# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Kevin Smith' _publ_contact_author_email kevin.m.smith@ubc.ca loop_ _publ_author_name 'Wen Zhou' 'Linus Chiang' 'Brian Patrick' 'Tim Storr' 'Kevin Smith' data_ks119_0m _database_code_depnum_ccdc_archive 'CCDC 864739' #TrackingRef '- ks119_0m.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C31 H34 Cr N2' _chemical_formula_weight 486.60 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' Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.2266(14) _cell_length_b 11.0286(16) _cell_length_c 13.5053(19) _cell_angle_alpha 81.930(7) _cell_angle_beta 82.478(7) _cell_angle_gamma 72.311(7) _cell_volume 1290.6(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 5490 _cell_measurement_theta_min 2.5645 _cell_measurement_theta_max 22.783 _exptl_crystal_description irregular _exptl_crystal_colour black _exptl_crystal_size_max 0.340 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.180 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.252 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 516 _exptl_absorpt_coefficient_mu 0.464 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.723 _exptl_absorpt_correction_T_max 0.920 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 APEX II' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11493 _diffrn_reflns_av_R_equivalents 0.0392 _diffrn_reflns_av_sigmaI/netI 0.0415 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.33 _diffrn_reflns_theta_max 23.03 _reflns_number_total 3422 _reflns_number_gt 2733 _reflns_threshold_expression >2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 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. ; _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^)+(0.0600P)^2^+0.9484P] 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 3422 _refine_ls_number_parameters 308 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0631 _refine_ls_R_factor_gt 0.0444 _refine_ls_wR_factor_ref 0.1214 _refine_ls_wR_factor_gt 0.1094 _refine_ls_goodness_of_fit_ref 1.104 _refine_ls_restrained_S_all 1.104 _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 C1 C 0.0544(3) 0.4544(3) 0.7683(2) 0.0238(7) Uani 1 1 d . . . H1 H 0.0288 0.5047 0.8231 0.029 Uiso 1 1 calc R . . C2 C 0.1444(3) 0.4967(3) 0.6844(2) 0.0225(7) Uani 1 1 d . . . C3 C 0.1815(4) 0.6087(3) 0.6920(2) 0.0280(8) Uani 1 1 d . . . H3 H 0.1479 0.6491 0.7521 0.034 Uiso 1 1 calc R . . C4 C 0.2642(4) 0.6627(3) 0.6166(3) 0.0319(8) Uani 1 1 d . . . H4 H 0.2897 0.7380 0.6240 0.038 Uiso 1 1 calc R . . C5 C 0.3092(4) 0.6037(3) 0.5291(3) 0.0325(8) Uani 1 1 d . . . H5 H 0.3641 0.6410 0.4751 0.039 Uiso 1 1 calc R . . C6 C 0.2775(4) 0.4942(3) 0.5178(2) 0.0284(8) Uani 1 1 d . . . H6 H 0.3105 0.4577 0.4560 0.034 Uiso 1 1 calc R . . C7 C 0.1960(3) 0.4319(3) 0.5958(2) 0.0226(7) Uani 1 1 d . . . C8 C 0.2385(4) 0.2577(3) 0.4991(2) 0.0231(7) Uani 1 1 d . . . C9 C 0.1486(4) 0.2484(3) 0.4275(2) 0.0286(8) Uani 1 1 d . . . H9 H 0.0421 0.2909 0.4339 0.034 Uiso 1 1 calc R . . C10 C 0.2112(4) 0.1784(3) 0.3473(2) 0.0316(8) Uani 1 1 d . . . H10 H 0.1469 0.1722 0.2999 0.038 Uiso 1 1 calc R . . C11 C 0.3666(4) 0.1169(3) 0.3349(2) 0.0306(8) Uani 1 1 d . . . C12 C 0.4554(4) 0.1269(3) 0.4068(3) 0.0308(8) Uani 1 1 d . . . H12 H 0.5622 0.0856 0.4001 0.037 Uiso 1 1 calc R . . C13 C 0.3928(4) 0.1949(3) 0.4876(2) 0.0290(8) Uani 1 1 d . . . H13 H 0.4566 0.1988 0.5362 0.035 Uiso 1 1 calc R . . C14 C 0.4372(5) 0.0436(4) 0.2466(3) 0.0479(10) Uani 1 1 d . . . H14A H 0.4886 0.0948 0.1973 0.072 Uiso 1 1 calc R . . H14B H 0.3574 0.0247 0.2155 0.072 Uiso 1 1 calc R . . H14C H 0.5119 -0.0367 0.2691 0.072 Uiso 1 1 calc R . . C15 C -0.0798(4) 0.3318(3) 0.8748(2) 0.0241(8) Uani 1 1 d . . . C16 C -0.2385(4) 0.3628(3) 0.8807(2) 0.0262(8) Uani 1 1 d . . . C17 C -0.3151(4) 0.3376(3) 0.9731(2) 0.0334(8) Uani 1 1 d . . . H17 H -0.4235 0.3593 0.9796 0.040 Uiso 1 1 calc R . . C18 C -0.2363(4) 0.2816(3) 1.0552(3) 0.0356(9) Uani 1 1 d . . . H18 H -0.2908 0.2658 1.1180 0.043 Uiso 1 1 calc R . . C19 C -0.0801(4) 0.2482(3) 1.0474(2) 0.0325(8) Uani 1 1 d . . . H19 H -0.0274 0.2079 1.1046 0.039 Uiso 1 1 calc R . . C20 C 0.0027(4) 0.2724(3) 0.9570(2) 0.0268(8) Uani 1 1 d . . . C21 C 0.1754(4) 0.2327(3) 0.9506(2) 0.0351(9) Uani 1 1 d . . . H21 H 0.2134 0.2520 0.8791 0.042 Uiso 1 1 calc R . . C22 C 0.2416(4) 0.0898(4) 0.9794(3) 0.0502(11) Uani 1 1 d . . . H22A H 0.3533 0.0678 0.9746 0.075 Uiso 1 1 calc R . . H22B H 0.2111 0.0422 0.9338 0.075 Uiso 1 1 calc R . . H22C H 0.2029 0.0674 1.0485 0.075 Uiso 1 1 calc R . . C23 C 0.2324(5) 0.3087(4) 1.0141(3) 0.0524(11) Uani 1 1 d . . . H23A H 0.3444 0.2812 1.0080 0.079 Uiso 1 1 calc R . . H23B H 0.1940 0.2941 1.0846 0.079 Uiso 1 1 calc R . . H23C H 0.1956 0.4001 0.9908 0.079 Uiso 1 1 calc R . . C24 C -0.3268(4) 0.4255(3) 0.7897(2) 0.0297(8) Uani 1 1 d . . . H24 H -0.2591 0.3958 0.7283 0.036 Uiso 1 1 calc R . . C25 C -0.4729(4) 0.3883(4) 0.7896(3) 0.0416(9) Uani 1 1 d . . . H25A H -0.5238 0.4310 0.7294 0.062 Uiso 1 1 calc R . . H25B H -0.5411 0.4148 0.8497 0.062 Uiso 1 1 calc R . . H25C H -0.4477 0.2954 0.7896 0.062 Uiso 1 1 calc R . . C26 C -0.3622(4) 0.5698(3) 0.7817(3) 0.0382(9) Uani 1 1 d . . . H26A H -0.4181 0.6083 0.7228 0.057 Uiso 1 1 calc R . . H26B H -0.2666 0.5928 0.7749 0.057 Uiso 1 1 calc R . . H26C H -0.4248 0.6015 0.8424 0.057 Uiso 1 1 calc R . . C27 C -0.1329(5) 0.1144(4) 0.7034(4) 0.0523(12) Uani 1 1 d . . . H27 H -0.2380 0.1583 0.7175 0.063 Uiso 1 1 calc R . . C28 C -0.0571(4) 0.0955(3) 0.6088(3) 0.0408(10) Uani 1 1 d . . . H28 H -0.1005 0.1237 0.5466 0.049 Uiso 1 1 calc R . . C29 C 0.0945(4) 0.0276(3) 0.6215(3) 0.0337(9) Uani 1 1 d . . . H29 H 0.1730 0.0034 0.5689 0.040 Uiso 1 1 calc R . . C30 C 0.1126(5) 0.0007(3) 0.7245(3) 0.0421(10) Uani 1 1 d . . . H30 H 0.2034 -0.0472 0.7544 0.051 Uiso 1 1 calc R . . C31 C -0.0287(6) 0.0581(4) 0.7745(3) 0.0506(11) Uani 1 1 d . . . H31 H -0.0503 0.0587 0.8452 0.061 Uiso 1 1 calc R . . N1 N 0.0031(3) 0.3557(2) 0.77901(18) 0.0239(6) Uani 1 1 d . . . N2 N 0.1688(3) 0.3211(2) 0.58632(18) 0.0235(6) Uani 1 1 d . . . Cr01 Cr 0.04819(6) 0.22355(5) 0.68130(4) 0.0283(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0242(17) 0.0261(18) 0.0201(17) -0.0015(14) -0.0001(14) -0.0070(15) C2 0.0223(17) 0.0201(17) 0.0244(18) 0.0031(14) -0.0014(14) -0.0077(14) C3 0.0286(19) 0.0267(19) 0.0286(19) -0.0015(15) -0.0019(16) -0.0089(15) C4 0.033(2) 0.0231(18) 0.043(2) 0.0026(17) -0.0030(17) -0.0150(16) C5 0.032(2) 0.029(2) 0.035(2) 0.0079(17) 0.0043(16) -0.0139(16) C6 0.0322(19) 0.0268(19) 0.0228(18) 0.0019(15) 0.0081(15) -0.0102(15) C7 0.0222(17) 0.0228(18) 0.0202(17) 0.0027(14) -0.0001(14) -0.0058(14) C8 0.031(2) 0.0196(17) 0.0173(17) 0.0052(14) 0.0064(15) -0.0130(15) C9 0.0284(19) 0.0302(19) 0.0238(19) 0.0045(16) 0.0020(16) -0.0088(15) C10 0.040(2) 0.036(2) 0.0213(18) 0.0031(16) 0.0008(16) -0.0188(17) C11 0.040(2) 0.0285(19) 0.0251(19) -0.0012(15) 0.0092(17) -0.0180(17) C12 0.0266(19) 0.0260(18) 0.035(2) -0.0016(17) 0.0113(17) -0.0076(15) C13 0.031(2) 0.0309(19) 0.0273(19) 0.0038(16) -0.0014(16) -0.0165(16) C14 0.056(3) 0.051(2) 0.039(2) -0.012(2) 0.013(2) -0.023(2) C15 0.031(2) 0.0243(17) 0.0190(17) -0.0034(14) 0.0039(15) -0.0134(15) C16 0.032(2) 0.0232(17) 0.0230(18) 0.0017(14) 0.0018(15) -0.0115(15) C17 0.0278(19) 0.040(2) 0.029(2) 0.0005(17) 0.0084(16) -0.0122(16) C18 0.038(2) 0.043(2) 0.0226(19) 0.0028(17) 0.0098(17) -0.0155(18) C19 0.038(2) 0.038(2) 0.0198(18) 0.0029(16) 0.0013(16) -0.0122(17) C20 0.0296(19) 0.0300(18) 0.0218(18) -0.0024(15) 0.0033(15) -0.0125(15) C21 0.033(2) 0.049(2) 0.0210(18) 0.0023(17) 0.0008(16) -0.0125(17) C22 0.039(2) 0.055(3) 0.049(2) 0.001(2) -0.005(2) -0.005(2) C23 0.046(2) 0.067(3) 0.049(3) 0.002(2) -0.004(2) -0.028(2) C24 0.0279(19) 0.035(2) 0.0241(18) -0.0003(15) 0.0021(15) -0.0095(16) C25 0.034(2) 0.049(2) 0.040(2) 0.0021(19) -0.0054(18) -0.0123(18) C26 0.042(2) 0.036(2) 0.031(2) 0.0061(17) -0.0011(17) -0.0088(17) C27 0.044(2) 0.038(2) 0.079(3) -0.024(2) 0.025(3) -0.024(2) C28 0.052(3) 0.031(2) 0.049(3) -0.0049(18) -0.013(2) -0.0229(19) C29 0.050(2) 0.0229(18) 0.029(2) -0.0047(15) 0.0054(17) -0.0134(17) C30 0.065(3) 0.026(2) 0.039(2) 0.0059(17) -0.007(2) -0.0204(19) C31 0.089(3) 0.040(2) 0.033(2) -0.004(2) 0.020(2) -0.044(2) N1 0.0270(15) 0.0280(15) 0.0166(14) 0.0029(12) 0.0030(12) -0.0121(13) N2 0.0288(15) 0.0225(15) 0.0191(14) 0.0023(12) 0.0026(12) -0.0113(12) Cr01 0.0393(4) 0.0270(3) 0.0217(3) -0.0006(2) 0.0073(2) -0.0192(3) _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 C1 N1 1.296(4) . ? C1 C2 1.425(4) . ? C1 H1 0.9500 . ? C2 C3 1.398(4) . ? C2 C7 1.433(4) . ? C3 C4 1.370(5) . ? C3 H3 0.9500 . ? C4 C5 1.385(5) . ? C4 H4 0.9500 . ? C5 C6 1.359(5) . ? C5 H5 0.9500 . ? C6 C7 1.432(4) . ? C6 H6 0.9500 . ? C7 N2 1.346(4) . ? C8 C13 1.380(5) . ? C8 C9 1.386(4) . ? C8 N2 1.432(4) . ? C9 C10 1.380(5) . ? C9 H9 0.9500 . ? C10 C11 1.386(5) . ? C10 H10 0.9500 . ? C11 C12 1.386(5) . ? C11 C14 1.500(5) . ? C12 C13 1.374(5) . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.392(5) . ? C15 C20 1.399(4) . ? C15 N1 1.447(4) . ? C16 C17 1.387(5) . ? C16 C24 1.529(4) . ? C17 C18 1.372(5) . ? C17 H17 0.9500 . ? C18 C19 1.369(5) . ? C18 H18 0.9500 . ? C19 C20 1.390(5) . ? C19 H19 0.9500 . ? C20 C21 1.513(5) . ? C21 C23 1.517(5) . ? C21 C22 1.521(5) . ? C21 H21 1.0000 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C26 1.516(5) . ? C24 C25 1.523(5) . ? C24 H24 1.0000 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C28 1.385(5) . ? C27 C31 1.394(6) . ? C27 Cr01 2.307(4) . ? C27 H27 0.9500 . ? C28 C29 1.391(5) . ? C28 Cr01 2.317(3) . ? C28 H28 0.9500 . ? C29 C30 1.402(5) . ? C29 Cr01 2.311(3) . ? C29 H29 0.9500 . ? C30 C31 1.394(6) . ? C30 Cr01 2.353(3) . ? C30 H30 0.9500 . ? C31 Cr01 2.308(3) . ? C31 H31 0.9500 . ? N1 Cr01 2.016(3) . ? N2 Cr01 2.002(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C2 128.0(3) . . ? N1 C1 H1 116.0 . . ? C2 C1 H1 116.0 . . ? C3 C2 C1 116.0(3) . . ? C3 C2 C7 120.0(3) . . ? C1 C2 C7 123.9(3) . . ? C4 C3 C2 122.7(3) . . ? C4 C3 H3 118.6 . . ? C2 C3 H3 118.6 . . ? C3 C4 C5 117.6(3) . . ? C3 C4 H4 121.2 . . ? C5 C4 H4 121.2 . . ? C6 C5 C4 122.2(3) . . ? C6 C5 H5 118.9 . . ? C4 C5 H5 118.9 . . ? C5 C6 C7 122.2(3) . . ? C5 C6 H6 118.9 . . ? C7 C6 H6 118.9 . . ? N2 C7 C6 122.4(3) . . ? N2 C7 C2 122.4(3) . . ? C6 C7 C2 115.2(3) . . ? C13 C8 C9 118.0(3) . . ? C13 C8 N2 121.8(3) . . ? C9 C8 N2 120.0(3) . . ? C10 C9 C8 121.1(3) . . ? C10 C9 H9 119.4 . . ? C8 C9 H9 119.4 . . ? C9 C10 C11 120.9(3) . . ? C9 C10 H10 119.5 . . ? C11 C10 H10 119.5 . . ? C10 C11 C12 117.5(3) . . ? C10 C11 C14 121.6(3) . . ? C12 C11 C14 120.9(3) . . ? C13 C12 C11 121.7(3) . . ? C13 C12 H12 119.2 . . ? C11 C12 H12 119.2 . . ? C12 C13 C8 120.8(3) . . ? C12 C13 H13 119.6 . . ? C8 C13 H13 119.6 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 C20 122.2(3) . . ? C16 C15 N1 118.9(3) . . ? C20 C15 N1 118.8(3) . . ? C17 C16 C15 117.8(3) . . ? C17 C16 C24 120.6(3) . . ? C15 C16 C24 121.6(3) . . ? C18 C17 C16 120.9(3) . . ? C18 C17 H17 119.6 . . ? C16 C17 H17 119.6 . . ? C19 C18 C17 120.6(3) . . ? C19 C18 H18 119.7 . . ? C17 C18 H18 119.7 . . ? C18 C19 C20 121.0(3) . . ? C18 C19 H19 119.5 . . ? C20 C19 H19 119.5 . . ? C19 C20 C15 117.4(3) . . ? C19 C20 C21 119.7(3) . . ? C15 C20 C21 122.8(3) . . ? C20 C21 C23 111.5(3) . . ? C20 C21 C22 111.8(3) . . ? C23 C21 C22 110.6(3) . . ? C20 C21 H21 107.6 . . ? C23 C21 H21 107.6 . . ? C22 C21 H21 107.6 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C26 C24 C25 110.2(3) . . ? C26 C24 C16 110.6(3) . . ? C25 C24 C16 113.3(3) . . ? C26 C24 H24 107.5 . . ? C25 C24 H24 107.5 . . ? C16 C24 H24 107.5 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C27 C31 108.3(4) . . ? C28 C27 Cr01 73.0(2) . . ? C31 C27 Cr01 72.5(2) . . ? C28 C27 H27 125.9 . . ? C31 C27 H27 125.9 . . ? Cr01 C27 H27 120.5 . . ? C27 C28 C29 107.5(4) . . ? C27 C28 Cr01 72.2(2) . . ? C29 C28 Cr01 72.29(19) . . ? C27 C28 H28 126.3 . . ? C29 C28 H28 126.3 . . ? Cr01 C28 H28 121.1 . . ? C28 C29 C30 109.0(4) . . ? C28 C29 Cr01 72.72(19) . . ? C30 C29 Cr01 74.1(2) . . ? C28 C29 H29 125.5 . . ? C30 C29 H29 125.5 . . ? Cr01 C29 H29 119.4 . . ? C31 C30 C29 106.5(4) . . ? C31 C30 Cr01 70.8(2) . . ? C29 C30 Cr01 70.90(19) . . ? C31 C30 H30 126.8 . . ? C29 C30 H30 126.8 . . ? Cr01 C30 H30 123.2 . . ? C27 C31 C30 108.6(3) . . ? C27 C31 Cr01 72.4(2) . . ? C30 C31 Cr01 74.4(2) . . ? C27 C31 H31 125.7 . . ? C30 C31 H31 125.7 . . ? Cr01 C31 H31 119.4 . . ? C1 N1 C15 116.2(3) . . ? C1 N1 Cr01 125.9(2) . . ? C15 N1 Cr01 117.51(19) . . ? C7 N2 C8 117.9(2) . . ? C7 N2 Cr01 129.2(2) . . ? C8 N2 Cr01 112.92(18) . . ? N2 Cr01 N1 90.45(10) . . ? N2 Cr01 C27 147.74(15) . . ? N1 Cr01 C27 111.69(13) . . ? N2 Cr01 C31 162.05(14) . . ? N1 Cr01 C31 103.15(12) . . ? C27 Cr01 C31 35.16(15) . . ? N2 Cr01 C29 106.67(11) . . ? N1 Cr01 C29 159.93(11) . . ? C27 Cr01 C29 57.99(13) . . ? C31 Cr01 C29 58.03(13) . . ? N2 Cr01 C28 115.71(13) . . ? N1 Cr01 C28 143.90(13) . . ? C27 Cr01 C28 34.87(14) . . ? C31 Cr01 C28 58.30(14) . . ? C29 Cr01 C28 34.98(13) . . ? N2 Cr01 C30 127.27(13) . . ? N1 Cr01 C30 125.43(12) . . ? C27 Cr01 C30 58.15(15) . . ? C31 Cr01 C30 34.80(14) . . ? C29 Cr01 C30 34.97(12) . . ? C28 Cr01 C30 58.30(13) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 C3 178.7(3) . . . . ? N1 C1 C2 C7 -1.1(5) . . . . ? C1 C2 C3 C4 -178.4(3) . . . . ? C7 C2 C3 C4 1.4(5) . . . . ? C2 C3 C4 C5 1.2(5) . . . . ? C3 C4 C5 C6 -1.8(5) . . . . ? C4 C5 C6 C7 -0.3(5) . . . . ? C5 C6 C7 N2 -177.7(3) . . . . ? C5 C6 C7 C2 2.8(4) . . . . ? C3 C2 C7 N2 177.2(3) . . . . ? C1 C2 C7 N2 -3.0(5) . . . . ? C3 C2 C7 C6 -3.3(4) . . . . ? C1 C2 C7 C6 176.5(3) . . . . ? C13 C8 C9 C10 0.1(4) . . . . ? N2 C8 C9 C10 -174.3(3) . . . . ? C8 C9 C10 C11 -1.1(5) . . . . ? C9 C10 C11 C12 1.1(5) . . . . ? C9 C10 C11 C14 -178.2(3) . . . . ? C10 C11 C12 C13 0.0(5) . . . . ? C14 C11 C12 C13 179.3(3) . . . . ? C11 C12 C13 C8 -1.0(5) . . . . ? C9 C8 C13 C12 0.9(4) . . . . ? N2 C8 C13 C12 175.3(3) . . . . ? C20 C15 C16 C17 2.5(5) . . . . ? N1 C15 C16 C17 179.3(3) . . . . ? C20 C15 C16 C24 -178.9(3) . . . . ? N1 C15 C16 C24 -2.1(4) . . . . ? C15 C16 C17 C18 -1.3(5) . . . . ? C24 C16 C17 C18 -179.9(3) . . . . ? C16 C17 C18 C19 -0.6(5) . . . . ? C17 C18 C19 C20 1.3(5) . . . . ? C18 C19 C20 C15 -0.1(5) . . . . ? C18 C19 C20 C21 -179.2(3) . . . . ? C16 C15 C20 C19 -1.9(5) . . . . ? N1 C15 C20 C19 -178.6(3) . . . . ? C16 C15 C20 C21 177.2(3) . . . . ? N1 C15 C20 C21 0.4(5) . . . . ? C19 C20 C21 C23 -66.6(4) . . . . ? C15 C20 C21 C23 114.4(4) . . . . ? C19 C20 C21 C22 57.8(4) . . . . ? C15 C20 C21 C22 -121.2(3) . . . . ? C17 C16 C24 C26 91.5(4) . . . . ? C15 C16 C24 C26 -87.1(4) . . . . ? C17 C16 C24 C25 -32.8(4) . . . . ? C15 C16 C24 C25 148.6(3) . . . . ? C31 C27 C28 C29 -0.2(4) . . . . ? Cr01 C27 C28 C29 64.1(2) . . . . ? C31 C27 C28 Cr01 -64.3(3) . . . . ? C27 C28 C29 C30 1.7(4) . . . . ? Cr01 C28 C29 C30 65.8(2) . . . . ? C27 C28 C29 Cr01 -64.1(2) . . . . ? C28 C29 C30 C31 -2.6(4) . . . . ? Cr01 C29 C30 C31 62.3(2) . . . . ? C28 C29 C30 Cr01 -64.9(2) . . . . ? C28 C27 C31 C30 -1.4(4) . . . . ? Cr01 C27 C31 C30 -66.1(2) . . . . ? C28 C27 C31 Cr01 64.6(3) . . . . ? C29 C30 C31 C27 2.4(4) . . . . ? Cr01 C30 C31 C27 64.8(2) . . . . ? C29 C30 C31 Cr01 -62.3(2) . . . . ? C2 C1 N1 C15 177.1(3) . . . . ? C2 C1 N1 Cr01 4.3(5) . . . . ? C16 C15 N1 C1 104.0(3) . . . . ? C20 C15 N1 C1 -79.2(4) . . . . ? C16 C15 N1 Cr01 -82.5(3) . . . . ? C20 C15 N1 Cr01 94.3(3) . . . . ? C6 C7 N2 C8 6.7(4) . . . . ? C2 C7 N2 C8 -173.8(3) . . . . ? C6 C7 N2 Cr01 -176.1(2) . . . . ? C2 C7 N2 Cr01 3.4(4) . . . . ? C13 C8 N2 C7 73.1(4) . . . . ? C9 C8 N2 C7 -112.7(3) . . . . ? C13 C8 N2 Cr01 -104.5(3) . . . . ? C9 C8 N2 Cr01 69.7(3) . . . . ? C7 N2 Cr01 N1 -0.7(3) . . . . ? C8 N2 Cr01 N1 176.6(2) . . . . ? C7 N2 Cr01 C27 134.2(3) . . . . ? C8 N2 Cr01 C27 -48.5(3) . . . . ? C7 N2 Cr01 C31 -140.4(4) . . . . ? C8 N2 Cr01 C31 36.9(5) . . . . ? C7 N2 Cr01 C29 -170.0(3) . . . . ? C8 N2 Cr01 C29 7.3(2) . . . . ? C7 N2 Cr01 C28 153.6(3) . . . . ? C8 N2 Cr01 C28 -29.1(2) . . . . ? C7 N2 Cr01 C30 -137.9(3) . . . . ? C8 N2 Cr01 C30 39.4(3) . . . . ? C1 N1 Cr01 N2 -3.0(3) . . . . ? C15 N1 Cr01 N2 -175.8(2) . . . . ? C1 N1 Cr01 C27 -159.0(3) . . . . ? C15 N1 Cr01 C27 28.2(3) . . . . ? C1 N1 Cr01 C31 165.2(3) . . . . ? C15 N1 Cr01 C31 -7.6(2) . . . . ? C1 N1 Cr01 C29 146.0(3) . . . . ? C15 N1 Cr01 C29 -26.8(4) . . . . ? C1 N1 Cr01 C28 -141.4(3) . . . . ? C15 N1 Cr01 C28 45.9(3) . . . . ? C1 N1 Cr01 C30 135.5(3) . . . . ? C15 N1 Cr01 C30 -37.3(3) . . . . ? C28 C27 Cr01 N2 31.6(4) . . . . ? C31 C27 Cr01 N2 147.8(3) . . . . ? C28 C27 Cr01 N1 161.8(2) . . . . ? C31 C27 Cr01 N1 -82.0(2) . . . . ? C28 C27 Cr01 C31 -116.2(3) . . . . ? C28 C27 Cr01 C29 -37.5(2) . . . . ? C31 C27 Cr01 C29 78.6(2) . . . . ? C31 C27 Cr01 C28 116.2(3) . . . . ? C28 C27 Cr01 C30 -79.0(2) . . . . ? C31 C27 Cr01 C30 37.2(2) . . . . ? C27 C31 Cr01 N2 -112.5(5) . . . . ? C30 C31 Cr01 N2 3.4(6) . . . . ? C27 C31 Cr01 N1 109.1(2) . . . . ? C30 C31 Cr01 N1 -135.0(2) . . . . ? C30 C31 Cr01 C27 115.9(3) . . . . ? C27 C31 Cr01 C29 -78.5(2) . . . . ? C30 C31 Cr01 C29 37.4(2) . . . . ? C27 C31 Cr01 C28 -37.1(2) . . . . ? C30 C31 Cr01 C28 78.8(2) . . . . ? C27 C31 Cr01 C30 -115.9(3) . . . . ? C28 C29 Cr01 N2 -111.2(2) . . . . ? C30 C29 Cr01 N2 132.4(2) . . . . ? C28 C29 Cr01 N1 101.3(4) . . . . ? C30 C29 Cr01 N1 -15.1(5) . . . . ? C28 C29 Cr01 C27 37.4(2) . . . . ? C30 C29 Cr01 C27 -78.9(3) . . . . ? C28 C29 Cr01 C31 79.1(3) . . . . ? C30 C29 Cr01 C31 -37.2(2) . . . . ? C30 C29 Cr01 C28 -116.3(3) . . . . ? C28 C29 Cr01 C30 116.3(3) . . . . ? C27 C28 Cr01 N2 -161.9(2) . . . . ? C29 C28 Cr01 N2 82.4(2) . . . . ? C27 C28 Cr01 N1 -29.5(3) . . . . ? C29 C28 Cr01 N1 -145.2(2) . . . . ? C29 C28 Cr01 C27 -115.7(3) . . . . ? C27 C28 Cr01 C31 37.4(2) . . . . ? C29 C28 Cr01 C31 -78.3(2) . . . . ? C27 C28 Cr01 C29 115.7(3) . . . . ? C27 C28 Cr01 C30 78.6(3) . . . . ? C29 C28 Cr01 C30 -37.1(2) . . . . ? C31 C30 Cr01 N2 -178.7(2) . . . . ? C29 C30 Cr01 N2 -62.7(3) . . . . ? C31 C30 Cr01 N1 57.7(3) . . . . ? C29 C30 Cr01 N1 173.7(2) . . . . ? C31 C30 Cr01 C27 -37.6(2) . . . . ? C29 C30 Cr01 C27 78.4(3) . . . . ? C29 C30 Cr01 C31 116.0(4) . . . . ? C31 C30 Cr01 C29 -116.0(4) . . . . ? C31 C30 Cr01 C28 -78.9(3) . . . . ? C29 C30 Cr01 C28 37.2(2) . . . . ? _diffrn_measured_fraction_theta_max 0.949 _diffrn_reflns_theta_full 23.03 _diffrn_measured_fraction_theta_full 0.949 _refine_diff_density_max 0.430 _refine_diff_density_min -0.487 _refine_diff_density_rms 0.064 # Attachment '- ks131_0m-zw329-3.cif' data_ks131_0m _database_code_depnum_ccdc_archive 'CCDC 864740' #TrackingRef '- ks131_0m-zw329-3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H52 Cr N2 O' _chemical_formula_weight 628.84 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' Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.1823(7) _cell_length_b 12.3521(7) _cell_length_c 13.2389(8) _cell_angle_alpha 111.688(3) _cell_angle_beta 106.727(3) _cell_angle_gamma 91.867(3) _cell_volume 1751.06(18) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 512 _cell_measurement_theta_min 2.866 _cell_measurement_theta_max 27.951 _exptl_crystal_description tablet _exptl_crystal_colour black _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.450 _exptl_crystal_size_min 0.350 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.193 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 676 _exptl_absorpt_coefficient_mu 0.359 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.760 _exptl_absorpt_correction_T_max 0.882 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 APEX II' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 45684 _diffrn_reflns_av_R_equivalents 0.0304 _diffrn_reflns_av_sigmaI/netI 0.0239 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.75 _diffrn_reflns_theta_max 28.05 _reflns_number_total 8362 _reflns_number_gt 7338 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.9100P] 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 8362 _refine_ls_number_parameters 397 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0427 _refine_ls_R_factor_gt 0.0355 _refine_ls_wR_factor_ref 0.0989 _refine_ls_wR_factor_gt 0.0937 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.001 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 C1 C 0.61468(14) 0.13901(17) 0.97270(14) 0.0325(4) Uani 1 1 d . . . H1A H 0.6516 0.1455 0.9180 0.049 Uiso 1 1 calc R . . H1B H 0.5817 0.0565 0.9485 0.049 Uiso 1 1 calc R . . H1C H 0.6727 0.1663 1.0493 0.049 Uiso 1 1 calc R . . C2 C 0.56697(15) 0.34248(15) 1.00481(15) 0.0313(3) Uani 1 1 d . . . H2A H 0.6062 0.3437 0.9501 0.047 Uiso 1 1 calc R . . H2B H 0.6225 0.3764 1.0829 0.047 Uiso 1 1 calc R . . H2C H 0.5034 0.3889 0.9997 0.047 Uiso 1 1 calc R . . C3 C 0.51810(12) 0.21500(13) 0.97625(12) 0.0221(3) Uani 1 1 d . . . H3 H 0.4594 0.1839 0.8976 0.027 Uiso 1 1 calc R . . C4 C 0.45649(12) 0.20978(12) 1.05916(11) 0.0188(3) Uani 1 1 d . . . C5 C 0.51438(14) 0.19037(13) 1.15682(12) 0.0254(3) Uani 1 1 d . . . H5 H 0.5927 0.1773 1.1698 0.030 Uiso 1 1 calc R . . C6 C 0.46014(15) 0.18980(14) 1.23523(13) 0.0281(3) Uani 1 1 d . . . H6 H 0.5010 0.1758 1.3009 0.034 Uiso 1 1 calc R . . C7 C 0.34658(15) 0.20963(13) 1.21800(12) 0.0256(3) Uani 1 1 d . . . H7 H 0.3100 0.2088 1.2722 0.031 Uiso 1 1 calc R . . C8 C 0.28430(13) 0.23097(12) 1.12215(12) 0.0202(3) Uani 1 1 d . . . C9 C 0.16064(13) 0.25521(14) 1.10843(13) 0.0257(3) Uani 1 1 d . . . H9 H 0.1259 0.2539 1.0297 0.031 Uiso 1 1 calc R . . C10 C 0.08555(17) 0.16096(18) 1.11970(16) 0.0411(4) Uani 1 1 d . . . H10A H 0.0067 0.1799 1.1104 0.062 Uiso 1 1 calc R . . H10B H 0.1190 0.1591 1.1957 0.062 Uiso 1 1 calc R . . H10C H 0.0830 0.0837 1.0602 0.062 Uiso 1 1 calc R . . C11 C 0.15822(15) 0.37796(16) 1.19555(15) 0.0333(4) Uani 1 1 d . . . H11A H 0.0776 0.3915 1.1850 0.050 Uiso 1 1 calc R . . H11B H 0.2011 0.4382 1.1836 0.050 Uiso 1 1 calc R . . H11C H 0.1944 0.3825 1.2737 0.050 Uiso 1 1 calc R . . C12 C 0.34077(12) 0.22997(11) 1.04261(11) 0.0172(3) Uani 1 1 d . . . C13 C 0.26014(12) 0.36245(12) 0.96088(12) 0.0183(3) Uani 1 1 d . . . H13 H 0.3033 0.4274 1.0293 0.022 Uiso 1 1 calc R . . C14 C 0.17458(12) 0.37721(12) 0.87393(12) 0.0198(3) Uani 1 1 d . . . H14 H 0.1561 0.4530 0.8797 0.024 Uiso 1 1 calc R . . C15 C 0.01426(12) 0.28903(12) 0.70271(12) 0.0195(3) Uani 1 1 d . . . C16 C -0.09253(13) 0.26610(13) 0.71791(13) 0.0237(3) Uani 1 1 d . . . C17 C -0.09874(13) 0.24067(14) 0.82014(13) 0.0261(3) Uani 1 1 d . . . H17 H -0.0212 0.2230 0.8563 0.031 Uiso 1 1 calc R . . C18 C -0.18969(15) 0.13508(18) 0.78873(16) 0.0385(4) Uani 1 1 d . . . H18A H -0.1888 0.1238 0.8584 0.058 Uiso 1 1 calc R . . H18B H -0.1719 0.0640 0.7352 0.058 Uiso 1 1 calc R . . H18C H -0.2667 0.1498 0.7524 0.058 Uiso 1 1 calc R . . C19 C -0.12218(18) 0.35016(18) 0.90979(16) 0.0422(4) Uani 1 1 d . . . H19A H -0.1258 0.3329 0.9754 0.063 Uiso 1 1 calc R . . H19B H -0.1962 0.3717 0.8754 0.063 Uiso 1 1 calc R . . H19C H -0.0595 0.4158 0.9358 0.063 Uiso 1 1 calc R . . C20 C -0.19378(14) 0.27516(15) 0.64068(14) 0.0305(3) Uani 1 1 d . . . H20 H -0.2667 0.2589 0.6491 0.037 Uiso 1 1 calc R . . C21 C -0.18972(14) 0.30727(16) 0.55243(14) 0.0339(4) Uani 1 1 d . . . H21 H -0.2595 0.3124 0.5002 0.041 Uiso 1 1 calc R . . C22 C -0.08409(15) 0.33201(15) 0.53984(14) 0.0302(3) Uani 1 1 d . . . H22 H -0.0823 0.3548 0.4791 0.036 Uiso 1 1 calc R . . C23 C 0.01997(13) 0.32428(13) 0.61435(13) 0.0233(3) Uani 1 1 d . . . C24 C 0.13522(14) 0.36071(14) 0.60399(14) 0.0278(3) Uani 1 1 d . . . H24 H 0.1950 0.3216 0.6413 0.033 Uiso 1 1 calc R . . C25 C 0.17203(17) 0.49493(16) 0.66870(17) 0.0385(4) Uani 1 1 d . . . H25A H 0.2464 0.5180 0.6619 0.058 Uiso 1 1 calc R . . H25B H 0.1802 0.5171 0.7499 0.058 Uiso 1 1 calc R . . H25C H 0.1129 0.5352 0.6355 0.058 Uiso 1 1 calc R . . C26 C 0.13273(17) 0.32492(18) 0.47958(16) 0.0376(4) Uani 1 1 d . . . H26A H 0.2092 0.3508 0.4786 0.056 Uiso 1 1 calc R . . H26B H 0.0743 0.3621 0.4412 0.056 Uiso 1 1 calc R . . H26C H 0.1131 0.2390 0.4393 0.056 Uiso 1 1 calc R . . C27 C 0.36634(13) 0.15357(12) 0.63958(11) 0.0196(3) Uani 1 1 d . . . C28 C 0.46403(16) 0.08064(16) 0.66235(16) 0.0340(4) Uani 1 1 d . . . H28A H 0.5233 0.1268 0.7364 0.051 Uiso 1 1 calc R . . H28B H 0.4992 0.0610 0.6011 0.051 Uiso 1 1 calc R . . H28C H 0.4316 0.0078 0.6639 0.051 Uiso 1 1 calc R . . C29 C 0.27427(16) 0.08063(14) 0.52396(13) 0.0314(4) Uani 1 1 d . . . H29A H 0.2390 0.0102 0.5274 0.047 Uiso 1 1 calc R . . H29B H 0.3106 0.0569 0.4635 0.047 Uiso 1 1 calc R . . H29C H 0.2143 0.1281 0.5068 0.047 Uiso 1 1 calc R . . C30 C 0.42268(12) 0.26459(12) 0.63584(12) 0.0192(3) Uani 1 1 d . . . C31 C 0.43970(13) 0.37435(13) 0.72538(12) 0.0233(3) Uani 1 1 d . . . H31 H 0.4137 0.3812 0.7883 0.028 Uiso 1 1 calc R . . C32 C 0.49441(14) 0.47426(14) 0.72387(13) 0.0284(3) Uani 1 1 d . . . H32 H 0.5055 0.5484 0.7858 0.034 Uiso 1 1 calc R . . C33 C 0.53280(14) 0.46662(14) 0.63316(14) 0.0277(3) Uani 1 1 d . . . H33 H 0.5701 0.5349 0.6324 0.033 Uiso 1 1 calc R . . C34 C 0.51614(13) 0.35799(14) 0.54332(13) 0.0258(3) Uani 1 1 d . . . H34 H 0.5413 0.3518 0.4801 0.031 Uiso 1 1 calc R . . C35 C 0.46286(13) 0.25830(13) 0.54538(12) 0.0226(3) Uani 1 1 d . . . H35 H 0.4535 0.1841 0.4840 0.027 Uiso 1 1 calc R . . C36 C 0.03930(13) 0.00833(13) 0.69598(14) 0.0259(3) Uani 1 1 d . . . H36 H -0.0344 0.0273 0.6649 0.031 Uiso 1 1 calc R . . C37 C 0.11608(14) -0.03693(13) 0.63574(13) 0.0269(3) Uani 1 1 d . . . H37 H 0.1040 -0.0535 0.5570 0.032 Uiso 1 1 calc R . . C38 C 0.21470(15) -0.05362(13) 0.71267(15) 0.0301(3) Uani 1 1 d . . . H38 H 0.2807 -0.0835 0.6948 0.036 Uiso 1 1 calc R . . C39 C 0.19838(15) -0.01840(13) 0.81998(15) 0.0315(4) Uani 1 1 d . . . H39 H 0.2513 -0.0206 0.8875 0.038 Uiso 1 1 calc R . . C40 C 0.08974(15) 0.02102(13) 0.81066(14) 0.0282(3) Uani 1 1 d . . . H40 H 0.0568 0.0506 0.8706 0.034 Uiso 1 1 calc R . . N001 N 0.11926(10) 0.27938(10) 0.78132(10) 0.0170(2) Uani 1 1 d . . . N002 N 0.27865(9) 0.25143(10) 0.94322(9) 0.0154(2) Uani 1 1 d . . . O001 O 0.32076(8) 0.18816(9) 0.73092(8) 0.0195(2) Uani 1 1 d . . . Cr01 Cr 0.202230(18) 0.142846(18) 0.779419(17) 0.01472(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0247(8) 0.0449(10) 0.0282(8) 0.0137(7) 0.0088(7) 0.0131(7) C2 0.0306(8) 0.0365(9) 0.0307(8) 0.0167(7) 0.0114(7) 0.0012(7) C3 0.0187(7) 0.0300(7) 0.0155(6) 0.0084(6) 0.0031(5) 0.0047(6) C4 0.0223(7) 0.0162(6) 0.0139(6) 0.0042(5) 0.0029(5) 0.0018(5) C5 0.0307(8) 0.0248(7) 0.0167(7) 0.0070(6) 0.0030(6) 0.0086(6) C6 0.0439(9) 0.0249(7) 0.0151(7) 0.0100(6) 0.0055(6) 0.0109(7) C7 0.0400(9) 0.0214(7) 0.0160(7) 0.0081(6) 0.0096(6) 0.0014(6) C8 0.0257(7) 0.0163(6) 0.0165(6) 0.0049(5) 0.0065(5) -0.0023(5) C9 0.0245(7) 0.0335(8) 0.0188(7) 0.0097(6) 0.0084(6) -0.0036(6) C10 0.0372(10) 0.0531(11) 0.0326(9) 0.0179(8) 0.0118(8) -0.0152(8) C11 0.0289(8) 0.0419(10) 0.0290(8) 0.0104(7) 0.0137(7) 0.0077(7) C12 0.0219(7) 0.0138(6) 0.0130(6) 0.0044(5) 0.0028(5) -0.0016(5) C13 0.0207(6) 0.0152(6) 0.0159(6) 0.0043(5) 0.0043(5) -0.0010(5) C14 0.0222(7) 0.0169(6) 0.0203(7) 0.0075(5) 0.0064(5) 0.0036(5) C15 0.0189(6) 0.0177(6) 0.0175(6) 0.0043(5) 0.0026(5) 0.0049(5) C16 0.0204(7) 0.0240(7) 0.0202(7) 0.0029(6) 0.0048(6) 0.0054(6) C17 0.0189(7) 0.0329(8) 0.0218(7) 0.0054(6) 0.0071(6) 0.0032(6) C18 0.0273(8) 0.0498(11) 0.0331(9) 0.0089(8) 0.0133(7) -0.0054(8) C19 0.0516(11) 0.0413(10) 0.0309(9) 0.0048(8) 0.0212(8) 0.0115(9) C20 0.0197(7) 0.0353(9) 0.0273(8) 0.0046(7) 0.0044(6) 0.0087(6) C21 0.0255(8) 0.0395(9) 0.0275(8) 0.0098(7) -0.0014(6) 0.0146(7) C22 0.0329(9) 0.0318(8) 0.0243(8) 0.0131(7) 0.0032(7) 0.0124(7) C23 0.0252(7) 0.0221(7) 0.0217(7) 0.0097(6) 0.0046(6) 0.0075(6) C24 0.0280(8) 0.0329(8) 0.0286(8) 0.0208(7) 0.0064(6) 0.0070(6) C25 0.0413(10) 0.0361(9) 0.0399(10) 0.0235(8) 0.0048(8) 0.0008(8) C26 0.0409(10) 0.0500(11) 0.0349(9) 0.0290(8) 0.0142(8) 0.0129(8) C27 0.0254(7) 0.0197(6) 0.0138(6) 0.0055(5) 0.0079(5) 0.0046(5) C28 0.0427(10) 0.0393(9) 0.0392(9) 0.0247(8) 0.0271(8) 0.0232(8) C29 0.0434(10) 0.0258(8) 0.0172(7) 0.0034(6) 0.0068(7) -0.0086(7) C30 0.0166(6) 0.0226(7) 0.0153(6) 0.0064(5) 0.0024(5) 0.0024(5) C31 0.0258(7) 0.0250(7) 0.0154(6) 0.0041(6) 0.0066(6) -0.0002(6) C32 0.0327(8) 0.0238(7) 0.0217(7) 0.0028(6) 0.0076(6) -0.0033(6) C33 0.0263(8) 0.0285(8) 0.0263(8) 0.0113(6) 0.0056(6) -0.0034(6) C34 0.0243(7) 0.0343(8) 0.0218(7) 0.0130(6) 0.0096(6) 0.0035(6) C35 0.0251(7) 0.0248(7) 0.0168(6) 0.0062(6) 0.0077(6) 0.0049(6) C36 0.0212(7) 0.0206(7) 0.0291(8) 0.0074(6) 0.0024(6) -0.0055(6) C37 0.0329(8) 0.0174(7) 0.0216(7) 0.0017(6) 0.0048(6) -0.0059(6) C38 0.0304(8) 0.0137(6) 0.0401(9) 0.0061(6) 0.0087(7) 0.0021(6) C39 0.0386(9) 0.0169(7) 0.0317(8) 0.0136(6) -0.0032(7) -0.0053(6) C40 0.0361(9) 0.0191(7) 0.0268(8) 0.0070(6) 