(9) 150.1 1_655 N33' H33D O12B 0.93 2.00 2.869(9) 154.9 1_655 N36' H36B O43A 0.93 2.00 2.871(10) 154.6 . O11' H11' O16A 0.85 1.86 2.701(15) 170.7 . N43 H43C O23B 0.93 2.14 3.039(14) 161.4 . N46 H46A O03W 0.93 1.98 2.793(19) 145.6 . N53 H53A O43B 0.93 1.79 2.698(16) 165.9 . N56 H56A O32A 0.93 1.89 2.692(14) 142.6 . N63 H63A O31A 0.93 2.19 3.107(15) 170.1 . N66 H66A O22B 0.93 2.00 2.931(16) 174.4 . O21 H21 O33B 0.85 2.06 2.902(17) 170.0 . O21 H21 O31B 0.85 2.54 3.134(15) 127.6 . N43' H43D O43B 0.93 2.29 3.213(14) 170.7 . N46' H46B O22B 0.93 1.91 2.791(13) 158.1 . N53' H53B O34A 0.93 1.73 2.635(15) 164.8 . N56' H56B O03W 0.93 2.05 2.722(16) 128.3 . N56' H56B O43B 0.93 2.19 2.967(17) 140.8 . N63' H63B O23B 0.93 1.98 2.807(14) 147.8 . N66' H66B O35A 0.93 1.93 2.740(15) 144.1 . N66' H66B O34A 0.93 2.42 3.171(18) 138.3 . O21' H21' O33B 0.85 1.65 2.483(16) 167.2 . O01W H01X O4A 0.85 1.92 2.772(6) 179.6 . O01W H01Y O4B 0.85 1.87 2.721(6) 179.7 2_566 O02W H02X O23A 0.85 2.06 2.912(7) 178.1 . O02W H02Y O33A 0.85 1.93 2.766(9) 167.8 . O02W H02Y O36A 0.85 2.18 3.013(9) 165.5 . O03W H03X O12B 0.85 2.09 2.861(11) 150.0 . O03W H03Y O43B 0.85 2.16 2.929(11) 150.0 . O04W H04X O42B 0.85 1.95 2.784(18) 167.6 . O04W H04Y O43B 0.85 2.59 3.426(17) 168.1 2_566 O05W H05X O21B 0.85 2.31 3.146(19) 169.8 . O05W H05Y O14W 0.85 1.53 2.03(3) 114.0 2_557 O06W H06X O42A 0.85 1.95 2.77(2) 163.9 2_566 O06W H06Y O03W 0.85 1.82 2.65(3) 164.0 . O07W H07X O13A 0.85 2.12 2.95(2) 165.8 . O07W H07Y O31B 0.85 2.19 3.039(16) 177.8 2_666 O08W H08X O32B 0.85 2.14 2.97(2) 165.8 . O08W H08Y O05W 0.85 2.31 3.14(3) 164.7 2_557 O09W H09X O41A 0.85 1.95 2.79(2) 168.3 . O09W H09Y O07W 0.85 2.17 3.01(3) 168.8 . O10W H10X O21 0.85 2.08 2.915(19) 168.9 . O10W H10Y O42B 0.85 2.67 3.509(15) 170.5 . O11W H11X O31B 0.85 1.68 2.48(2) 156.1 . O11W H11Y O21' 0.85 1.63 2.45(2) 159.3 . O12W H12X O41A 0.85 2.05 2.89(2) 176.2 . O12W H12Y O43A 0.85 2.21 3.05(2) 172.5 2_666 O13W H13X O15A 0.85 2.02 2.864(15) 169.8 . O13W H13Y O10W 0.85 1.88 2.716(17) 169.5 2_666 _diffrn_measured_fraction_theta_max 0.851 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.130 _refine_diff_density_min -0.940 _refine_diff_density_rms 0.109 # Attachment '090722b.cif' data_090722b _database_code_depnum_ccdc_archive 'CCDC 809412' #TrackingRef '090722b.cif' _audit_creation_date 2010-02-18T13:20:04-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_sum 'C92 H115 Cl2 Co N6 O27 P2 S4' _chemical_formula_moiety ; C28 H19 O16 S4, C14 H30 Cl2 Co N6, 2(C25 H22 P), 11(H2O) ; _chemical_formula_weight 2056.91 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall -P_2yn loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 25.9289(5) _cell_length_b 14.8497(3) _cell_length_c 27.6134(6) _cell_angle_alpha 90 _cell_angle_beta 96.836(2) _cell_angle_gamma 90 _cell_volume 10556.6(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 21351 _cell_measurement_theta_min 3.5956 _cell_measurement_theta_max 29.2715 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description plate _exptl_crystal_colour pale_yellow _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.13 _exptl_crystal_density_diffrn 1.294 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4320 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.396 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.94349 _exptl_absorpt_correction_T_max 1 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_detector_area_resol_mean 10.4738 _diffrn_orient_matrix_ub_11 0.0215116993 _diffrn_orient_matrix_ub_12 0.0060117031 _diffrn_orient_matrix_ub_13 -0.0132776845 _diffrn_orient_matrix_ub_21 0.0166586475 _diffrn_orient_matrix_ub_22 0.0039243229 _diffrn_orient_matrix_ub_23 0.0221901215 _diffrn_orient_matrix_ub_31 0.0041164141 _diffrn_orient_matrix_ub_32 -0.0472213656 _diffrn_orient_matrix_ub_33 0.00016466 _diffrn_measurement_device_type 'Oxford Diffraction, Ruby, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_reflns_av_R_equivalents 0.0513 _diffrn_reflns_av_unetI/netI 0.1017 _diffrn_reflns_number 95106 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 3.6 _diffrn_reflns_theta_max 29.35 _diffrn_reflns_theta_full 27.5 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.908 _reflns_number_total 26352 _reflns_number_gt 12651 _reflns_threshold_expression >2\s(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'OrtepII (Johnson, C. K. (1976)' _computing_publication_material 'WinGX Farrugia, L. J. (1999)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^ > 2\s(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. One SO3 group on the calixarene was modelled as being disordered over two sets of sites with occupancies set at 0.5 after trial refinement. Geometries of the disordered atoms were restrained to ideal values. Solvent atoms were modelled as oxygen atoms of water molecules and assigned occupancies of either 1.0 or 0.5 after trial refinement. Water molecule hydrogen atoms were not located with sufficient confidence to be included in the model. Remaining electron density could not be modelled sensibly was effectively removed by the use of the program Squeeze [Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13]. Hydroxyl hydrogen atoms were located and refined with restrained geometries. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 26352 _refine_ls_number_parameters 1271 _refine_ls_number_restraints 200 _refine_ls_R_factor_all 0.1892 _refine_ls_R_factor_gt 0.1172 _refine_ls_wR_factor_ref 0.3626 _refine_ls_wR_factor_gt 0.3335 _refine_ls_goodness_of_fit_ref 1.107 _refine_ls_restrained_S_all 1.118 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 1.833 _refine_diff_density_min -1.66 _refine_diff_density_rms 0.131 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Co1 Co 0.37350(3) 0.63250(7) 0.35385(3) 0.0560(3) Uani 1 1 d . . . Cl1 Cl 0.25174(8) 0.65493(15) 0.47124(8) 0.0814(6) Uani 1 1 d . . . C1 C 0.2977(3) 0.6463(5) 0.4272(3) 0.0571(14) Uani 1 1 d U . . C2A C 0.3492(3) 0.6186(6) 0.4583(3) 0.082(2) Uani 1 1 d U . . H2A1 H 0.3624 0.6693 0.4796 0.099 Uiso 1 1 calc R . . H2A2 H 0.343 0.5666 0.4793 0.099 Uiso 1 1 calc R . . N3A N 0.3880(3) 0.5944(5) 0.4250(3) 0.094(2) Uani 1 1 d U . . H3A H 0.4196 0.6198 0.4375 0.112 Uiso 1 1 calc R . . C4A C 0.3952(5) 0.4889(9) 0.4256(5) 0.135(3) Uani 1 1 d U . . H4A1 H 0.4085 0.4672 0.4586 0.163 Uiso 1 1 calc R . . H4A2 H 0.362 0.4579 0.4146 0.163 Uiso 1 1 calc R . . C5A C 0.4346(5) 0.4738(9) 0.3899(5) 0.143(3) Uani 1 1 d U . . H5A1 H 0.441 0.4087 0.3857 0.171 Uiso 1 1 calc R . . H5A2 H 0.4679 0.5038 0.4014 0.171 Uiso 1 1 calc R . . N6A N 0.4091(3) 0.5170(7) 0.3405(3) 0.117(2) Uani 1 1 d U . . H6A H 0.3824 0.4779 0.3292 0.141 Uiso 1 1 calc R . . C7A C 0.4466(4) 0.5122(9) 0.3031(4) 0.128(3) Uani 1 1 d DU . . H7A1 H 0.434 0.4692 0.2769 0.153 Uiso 1 1 calc R . . H7A2 H 0.4812 0.4921 0.3183 0.153 Uiso 1 1 calc R . . C2B C 0.2998(3) 0.7363(5) 0.4047(3) 0.0761(19) Uani 1 1 d U . . H2B1 H 0.2665 0.7483 0.3842 0.091 Uiso 1 1 calc R . . H2B2 H 0.3043 0.7825 0.4307 0.091 Uiso 1 1 calc R . . N3B N 0.3427(3) 0.7440(4) 0.3743(3) 0.0775(17) Uani 1 1 d U . . H3B H 0.3299 0.775 0.3462 0.093 Uiso 1 1 calc R . . C4B C 0.3918(4) 0.7958(7) 0.3978(4) 0.105(2) Uani 1 1 d DU . . H4B1 H 0.383 0.8596 0.4031 0.126 Uiso 1 1 calc R . . H4B2 H 0.4048 0.7687 0.4297 0.126 Uiso 1 1 calc R . . C5B C 0.4313(4) 0.7897(8) 0.3646(4) 0.115(3) Uani 1 1 d U . . H5B1 H 0.4634 0.8213 0.3783 0.138 Uiso 1 1 calc R . . H5B2 H 0.4187 0.8169 0.3326 0.138 Uiso 1 1 calc R . . N6B N 0.4412(3) 0.6918(6) 0.3592(3) 0.098(2) Uani 1 1 d U . . H6B H 0.4591 0.673 0.3887 0.118 Uiso 1 1 calc R . . C7B C 0.4760(3) 0.6683(7) 0.3197(3) 0.097(2) Uani 1 1 d DU . . H7B1 H 0.4861 0.7244 0.304 0.116 Uiso 1 1 calc R . . H7B2 H 0.5081 0.6389 0.3352 0.116 Uiso 1 1 calc R . . C2C C 0.2783(4) 0.5696(6) 0.3933(3) 0.086(2) Uani 1 1 d U . . H2C1 H 0.2846 0.5115 0.4105 0.103 Uiso 1 1 calc R . . H2C2 H 0.2404 0.576 0.384 0.103 Uiso 1 1 calc R . . N3C N 0.3053(2) 0.5698(4) 0.3481(2) 0.0765(16) Uani 1 1 d U . . H3C H 0.3113 0.51 0.3405 0.092 Uiso 1 1 calc R . . C4C C 0.2743(4) 0.6132(8) 0.3017(4) 0.101(2) Uani 1 1 d U . . H4C1 H 0.2418 0.5796 0.2914 0.121 Uiso 1 1 calc R . . H4C2 H 0.2656 0.6769 0.3076 0.121 Uiso 1 1 calc R . . C5C C 0.3114(4) 0.6059(8) 0.2644(4) 0.102(2) Uani 1 1 d U . . H5C1 H 0.3191 0.5419 0.2581 0.123 Uiso 1 1 calc R . . H5C2 H 0.2965 0.6341 0.2333 0.123 Uiso 1 1 calc R . . N6C N 0.3580(3) 0.6526(6) 0.2844(2) 0.0917(19) Uani 1 1 d U . . H6C H 0.3515 0.7139 0.2802 0.11 Uiso 1 1 calc R . . C7C C 0.3993(3) 0.6289(8) 0.2529(3) 0.104(2) Uani 1 1 d DU . . H7C1 H 0.3879 0.576 0.2326 0.125 Uiso 1 1 calc R . . H7C2 H 0.4042 0.6799 0.2308 0.125 Uiso 1 1 calc R . . C8 C 0.4498(3) 0.6079(8) 0.2823(3) 0.108(2) Uani 1 1 d DU . . Cl2 Cl 0.49261(13) 0.6026(4) 0.23413(15) 0.183(3) Uani 1 1 d U . . P2 P -0.04239(5) 0.78140(8) 0.53187(5) 0.0296(3) Uani 1 1 d . . . C211 C -0.04498(18) 0.7196(3) 0.47590(19) 0.0311(11) Uani 1 1 d . . . C212 C -0.0423(2) 0.7633(4) 0.4322(2) 0.0413(13) Uani 1 1 d . . . H212 H -0.0382 0.8268 0.4316 0.05 Uiso 1 1 calc R . . C213 C -0.0458(2) 0.7134(4) 0.3882(2) 0.0404(13) Uani 1 1 d . . . H213 H -0.0441 0.7437 0.3581 0.048 Uiso 1 1 calc R . . C214 C -0.0517(2) 0.6219(4) 0.3888(2) 0.0399(13) Uani 1 1 d . . . H214 H -0.0547 0.5889 0.3592 0.048 Uiso 1 1 calc R . . C215 C -0.0534(2) 0.5774(4) 0.4327(2) 0.0414(13) Uani 1 1 d . . . H215 H -0.0566 0.5137 0.4331 0.05 Uiso 1 1 calc R . . C216 C -0.0504(2) 0.6256(3) 0.4763(2) 0.0379(12) Uani 1 1 d . . . H216 H -0.052 0.5948 0.5063 0.046 Uiso 1 1 calc R . . C221 C -0.10682(18) 0.8155(3) 0.54214(19) 0.0305(11) Uani 1 1 d . . . C222 C -0.1460(2) 0.8182(3) 0.5034(2) 0.0368(12) Uani 1 1 d . . . H222 H -0.139 0.8009 0.4717 0.044 Uiso 1 1 calc R . . C223 C -0.1953(2) 0.8462(3) 0.5110(2) 0.0433(14) Uani 1 1 d . . . H223 H -0.2223 0.8474 0.4845 0.052 Uiso 1 1 calc R . . C224 C -0.2053(2) 0.8720(3) 0.5563(2) 0.0453(14) Uani 1 1 d . . . H224 H -0.2393 0.8908 0.5612 0.054 Uiso 1 1 calc R . . C225 C -0.1663(2) 0.8711(4) 0.5955(3) 0.0507(15) Uani 1 1 d . . . H225 H -0.1733 0.8904 0.6269 0.061 Uiso 1 1 calc R . . C226 C -0.1164(2) 0.8415(3) 0.5881(2) 0.0432(13) Uani 1 1 d . . . H226 H -0.0895 0.8394 0.6146 0.052 Uiso 1 1 calc R . . C231 C -0.01315(19) 0.7134(3) 0.58113(18) 0.0314(11) Uani 1 1 d . . . C232 C -0.0433(2) 0.6674(3) 0.6116(2) 0.0406(13) Uani 1 1 d . . . H232 H -0.0801 0.6726 0.6068 0.049 Uiso 1 1 calc R . . C233 C -0.0193(2) 0.6142(4) 0.6489(2) 0.0481(15) Uani 1 1 d . . . H233 H -0.0397 0.5836 0.6701 0.058 Uiso 1 1 calc R . . C234 C 0.0347(2) 0.6053(4) 0.6554(2) 0.0415(13) Uani 1 1 d . . . H234 H 0.051 0.5685 0.6809 0.05 Uiso 1 1 calc R . . C235 C 0.0645(2) 0.6498(3) 0.6247(2) 0.0406(13) Uani 1 1 d . . . H235 H 0.1012 0.6438 0.629 0.049 Uiso 1 1 calc R . . C236 C 0.04030(19) 0.7038(3) 0.58741(19) 0.0342(11) Uani 1 1 d . . . H236 H 0.0607 0.7343 0.5662 0.041 Uiso 1 1 calc R . . C241 C -0.0025(2) 0.8810(3) 0.52584(19) 0.0331(11) Uani 1 1 d . . . H24A H 0.0323 0.8611 0.519 0.04 Uiso 1 1 calc R . . H24B H -0.0181 0.9159 0.4972 0.04 Uiso 1 1 calc R . . C242 C 0.00399(18) 0.9431(3) 0.56981(18) 0.0291(11) Uani 1 1 d . . . C243 C -0.0347(2) 1.0030(3) 0.57787(19) 0.0357(12) Uani 1 1 d . . . H243 H -0.0656 1.0052 0.5557 0.043 Uiso 1 1 calc R . . C244 C -0.0292(2) 1.0598(4) 0.6178(2) 0.0403(13) Uani 1 1 d . . . H244 H -0.056 1.1012 0.6227 0.048 Uiso 1 1 calc R . . C245 C 0.0155(2) 1.0564(3) 