0.0107(7) -0.0078(6) N001 0.0161(5) 0.0178(5) 0.0163(5) 0.0068(4) 0.0042(4) 0.0030(4) N002 0.0155(5) 0.0166(5) 0.0137(5) 0.0064(4) 0.0041(4) -0.0002(4) O001 0.0197(5) 0.0211(5) 0.0153(5) 0.0040(4) 0.0068(4) 0.0007(4) Cr01 0.01558(11) 0.01313(11) 0.01319(11) 0.00470(8) 0.00223(8) 0.00049(8) _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 C1 C3 1.529(2) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.532(2) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 C4 1.5152(19) . ? C3 H3 1.0000 . ? C4 C5 1.3935(19) . ? C4 C12 1.4082(19) . ? C5 C6 1.384(2) . ? C5 H5 0.9500 . ? C6 C7 1.381(2) . ? C6 H6 0.9500 . ? C7 C8 1.400(2) . ? C7 H7 0.9500 . ? C8 C12 1.4108(19) . ? C8 C9 1.518(2) . ? C9 C10 1.534(2) . ? C9 C11 1.536(2) . ? C9 H9 1.0000 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 N002 1.4395(17) . ? C13 N002 1.3414(17) . ? C13 C14 1.3863(19) . ? C13 H13 0.9500 . ? C14 N001 1.3394(18) . ? C14 H14 0.9500 . ? C15 C16 1.408(2) . ? C15 C23 1.409(2) . ? C15 N001 1.4383(17) . ? C16 C20 1.395(2) . ? C16 C17 1.519(2) . ? C17 C18 1.530(2) . ? C17 C19 1.534(2) . ? C17 H17 1.0000 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 C21 1.378(3) . ? C20 H20 0.9500 . ? C21 C22 1.383(3) . ? C21 H21 0.9500 . ? C22 C23 1.395(2) . ? C22 H22 0.9500 . ? C23 C24 1.519(2) . ? C24 C26 1.530(2) . ? C24 C25 1.538(2) . ? C24 H24 1.0000 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 O001 1.4047(16) . ? C27 C29 1.530(2) . ? C27 C30 1.537(2) . ? C27 C28 1.544(2) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 C31 1.392(2) . ? C30 C35 1.3968(19) . ? C31 C32 1.393(2) . ? C31 H31 0.9500 . ? C32 C33 1.383(2) . ? C32 H32 0.9500 . ? C33 C34 1.386(2) . ? C33 H33 0.9500 . ? C34 C35 1.386(2) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? C36 C37 1.399(2) . ? C36 C40 1.410(2) . ? C36 Cr01 2.2554(14) . ? C36 H36 0.9500 . ? C37 C38 1.411(2) . ? C37 Cr01 2.2864(14) . ? C37 H37 0.9500 . ? C38 C39 1.400(3) . ? C38 Cr01 2.2824(15) . ? C38 H38 0.9500 . ? C39 C40 1.413(2) . ? C39 Cr01 2.2487(15) . ? C39 H39 0.9500 . ? C40 Cr01 2.2283(15) . ? C40 H40 0.9500 . ? N001 Cr01 1.9903(11) . ? N002 Cr01 1.9937(11) . ? O001 Cr01 1.8861(10) . ? 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 C3 C1 H1A 109.5 . . ? C3 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C3 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 H2A 109.5 . . ? C3 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C3 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C4 C3 C1 112.77(12) . . ? C4 C3 C2 110.94(12) . . ? C1 C3 C2 109.94(13) . . ? C4 C3 H3 107.7 . . ? C1 C3 H3 107.7 . . ? C2 C3 H3 107.7 . . ? C5 C4 C12 118.07(13) . . ? C5 C4 C3 120.94(13) . . ? C12 C4 C3 120.92(12) . . ? C6 C5 C4 121.36(14) . . ? C6 C5 H5 119.3 . . ? C4 C5 H5 119.3 . . ? C7 C6 C5 120.02(13) . . ? C7 C6 H6 120.0 . . ? C5 C6 H6 120.0 . . ? C6 C7 C8 121.25(14) . . ? C6 C7 H7 119.4 . . ? C8 C7 H7 119.4 . . ? C7 C8 C12 117.85(14) . . ? C7 C8 C9 119.32(13) . . ? C12 C8 C9 122.83(12) . . ? C8 C9 C10 112.11(14) . . ? C8 C9 C11 111.01(13) . . ? C10 C9 C11 109.96(14) . . ? C8 C9 H9 107.9 . . ? C10 C9 H9 107.9 . . ? C11 C9 H9 107.9 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C4 C12 C8 121.44(12) . . ? C4 C12 N002 119.58(12) . . ? C8 C12 N002 118.98(12) . . ? N002 C13 C14 116.40(12) . . ? N002 C13 H13 121.8 . . ? C14 C13 H13 121.8 . . ? N001 C14 C13 116.69(12) . . ? N001 C14 H14 121.7 . . ? C13 C14 H14 121.7 . . ? C16 C15 C23 121.19(13) . . ? C16 C15 N001 118.97(13) . . ? C23 C15 N001 119.81(13) . . ? C20 C16 C15 118.38(15) . . ? C20 C16 C17 119.83(14) . . ? C15 C16 C17 121.64(13) . . ? C16 C17 C18 113.93(13) . . ? C16 C17 C19 110.13(14) . . ? C18 C17 C19 109.41(14) . . ? C16 C17 H17 107.7 . . ? C18 C17 H17 107.7 . . ? C19 C17 H17 107.7 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C21 C20 C16 121.04(15) . . ? C21 C20 H20 119.5 . . ? C16 C20 H20 119.5 . . ? C20 C21 C22 120.04(14) . . ? C20 C21 H21 120.0 . . ? C22 C21 H21 120.0 . . ? C21 C22 C23 121.47(15) . . ? C21 C22 H22 119.3 . . ? C23 C22 H22 119.3 . . ? C22 C23 C15 117.84(14) . . ? C22 C23 C24 120.32(14) . . ? C15 C23 C24 121.72(13) . . ? C23 C24 C26 113.34(14) . . ? C23 C24 C25 109.73(14) . . ? C26 C24 C25 109.37(14) . . ? C23 C24 H24 108.1 . . ? C26 C24 H24 108.1 . . ? C25 C24 H24 108.1 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? O001 C27 C29 112.54(12) . . ? O001 C27 C30 108.68(11) . . ? C29 C27 C30 110.25(11) . . ? O001 C27 C28 109.53(11) . . ? C29 C27 C28 109.04(13) . . ? C30 C27 C28 106.61(12) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C31 C30 C35 117.77(13) . . ? C31 C30 C27 120.81(12) . . ? C35 C30 C27 121.37(12) . . ? C30 C31 C32 120.80(14) . . ? C30 C31 H31 119.6 . . ? C32 C31 H31 119.6 . . ? C33 C32 C31 120.67(14) . . ? C33 C32 H32 119.7 . . ? C31 C32 H32 119.7 . . ? C32 C33 C34 119.13(14) . . ? C32 C33 H33 120.4 . . ? C34 C33 H33 120.4 . . ? C33 C34 C35 120.23(14) . . ? C33 C34 H34 119.9 . . ? C35 C34 H34 119.9 . . ? C34 C35 C30 121.39(14) . . ? C34 C35 H35 119.3 . . ? C30 C35 H35 119.3 . . ? C37 C36 C40 108.47(14) . . ? C37 C36 Cr01 73.27(9) . . ? C40 C36 Cr01 70.63(8) . . ? C37 C36 H36 125.8 . . ? C40 C36 H36 125.8 . . ? Cr01 C36 H36 122.0 . . ? C36 C37 C38 107.89(14) . . ? C36 C37 Cr01 70.85(8) . . ? C38 C37 Cr01 71.86(8) . . ? C36 C37 H37 126.1 . . ? C38 C37 H37 126.1 . . ? Cr01 C37 H37 122.9 . . ? C39 C38 C37 108.05(15) . . ? C39 C38 Cr01 70.70(9) . . ? C37 C38 Cr01 72.17(8) . . ? C39 C38 H38 126.0 . . ? C37 C38 H38 126.0 . . ? Cr01 C38 H38 122.8 . . ? C38 C39 C40 108.27(14) . . ? C38 C39 Cr01 73.33(9) . . ? C40 C39 Cr01 70.82(8) . . ? C38 C39 H39 125.9 . . ? C40 C39 H39 125.9 . . ? Cr01 C39 H39 121.7 . . ? C36 C40 C39 107.32(15) . . ? C36 C40 Cr01 72.72(9) . . ? C39 C40 Cr01 72.39(9) . . ? C36 C40 H40 126.3 . . ? C39 C40 H40 126.3 . . ? Cr01 C40 H40 120.4 . . ? C14 N001 C15 117.26(11) . . ? C14 N001 Cr01 111.26(9) . . ? C15 N001 Cr01 131.48(9) . . ? C13 N002 C12 116.84(11) . . ? C13 N002 Cr01 111.22(9) . . ? C12 N002 Cr01 131.79(9) . . ? C27 O001 Cr01 142.54(9) . . ? O001 Cr01 N001 96.04(5) . . ? O001 Cr01 N002 93.61(4) . . ? N001 Cr01 N002 80.88(5) . . ? O001 Cr01 C40 156.65(5) . . ? N001 Cr01 C40 106.10(6) . . ? N002 Cr01 C40 97.07(5) . . ? O001 Cr01 C39 122.01(6) . . ? N001 Cr01 C39 141.88(6) . . ? N002 Cr01 C39 93.49(5) . . ? C40 Cr01 C39 36.79(6) . . ? O001 Cr01 C36 135.73(5) . . ? N001 Cr01 C36 94.76(5) . . ? N002 Cr01 C36 130.51(5) . . ? C40 Cr01 C36 36.65(6) . . ? C39 Cr01 C36 60.64(6) . . ? O001 Cr01 C38 96.11(5) . . ? N001 Cr01 C38 152.84(6) . . ? N002 Cr01 C38 122.40(6) . . ? C40 Cr01 C38 60.69(6) . . ? C39 Cr01 C38 35.97(6) . . ? C36 Cr01 C38 60.07(6) . . ? O001 Cr01 C37 102.73(5) . . ? N001 Cr01 C37 117.30(5) . . ? N002 Cr01 C37 153.51(5) . . ? C40 Cr01 C37 60.63(6) . . ? C39 Cr01 C37 60.18(6) . . ? C36 Cr01 C37 35.87(6) . . ? C38 Cr01 C37 35.97(6) . . ? 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 C1 C3 C4 C5 29.63(19) . . . . ? C2 C3 C4 C5 -94.20(16) . . . . ? C1 C3 C4 C12 -153.41(13) . . . . ? C2 C3 C4 C12 82.76(16) . . . . ? C12 C4 C5 C6 0.5(2) . . . . ? C3 C4 C5 C6 177.58(14) . . . . ? C4 C5 C6 C7 -0.5(2) . . . . ? C5 C6 C7 C8 -0.2(2) . . . . ? C6 C7 C8 C12 0.9(2) . . . . ? C6 C7 C8 C9 -178.53(14) . . . . ? C7 C8 C9 C10 -51.46(18) . . . . ? C12 C8 C9 C10 129.18(15) . . . . ? C7 C8 C9 C11 71.97(17) . . . . ? C12 C8 C9 C11 -107.40(16) . . . . ? C5 C4 C12 C8 0.1(2) . . . . ? C3 C4 C12 C8 -176.91(13) . . . . ? C5 C4 C12 N002 179.43(12) . . . . ? C3 C4 C12 N002 2.38(19) . . . . ? C7 C8 C12 C4 -0.8(2) . . . . ? C9 C8 C12 C4 178.55(13) . . . . ? C7 C8 C12 N002 179.89(12) . . . . ? C9 C8 C12 N002 -0.7(2) . . . . ? N002 C13 C14 N001 -0.03(19) . . . . ? C23 C15 C16 C20 2.2(2) . . . . ? N001 C15 C16 C20 -179.66(13) . . . . ? C23 C15 C16 C17 -173.45(14) . . . . ? N001 C15 C16 C17 4.7(2) . . . . ? C20 C16 C17 C18 50.4(2) . . . . ? C15 C16 C17 C18 -134.04(15) . . . . ? C20 C16 C17 C19 -72.95(19) . . . . ? C15 C16 C17 C19 102.61(17) . . . . ? C15 C16 C20 C21 -0.8(2) . . . . ? C17 C16 C20 C21 174.85(15) . . . . ? C16 C20 C21 C22 -0.5(3) . . . . ? C20 C21 C22 C23 0.6(3) . . . . ? C21 C22 C23 C15 0.7(2) . . . . ? C21 C22 C23 C24 -175.44(15) . . . . ? C16 C15 C23 C22 -2.1(2) . . . . ? N001 C15 C23 C22 179.76(13) . . . . ? C16 C15 C23 C24 173.99(13) . . . . ? N001 C15 C23 C24 -4.2(2) . . . . ? C22 C23 C24 C26 -38.9(2) . . . . ? C15 C23 C24 C26 145.14(15) . . . . ? C22 C23 C24 C25 83.69(18) . . . . ? C15 C23 C24 C25 -92.28(16) . . . . ? O001 C27 C30 C31 10.56(18) . . . . ? C29 C27 C30 C31 134.36(14) . . . . ? C28 C27 C30 C31 -107.42(15) . . . . ? O001 C27 C30 C35 -172.16(12) . . . . ? C29 C27 C30 C35 -48.37(18) . . . . ? C28 C27 C30 C35 69.86(16) . . . . ? C35 C30 C31 C32 0.4(2) . . . . ? C27 C30 C31 C32 177.75(14) . . . . ? C30 C31 C32 C33 0.1(2) . . . . ? C31 C32 C33 C34 0.0(2) . . . . ? C32 C33 C34 C35 -0.7(2) . . . . ? C33 C34 C35 C30 1.3(2) . . . . ? C31 C30 C35 C34 -1.1(2) . . . . ? C27 C30 C35 C34 -178.46(13) . . . . ? C40 C36 C37 C38 0.47(17) . . . . ? Cr01 C36 C37 C38 62.72(10) . . . . ? C40 C36 C37 Cr01 -62.25(10) . . . . ? C36 C37 C38 C39 -0.10(17) . . . . ? Cr01 C37 C38 C39 61.97(10) . . . . ? C36 C37 C38 Cr01 -62.07(10) . . . . ? C37 C38 C39 C40 -0.31(17) . . . . ? Cr01 C38 C39 C40 62.61(10) . . . . ? C37 C38 C39 Cr01 -62.92(10) . . . . ? C37 C36 C40 C39 -0.65(17) . . . . ? Cr01 C36 C40 C39 -64.60(10) . . . . ? C37 C36 C40 Cr01 63.95(11) . . . . ? C38 C39 C40 C36 0.59(17) . . . . ? Cr01 C39 C40 C36 64.82(10) . . . . ? C38 C39 C40 Cr01 -64.23(11) . . . . ? C13 C14 N001 C15 166.41(12) . . . . ? C13 C14 N001 Cr01 -13.55(16) . . . . ? C16 C15 N001 C14 -91.49(16) . . . . ? C23 C15 N001 C14 86.71(16) . . . . ? C16 C15 N001 Cr01 88.46(15) . . . . ? C23 C15 N001 Cr01 -93.34(15) . . . . ? C14 C13 N002 C12 -162.46(12) . . . . ? C14 C13 N002 Cr01 13.56(15) . . . . ? C4 C12 N002 C13 -106.75(14) . . . . ? C8 C12 N002 C13 72.55(16) . . . . ? C4 C12 N002 Cr01 78.22(15) . . . . ? C8 C12 N002 Cr01 -102.48(14) . . . . ? C29 C27 O001 Cr01 28.5(2) . . . . ? C30 C27 O001 Cr01 150.89(11) . . . . ? C28 C27 O001 Cr01 -93.00(17) . . . . ? C27 O001 Cr01 N001 -115.25(15) . . . . ? C27 O001 Cr01 N002 163.55(14) . . . . ? C27 O001 Cr01 C40 46.3(2) . . . . ? C27 O001 Cr01 C39 67.16(16) . . . . ? C27 O001 Cr01 C36 -12.07(18) . . . . ? C27 O001 Cr01 C38 40.41(15) . . . . ? C27 O001 Cr01 C37 4.54(15) . . . . ? C14 N001 Cr01 O001 -76.72(10) . . . . ? C15 N001 Cr01 O001 103.32(12) . . . . ? C14 N001 Cr01 N002 15.98(9) . . . . ? C15 N001 Cr01 N002 -163.97(13) . . . . ? C14 N001 Cr01 C40 110.76(10) . . . . ? C15 N001 Cr01 C40 -69.19(13) . . . . ? C14 N001 Cr01 C39 99.98(12) . . . . ? C15 N001 Cr01 C39 -79.98(15) . . . . ? C14 N001 Cr01 C36 146.28(10) . . . . ? C15 N001 Cr01 C36 -33.67(13) . . . . ? C14 N001 Cr01 C38 167.14(12) . . . . ? C15 N001 Cr01 C38 -12.8(2) . . . . ? C14 N001 Cr01 C37 175.58(9) . . . . ? C15 N001 Cr01 C37 -4.37(14) . . . . ? C13 N002 Cr01 O001 79.54(9) . . . . ? C12 N002 Cr01 O001 -105.21(12) . . . . ? C13 N002 Cr01 N001 -16.00(9) . . . . ? C12 N002 Cr01 N001 159.24(12) . . . . ? C13 N002 Cr01 C40 -121.26(10) . . . . ? C12 N002 Cr01 C40 53.98(12) . . . . ? C13 N002 Cr01 C39 -158.04(10) . . . . ? C12 N002 Cr01 C39 17.20(13) . . . . ? C13 N002 Cr01 C36 -104.48(10) . . . . ? C12 N002 Cr01 C36 70.77(14) . . . . ? C13 N002 Cr01 C38 179.11(9) . . . . ? C12 N002 Cr01 C38 -5.64(14) . . . . ? C13 N002 Cr01 C37 -152.02(12) . . . . ? C12 N002 Cr01 C37 23.22(19) . . . . ? C36 C40 Cr01 O001 -85.01(16) . . . . ? C39 C40 Cr01 O001 30.20(18) . . . . ? C36 C40 Cr01 N001 75.92(10) . . . . ? C39 C40 Cr01 N001 -168.88(9) . . . . ? C36 C40 Cr01 N002 158.42(9) . . . . ? C39 C40 Cr01 N002 -86.37(10) . . . . ? C36 C40 Cr01 C39 -115.21(14) . . . . ? C39 C40 Cr01 C36 115.21(14) . . . . ? C36 C40 Cr01 C38 -78.24(10) . . . . ? C39 C40 Cr01 C38 36.97(10) . . . . ? C36 C40 Cr01 C37 -36.75(9) . . . . ? C39 C40 Cr01 C37 78.46(10) . . . . ? C38 C39 Cr01 O001 -49.62(11) . . . . ? C40 C39 Cr01 O001 -166.40(8) . . . . ? C38 C39 Cr01 N001 134.25(11) . . . . ? C40 C39 Cr01 N001 17.47(14) . . . . ? C38 C39 Cr01 N002 -146.08(10) . . . . ? C40 C39 Cr01 N002 97.14(9) . . . . ? C38 C39 Cr01 C40 116.78(14) . . . . ? C38 C39 Cr01 C36 78.49(10) . . . . ? C40 C39 Cr01 C36 -38.29(9) . . . . ? C40 C39 Cr01 C38 -116.78(14) . . . . ? C38 C39 Cr01 C37 37.01(10) . . . . ? C40 C39 Cr01 C37 -79.77(10) . . . . ? C37 C36 Cr01 O001 28.41(13) . . . . ? C40 C36 Cr01 O001 145.56(9) . . . . ? C37 C36 Cr01 N001 132.09(9) . . . . ? C40 C36 Cr01 N001 -110.75(10) . . . . ? C37 C36 Cr01 N002 -145.84(9) . . . . ? C40 C36 Cr01 N002 -28.69(12) . . . . ? C37 C36 Cr01 C40 -117.15(14) . . . . ? C37 C36 Cr01 C39 -78.71(10) . . . . ? C40 C36 Cr01 C39 38.44(10) . . . . ? C37 C36 Cr01 C38 -37.10(10) . . . . ? C40 C36 Cr01 C38 80.06(11) . . . . ? C40 C36 Cr01 C37 117.15(14) . . . . ? C39 C38 Cr01 O001 139.49(10) . . . . ? C37 C38 Cr01 O001 -103.29(10) . . . . ? C39 C38 Cr01 N001 -104.39(14) . . . . ? C37 C38 Cr01 N001 12.83(18) . . . . ? C39 C38 Cr01 N002 41.27(12) . . . . ? C37 C38 Cr01 N002 158.49(9) . . . . ? C39 C38 Cr01 C40 -37.82(10) . . . . ? C37 C38 Cr01 C40 79.40(10) . . . . ? C37 C38 Cr01 C39 117.22(14) . . . . ? C39 C38 Cr01 C36 -80.22(11) . . . . ? C37 C38 Cr01 C36 37.00(9) . . . . ? C39 C38 Cr01 C37 -117.22(14) . . . . ? C36 C37 Cr01 O001 -160.10(9) . . . . ? C38 C37 Cr01 O001 82.78(10) . . . . ? C36 C37 Cr01 N001 -56.33(11) . . . . ? C38 C37 Cr01 N001 -173.45(9) . . . . ? C36 C37 Cr01 N002 73.17(15) . . . . ? C38 C37 Cr01 N002 -43.95(17) . . . . ? C36 C37 Cr01 C40 37.55(10) . . . . ? C38 C37 Cr01 C40 -79.57(11) . . . . ? C36 C37 Cr01 C39 80.11(11) . . . . ? C38 C37 Cr01 C39 -37.02(10) . . . . ? C38 C37 Cr01 C36 -117.12(14) . . . . ? C36 C37 Cr01 C38 117.12(14) . . . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 28.05 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.447 _refine_diff_density_min -0.417 _refine_diff_density_rms 0.049 # Attachment '- ks132_0m-zw337.cif' data_ks132_0m _database_code_depnum_ccdc_archive 'CCDC 864741' #TrackingRef '- ks132_0m-zw337.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C31 H41 Cl Cr N2' _chemical_formula_weight 529.11 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' Cr Cr 0.3209 0.6236 '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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b n m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, y, -z-1/2' '-x-1/2, y-1/2, z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.5374(2) _cell_length_b 13.0276(2) _cell_length_c 20.7603(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2849.91(9) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9922 _cell_measurement_theta_min 2.486 _cell_measurement_theta_max 28.068 _exptl_crystal_description irregular _exptl_crystal_colour black _exptl_crystal_size_max 0.470 _exptl_crystal_size_mid 0.230 _exptl_crystal_size_min 0.120 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.233 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1128 _exptl_absorpt_coefficient_mu 0.516 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.786 _exptl_absorpt_correction_T_max 0.940 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 APEX II' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25342 _diffrn_reflns_av_R_equivalents 0.0408 _diffrn_reflns_av_sigmaI/netI 0.0254 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 28.06 _reflns_number_total 3540 _reflns_number_gt 2893 _reflns_threshold_expression >2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 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. ; _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^)+(0.0438P)^2^+1.2017P] 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 3540 _refine_ls_number_parameters 163 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0463 _refine_ls_R_factor_gt 0.0320 _refine_ls_wR_factor_ref 0.0876 _refine_ls_wR_factor_gt 0.0801 _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_restrained_S_all 1.059 _refine_ls_shift/su_max 0.001 _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 C1 C 0.83300(13) 0.19260(11) 0.21659(7) 0.0147(3) Uani 1 1 d . . . H1 H 0.8005 0.2486 0.1924 0.018 Uiso 1 1 calc R . . C2 C 0.90990(13) 0.11852(11) 0.12061(7) 0.0139(3) Uani 1 1 d . . . C3 C 0.82383(14) 0.08316(11) 0.07393(7) 0.0165(3) Uani 1 1 d . . . C4 C 0.85435(15) 0.09831(12) 0.00939(8) 0.0215(3) Uani 1 1 d . . . H4 H 0.7975 0.0749 -0.0229 0.026 Uiso 1 1 calc R . . C5 C 0.96527(16) 0.14657(13) -0.00867(8) 0.0230(3) Uani 1 1 d . . . H5 H 0.9836 0.1569 -0.0530 0.028 Uiso 1 1 calc R . . C6 C 1.04960(15) 0.17979(12) 0.03764(8) 0.0208(3) Uani 1 1 d . . . H6 H 1.1261 0.2124 0.0247 0.025 Uiso 1 1 calc R . . C7 C 1.02465(14) 0.16638(11) 0.10299(7) 0.0166(3) Uani 1 1 d . . . C8 C 0.70005(14) 0.03110(12) 0.09211(8) 0.0190(3) Uani 1 1 d . . . H8 H 0.6949 0.0294 0.1402 0.023 Uiso 1 1 calc R . . C9 C 0.69718(17) -0.07967(13) 0.06800(10) 0.0294(4) Uani 1 1 d . . . H9A H 0.6167 -0.1117 0.0804 0.044 Uiso 1 1 calc R . . H9B H 0.7678 -0.1180 0.0872 0.044 Uiso 1 1 calc R . . H9C H 0.7053 -0.0804 0.0210 0.044 Uiso 1 1 calc R . . C10 C 0.58541(16) 0.09065(15) 0.06738(10) 0.0311(4) Uani 1 1 d . . . H10A H 0.5074 0.0550 0.0800 0.047 Uiso 1 1 calc R . . H10B H 0.5894 0.0954 0.0203 0.047 Uiso 1 1 calc R . . H10C H 0.5857 0.1598 0.0859 0.047 Uiso 1 1 calc R . . C11 C 1.11925(14) 0.20555(12) 0.15261(8) 0.0199(3) Uani 1 1 d . . . H11 H 1.0931 0.1782 0.1956 0.024 Uiso 1 1 calc R . . C12 C 1.25405(16) 0.16711(15) 0.13900(9) 0.0292(4) Uani 1 1 d . . . H12A H 1.3121 0.1939 0.1718 0.044 Uiso 1 1 calc R . . H12B H 1.2812 0.1909 0.0964 0.044 Uiso 1 1 calc R . . H12C H 1.2551 0.0919 0.1401 0.044 Uiso 1 1 calc R . . C13 C 1.11689(17) 0.32299(13) 0.15647(9) 0.0272(4) Uani 1 1 d . . . H13A H 1.1787 0.3462 0.1886 0.041 Uiso 1 1 calc R . . H13B H 1.0318 0.3459 0.1690 0.041 Uiso 1 1 calc R . . H13C H 1.1386 0.3519 0.1143 0.041 Uiso 1 1 calc R . . C14 C 1.1125(2) -0.03073(17) 0.2500 0.0200(4) Uani 1 2 d S . . H14 H 1.1707 0.0249 0.2500 0.024 Uiso 1 2 calc SR . . C15 C 1.06145(15) -0.07952(13) 0.30494(8) 0.0241(4) Uani 1 1 d . . . H15 H 1.0799 -0.0627 0.3485 0.029 Uiso 1 1 calc R . . C16 C 0.97882(16) -0.15707(12) 0.28411(9) 0.0272(4) Uani 1 1 d . . . H16 H 0.9312 -0.2017 0.3110 0.033 Uiso 1 1 calc R . . N1 N 0.88142(11) 0.10910(9) 0.18816(6) 0.0125(2) Uani 1 1 d . . . Cr1 Cr 0.90466(3) -0.00360(2) 0.2500 0.01239(9) Uani 1 2 d S . . Cl1 Cl 0.69799(5) -0.05487(4) 0.2500 0.01731(12) Uani 1 2 d S . . 