0.6508(2) 0.0428(13) Uani 1 1 d . . . H245 H 0.019 1.0941 0.6787 0.051 Uiso 1 1 calc R . . C246 C 0.0547(2) 0.9980(3) 0.6426(2) 0.0428(14) Uani 1 1 d . . . H246 H 0.086 0.9969 0.6644 0.051 Uiso 1 1 calc R . . C247 C 0.0486(2) 0.9404(3) 0.6025(2) 0.0367(12) Uani 1 1 d . . . H247 H 0.0754 0.8989 0.5977 0.044 Uiso 1 1 calc R . . P3 P 0.29035(5) 0.82280(9) 0.78932(5) 0.0355(3) Uani 1 1 d . . . C311 C 0.22269(19) 0.8235(3) 0.76487(19) 0.0315(11) Uani 1 1 d . . . C312 C 0.2111(2) 0.8179(3) 0.71466(19) 0.0328(11) Uani 1 1 d . . . H312 H 0.2382 0.8111 0.6946 0.039 Uiso 1 1 calc R . . C313 C 0.1597(2) 0.8224(3) 0.6938(2) 0.0348(11) Uani 1 1 d . . . H313 H 0.1516 0.8187 0.6593 0.042 Uiso 1 1 calc R . . C314 C 0.1207(2) 0.8321(3) 0.7229(2) 0.0383(13) Uani 1 1 d . . . H314 H 0.0855 0.832 0.7086 0.046 Uiso 1 1 calc R . . C315 C 0.1319(2) 0.8420(3) 0.7718(2) 0.0371(12) Uani 1 1 d . . . H315 H 0.1046 0.8516 0.7914 0.045 Uiso 1 1 calc R . . C316 C 0.1831(2) 0.8382(3) 0.7937(2) 0.0354(12) Uani 1 1 d . . . H316 H 0.1909 0.8455 0.828 0.043 Uiso 1 1 calc R . . C321 C 0.32281(19) 0.7320(3) 0.76320(18) 0.0307(11) Uani 1 1 d . . . C322 C 0.29709(19) 0.6502(3) 0.75243(19) 0.0313(11) Uani 1 1 d . . . H322 H 0.2613 0.6442 0.7561 0.038 Uiso 1 1 calc R . . C323 C 0.3242(2) 0.5788(3) 0.7365(2) 0.0416(14) Uani 1 1 d . . . H323 H 0.307 0.5228 0.7301 0.05 Uiso 1 1 calc R . . C324 C 0.3752(2) 0.5860(3) 0.72968(19) 0.0370(12) Uani 1 1 d . . . H324 H 0.3928 0.5364 0.7173 0.044 Uiso 1 1 calc R . . C325 C 0.4014(2) 0.6664(4) 0.7409(2) 0.0381(12) Uani 1 1 d . . . H325 H 0.4372 0.6713 0.7368 0.046 Uiso 1 1 calc R . . C326 C 0.3759(2) 0.7383(3) 0.7576(2) 0.0368(12) Uani 1 1 d . . . H326 H 0.3941 0.7928 0.7655 0.044 Uiso 1 1 calc R . . C331 C 0.3172(2) 0.9266(4) 0.7732(2) 0.0446(14) Uani 1 1 d . . . C332 C 0.3179(2) 1.0007(4) 0.8049(3) 0.062(2) Uani 1 1 d . . . H332 H 0.3073 0.9935 0.8365 0.074 Uiso 1 1 calc R . . C333 C 0.3336(3) 1.0830(5) 0.7904(4) 0.083(3) Uani 1 1 d . . . H333 H 0.3335 1.1334 0.8116 0.1 Uiso 1 1 calc R . . C334 C 0.3497(3) 1.0929(4) 0.7446(5) 0.085(3) Uani 1 1 d . . . H334 H 0.3614 1.1502 0.7352 0.102 Uiso 1 1 calc R . . C335 C 0.3494(3) 1.0220(4) 0.7123(3) 0.072(2) Uani 1 1 d . . . H335 H 0.3606 1.0299 0.6811 0.086 Uiso 1 1 calc R . . C336 C 0.3323(3) 0.9391(4) 0.7266(3) 0.0615(19) Uani 1 1 d . . . H336 H 0.3307 0.8899 0.7046 0.074 Uiso 1 1 calc R . . C341 C 0.2981(2) 0.8073(4) 0.8552(2) 0.0470(15) Uani 1 1 d . . . H34A H 0.3347 0.819 0.8682 0.056 Uiso 1 1 calc R . . H34B H 0.2762 0.8518 0.87 0.056 Uiso 1 1 calc R . . C342 C 0.2833(3) 0.7139(4) 0.8701(2) 0.0536(17) Uani 1 1 d . . . C343 C 0.3212(3) 0.6429(5) 0.8688(2) 0.0597(18) Uani 1 1 d . . . H343 H 0.3552 0.6554 0.8611 0.072 Uiso 1 1 calc R . . C344 C 0.3066(4) 0.5565(5) 0.8792(3) 0.071(2) Uani 1 1 d . . . H344 H 0.332 0.5101 0.8806 0.086 Uiso 1 1 calc R . . C345 C 0.2567(4) 0.5342(6) 0.8877(3) 0.078(2) Uani 1 1 d . . . H345 H 0.247 0.4732 0.8916 0.094 Uiso 1 1 calc R . . C346 C 0.2206(3) 0.6039(5) 0.8904(3) 0.072(2) Uani 1 1 d . . . H346 H 0.1867 0.5908 0.898 0.087 Uiso 1 1 calc R . . C347 C 0.2349(3) 0.6922(5) 0.8819(2) 0.0583(17) Uani 1 1 d . . . H347 H 0.2104 0.739 0.8843 0.07 Uiso 1 1 calc R . . C11 C 0.1187(2) 0.7627(3) 0.4535(2) 0.0375(12) Uani 1 1 d . . . C12 C 0.1457(2) 0.8441(3) 0.4561(2) 0.0395(12) Uani 1 1 d . . . C13 C 0.1645(2) 0.8771(4) 0.4147(2) 0.0432(13) Uani 1 1 d . . . H13 H 0.1829 0.9325 0.4162 0.052 Uiso 1 1 calc R . . C14 C 0.1568(2) 0.8306(3) 0.3715(2) 0.0383(12) Uani 1 1 d . . . C15 C 0.1317(2) 0.7475(4) 0.3692(2) 0.0378(12) Uani 1 1 d . . . H15 H 0.1276 0.7148 0.3394 0.045 Uiso 1 1 calc R . . C16 C 0.11269(19) 0.7124(3) 0.40962(19) 0.0340(11) Uani 1 1 d . . . C17 C 0.0846(2) 0.6215(3) 0.4075(2) 0.0399(13) Uani 1 1 d . . . H17A H 0.0585 0.6218 0.4309 0.048 Uiso 1 1 calc R . . H17B H 0.066 0.6128 0.3744 0.048 Uiso 1 1 calc R . . C21 C 0.1384(2) 0.5174(3) 0.46766(19) 0.0343(11) Uani 1 1 d . . . C22 C 0.1218(2) 0.5436(3) 0.4194(2) 0.0363(12) Uani 1 1 d . . . C23 C 0.1400(2) 0.4939(4) 0.3814(2) 0.0410(13) Uani 1 1 d . . . H23 H 0.1294 0.5103 0.3484 0.049 Uiso 1 1 calc R . . C24 C 0.1727(2) 0.4223(4) 0.3913(2) 0.0421(13) Uani 1 1 d . . . C25 C 0.1881(2) 0.3969(4) 0.4389(2) 0.0451(14) Uani 1 1 d . . . H25 H 0.2106 0.3467 0.4453 0.054 Uiso 1 1 calc R . . C26 C 0.1713(2) 0.4433(3) 0.4773(2) 0.0375(12) Uani 1 1 d . . . C27 C 0.1886(2) 0.4130(4) 0.5303(2) 0.0415(13) Uani 1 1 d . . . H27A H 0.1594 0.4223 0.5499 0.05 Uiso 1 1 calc R . . H27B H 0.1964 0.3477 0.5304 0.05 Uiso 1 1 calc R . . C31 C 0.2305(2) 0.5475(4) 0.5771(2) 0.0409(13) Uani 1 1 d . . . C32 C 0.2360(2) 0.4630(4) 0.5544(2) 0.0403(13) Uani 1 1 d . . . C33 C 0.2841(2) 0.4238(4) 0.5555(2) 0.0441(13) Uani 1 1 d . . . H33 H 0.2879 0.3677 0.5398 0.053 Uiso 1 1 calc R . . C34 C 0.3276(2) 0.4676(4) 0.5803(2) 0.0512(15) Uani 1 1 d . . . C35 C 0.3229(2) 0.5521(5) 0.6018(2) 0.0511(15) Uani 1 1 d . . . H35 H 0.3529 0.5817 0.6174 0.061 Uiso 1 1 calc R . . C36 C 0.2745(2) 0.5928(4) 0.6002(2) 0.0465(14) Uani 1 1 d . . . C37 C 0.2693(3) 0.6850(4) 0.6226(3) 0.0606(19) Uani 1 1 d . . . H37A H 0.2381 0.6853 0.6401 0.073 Uiso 1 1 calc R . . H37B H 0.2999 0.6961 0.6468 0.073 Uiso 1 1 calc R . . C41 C 0.2157(2) 0.7932(4) 0.5651(2) 0.0435(14) Uani 1 1 d . A . C42 C 0.2647(2) 0.7608(4) 0.5859(2) 0.0511(16) Uani 1 1 d . . . C43 C 0.3084(3) 0.8025(6) 0.5713(3) 0.083(3) Uani 1 1 d . A . H43 H 0.3422 0.784 0.5847 0.099 Uiso 1 1 calc R . . C44 C 0.3023(3) 0.8731(6) 0.5361(3) 0.084(3) Uani 1 1 d D . . C45 C 0.2558(3) 0.8985(5) 0.5168(3) 0.072(2) Uani 1 1 d . A . H45 H 0.2531 0.9441 0.4925 0.086 Uiso 1 1 calc R . . C46 C 0.2113(3) 0.8622(4) 0.5302(2) 0.0498(15) Uani 1 1 d . . . C47 C 0.1587(3) 0.8916(4) 0.5057(2) 0.0531(16) Uani 1 1 d . A . H47A H 0.1587 0.9576 0.5008 0.064 Uiso 1 1 calc R . . H47B H 0.1318 0.877 0.5271 0.064 Uiso 1 1 calc R . . O1 O 0.09660(18) 0.7345(3) 0.49360(15) 0.0529(11) Uani 1 1 d . . . H1 H 0.0953 0.678 0.4939 0.079 Uiso 1 1 calc RD . . O2 O 0.12028(13) 0.5647(2) 0.50416(14) 0.0376(8) Uani 1 1 d . . . H2 H 0.1432 0.5668 0.5283 0.056 Uiso 1 1 calc RD . . O3 O 0.18299(15) 0.5849(3) 0.57749(15) 0.0519(10) Uani 1 1 d . . . O4 O 0.17143(15) 0.7590(3) 0.57969(15) 0.0451(9) Uani 1 1 d . . . H4 H 0.1718 0.7026 0.5775 0.068 Uiso 1 1 calc R A . S1 S 0.17432(8) 0.87887(12) 0.31758(7) 0.0610(5) Uani 1 1 d . . . O11 O 0.2109(2) 0.9486(4) 0.3318(2) 0.0910(18) Uani 1 1 d . . . O12 O 0.1968(3) 0.8091(4) 0.2921(2) 0.107(2) Uani 1 1 d . . . O13 O 0.1264(2) 0.9123(5) 0.2911(2) 0.099(2) Uani 1 1 d . . . S2 S 0.19131(8) 0.35969(12) 0.34159(7) 0.0633(5) Uani 1 1 d . . . O21 O 0.1479(3) 0.3006(4) 0.3241(2) 0.099(2) Uani 1 1 d . . . O22 O 0.2019(3) 0.4213(4) 0.3052(2) 0.107(2) Uani 1 1 d . . . O23 O 0.2343(3) 0.3063(4) 0.3589(2) 0.099(2) Uani 1 1 d . . . S3 S 0.38874(7) 0.41303(14) 0.58581(8) 0.0669(5) Uani 1 1 d . . . O31 O 0.4181(2) 0.4489(5) 0.6304(2) 0.107(2) Uani 1 1 d . . . O32 O 0.3774(2) 0.3165(4) 0.5916(3) 0.114(2) Uani 1 1 d . . . O33 O 0.4136(2) 0.4399(6) 0.5466(2) 0.129(3) Uani 1 1 d . . . S4 S 0.3610(4) 0.9286(8) 0.5316(2) 0.116(5) Uani 0.5 1 d PD A 1 O41 O 0.3901(6) 0.8710(11) 0.5052(7) 0.128(6) Uiso 0.5 1 d PD A 1 O42 O 0.3438(4) 1.0075(7) 0.4958(4) 0.121(3) Uiso 0.5 1 d PD A 1 O43 O 0.3853(4) 0.9603(7) 0.5747(4) 0.134(3) Uiso 0.5 1 d PD A 1 S4' S 0.3609(3) 0.9187(5) 0.5079(3) 0.106(3) Uani 0.5 1 d PD A 2 O44 O 0.3981(7) 0.8451(14) 0.5251(9) 0.156(13) Uiso 0.5 1 d PD A 2 O45 O 0.3491(9) 0.9268(15) 0.4608(5) 0.143(16) Uiso 0.5 1 d PD A 2 O46 O 0.3717(9) 0.9944(13) 0.5400(9) 0.173(12) Uiso 0.5 1 d PD A 2 O1W O 0.4851(5) 0.2816(6) 0.3356(4) 0.177(4) Uani 1 1 d . . . O2W O 0.3278(5) 0.3028(9) 0.4258(4) 0.204(5) Uani 1 1 d . . . O3W O 0.3314(3) 0.2041(6) 0.5085(3) 0.131(3) Uani 1 1 d . . . O5W O 0.4249(3) 0.1758(5) 0.6424(3) 0.117(2) Uani 1 1 d . . . O6W O 0.0385(2) 0.7995(4) 0.2650(3) 0.101(2) Uani 1 1 d . . . O7W O 0.4243(4) 0.8528(7) 0.6631(4) 0.075(3) Uani 0.5 1 d P . . O8W O 0.4567(3) 0.9352(5) 0.7529(3) 0.055(2) Uani 0.5 1 d P . . O9W O 0.4642(4) 1.0810(9) 0.5681(4) 0.101(4) Uani 0.5 1 d P . . O10W O 0.3082(3) 0.8271(8) 0.2871(3) 0.077(3) Uani 0.5 1 d P . . O11W O 0.0559(4) 0.6193(6) 0.2828(3) 0.073(3) Uani 0.5 1 d P . . O12W O 0.0776(4) 0.3583(9) 0.2478(4) 0.089(4) Uani 0.5 1 d P . . O13W O 0.0279(3) 0.6152(6) 0.7718(3) 0.064(3) Uani 0.5 1 d P . . O14W O 0.3298(5) 0.3859(7) 0.3118(4) 0.080(3) Uani 0.5 1 d P . . O15W O 0.4931(4) 0.6573(10) 0.4547(4) 0.094(4) Uani 0.5 1 d P . . O16W O 0.4959(6) 1.1649(11) 0.4953(6) 0.129(6) Uani 0.5 1 d P . . O17W O 0.4201(8) 0.2080(12) 0.3976(8) 0.183(10) Uani 0.5 1 d P . . O18W O 0.2980(9) 0.208(2) 0.3109(11) 0.29(2) Uani 0.5 1 d P . . 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 Co1 0.0312(4) 0.0872(7) 0.0517(5) -0.0321(5) 0.0131(4) -0.0086(4) Cl1 0.0711(12) 0.1109(16) 0.0715(13) -0.0192(11) 0.0475(10) -0.0338(11) C1 0.059(3) 0.063(3) 0.056(3) -0.012(3) 0.036(3) -0.014(3) C2A 0.084(4) 0.100(5) 0.065(4) -0.013(4) 0.019(3) 0.009(4) N3A 0.089(4) 0.120(5) 0.072(4) -0.011(4) 0.011(3) 0.035(4) C4A 0.148(7) 0.143(6) 0.115(6) -0.031(5) 0.014(5) 0.041(6) C5A 0.151(7) 0.156(7) 0.119(6) -0.044(5) 0.009(5) 0.046(6) N6A 0.105(5) 0.149(6) 0.099(5) -0.058(4) 0.022(4) 0.028(4) C7A 0.092(5) 0.171(6) 0.121(5) -0.062(5) 0.017(4) 0.019(5) C2B 0.087(4) 0.072(4) 0.081(4) 0.000(3) 0.057(4) 0.013(3) N3B 0.090(4) 0.074(4) 0.077(4) -0.003(3) 0.047(3) -0.011(3) C4B 0.101(5) 0.120(6) 0.099(5) -0.036(5) 0.036(4) -0.028(4) C5B 0.095(5) 0.144(6) 0.111(6) -0.042(5) 0.040(4) -0.037(5) N6B 0.060(4) 0.158(5) 0.085(4) -0.044(4) 0.040(3) -0.036(4) C7B 0.055(4) 0.164(6) 0.077(5) -0.034(4) 0.032(3) -0.020(4) C2C 0.093(5) 0.090(4) 0.082(4) -0.023(4) 0.038(4) -0.040(4) N3C 0.069(4) 0.084(4) 0.081(4) -0.033(3) 0.028(3) -0.025(3) C4C 0.072(4) 0.143(6) 0.090(5) -0.028(5) 0.020(4) -0.026(4) C5C 0.084(5) 0.148(6) 0.076(5) -0.025(5) 0.015(4) -0.016(5) N6C 0.066(3) 0.162(6) 0.050(3) -0.013(4) 0.020(3) -0.020(4) C7C 0.081(4) 0.166(6) 0.071(5) -0.032(4) 0.031(3) -0.012(4) C8 0.072(4) 0.173(6) 0.085(4) -0.061(4) 0.036(3) -0.011(4) Cl2 0.101(2) 0.298(8) 0.170(3) -0.128(4) 0.104(2) -0.124(4) P2 0.0328(7) 0.0237(6) 0.0306(7) 0.0011(5) -0.0032(5) -0.0078(5) C211 0.028(2) 0.028(3) 0.036(3) 0.000(2) 0.000(2) -0.0045(19) C212 0.047(3) 0.038(3) 0.036(3) -0.002(2) -0.008(2) -0.004(2) C213 0.050(3) 0.033(3) 0.037(3) -0.001(2) -0.004(2) 0.001(2) C214 0.030(3) 0.044(3) 0.045(3) -0.012(3) 0.004(2) -0.002(2) C215 0.040(3) 0.031(3) 0.056(4) -0.007(3) 0.014(3) -0.006(2) C216 0.037(3) 0.029(3) 0.049(3) -0.002(2) 0.007(2) -0.012(2) C221 0.030(3) 0.020(2) 0.041(3) 0.003(2) 0.001(2) -0.0056(18) C222 0.046(3) 0.024(3) 0.038(3) -0.001(2) -0.005(2) -0.005(2) C223 0.039(3) 0.027(3) 0.061(4) 0.007(3) -0.004(3) -0.001(2) C224 0.044(3) 0.025(3) 0.067(4) 0.003(3) 0.008(3) 0.004(2) C225 0.053(4) 0.044(3) 0.057(4) 0.003(3) 0.017(3) 0.006(3) C226 0.049(3) 0.032(3) 0.048(4) 0.003(2) 0.003(3) -0.006(2) C231 0.035(3) 0.026(2) 0.031(3) 0.002(2) -0.003(2) -0.0045(19) C232 0.034(3) 0.032(3) 0.053(4) 0.012(2) -0.006(2) -0.010(2) C233 0.057(4) 0.038(3) 0.047(4) 0.009(3) -0.001(3) -0.013(3) C234 0.048(3) 0.031(3) 0.042(3) -0.002(2) -0.012(3) -0.001(2) C235 0.046(3) 0.029(3) 0.045(3) -0.002(2) -0.004(3) 0.001(2) C236 0.035(3) 0.031(3) 0.036(3) -0.003(2) 0.004(2) 0.000(2) C241 0.033(3) 0.030(3) 0.034(3) 0.005(2) -0.003(2) -0.007(2) C242 0.035(3) 0.018(2) 0.032(3) 0.0068(19) -0.003(2) -0.0084(18) C243 0.040(3) 0.025(3) 0.039(3) 