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 C1 0.0142(6) 0.0134(6) 0.0163(8) 0.0014(5) -0.0012(5) 0.0018(5) C2 0.0150(7) 0.0143(6) 0.0124(7) 0.0008(5) 0.0012(6) 0.0016(5) C3 0.0159(7) 0.0184(7) 0.0153(7) 0.0009(6) -0.0008(6) 0.0003(6) C4 0.0235(8) 0.0261(8) 0.0148(8) -0.0006(6) -0.0031(6) -0.0039(6) C5 0.0288(8) 0.0273(8) 0.0128(7) 0.0015(6) 0.0036(6) -0.0023(7) C6 0.0202(7) 0.0232(7) 0.0190(8) 0.0016(6) 0.0040(6) -0.0033(6) C7 0.0162(7) 0.0174(7) 0.0161(7) 0.0004(5) 0.0008(6) -0.0010(6) C8 0.0152(7) 0.0265(8) 0.0154(7) 0.0009(6) -0.0010(6) -0.0032(6) C9 0.0262(8) 0.0272(9) 0.0348(10) -0.0015(7) 0.0045(8) -0.0064(7) C10 0.0200(8) 0.0376(10) 0.0357(10) 0.0046(8) -0.0022(7) 0.0032(7) C11 0.0160(7) 0.0272(8) 0.0166(7) 0.0011(6) -0.0002(6) -0.0064(6) C12 0.0174(8) 0.0390(10) 0.0311(10) 0.0027(8) -0.0011(7) -0.0033(7) C13 0.0262(8) 0.0284(9) 0.0268(9) -0.0045(7) -0.0023(7) -0.0091(7) C14 0.0141(10) 0.0194(10) 0.0265(12) 0.000 0.000 0.0046(8) C15 0.0213(8) 0.0267(8) 0.0243(9) 0.0045(7) -0.0033(7) 0.0094(7) C16 0.0231(8) 0.0172(7) 0.0413(10) 0.0096(7) 0.0020(7) 0.0071(6) N1 0.0118(5) 0.0142(6) 0.0117(6) 0.0001(4) 0.0001(5) -0.0002(4) Cr1 0.01296(16) 0.01068(16) 0.01352(17) 0.000 0.000 0.00189(12) Cl1 0.0179(2) 0.0155(2) 0.0185(3) 0.000 0.000 -0.00425(18) _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 C1 N1 1.3387(18) . ? C1 C1 1.387(3) 6_556 ? C1 H1 0.9500 . ? C2 C3 1.405(2) . ? C2 C7 1.409(2) . ? C2 N1 1.4394(18) . ? C3 C4 1.392(2) . ? C3 C8 1.518(2) . ? C4 C5 1.379(2) . ? C4 H4 0.9500 . ? C5 C6 1.379(2) . ? C5 H5 0.9500 . ? C6 C7 1.393(2) . ? C6 H6 0.9500 . ? C7 C11 1.522(2) . ? C8 C10 1.525(2) . ? C8 C9 1.528(2) . ? C8 H8 1.0000 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C13 1.532(2) . ? C11 C12 1.532(2) . ? C11 H11 1.0000 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.412(2) 6_556 ? C14 C15 1.412(2) . ? C14 Cr1 2.218(2) . ? C14 H14 0.9500 . ? C15 C16 1.402(2) . ? C15 Cr1 2.2380(16) . ? C15 H15 0.9500 . ? C16 C16 1.416(4) 6_556 ? C16 Cr1 2.2605(16) . ? C16 H16 0.9500 . ? N1 Cr1 1.9656(12) . ? Cr1 N1 1.9656(12) 6_556 ? Cr1 C15 2.2380(16) 6_556 ? Cr1 C16 2.2605(16) 6_556 ? Cr1 Cl1 2.2779(6) . ? 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 N1 C1 C1 116.16(8) . 6_556 ? N1 C1 H1 121.9 . . ? C1 C1 H1 121.9 6_556 . ? C3 C2 C7 121.34(14) . . ? C3 C2 N1 120.63(13) . . ? C7 C2 N1 118.01(13) . . ? C4 C3 C2 117.92(14) . . ? C4 C3 C8 120.08(14) . . ? C2 C3 C8 121.99(13) . . ? C5 C4 C3 121.48(15) . . ? C5 C4 H4 119.3 . . ? C3 C4 H4 119.3 . . ? C4 C5 C6 119.98(15) . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 C7 121.21(15) . . ? C5 C6 H6 119.4 . . ? C7 C6 H6 119.4 . . ? C6 C7 C2 118.06(14) . . ? C6 C7 C11 119.58(13) . . ? C2 C7 C11 122.34(13) . . ? C3 C8 C10 111.70(13) . . ? C3 C8 C9 110.96(13) . . ? C10 C8 C9 110.78(14) . . ? C3 C8 H8 107.7 . . ? C10 C8 H8 107.7 . . ? C9 C8 H8 107.7 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C8 C10 H10A 109.5 . . ? C8 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C8 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C7 C11 C13 111.08(13) . . ? C7 C11 C12 111.89(13) . . ? C13 C11 C12 110.55(13) . . ? C7 C11 H11 107.7 . . ? C13 C11 H11 107.7 . . ? C12 C11 H11 107.7 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C15 C14 C15 107.7(2) 6_556 . ? C15 C14 Cr1 72.29(11) 6_556 . ? C15 C14 Cr1 72.29(11) . . ? C15 C14 H14 126.1 6_556 . ? C15 C14 H14 126.1 . . ? Cr1 C14 H14 121.1 . . ? C16 C15 C14 108.17(16) . . ? C16 C15 Cr1 72.71(9) . . ? C14 C15 Cr1 70.77(11) . . ? C16 C15 H15 125.9 . . ? C14 C15 H15 125.9 . . ? Cr1 C15 H15 122.3 . . ? C15 C16 C16 107.96(10) . 6_556 ? C15 C16 Cr1 70.97(9) . . ? C16 C16 Cr1 71.74(5) 6_556 . ? C15 C16 H16 126.0 . . ? C16 C16 H16 126.0 6_556 . ? Cr1 C16 H16 122.9 . . ? C1 N1 C2 116.09(12) . . ? C1 N1 Cr1 111.50(10) . . ? C2 N1 Cr1 132.38(9) . . ? N1 Cr1 N1 81.55(7) 6_556 . ? N1 Cr1 C14 104.01(6) 6_556 . ? N1 Cr1 C14 104.01(6) . . ? N1 Cr1 C15 95.12(6) 6_556 . ? N1 Cr1 C15 139.02(6) . . ? C14 Cr1 C15 36.94(5) . . ? N1 Cr1 C15 139.02(6) 6_556 6_556 ? N1 Cr1 C15 95.12(6) . 6_556 ? C14 Cr1 C15 36.94(5) . 6_556 ? C15 Cr1 C15 61.27(9) . 6_556 ? N1 Cr1 C16 119.94(6) 6_556 . ? N1 Cr1 C16 155.28(6) . . ? C14 Cr1 C16 61.17(7) . . ? C15 Cr1 C16 36.32(6) . . ? C15 Cr1 C16 60.89(6) 6_556 . ? N1 Cr1 C16 155.28(6) 6_556 6_556 ? N1 Cr1 C16 119.94(6) . 6_556 ? C14 Cr1 C16 61.17(7) . 6_556 ? C15 Cr1 C16 60.89(6) . 6_556 ? C15 Cr1 C16 36.32(6) 6_556 6_556 ? C16 Cr1 C16 36.51(10) . 6_556 ? N1 Cr1 Cl1 95.73(4) 6_556 . ? N1 Cr1 Cl1 95.73(4) . . ? C14 Cr1 Cl1 153.78(6) . . ? C15 Cr1 Cl1 125.18(5) . . ? C15 Cr1 Cl1 125.18(5) 6_556 . ? C16 Cr1 Cl1 94.08(5) . . ? C16 Cr1 Cl1 94.08(5) 6_556 . ? 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 C7 C2 C3 C4 -1.0(2) . . . . ? N1 C2 C3 C4 177.36(13) . . . . ? C7 C2 C3 C8 179.77(13) . . . . ? N1 C2 C3 C8 -1.8(2) . . . . ? C2 C3 C4 C5 -0.1(2) . . . . ? C8 C3 C4 C5 179.13(15) . . . . ? C3 C4 C5 C6 0.9(3) . . . . ? C4 C5 C6 C7 -0.5(2) . . . . ? C5 C6 C7 C2 -0.5(2) . . . . ? C5 C6 C7 C11 -179.10(15) . . . . ? C3 C2 C7 C6 1.3(2) . . . . ? N1 C2 C7 C6 -177.09(13) . . . . ? C3 C2 C7 C11 179.85(14) . . . . ? N1 C2 C7 C11 1.4(2) . . . . ? C4 C3 C8 C10 -60.29(19) . . . . ? C2 C3 C8 C10 118.91(16) . . . . ? C4 C3 C8 C9 63.85(19) . . . . ? C2 C3 C8 C9 -116.95(16) . . . . ? C6 C7 C11 C13 72.15(18) . . . . ? C2 C7 C11 C13 -106.35(16) . . . . ? C6 C7 C11 C12 -51.9(2) . . . . ? C2 C7 C11 C12 129.57(15) . . . . ? C15 C14 C15 C16 -0.5(2) 6_556 . . . ? Cr1 C14 C15 C16 63.53(12) . . . . ? C15 C14 C15 Cr1 -64.06(15) 6_556 . . . ? C14 C15 C16 C16 0.33(15) . . . 6_556 ? Cr1 C15 C16 C16 62.60(4) . . . 6_556 ? C14 C15 C16 Cr1 -62.27(13) . . . . ? C1 C1 N1 C2 -165.49(8) 6_556 . . . ? C1 C1 N1 Cr1 12.69(10) 6_556 . . . ? C3 C2 N1 C1 -97.47(16) . . . . ? C7 C2 N1 C1 80.96(16) . . . . ? C3 C2 N1 Cr1 84.82(16) . . . . ? C7 C2 N1 Cr1 -96.75(15) . . . . ? C1 N1 Cr1 N1 -15.09(11) . . . 6_556 ? C2 N1 Cr1 N1 162.70(10) . . . 6_556 ? C1 N1 Cr1 C14 -117.52(10) . . . . ? C2 N1 Cr1 C14 60.27(13) . . . . ? C1 N1 Cr1 C15 -103.18(12) . . . . ? C2 N1 Cr1 C15 74.61(15) . . . . ? C1 N1 Cr1 C15 -153.94(10) . . . 6_556 ? C2 N1 Cr1 C15 23.85(13) . . . 6_556 ? C1 N1 Cr1 C16 -167.23(13) . . . . ? C2 N1 Cr1 C16 10.6(2) . . . . ? C1 N1 Cr1 C16 177.95(10) . . . 6_556 ? C2 N1 Cr1 C16 -4.26(15) . . . 6_556 ? C1 N1 Cr1 Cl1 79.88(9) . . . . ? C2 N1 Cr1 Cl1 -102.33(12) . . . . ? C15 C14 Cr1 N1 -164.33(10) 6_556 . . 6_556 ? C15 C14 Cr1 N1 79.71(11) . . . 6_556 ? C15 C14 Cr1 N1 -79.71(11) 6_556 . . . ? C15 C14 Cr1 N1 164.33(10) . . . . ? C15 C14 Cr1 C15 116.0(2) 6_556 . . . ? C15 C14 Cr1 C15 -116.0(2) . . . 6_556 ? C15 C14 Cr1 C16 78.94(12) 6_556 . . . ? C15 C14 Cr1 C16 -37.03(11) . . . . ? C15 C14 Cr1 C16 37.03(11) 6_556 . . 6_556 ? C15 C14 Cr1 C16 -78.94(12) . . . 6_556 ? C15 C14 Cr1 Cl1 57.98(10) 6_556 . . . ? C15 C14 Cr1 Cl1 -57.98(10) . . . . ? C16 C15 Cr1 N1 136.40(10) . . . 6_556 ? C14 C15 Cr1 N1 -106.57(11) . . . 6_556 ? C16 C15 Cr1 N1 -140.58(10) . . . . ? C14 C15 Cr1 N1 -23.56(15) . . . . ? C16 C15 Cr1 C14 -117.03(16) . . . . ? C16 C15 Cr1 C15 -78.99(11) . . . 6_556 ? C14 C15 Cr1 C15 38.04(12) . . . 6_556 ? C14 C15 Cr1 C16 117.03(16) . . . . ? C16 C15 Cr1 C16 -37.28(11) . . . 6_556 ? C14 C15 Cr1 C16 79.75(12) . . . 6_556 ? C16 C15 Cr1 Cl1 35.69(12) . . . . ? C14 C15 Cr1 Cl1 152.72(9) . . . . ? C15 C16 Cr1 N1 -52.43(12) . . . 6_556 ? C16 C16 Cr1 N1 -169.64(6) 6_556 . . 6_556 ? C15 C16 Cr1 N1 95.33(16) . . . . ? C16 C16 Cr1 N1 -21.88(12) 6_556 . . . ? C15 C16 Cr1 C14 37.67(9) . . . . ? C16 C16 Cr1 C14 -79.54(4) 6_556 . . . ? C16 C16 Cr1 C15 -117.21(10) 6_556 . . . ? C15 C16 Cr1 C15 80.14(13) . . . 6_556 ? C16 C16 Cr1 C15 -37.07(6) 6_556 . . 6_556 ? C15 C16 Cr1 C16 117.21(10) . . . 6_556 ? C15 C16 Cr1 Cl1 -151.44(10) . . . . ? C16 C16 Cr1 Cl1 91.349(16) 6_556 . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 28.06 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.378 _refine_diff_density_min -0.393 _refine_diff_density_rms 0.055 # Attachment '- ks139_5.cif' data_ks139_5 _database_code_depnum_ccdc_archive 'CCDC 864742' #TrackingRef '- ks139_5.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H21 Cr N2' _chemical_formula_weight 341.39 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' Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 13.1264(14) _cell_length_b 7.0886(8) _cell_length_c 18.898(2) _cell_angle_alpha 90.00 _cell_angle_beta 100.821(6) _cell_angle_gamma 90.00 _cell_volume 1727.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3561 _cell_measurement_theta_min 2.193 _cell_measurement_theta_max 22.759 _exptl_crystal_description irregular _exptl_crystal_colour black _exptl_crystal_size_max 0.520 _exptl_crystal_size_mid 0.320 _exptl_crystal_size_min 0.080 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.313 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 716 _exptl_absorpt_coefficient_mu 0.663 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.626 _exptl_absorpt_correction_T_max 0.948 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 APEX II' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2546 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0714 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.10 _diffrn_reflns_theta_max 22.77 _reflns_number_total 2546 _reflns_number_gt 2146 _reflns_threshold_expression >2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 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. ; _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^)+(0.1128P)^2^+8.3559P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.14(8) _refine_ls_number_reflns 2546 _refine_ls_number_parameters 362 _refine_ls_number_restraints 451 _refine_ls_R_factor_all 0.1022 _refine_ls_R_factor_gt 0.0816 _refine_ls_wR_factor_ref 0.2161 _refine_ls_wR_factor_gt 0.1988 _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_restrained_S_all 0.983 _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 C16 C 0.3904(12) 0.146(3) 0.0702(8) 0.025(4) Uani 1 1 d U . . H16 H 0.3325 0.0819 0.0458 0.030 Uiso 1 1 calc R . . C17 C 0.4450(14) 0.073(3) 0.1347(9) 0.025(4) Uani 1 1 d U . . C18 C 0.4437(14) 0.435(3) 0.3059(8) 0.032(5) Uani 1 1 d U . . H18 H 0.4283 0.4825 0.2592 0.039 Uiso 1 1 calc R . . C19 C 0.3869(15) 0.298(3) 