0.002(2) -0.008(2) -0.006(2) C244 0.041(3) 0.033(3) 0.047(3) -0.004(2) 0.001(2) -0.001(2) C245 0.058(4) 0.025(3) 0.042(3) -0.004(2) -0.004(3) -0.004(2) C246 0.056(4) 0.028(3) 0.040(3) 0.007(2) -0.016(3) -0.013(2) C247 0.037(3) 0.026(3) 0.043(3) 0.004(2) -0.007(2) 0.001(2) P3 0.0381(8) 0.0305(7) 0.0357(8) -0.0103(6) -0.0042(6) 0.0036(5) C311 0.037(3) 0.022(2) 0.034(3) 0.002(2) -0.002(2) 0.0020(19) C312 0.037(3) 0.027(3) 0.033(3) -0.005(2) -0.001(2) 0.006(2) C313 0.040(3) 0.027(3) 0.036(3) -0.003(2) -0.003(2) 0.005(2) C314 0.038(3) 0.024(3) 0.050(4) 0.007(2) -0.003(2) 0.006(2) C315 0.038(3) 0.026(3) 0.049(3) 0.005(2) 0.010(2) 0.007(2) C316 0.044(3) 0.027(3) 0.035(3) -0.001(2) 0.005(2) 0.004(2) C321 0.038(3) 0.025(2) 0.028(3) -0.003(2) -0.004(2) 0.0029(19) C322 0.031(3) 0.024(2) 0.037(3) 0.003(2) -0.007(2) 0.0006(19) C323 0.043(3) 0.024(3) 0.053(4) -0.006(2) -0.015(3) 0.001(2) C324 0.043(3) 0.028(3) 0.038(3) -0.001(2) -0.003(2) 0.013(2) C325 0.029(3) 0.041(3) 0.043(3) 0.008(2) 0.001(2) 0.007(2) C326 0.034(3) 0.034(3) 0.040(3) -0.001(2) -0.005(2) -0.008(2) C331 0.033(3) 0.031(3) 0.066(4) -0.008(3) -0.007(3) 0.000(2) C332 0.038(3) 0.038(3) 0.100(6) -0.032(3) -0.032(3) 0.016(2) C333 0.047(4) 0.029(4) 0.160(9) -0.024(5) -0.047(5) 0.007(3) C334 0.040(4) 0.020(3) 0.187(11) 0.008(5) -0.020(5) -0.002(3) C335 0.051(4) 0.041(4) 0.124(7) 0.024(4) 0.013(4) -0.001(3) C336 0.062(4) 0.026(3) 0.096(6) -0.005(3) 0.005(4) -0.002(3) C341 0.045(3) 0.060(4) 0.032(3) -0.013(3) -0.012(2) 0.014(3) C342 0.073(5) 0.060(4) 0.024(3) -0.005(3) -0.012(3) 0.022(3) C343 0.068(4) 0.074(5) 0.032(3) 0.002(3) -0.014(3) 0.026(3) C344 0.095(6) 0.059(5) 0.053(4) 0.011(3) -0.018(4) 0.037(4) C345 0.097(7) 0.069(5) 0.063(5) 0.029(4) -0.016(4) 0.020(4) C346 0.092(6) 0.071(5) 0.051(4) 0.029(4) -0.002(4) 0.019(4) C347 0.066(5) 0.058(4) 0.047(4) 0.009(3) -0.009(3) 0.017(3) C11 0.040(3) 0.033(3) 0.039(3) 0.006(2) 0.003(2) -0.002(2) C12 0.051(3) 0.029(3) 0.039(3) -0.001(2) 0.004(2) 0.002(2) C13 0.049(3) 0.026(3) 0.054(4) 0.004(3) 0.002(3) 0.000(2) C14 0.043(3) 0.032(3) 0.041(3) 0.010(2) 0.012(2) 0.004(2) C15 0.035(3) 0.043(3) 0.036(3) 0.007(2) 0.004(2) 0.007(2) C16 0.031(3) 0.032(3) 0.038(3) 0.004(2) -0.001(2) 0.005(2) C17 0.036(3) 0.039(3) 0.042(3) -0.002(2) -0.004(2) -0.008(2) C21 0.035(3) 0.031(3) 0.037(3) 0.001(2) 0.004(2) -0.010(2) C22 0.040(3) 0.030(3) 0.038(3) 0.001(2) -0.001(2) -0.013(2) C23 0.043(3) 0.037(3) 0.043(3) 0.006(2) 0.006(2) -0.017(2) C24 0.058(4) 0.030(3) 0.039(3) -0.001(2) 0.009(3) -0.019(2) C25 0.044(3) 0.032(3) 0.060(4) 0.006(3) 0.011(3) -0.002(2) C26 0.042(3) 0.029(3) 0.042(3) -0.001(2) 0.005(2) -0.012(2) C27 0.052(3) 0.031(3) 0.043(3) 0.004(2) 0.008(3) -0.003(2) C31 0.039(3) 0.051(3) 0.033(3) 0.002(2) 0.001(2) 0.001(2) C32 0.043(3) 0.043(3) 0.034(3) 0.014(2) 0.001(2) 0.004(2) C33 0.049(3) 0.040(3) 0.043(3) 0.006(3) 0.005(3) 0.006(2) C34 0.044(3) 0.061(4) 0.049(4) 0.014(3) 0.008(3) 0.011(3) C35 0.037(3) 0.068(4) 0.046(4) 0.010(3) -0.006(3) 0.002(3) C36 0.050(3) 0.052(4) 0.034(3) -0.007(3) -0.011(2) 0.004(3) C37 0.060(4) 0.057(4) 0.057(4) -0.020(3) -0.026(3) 0.007(3) C41 0.045(3) 0.043(3) 0.042(3) -0.021(3) 0.001(3) -0.004(2) C42 0.046(4) 0.050(4) 0.053(4) -0.019(3) -0.012(3) -0.001(3) C43 0.032(4) 0.095(6) 0.114(7) -0.048(6) -0.015(4) -0.014(4) C44 0.075(6) 0.070(5) 0.109(7) 0.003(5) 0.008(5) -0.036(4) C45 0.075(5) 0.057(4) 0.082(6) -0.013(4) 0.004(4) -0.031(4) C46 0.066(4) 0.037(3) 0.044(4) -0.010(3) -0.004(3) -0.011(3) C47 0.075(4) 0.029(3) 0.053(4) -0.009(3) -0.002(3) 0.006(3) O1 0.076(3) 0.045(2) 0.041(2) 0.0027(19) 0.017(2) -0.007(2) O2 0.0343(19) 0.041(2) 0.038(2) 0.0034(17) 0.0027(15) -0.0086(15) O3 0.046(2) 0.060(3) 0.049(3) -0.015(2) 0.0016(19) 0.0041(19) O4 0.045(2) 0.051(2) 0.040(2) -0.0040(19) 0.0052(17) 0.0021(18) S1 0.0792(12) 0.0520(10) 0.0565(11) 0.0138(8) 0.0276(9) -0.0061(8) O11 0.105(4) 0.082(4) 0.095(4) 0.008(3) 0.047(4) -0.032(3) O12 0.169(6) 0.083(4) 0.085(4) -0.010(3) 0.082(4) -0.028(4) O13 0.092(4) 0.126(5) 0.077(4) 0.058(4) 0.002(3) -0.012(4) S2 0.0883(14) 0.0527(10) 0.0541(11) -0.0011(8) 0.0292(9) -0.0013(9) O21 0.128(5) 0.097(4) 0.075(4) -0.042(3) 0.024(4) -0.039(4) O22 0.177(7) 0.084(4) 0.073(4) 0.000(3) 0.070(4) -0.015(4) O23 0.116(5) 0.108(5) 0.080(4) -0.016(3) 0.037(4) 0.034(4) S3 0.0445(9) 0.0798(13) 0.0763(13) 0.0110(10) 0.0060(9) 0.0147(8) O31 0.056(3) 0.165(6) 0.094(5) -0.005(4) -0.014(3) 0.019(4) O32 0.084(4) 0.077(4) 0.180(7) 0.027(4) 0.007(4) 0.025(3) O33 0.073(4) 0.228(9) 0.093(5) 0.072(5) 0.034(3) 0.059(5) S4 0.091(6) 0.187(11) 0.069(4) -0.033(5) 0.015(4) -0.070(7) S4' 0.073(4) 0.102(5) 0.132(7) 0.026(4) -0.033(4) -0.062(3) O1W 0.286(13) 0.126(7) 0.131(7) -0.019(6) 0.075(8) -0.029(7) O2W 0.220(12) 0.272(13) 0.118(8) -0.025(8) 0.008(7) -0.083(10) O3W 0.114(6) 0.150(7) 0.128(6) -0.007(5) 0.016(5) 0.008(5) O5W 0.126(6) 0.117(5) 0.108(5) 0.026(4) 0.011(4) -0.012(4) O6W 0.087(4) 0.091(4) 0.121(5) 0.002(4) -0.007(4) -0.003(3) O7W 0.078(7) 0.087(7) 0.062(6) -0.011(5) 0.013(5) 0.017(5) O8W 0.041(5) 0.049(5) 0.073(6) -0.006(4) 0.004(4) -0.004(4) O9W 0.084(8) 0.130(10) 0.099(9) -0.059(7) 0.049(7) -0.082(7) O10W 0.041(5) 0.156(10) 0.037(5) 0.025(6) 0.016(4) -0.018(5) O11W 0.113(8) 0.056(5) 0.038(5) 0.009(4) -0.046(5) -0.044(5) O12W 0.043(6) 0.139(10) 0.082(8) 0.006(7) -0.005(5) 0.004(6) O13W 0.042(5) 0.074(6) 0.069(6) -0.032(5) -0.024(4) 0.028(4) O14W 0.102(8) 0.072(7) 0.070(7) 0.003(5) 0.033(6) -0.014(6) O15W 0.039(5) 0.196(13) 0.047(6) -0.038(7) 0.003(4) -0.001(6) O16W 0.098(10) 0.150(12) 0.154(14) -0.042(10) 0.070(10) -0.053(9) O17W 0.21(2) 0.133(13) 0.24(2) -0.030(13) 0.150(18) -0.089(13) O18W 0.164(18) 0.37(4) 0.30(3) -0.25(3) -0.10(2) 0.15(2) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 