0.3326(12) 0.042(5) Uani 1 1 d U . . H19 H 0.3273 0.2380 0.3085 0.051 Uiso 1 1 calc R . . C20 C 0.6611(16) 0.436(3) 0.1779(10) 0.044(6) Uani 1 1 d U . . H20A H 0.6595 0.4507 0.2282 0.066 Uiso 1 1 calc R . . H20B H 0.6639 0.5577 0.1562 0.066 Uiso 1 1 calc R . . H20C H 0.7213 0.3642 0.1726 0.066 Uiso 1 1 calc R . . C21 C 0.9599(12) -0.090(2) 0.5682(8) 0.019(4) Uani 1 1 d U . . H21 H 0.9087 -0.0399 0.5323 0.023 Uiso 1 1 calc R . . C22 C 1.0975(11) -0.303(3) 0.6027(9) 0.025(4) Uani 1 1 d U . . H22 H 1.1414 -0.3962 0.5912 0.030 Uiso 1 1 calc R . . C23 C 1.1045(12) -0.247(2) 0.6708(9) 0.021(4) Uani 1 1 d U . . H23 H 1.1545 -0.3004 0.7066 0.025 Uiso 1 1 calc R . . C24 C 1.0360(13) -0.106(3) 0.6895(8) 0.018(4) Uiso 1 1 d U . . C25 C 1.0313(12) -0.041(2) 0.7568(9) 0.025(4) Uani 1 1 d U . . H25 H 1.0764 -0.0854 0.7973 0.030 Uiso 1 1 calc R . . C26 C 0.4119(16) -0.108(3) 0.1645(10) 0.039(5) Uani 1 1 d U . . H26A H 0.4518 -0.2106 0.1506 0.059 Uiso 1 1 calc R . . H26B H 0.3396 -0.1296 0.1458 0.059 Uiso 1 1 calc R . . H26C H 0.4230 -0.1008 0.2161 0.059 Uiso 1 1 calc R . . C27 C 0.5270(14) 0.494(3) 0.3581(9) 0.025(4) Uiso 1 1 d U . . H27 H 0.5752 0.5857 0.3518 0.030 Uiso 1 1 calc R . . C28 C 0.5264(15) 0.398(3) 0.4188(10) 0.040(5) Uiso 1 1 d U . . H28 H 0.5734 0.4122 0.4619 0.048 Uiso 1 1 calc R . . C29 C 0.4400(17) 0.266(3) 0.4063(11) 0.054(6) Uiso 1 1 d U . . H29 H 0.4224 0.1786 0.4387 0.065 Uiso 1 1 calc R . . C30 C 0.3615(16) 0.390(3) -0.0279(8) 0.044(6) Uani 1 1 d U . . H30A H 0.3568 0.5245 -0.0246 0.066 Uiso 1 1 calc R . . H30B H 0.2930 0.3365 -0.0371 0.066 Uiso 1 1 calc R . . H30C H 0.3965 0.3574 -0.0665 0.066 Uiso 1 1 calc R . . C32 C 1.0238(12) -0.220(2) 0.5486(8) 0.019(4) Uani 1 1 d U . . H32 H 1.0190 -0.2547 0.5006 0.023 Uiso 1 1 calc R . . C33 C 0.9425(12) 0.159(3) 0.8306(8) 0.025(4) Uani 1 1 d U . . C34 C 0.8717(15) 0.062(3) 0.8640(9) 0.029(4) Uani 1 1 d U . . C35 C 0.8507(14) 0.143(3) 0.9275(8) 0.034(5) Uani 1 1 d U . . H35 H 0.8031 0.0829 0.9504 0.040 Uiso 1 1 calc R . . C36 C 0.8964(14) 0.309(3) 0.9583(8) 0.027(4) Uani 1 1 d U . . C37 C 0.9719(14) 0.391(3) 0.9230(8) 0.028(4) Uani 1 1 d U . . H37 H 1.0080 0.4963 0.9436 0.033 Uiso 1 1 calc R . . C38 C 0.9945(14) 0.320(2) 0.8584(8) 0.023(4) Uani 1 1 d U . . C39 C 0.8199(14) -0.113(3) 0.8324(9) 0.028(4) Uani 1 1 d U . . H39A H 0.7863 -0.0898 0.7836 0.041 Uiso 1 1 calc R . . H39B H 0.7692 -0.1523 0.8601 0.041 Uiso 1 1 calc R . . H39C H 0.8706 -0.2113 0.8333 0.041 Uiso 1 1 calc R . . C40 C 0.8765(13) 0.387(3) 1.0268(8) 0.027(4) Uani 1 1 d U . . H40A H 0.8150 0.3309 1.0380 0.041 Uiso 1 1 calc R . . H40B H 0.8673 0.5211 1.0222 0.041 Uiso 1 1 calc R . . H40C H 0.9344 0.3600 1.0646 0.041 Uiso 1 1 calc R . . C41 C 1.0750(14) 0.417(3) 0.8238(9) 0.034(5) Uiso 1 1 d U . . H41A H 1.1307 0.3313 0.8212 0.051 Uiso 1 1 calc R . . H41B H 1.1015 0.5251 0.8520 0.051 Uiso 1 1 calc R . . H41C H 1.0439 0.4570 0.7760 0.051 Uiso 1 1 calc R . . N3 N 0.9647(10) -0.0259(18) 0.6360(6) 0.013(3) Uiso 1 1 d U . . N4 N 0.9596(11) 0.087(2) 0.7619(6) 0.022(3) Uani 1 1 d U . . C6 C 0.6726(12) -0.087(3) 0.4345(8) 0.019(4) Uiso 1 1 d U . . H6 H 0.6415 -0.0329 0.4700 0.022 Uiso 1 1 calc R . . C7 C 0.7383(13) -0.223(3) 0.4536(9) 0.026(4) Uani 1 1 d U . . H7 H 0.7505 -0.2684 0.5006 0.031 Uiso 1 1 calc R . . C8 C 0.7916(11) -0.303(3) 0.4011(7) 0.021(3) Uiso 1 1 d U . . H8 H 0.8427 -0.3941 0.4141 0.025 Uiso 1 1 calc R . . C9 C 0.7664(11) -0.244(2) 0.3341(9) 0.018(3) Uani 1 1 d U . . H9 H 0.7985 -0.3004 0.2996 0.021 Uiso 1 1 calc R . . C10 C 0.6935(13) -0.100(2) 0.3119(8) 0.020(4) Uani 1 1 d U . . C11 C 0.6540(12) -0.030(2) 0.2441(8) 0.020(4) Uani 1 1 d U . . H11 H 0.6752 -0.0778 0.2033 0.024 Uiso 1 1 calc R . . C12 C 0.5336(11) 0.172(3) 0.1710(7) 0.014(3) Uani 1 1 d U . . C13 C 0.5640(14) 0.333(3) 0.1410(8) 0.025(4) Uani 1 1 d U . . C14 C 0.5106(14) 0.405(3) 0.0769(8) 0.028(4) Uani 1 1 d U . . H14 H 0.5339 0.5130 0.0573 0.033 Uiso 1 1 calc R . . C15 C 0.4212(14) 0.313(3) 0.0417(8) 0.025(4) Uani 1 1 d U . . N1 N 0.6462(10) -0.017(2) 0.3670(7) 0.021(3) Uani 1 1 d U . . N2 N 0.5838(11) 0.1090(19) 0.2394(6) 0.021(3) Uani 1 1 d U . . Cr1 Cr 0.54964(17) 0.1862(4) 0.33084(12) 0.0217(7) Uani 1 1 d U . . C1 C 0.7114(12) 0.246(2) 0.6144(8) 0.023(4) Uiso 1 1 d U . . H1 H 0.6591 0.1584 0.5996 0.027 Uiso 1 1 calc R . . C2 C 0.7825(14) 0.324(3) 0.5739(9) 0.028(4) Uiso 1 1 d U . . H2 H 0.7864 0.2877 0.5272 0.034 Uiso 1 1 calc R . . C3 C 0.8437(15) 0.456(3) 0.6119(10) 0.038(5) Uiso 1 1 d U . . H3 H 0.8942 0.5271 0.5953 0.046 Uiso 1 1 calc R . . C4 C 0.8182(17) 0.469(4) 0.6804(12) 0.055(6) Uiso 1 1 d U . . H4 H 0.8475 0.5497 0.7176 0.066 Uiso 1 1 calc R . . C5 C 0.7387(18) 0.334(4) 0.6817(12) 0.060(6) Uani 1 1 d U . . H5 H 0.7090 0.3076 0.7216 0.072 Uiso 1 1 calc R . . Cr2 Cr 0.87852(17) 0.1733(4) 0.66996(12) 0.0215(7) Uani 1 1 d U . . 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 C16 0.014(8) 0.043(12) 0.018(8) 0.000(8) 0.005(6) 0.003(9) C17 0.028(9) 0.028(10) 0.020(8) 0.001(8) 0.006(7) -0.010(9) C18 0.035(10) 0.037(11) 0.022(8) -0.006(8) -0.001(7) 0.000(9) C19 0.019(9) 0.039(11) 0.071(12) -0.024(11) 0.013(9) -0.004(8) C20 0.048(12) 0.039(12) 0.034(10) 0.017(9) -0.019(9) -0.032(10) C21 0.015(8) 0.015(8) 0.029(8) -0.009(7) 0.006(6) -0.007(7) C22 0.018(7) 0.013(8) 0.047(9) -0.002(9) 0.012(6) 0.009(8) C23 0.013(7) 0.019(8) 0.032(8) 0.000(8) 0.007(7) 0.008(7) C25 0.011(8) 0.024(10) 0.037(9) 0.010(8) -0.002(7) 0.008(8) C26 0.033(11) 0.044(14) 0.040(11) -0.002(10) 0.004(9) -0.020(11) C30 0.046(13) 0.056(15) 0.024(9) 0.008(10) -0.007(9) 0.013(12) C32 0.026(8) 0.013(8) 0.020(8) -0.005(7) 0.007(7) 0.013(7) C33 0.014(7) 0.030(10) 0.031(8) 0.008(9) -0.001(7) 0.014(8) C34 0.029(10) 0.027(10) 0.028(9) 0.012(9) 0.002(8) 0.000(9) C35 0.034(10) 0.051(13) 0.017(8) 0.008(9) 0.006(7) 0.003(10) C36 0.031(10) 0.026(10) 0.019(8) 0.005(8) -0.007(7) 0.013(8) C37 0.027(9) 0.031(11) 0.021(8) 0.001(8) -0.008(7) -0.011(9) C38 0.028(9) 0.017(9) 0.025(9) 0.006(8) 0.008(7) 0.008(8) C39 0.020(9) 0.028(12) 0.035(9) 0.005(9) 0.008(8) 0.000(9) C40 0.031(10) 0.018(10) 0.033(9) -0.004(8) 0.004(8) -0.005(9) N4 0.035(8) 0.020(8) 0.009(6) 0.001(6) 0.003(6) 0.012(7) C7 0.032(9) 0.022(8) 0.025(8) 0.004(7) 0.006(7) -0.011(8) C9 0.022(8) 0.008(7) 0.026(8) 0.003(7) 0.011(7) 0.002(6) C10 0.018(8) 0.008(8) 0.032(9) -0.004(7) 0.001(7) -0.011(7) C11 0.031(9) 0.023(10) 0.010(7) 0.001(7) 0.011(7) -0.008(8) C12 0.011(7) 0.020(8) 0.010(6) -0.003(8) -0.001(5) 0.002(8) C13 0.029(9) 0.031(10) 0.017(8) 0.006(8) 0.010(7) -0.009(8) C14 0.032(9) 0.032(11) 0.016(7) -0.002(8) -0.004(7) -0.012(9) C15 0.037(10) 0.029(10) 0.009(7) 0.009(8) 0.002(7) 0.006(8) N1 0.016(7) 0.025(7) 0.024(7) -0.009(6) 0.006(5) -0.001(6) N2 0.037(8) 0.013(8) 0.014(6) 0.006(5) 0.007(6) 0.002(6) Cr1 0.0265(14) 0.0199(16) 0.0185(13) 0.0025(15) 0.0039(11) 0.0053(16) C5 0.065(13) 0.077(15) 0.052(11) 0.034(12) 0.044(10) 0.050(12) Cr2 0.0244(14) 0.0213(16) 0.0186(12) 0.0018(15) 0.0033(11) 0.0059(16) _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 C16 C15 1.39(3) . ? C16 C17 1.39(2) . ? C16 H16 0.9300 . ? C17 C12 1.42(2) . ? C17 C26 1.50(3) . ? C18 C19 1.38(3) . ? C18 C27 1.39(2) . ? C18 Cr1 2.24(2) . ? C18 H18 0.9300 . ? C19 C29 1.45(3) . ? C19 Cr1 2.284(18) . ? C19 H19 0.9300 . ? C20 C13 1.52(2) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 C32 1.35(2) . ? C21 N3 1.350(19) . ? C21 H21 0.9300 . ? C22 C23 1.33(2) . ? C22 C32 1.40(2) . ? C22 H22 0.9300 . ? C23 C24 1.43(2) . ? C23 H23 0.9300 . ? C24 C25 1.36(2) . ? C24 N3 1.37(2) . ? C25 N4 1.33(2) . ? C25 H25 0.9300 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 C28 1.34(3) . ? C27 Cr1 2.275(18) . ? C27 H27 0.9300 . ? C28 C29 1.45(3) . ? C28 Cr1 2.30(2) . ? C28 H28 0.9300 . ? C29 Cr1 2.28(2) . ? C29 H29 0.9300 . ? C30 C15 1.50(2) . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C32 H32 0.9300 . ? C33 C38 1.38(3) . ? C33 C34 1.40(3) . ? C33 N4 1.45(2) . ? C34 C35 1.40(3) . ? C34 C39 1.49(3) . ? C35 C36 1.40(3) . ? C35 H35 0.9300 . ? C36 C37 1.42(3) . ? C36 C40 1.47(2) . ? C37 C38 1.40(2) . ? C37 H37 0.9300 . ? C38 C41 1.51(3) . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? N3 Cr2 1.989(13) . ? N4 Cr2 1.958(12) . ? C6 C7 1.30(2) . ? C6 N1 1.35(2) . ? C6 H6 0.9300 . ? C7 C8 1.43(2) . ? C7 H7 0.9300 . ? C8 C9 1.32(2) . ? C8 H8 0.9300 . ? C9 C10 1.41(2) . ? C9 H9 0.9300 . ? C10 C11 1.38(2) . ? C10 N1 1.44(2) . ? C11 N2 1.34(2) . ? C11 H11 0.9300 . ? C12 C13 1.37(2) . ? C12 N2 1.408(18) . ? C13 C14 1.38(2) . ? C14 C15 1.40(3) . ? C14 H14 0.9300 . ? N1 Cr1 1.954(14) . ? N2 Cr1 1.943(12) . ? C1 C5 1.40(3) . ? C1 C2 1.42(2) . ? C1 Cr2 2.306(16) . ? C1 H1 0.9300 . ? C2 C3 1.35(3) . ? C2 Cr2 2.272(17) . ? C2 H2 0.9300 . ? C3 C4 1.40(3) . ? C3 Cr2 2.29(2) . ? C3 H3 0.9300 . ? C4 C5 1.42(3) . ? C4 Cr2 2.26(2) . ? C4 H4 0.9300 . ? C5 Cr2 2.207(19) . ? C5 H5 0.9300 . ? 