Co1 N6C 1.934(7) . ? Co1 N3B 1.952(6) . ? Co1 N6B 1.954(6) . ? Co1 N3C 1.988(6) . ? Co1 N6A 2.003(8) . ? Co1 N3A 2.035(7) . ? Cl1 C1 1.806(6) . ? C1 C2B 1.478(10) . ? C1 C2C 1.522(10) . ? C1 C2A 1.555(11) . ? C2A N3A 1.487(10) . ? C2A H2A1 0.99 . ? C2A H2A2 0.99 . ? N3A C4A 1.578(14) . ? N3A H3A 0.93 . ? C4A C5A 1.519(16) . ? C4A H4A1 0.99 . ? C4A H4A2 0.99 . ? C5A N6A 1.579(15) . ? C5A H5A1 0.99 . ? C5A H5A2 0.99 . ? N6A C7A 1.501(13) . ? N6A H6A 0.93 . ? C7A C8 1.539(12) . ? C7A H7A1 0.99 . ? C7A H7A2 0.99 . ? C2B N3B 1.474(8) . ? C2B H2B1 0.99 . ? C2B H2B2 0.99 . ? N3B C4B 1.559(11) . ? N3B H3B 0.93 . ? C4B C5B 1.457(13) . ? C4B H4B1 0.99 . ? C4B H4B2 0.99 . ? C5B N6B 1.488(13) . ? C5B H5B1 0.99 . ? C5B H5B2 0.99 . ? N6B C7B 1.535(9) . ? N6B H6B 0.93 . ? C7B C8 1.472(10) . ? C7B H7B1 0.99 . ? C7B H7B2 0.99 . ? C2C N3C 1.502(10) . ? C2C H2C1 0.99 . ? C2C H2C2 0.99 . ? N3C C4C 1.568(12) . ? N3C H3C 0.93 . ? C4C C5C 1.495(12) . ? C4C H4C1 0.99 . ? C4C H4C2 0.99 . ? C5C N6C 1.446(11) . ? C5C H5C1 0.99 . ? C5C H5C2 0.99 . ? N6C C7C 1.500(10) . ? N6C H6C 0.93 . ? C7C C8 1.488(11) . ? C7C H7C1 0.99 . ? C7C H7C2 0.99 . ? C8 Cl2 1.833(9) . ? P2 C231 1.789(5) . ? P2 C211 1.792(5) . ? P2 C221 1.800(5) . ? P2 C241 1.823(5) . ? C211 C212 1.379(7) . ? C211 C216 1.403(7) . ? C212 C213 1.416(8) . ? C212 H212 0.95 . ? C213 C214 1.367(7) . ? C213 H213 0.95 . ? C214 C215 1.386(8) . ? C214 H214 0.95 . ? C215 C216 1.396(8) . ? C215 H215 0.95 . ? C216 H216 0.95 . ? C221 C226 1.379(8) . ? C221 C222 1.386(7) . ? C222 C223 1.383(8) . ? C222 H222 0.95 . ? C223 C224 1.362(9) . ? C223 H223 0.95 . ? C224 C225 1.392(9) . ? C224 H224 0.95 . ? C225 C226 1.402(8) . ? C225 H225 0.95 . ? C226 H226 0.95 . ? C231 C236 1.383(7) . ? C231 C232 1.392(7) . ? C232 C233 1.385(8) . ? C232 H232 0.95 . ? C233 C234 1.397(8) . ? C233 H233 0.95 . ? C234 C235 1.381(8) . ? C234 H234 0.95 . ? C235 C236 1.393(7) . ? C235 H235 0.95 . ? C236 H236 0.95 . ? C241 C242 1.518(7) . ? C241 H24A 0.99 . ? C241 H24B 0.99 . ? C242 C243 1.379(7) . ? C242 C247 1.381(7) . ? C243 C244 1.383(7) . ? C243 H243 0.95 . ? C244 C245 1.385(8) . ? C244 H244 0.95 . ? C245 C246 1.376(8) . ? C245 H245 0.95 . ? C246 C247 1.393(8) . ? C246 H246 0.95 . ? C247 H247 0.95 . ? P3 C331 1.770(6) . ? P3 C321 1.787(5) . ? P3 C311 1.803(5) . ? P3 C341 1.822(6) . ? C311 C312 1.386(7) . ? C311 C316 1.390(7) . ? C312 C313 1.389(7) . ? C312 H312 0.95 . ? C313 C314 1.374(8) . ? C313 H313 0.95 . ? C314 C315 1.356(8) . ? C314 H314 0.95 . ? C315 C316 1.393(7) . ? C315 H315 0.95 . ? C316 H316 0.95 . ? C321 C322 1.400(7) . ? C321 C326 1.405(7) . ? C322 C323 1.373(7) . ? C322 H322 0.95 . ? C323 C324 1.362(8) . ? C323 H323 0.95 . ? C324 C325 1.390(7) . ? C324 H324 0.95 . ? C325 C326 1.366(8) . ? C325 H325 0.95 . ? C326 H326 0.95 . ? C331 C336 1.399(10) . ? C331 C332 1.406(8) . ? C332 C333 1.363(11) . ? C332 H332 0.95 . ? C333 C334 1.386(13) . ? C333 H333 0.95 . ? C334 C335 1.379(13) . ? C334 H334 0.95 . ? C335 C336 1.381(9) . ? C335 H335 0.95 . ? C336 H336 0.95 . ? C341 C342 1.509(9) . ? C341 H34A 0.99 . ? C341 H34B 0.99 . ? C342 C347 1.373(10) . ? C342 C343 1.444(9) . ? C343 C344 1.378(11) . ? C343 H343 0.95 . ? C344 C345 1.383(12) . ? C344 H344 0.95 . ? C345 C346 1.401(11) . ? C345 H345 0.95 . ? C346 C347 1.390(10) . ? C346 H346 0.95 . ? C347 H347 0.95 . ? C11 O1 1.372(6) . ? C11 C12 1.395(7) . ? C11 C16 1.415(8) . ? C12 C13 1.385(8) . ? C12 C47 1.542(8) . ? C13 C14 1.374(8) . ? C13 H13 0.95 . ? C14 C15 1.392(7) . ? C14 S1 1.759(6) . ? C15 C16 1.375(7) . ? C15 H15 0.95 . ? C16 C17 1.532(7) . ? C17 C22 1.516(7) . ? C17 H17A 0.99 . ? C17 H17B 0.99 . ? C21 O2 1.358(6) . ? C21 C26 1.397(7) . ? C21 C22 1.406(7) . ? C22 C23 1.410(8) . ? C23 C24 1.368(8) . ? C23 H23 0.95 . ? C24 C25 1.379(8) . ? C24 S2 1.773(6) . ? C25 C26 1.377(8) . ? C25 H25 0.95 . ? C26 C27 1.546(8) . ? C27 C32 1.521(8) . ? C27 H27A 0.99 . ? C27 H27B 0.99 . ? C31 O3 1.352(7) . ? C31 C36 1.411(8) . ? C31 C32 1.417(8) . ? C32 C33 1.373(8) . ? C33 C34 1.407(9) . ? C33 H33 0.95 . ? C34 C35 1.400(9) . ? C34 S3 1.770(6) . ? C35 C36 1.390(8) . ? C35 H35 0.95 . ? C36 C37 1.514(9) . ? C37 C42 1.508(10) . ? C37 H37A 0.99 . ? C37 H37B 0.99 . ? C41 O4 1.360(7) . ? C41 C46 1.402(9) . ? C41 C42 1.415(8) . ? C42 C43 1.394(10) . ? C43 C44 1.424(12) . ? C43 H43 0.95 . ? C44 C45 1.315(11) . ? C44 S4 1.748(10) . ? C44 S4' 1.913(10) . ? C45 C46 1.365(10) . ? C45 H45 0.95 . ? C46 C47 1.512(9) . ? C47 H47A 0.99 . ? C47 H47B 0.99 . ? O1 H1 0.84 . ? O2 H2 0.84 . ? O4 H4 0.84 . ? S1 O12 1.417(6) . ? S1 O11 1.428(6) . ? S1 O13 1.452(6) . ? S2 O23 1.406(7) . ? S2 O22 1.410(6) . ? S2 O21 1.463(6) . ? S3 O33 1.384(6) . ? S3 O31 1.468(7) . ? S3 O32 1.476(7) . ? S4 O43 1.362(10) . ? S4 O41 1.401(13) . ? S4 O42 1.563(12) . ? S4' O45 1.304(14) . ? S4' O46 1.439(14) . ? S4' O44 1.496(14) . ? 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 N6C Co1 N3B 96.4(3) . . ? N6C Co1 N6B 94.8(3) . . ? N3B Co1 N6B 89.5(3) . . ? N6C Co1 N3C 85.1(3) . . ? N3B Co1 N3C 91.7(3) . . ? N6B Co1 N3C 178.8(3) . . ? N6C Co1 N6A 89.8(4) . . ? N3B Co1 N6A 173.5(3) . . ? N6B Co1 N6A 88.3(4) . . ? N3C Co1 N6A 90.5(3) . . ? N6C Co1 N3A 172.7(3) . . ? N3B Co1 N3A 89.5(3) . . ? N6B Co1 N3A 89.5(4) . . ? N3C Co1 N3A 90.4(3) . . ? N6A Co1 N3A 84.4(3) . . ? C2B C1 C2C 116.3(7) . . ? C2B C1 C2A 113.5(7) . . ? C2C C1 C2A 110.0(7) . . ? C2B C1 Cl1 106.2(5) . . ? C2C C1 Cl1 105.7(4) . . ? C2A C1 Cl1 103.8(5) . . ? N3A C2A C1 108.7(6) . . ? N3A C2A H2A1 109.9 . . ? C1 C2A H2A1 109.9 . . ? N3A C2A H2A2 109.9 . . ? C1 C2A H2A2 109.9 . . ? H2A1 C2A H2A2 108.3 . . ? C2A N3A C4A 108.7(8) . . ? C2A N3A Co1 118.0(5) . . ? C4A N3A Co1 107.1(6) . . ? C2A N3A H3A 107.5 . . ? C4A N3A H3A 107.5 . . ? Co1 N3A H3A 107.5 . . ? C5A C4A N3A 103.1(11) . . ? C5A C4A H4A1 111.1 . . ? N3A C4A H4A1 111.1 . . ? C5A C4A H4A2 111.1 . . ? N3A C4A H4A2 111.1 . . ? H4A1 C4A H4A2 109.1 . . ? C4A C5A N6A 104.8(10) . . ? C4A C5A H5A1 110.8 . . ? N6A C5A H5A1 110.8 . . ? C4A C5A H5A2 110.8 . . ? N6A C5A H5A2 110.8 . . ? H5A1 C5A H5A2 108.9 . . ? C7A N6A C5A 109.7(8) . . ? C7A N6A Co1 121.2(8) . . ? C5A N6A Co1 110.1(6) . . ? C7A N6A H6A 104.8 . . ? C5A N6A H6A 104.8 . . ? Co1 N6A H6A 104.8 . . ? N6A C7A C8 106.3(8) . . ? N6A C7A H7A1 110.5 . . ? C8 C7A H7A1 110.5 . . ? N6A C7A H7A2 110.5 . . ? C8 C7A H7A2 110.5 . . ? H7A1 C7A H7A2 108.7 . . ? N3B C2B C1 112.2(6) . . ? N3B C2B H2B1 109.2 . . ? C1 C2B H2B1 109.2 . . ? N3B C2B H2B2 109.2 . . ? C1 C2B H2B2 109.2 . . ? H2B1 C2B H2B2 107.9 . . ? C2B N3B C4B 115.8(7) . . ? C2B N3B Co1 117.5(5) . . ? C4B N3B Co1 101.3(5) . . ? C2B N3B H3B 107.2 . . ? C4B N3B H3B 107.2 . . ? Co1 N3B H3B 107.2 . . ? C5B C4B N3B 108.0(8) . . ? C5B C4B H4B1 110.1 . . ? N3B C4B H4B1 110.1 . . ? C5B C4B H4B2 110.1 . . ? N3B C4B H4B2 110.1 . . ? H4B1 C4B H4B2 108.4 . . ? C4B C5B N6B 105.4(9) . . ? C4B C5B H5B1 110.7 . . ? N6B C5B H5B1 110.7 . . ? C4B C5B H5B2 110.7 . . ? N6B C5B H5B2 110.7 . . ? H5B1 C5B H5B2 108.8 . . ? C5B N6B C7B 114.6(8) . . ? C5B N6B Co1 106.5(6) . . ? C7B N6B Co1 116.3(5) . . ? C5B N6B H6B 106.3 . . ? C7B N6B H6B 106.3 . . ? Co1 N6B H6B 106.3 . . ? C8 C7B N6B 112.1(6) . . ? C8 C7B H7B1 109.2 . . ? N6B C7B H7B1 109.2 . . ? C8 C7B H7B2 109.2 . . ? N6B C7B H7B2 109.2 . . ? H7B1 C7B H7B2 107.9 . . ? N3C C2C C1 110.9(6) . . ? N3C C2C H2C1 109.5 . . ? C1 C2C H2C1 109.5 . . ? N3C C2C H2C2 109.5 . . ? C1 C2C H2C2 109.5 . . ? H2C1 C2C H2C2 108 . . ? C2C N3C C4C 115.8(7) . . ? C2C N3C Co1 115.6(5) . . ? C4C N3C Co1 103.8(5) . . ? C2C N3C H3C 107 . . ? C4C N3C H3C 107 . . ? Co1 N3C H3C 107 . . ? C5C C4C N3C 102.9(8) . . ? C5C C4C H4C1 111.2 . . ? N3C C4C H4C1 111.2 . . ? C5C C4C H4C2 111.2 . . ? N3C C4C H4C2 111.2 . . ? H4C1 C4C H4C2 109.1 . . ? N6C C5C C4C 106.1(7) . . ? N6C C5C H5C1 110.5 . . ? C4C C5C H5C1 110.5 . . ? N6C C5C H5C2 110.5 . . ? C4C C5C H5C2 110.5 . . ? H5C1 C5C H5C2 108.7 . . ? C5C N6C C7C 106.7(7) . . ? C5C N6C Co1 111.8(6) . . ? C7C N6C Co1 117.4(6) . . ? C5C N6C H6C 106.8 . . ? C7C N6C H6C 106.8 . . ? Co1 N6C H6C 106.8 . . ? C8 C7C N6C 112.0(7) . . ? C8 C7C H7C1 109.2 . . ? N6C C7C H7C1 109.2 . . ? C8 C7C H7C2 109.2 . . ? N6C C7C H7C2 109.2 . . ? H7C1 C7C H7C2 107.9 . . ? C7B C8 C7C 123.9(9) . . ? C7B C8 C7A 110.0(9) . . ? C7C C8 C7A 108.3(9) . . ? C7B C8 Cl2 105.5(6) . . ? C7C C8 Cl2 100.5(6) . . ? C7A C8 Cl2 107.2(7) . . ? C231 P2 C211 109.6(2) . . ? C231 P2 C221 110.9(2) . . ? C211 P2 C221 109.9(2) . . ? C231 P2 C241 109.5(2) . . ? C211 P2 C241 107.5(2) . . ? C221 P2 C241 109.5(2) . . ? C212 C211 C216 119.4(5) . . ? C212 C211 P2 120.9(4) . . ? C216 C211 P2 119.7(4) . . ? C211 C212 C213 120.0(5) . . ? C211 C212 H212 120 . . ? C213 C212 H212 120 . . ? C214 C213 C212 120.3(5) . . ? C214 C213 H213 119.8 . . ? C212 C213 H213 119.8 . . ? C213 C214 C215 120.0(5) . . ? C213 C214 H214 120 . . ? C215 C214 H214 120 . . ? C214 C215 C216 120.4(5) . . ? C214 C215 H215 119.8 . . ? C216 C215 H215 119.8 . . ? C215 C216 C211 119.9(5) . . ? C215 C216 H216 120.1 . . ? C211 C216 H216 120.1 . . ? C226 C221 C222 120.5(5) . . ? C226 C221 P2 119.8(4) . . ? C222 C221 P2 119.7(4) . . ? C223 C222 C221 119.8(5) . . ? C223 C222 H222 120.1 . . ? C221 C222 H222 120.1 . . ? C224 C223 C222 120.3(5) . . ? C224 C223 H223 119.9 . . ? C222 C223 H223 119.9 . . ? C223 C224 C225 120.8(6) . . ? C223 C224 H224 119.6 . . ? C225 C224 H224 119.6 . . ? C224 C225 C226 119.1(6) . . ? C224 C225 H225 120.4 . . ? C226 C225 H225 120.4 . . ? C221 C226 C225 119.5(6) . . ? C221 C226 H226 120.2 . . ? C225 C226 H226 120.2 . . ? C236 C231 C232 120.0(5) . . ? C236 C231 P2 118.7(4) . . ? C232 C231 P2 121.2(4) . . ? C233 C232 C231 119.6(5) . . ? C233 C232 H232 120.2 . . ? C231 C232 H232 120.2 . . ? C232 C233 C234 120.2(6) . . ? C232 C233 H233 119.9 . . ? C234 C233 H233 119.9 . . ? C235 C234 C233 120.0(5) . . ? C235 C234 H234 120 . . ? C233 C234 H234 120 . . ? C234 C235 C236 119.6(5) . . ? C234 C235 H235 120.2 . . ? C236 C235 H235 120.2 . . ? C231 C236 C235 120.5(5) . . ? C231 C236 H236 119.8 . . ? C235 C236 H236 119.8 . . ? C242 C241 P2 115.5(4) . . ? C242 C241 H24A 108.4 . . ? P2 C241 H24A 108.4 . . ? C242 C241 H24B 108.4 . . ? P2 C241 H24B 108.4 . . ? H24A C241 H24B 107.5 . . ? C243 C242 C247 118.8(5) . . ? C243 C242 C241 120.4(4) . . ? C247 C242 C241 120.8(5) . . ? C242 C243 C244 120.9(5) . . ? C242 C243 H243 119.5 . . ? C244 C243 H243 119.5 . . ? C243 C244 C245 120.1(5) . . ? C243 C244 H244 120 . . ? C245 C244 H244 120 . . ? C246 C245 C244 119.5(5) . . ? C246 C245 H245 120.2 . . ? C244 C245 H245 120.2 . . ? C245 C246 C247 120.0(5) . . ? C245 C246 H246 120 . . ? C247 C246 H246 120 . . ? C242 C247 C246 120.7(5) . . ? C242 C247 H247 119.6 . . ? C246 C247 H247 119.6 . . ? C331 P3 C321 109.7(3) . . ? C331 P3 C311 107.1(2) . . ? C321 P3 C311 109.7(2) . . ? C331 P3 C341 111.2(3) . . ? C321 P3 C341 107.9(2) . . ? C311 P3 C341 111.2(3) . . ? C312 C311 C316 119.8(5) . . ? C312 C311 P3 117.4(4) . . ? C316 C311 P3 122.6(4) . . ? C311 C312 C313 119.7(5) . . ? C311 C312 H312 120.1 . . ? C313 C312 H312 120.1 . . ? C314 C313 C312 119.9(5) . . ? C314 C313 H313 120.1 . . ? C312 C313 H313 120.1 . . ? C315 C314 C313 120.7(5) . . ? C315 C314 H314 119.7 . . ? C313 C314 H314 119.7 . . ? C314 C315 C316 120.5(5) . . ? C314 C315 H315 119.7 . . ? C316 C315 H315 119.7 . . ? C311 C316 C315 119.2(5) . . ? C311 C316 H316 120.4 . . ? C315 C316 H316 120.4 . . ? C322 C321 C326 118.8(4) . . ? C322 C321 P3 120.3(4) . . ? C326 C321 P3 120.5(4) . . ? C323 C322 C321 119.3(5) . . ? C323 C322 H322 120.4 . . ? C321 C322 H322 120.4 . . ? C324 C323 C322 121.8(5) . . ? C324 C323 H323 119.1 . . ? C322 C323 H323 119.1 . . ? C323 C324 C325 119.6(5) . . ? C323 C324 H324 120.2 . . ? C325 C324 H324 120.2 . . ? C326 C325 C324 120.2(5) . . ? C326 C325 H325 119.9 . . ? C324 C325 H325 119.9 . . ? C325 C326 C321 120.4(5) . . ? C325 C326 H326 119.8 . . ? C321 C326 H326 119.8 . . ? C336 C331 C332 119.0(6) . . ? C336 C331 P3 120.5(4) . . ? C332 C331 P3 120.1(6) . . ? C333 C332 C331 120.0(8) . . ? C333 C332 H332 120 . . ? C331 C332 H332 120 . . ? C332 C333 C334 119.8(7) . . ? C332 C333 H333 120.1 . . ? C334 C333 H333 120.1 . . ? C335 C334 C333 122.0(7) . . ? C335 C334 H334 119 . . ? C333 C334 H334 119 . . ? C334 C335 C336 118.2(9) . . ? C334 C335 H335 120.9 . . ? C336 C335 H335 120.9 . . ? C335 C336 C331 121.0(7) . . ? C335 C336 H336 119.5 . . ? C331 C336 H336 119.5 . . ? C342 C341 P3 112.7(4) . . ? C342 C341 H34A 109 . . ? P3 C341 H34A 109 . . ? C342 C341 H34B 109 . . ? P3 C341 H34B 109 . . ? H34A C341 H34B 107.8 . . ? C347 C342 C343 118.6(7) . . ? C347 C342 C341 123.2(6) . . ? C343 C342 C341 118.0(7) . . ? C344 C343 C342 118.0(8) . . ? C344 C343 H343 121 . . ? C342 C343 H343 121 . . ? C343 C344 C345 123.0(7) . . ? C343 C344 H344 118.5 . . ? C345 C344 H344 118.5 . . ? C344 C345 C346 118.4(8) . . ? C344 C345 H345 120.8 . . ? C346 C345 H345 120.8 . . ? C347 C346 C345 119.7(8) . . ? C347 C346 H346 120.1 . . ? C345 C346 H346 120.1 . . ? C342 C347 C346 122.0(7) . . ? C342 C347 H347 119 . . ? C346 C347 H347 119 . . ? O1 C11 C12 118.5(5) . . ? O1 C11 C16 121.1(5) . . ? C12 C11 C16 120.4(5) . . ? C13 C12 C11 119.1(5) . . ? C13 C12 C47 120.7(5) . . ? C11 C12 C47 119.9(5) . . ? C14 C13 C12 120.8(5) . . ? C14 C13 H13 119.6 . . ? C12 C13 H13 119.6 . . ? C13 C14 C15 120.2(5) . . ? C13 C14 S1 120.3(4) . . ? C15 C14 S1 119.3(4) . . ? C16 C15 C14 120.7(5) . . ? C16 C15 H15 119.7 . . ? C14 C15 H15 119.7 . . ? C15 C16 C11 118.7(5) . . ? C15 C16 C17 121.1(5) . . ? C11 C16 C17 120.1(5) . . ? C22 C17 C16 112.1(4) . . ? C22 C17 H17A 109.2 . . ? C16 C17 H17A 109.2 . . ? C22 C17 H17B 109.2 . . ? C16 C17 H17B 109.2 . . ? H17A C17 H17B 107.9 . . ? O2 C21 C26 121.6(5) . . ? O2 C21 C22 117.8(5) . . ? C26 C21 C22 120.7(5) . . ? C21 C22 C23 117.9(5) . . ? C21 C22 C17 122.2(5) . . ? C23 C22 C17 119.8(5) . . ? C24 C23 C22 120.8(5) . . ? C24 C23 H23 119.6 . . ? C22 C23 H23 119.6 . . ? C23 C24 C25 120.4(6) . . ? C23 C24 S2 118.1(5) . . ? C25 C24 S2 121.4(5) . . ? C26 C25 C24 121.0(5) . . ? C26 C25 H25 119.5 . . ? C24 C25 H25 119.5 . . ? C25 C26 C21 119.3(5) . . ? C25 C26 C27 120.0(5) . . ? C21 C26 C27 120.7(5) . . ? C32 C27 C26 113.7(4) . . ? C32 C27 H27A 108.8 . . ? C26 C27 H27A 108.8 . . ? C32 C27 H27B 108.8 . . ? C26 C27 H27B 108.8 . . ? H27A C27 H27B 107.7 . . ? O3 C31 C36 119.2(5) . . ? O3 C31 C32 120.5(5) . . ? C36 C31 C32 120.2(5) . . ? C33 C32 C31 120.4(5) . . ? C33 C32 C27 119.2(5) . . ? C31 C32 C27 120.4(5) . . ? C32 C33 C34 119.2(6) . . ? C32 C33 H33 120.4 . . ? C34 C33 H33 120.4 . . ? C35 C34 C33 121.0(5) . . ? C35 C34 S3 119.7(5) . . ? C33 C34 S3 119.3(5) . . ? C36 C35 C34 120.0(6) . . ? C36 C35 H35 120 . . ? C34 C35 H35 120 . . ? C35 C36 C31 119.1(6) . . ? C35 C36 C37 120.3(5) . . ? C31 C36 C37 120.6(5) . . ? C42 C37 C36 113.8(6) . . ? C42 C37 H37A 108.8 . . ? C36 C37 H37A 108.8 . . ? C42 C37 H37B 108.8 . . ? C36 C37 H37B 108.8 . . ? H37A C37 H37B 107.7 . . ? O4 C41 C46 118.2(5) . . ? O4 C41 C42 120.1(6) . . ? C46 C41 C42 121.7(6) . . ? C43 C42 C41 116.8(7) . . ? C43 C42 C37 121.8(6) . . ? C41 C42 C37 121.4(6) . . ? C42 C43 C44 119.9(7) . . ? C42 C43 H43 120.1 . . ? C44 C43 H43 120.1 . . ? C45 C44 C43 120.6(6) . . ? C45 C44 S4 126.8(8) . . ? C43 C44 S4 111.7(7) . . ? C45 C44 S4' 117.9(7) . . ? C43 C44 S4' 120.7(7) . . ? C44 C45 C46 122.8(8) . . ? C44 C45 H45 118.6 . . ? C46 C45 H45 118.6 . . ? C45 C46 C41 118.1(6) . . ? C45 C46 C47 120.8(6) . . ? C41 C46 C47 121.0(6) . . ? C46 C47 C12 110.7(5) . . ? C46 C47 H47A 109.5 . . ? C12 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? C12 C47 H47B 109.5 . . ? H47A C47 H47B 108.1 . . ? C11 O1 H1 109.5 . . ? C21 O2 H2 109.5 . . ? C41 O4 H4 109.5 . . ? O12 S1 O11 111.6(4) . . ? O12 S1 O13 112.2(5) . . ? O11 S1 O13 113.0(4) . . ? O12 S1 C14 106.6(3) . . ? O11 S1 C14 107.0(3) . . ? O13 S1 C14 105.9(3) . . ? O23 S2 O22 113.3(4) . . ? O23 S2 O21 108.8(4) . . ? O22 S2 O21 111.1(4) . . ? O23 S2 C24 108.0(3) . . ? O22 S2 C24 107.8(3) . . ? O21 S2 C24 107.5(3) . . ? O33 S3 O31 108.0(5) . . ? O33 S3 O32 118.8(5) . . ? O31 S3 O32 110.7(4) . . ? O33 S3 C34 107.2(3) . . ? O31 S3 C34 106.0(4) . . ? O32 S3 C34 105.4(3) . . ? O43 S4 O41 116.3(11) . . ? O43 S4 O42 111.1(9) . . ? O41 S4 O42 105.1(10) . . ? O43 S4 C44 114.7(7) . . ? O41 S4 C44 106.1(9) . . ? O42 S4 C44 102.3(7) . . ? O45 S4' O46 123.3(13) . . ? O45 S4' O44 116.7(13) . . ? O46 S4' O44 107.7(12) . . ? O45 S4' C44 109.6(11) . . ? O46 S4' C44 97.4(10) . . ? O44 S4' C44 97.1(9) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N3A H3A O15W 0.93 1.99 2.906(13) 168.2 . N6A H6A O14W 0.93 1.95 2.875(15) 173 . N3B H3B O10W 0.93 1.83 2.758(12) 173.9 . N6B H6B O15W 0.93 1.94 2.862(14) 168.7 . N3C H3C O14W 0.93 2.08 3.002(13) 169.3 . N6C H6C O10W 0.93 2.04 2.900(15) 152.5 . O1 H1 O2 0.84 1.81 2.604(5) 156.1 . O2 H2 O3 0.84 1.63 2.460(5) 171.1 . O4 H4 O3 0.84 1.77 2.604(6) 170.8 . loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.108 0.032 0.145 139 7 ' ' 2 0.891 -0.032 0.855 139 7 ' ' 3 0.450 0.160 0.568 43 2 ' ' 4 0.950 0.339 0.068 43 2 ' ' 5 0.608 0.468 0.645 139 7 ' ' 6 0.391 0.532 0.355 139 7 ' ' 7 0.050 0.660 0.932 43 2 ' ' 8 0.550 0.839 0.432 43 2 ' ' _platon_squeeze_details ; ; # END of CIF