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 C15 C16 C17 120.9(17) . . ? C15 C16 H16 119.5 . . ? C17 C16 H16 119.5 . . ? C16 C17 C12 118.9(17) . . ? C16 C17 C26 120.5(17) . . ? C12 C17 C26 120.6(16) . . ? C19 C18 C27 111.1(17) . . ? C19 C18 Cr1 73.9(12) . . ? C27 C18 Cr1 73.4(10) . . ? C19 C18 H18 124.5 . . ? C27 C18 H18 124.5 . . ? Cr1 C18 H18 119.9 . . ? C18 C19 C29 105.4(18) . . ? C18 C19 Cr1 70.6(11) . . ? C29 C19 Cr1 71.2(12) . . ? C18 C19 H19 127.3 . . ? C29 C19 H19 127.3 . . ? Cr1 C19 H19 122.6 . . ? C13 C20 H20A 109.5 . . ? C13 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C13 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C32 C21 N3 124.8(15) . . ? C32 C21 H21 117.6 . . ? N3 C21 H21 117.6 . . ? C23 C22 C32 119.7(15) . . ? C23 C22 H22 120.2 . . ? C32 C22 H22 120.2 . . ? C22 C23 C24 120.8(15) . . ? C22 C23 H23 119.6 . . ? C24 C23 H23 119.6 . . ? C25 C24 N3 113.8(15) . . ? C25 C24 C23 127.3(15) . . ? N3 C24 C23 118.9(14) . . ? N4 C25 C24 117.2(14) . . ? N4 C25 H25 121.4 . . ? C24 C25 H25 121.4 . . ? C17 C26 H26A 109.5 . . ? C17 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C17 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C27 C18 108.9(17) . . ? C28 C27 Cr1 74.1(12) . . ? C18 C27 Cr1 70.8(11) . . ? C28 C27 H27 125.6 . . ? C18 C27 H27 125.6 . . ? Cr1 C27 H27 121.3 . . ? C27 C28 C29 108.6(17) . . ? C27 C28 Cr1 72.0(11) . . ? C29 C28 Cr1 70.6(12) . . ? C27 C28 H28 125.7 . . ? C29 C28 H28 125.7 . . ? Cr1 C28 H28 123.3 . . ? C19 C29 C28 106(2) . . ? C19 C29 Cr1 71.6(12) . . ? C28 C29 Cr1 72.3(12) . . ? C19 C29 H29 127.0 . . ? C28 C29 H29 127.0 . . ? Cr1 C29 H29 120.9 . . ? C15 C30 H30A 109.5 . . ? C15 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C15 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C21 C32 C22 117.9(15) . . ? C21 C32 H32 121.0 . . ? C22 C32 H32 121.0 . . ? C38 C33 C34 123.8(17) . . ? C38 C33 N4 118.8(15) . . ? C34 C33 N4 117.3(18) . . ? C33 C34 C35 115.9(19) . . ? C33 C34 C39 121.5(17) . . ? C35 C34 C39 122.6(18) . . ? C36 C35 C34 124.4(18) . . ? C36 C35 H35 117.8 . . ? C34 C35 H35 117.8 . . ? C35 C36 C37 115.5(16) . . ? C35 C36 C40 123.4(18) . . ? C37 C36 C40 120.9(18) . . ? C38 C37 C36 122.8(17) . . ? C38 C37 H37 118.6 . . ? C36 C37 H37 118.6 . . ? C33 C38 C37 117.3(16) . . ? C33 C38 C41 123.3(16) . . ? C37 C38 C41 119.4(17) . . ? C34 C39 H39A 109.5 . . ? C34 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C34 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C36 C40 H40A 109.5 . . ? C36 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C36 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C38 C41 H41A 109.5 . . ? C38 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C38 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C21 N3 C24 117.8(13) . . ? C21 N3 Cr2 128.0(10) . . ? C24 N3 Cr2 114.2(10) . . ? C25 N4 C33 122.6(13) . . ? C25 N4 Cr2 115.1(10) . . ? C33 N4 Cr2 122.3(11) . . ? C7 C6 N1 124.9(16) . . ? C7 C6 H6 117.5 . . ? N1 C6 H6 117.5 . . ? C6 C7 C8 119.1(15) . . ? C6 C7 H7 120.5 . . ? C8 C7 H7 120.5 . . ? C9 C8 C7 118.3(16) . . ? C9 C8 H8 120.9 . . ? C7 C8 H8 120.9 . . ? C8 C9 C10 123.4(16) . . ? C8 C9 H9 118.3 . . ? C10 C9 H9 118.3 . . ? C11 C10 C9 130.7(16) . . ? C11 C10 N1 112.8(15) . . ? C9 C10 N1 116.4(14) . . ? N2 C11 C10 117.3(14) . . ? N2 C11 H11 121.3 . . ? C10 C11 H11 121.3 . . ? C13 C12 N2 121.4(14) . . ? C13 C12 C17 119.2(14) . . ? N2 C12 C17 119.3(16) . . ? C12 C13 C14 122.2(17) . . ? C12 C13 C20 119.8(15) . . ? C14 C13 C20 117.9(17) . . ? C13 C14 C15 119.3(18) . . ? C13 C14 H14 120.3 . . ? C15 C14 H14 120.3 . . ? C16 C15 C14 119.4(15) . . ? C16 C15 C30 120.4(18) . . ? C14 C15 C30 120.1(19) . . ? C6 N1 C10 117.7(14) . . ? C6 N1 Cr1 129.3(11) . . ? C10 N1 Cr1 112.9(10) . . ? C11 N2 C12 119.3(13) . . ? C11 N2 Cr1 114.7(10) . . ? C12 N2 Cr1 125.5(11) . . ? N2 Cr1 N1 82.0(5) . . ? N2 Cr1 C18 105.8(6) . . ? N1 Cr1 C18 171.6(6) . . ? N2 Cr1 C27 122.2(6) . . ? N1 Cr1 C27 137.0(6) . . ? C18 Cr1 C27 35.9(6) . . ? N2 Cr1 C29 154.7(7) . . ? N1 Cr1 C29 114.1(7) . . ? C18 Cr1 C29 59.8(7) . . ? C27 Cr1 C29 59.7(8) . . ? N2 Cr1 C19 118.9(7) . . ? N1 Cr1 C19 142.8(7) . . ? C18 Cr1 C19 35.5(7) . . ? C27 Cr1 C19 60.2(7) . . ? C29 Cr1 C19 37.2(8) . . ? N2 Cr1 C28 155.5(7) . . ? N1 Cr1 C28 113.1(6) . . ? C18 Cr1 C28 58.5(7) . . ? C27 Cr1 C28 34.0(7) . . ? C29 Cr1 C28 37.0(7) . . ? C19 Cr1 C28 60.9(7) . . ? C5 C1 C2 103.6(17) . . ? C5 C1 Cr2 68.1(10) . . ? C2 C1 Cr2 70.6(9) . . ? C5 C1 H1 128.2 . . ? C2 C1 H1 128.2 . . ? Cr2 C1 H1 124.8 . . ? C3 C2 C1 111.6(16) . . ? C3 C2 Cr2 73.6(10) . . ? C1 C2 Cr2 73.2(9) . . ? C3 C2 H2 124.2 . . ? C1 C2 H2 124.2 . . ? Cr2 C2 H2 120.6 . . ? C2 C3 C4 108.3(18) . . ? C2 C3 Cr2 72.0(11) . . ? C4 C3 Cr2 71.0(13) . . ? C2 C3 H3 125.9 . . ? C4 C3 H3 125.9 . . ? Cr2 C3 H3 122.9 . . ? C3 C4 C5 106.1(19) . . ? C3 C4 Cr2 73.2(13) . . ? C5 C4 Cr2 69.3(13) . . ? C3 C4 H4 126.9 . . ? C5 C4 H4 126.9 . . ? Cr2 C4 H4 122.2 . . ? C1 C5 C4 110.3(18) . . ? C1 C5 Cr2 75.8(11) . . ? C4 C5 Cr2 73.6(12) . . ? C1 C5 H5 124.9 . . ? C4 C5 H5 124.9 . . ? Cr2 C5 H5 117.4 . . ? N4 Cr2 N3 79.5(5) . . ? N4 Cr2 C5 113.3(7) . . ? N3 Cr2 C5 158.9(8) . . ? N4 Cr2 C4 110.7(7) . . ? N3 Cr2 C4 156.2(7) . . ? C5 Cr2 C4 37.0(8) . . ? N4 Cr2 C2 169.6(6) . . ? N3 Cr2 C2 109.9(6) . . ? C5 Cr2 C2 59.4(7) . . ? C4 Cr2 C2 58.9(8) . . ? N4 Cr2 C3 136.5(7) . . ? N3 Cr2 C3 122.8(6) . . ? C5 Cr2 C3 60.1(8) . . ? C4 Cr2 C3 35.8(7) . . ? C2 Cr2 C3 34.5(6) . . ? N4 Cr2 C1 141.9(6) . . ? N3 Cr2 C1 124.2(5) . . ? C5 Cr2 C1 36.1(8) . . ? C4 Cr2 C1 60.9(7) . . ? C2 Cr2 C1 36.2(6) . . ? C3 Cr2 C1 59.9(6) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 22.77 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 2.163 _refine_diff_density_min -1.262 _refine_diff_density_rms 0.158 # Attachment '- ks145_0m-zw385.cif' data_ks145_0m _database_code_depnum_ccdc_archive 'CCDC 864743' #TrackingRef '- ks145_0m-zw385.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C38 H56 Cr N2 O' _chemical_formula_weight 608.85 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' Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.2842(3) _cell_length_b 27.0693(9) _cell_length_c 12.1378(4) _cell_angle_alpha 90.00 _cell_angle_beta 111.7770(10) _cell_angle_gamma 90.00 _cell_volume 3442.97(19) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9997 _cell_measurement_theta_min 2.352 _cell_measurement_theta_max 27.892 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.550 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.350 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.175 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1320 _exptl_absorpt_coefficient_mu 0.363 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.798 _exptl_absorpt_correction_T_max 0.881 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 APEX II' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 47576 _diffrn_reflns_av_R_equivalents 0.0454 _diffrn_reflns_av_sigmaI/netI 0.0355 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 27.89 _reflns_number_total 8191 _reflns_number_gt 6366 _reflns_threshold_expression >2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 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. ; _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^)+(0.0503P)^2^+1.8585P] 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 8191 _refine_ls_number_parameters 442 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0614 _refine_ls_R_factor_gt 0.0416 _refine_ls_wR_factor_ref 0.1119 _refine_ls_wR_factor_gt 0.1007 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.033 _refine_ls_shift/su_mean 0.003 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 C1 C 0.03049(16) 0.32970(6) 0.34711(15) 0.0202(3) Uani 1 1 d . . . H1 H 0.0242 0.3069 0.4042 0.024 Uiso 1 1 calc R . . C2 C 0.03613(17) 0.38025(6) 0.36657(15) 0.0221(4) Uani 1 1 d . . . H2 H 0.0336 0.3940 0.4377 0.027 Uiso 1 1 calc R . . C3 C 0.08897(17) 0.45901(6) 0.30761(15) 0.0198(3) Uani 1 1 d . . . C4 C 0.00039(17) 0.49753(6) 0.29099(15) 0.0200(3) Uani 1 1 d . . . C5 C 0.04644(18) 0.54588(6) 0.31221(16) 0.0253(4) Uani 1 1 d . . . H5 H -0.0122 0.5724 0.3000 0.030 Uiso 1 1 calc R . . C6 C 0.17574(19) 0.55594(7) 0.35070(17) 0.0281(4) Uani 1 1 d . . . H6 H 0.2052 0.5891 0.3641 0.034 Uiso 1 1 calc R . . C7 C 0.26212(18) 0.51746(7) 0.36961(17) 0.0263(4) Uani 1 1 d . . . H7 H 0.3508 0.5245 0.3971 0.032 Uiso 1 1 calc R . . C8 C 0.22106(17) 0.46851(6) 0.34899(15) 0.0217(3) Uani 1 1 d . . . C9 C 0.31833(17) 0.42673(7) 0.37673(17) 0.0251(4) Uani 1 1 d . . . H9 H 0.2734 0.3968 0.3324 0.030 Uiso 1 1 calc R . . C10 C 0.3683(2) 0.41426(8) 0.50914(18) 0.0361(5) Uani 1 1 d . . . H10A H 0.4305 0.3873 0.5255 0.054 Uiso 1 1 calc R . . H10B H 0.2970 0.4040 0.5315 0.054 Uiso 1 1 calc R . . H10C H 0.4093 0.4435 0.5552 0.054 Uiso 1 1 calc R . . C11 C 0.43021(19) 0.43761(8) 0.33791(19) 0.0342(4) Uani 1 1 d . . . H11A H 0.4890 0.4094 0.3579 0.051 Uiso 1 1 calc R . . H11B H 0.4754 0.4672 0.3789 0.051 Uiso 1 1 calc R . . H11C H 0.3979 0.4432 0.2520 0.051 Uiso 1 1 calc R . . C12 C -0.14109(17) 0.48733(7) 0.25540(16) 0.0233(4) Uani 1 1 d . . . H12 H -0.1572 0.4525 0.2263 0.028 Uiso 1 1 calc R . . C13 C -0.1805(3) 0.49193(16) 0.3613(2) 0.0879(13) Uani 1 1 d . . . H13A H -0.2721 0.4852 0.3365 0.132 Uiso 1 1 calc R . . H13B H -0.1624 0.5255 0.3937 0.132 Uiso 1 1 calc R . . H13C H -0.1326 0.4681 0.4222 0.132 Uiso 1 1 calc R . . C14 C -0.2237(2) 0.52094(9) 0.1560(3) 0.0584(8) Uani 1 1 d . . . H14A H -0.1983 0.5177 0.0874 0.088 Uiso 1 1 calc R . . H14B H -0.2126 0.5553 0.1835 0.088 Uiso 1 1 calc R . . H14C H -0.3135 0.5115 0.1331 0.088 Uiso 1 1 calc R . . C15 C 0.06997(16) 0.26424(6) 0.23349(14) 0.0177(3) Uani 1 1 d . . . C16 C 0.19701(16) 0.24913(6) 0.29671(15) 0.0199(3) Uani 1 1 d . . . C17 C 0.23064(17) 0.20071(7) 0.28191(17) 0.0263(4) Uani 1 1 d . . . H17 H 0.3157 0.1899 0.3237 0.032 Uiso 1 1 calc R . . C18 C 0.14280(18) 0.16803(6) 0.20769(17) 0.0271(4) Uani 1 1 d . . . H18 H 0.1679 0.1353 0.1980 0.033 Uiso 1 1 calc R . . C19 C 0.01858(17) 0.18312(6) 0.14785(16) 0.0243(4) Uani 1 1 d . . . H19 H -0.0415 0.1604 0.0978 0.029 Uiso 1 1 calc R . . C20 C -0.02087(16) 0.23117(6) 0.15930(15) 0.0198(3) Uani 1 1 d . . . C21 C -0.15947(16) 0.24583(6) 0.09467(16) 0.0221(4) Uani 1 1 d . . . H21 H -0.1673 0.2820 0.1079 0.027 Uiso 1 1 calc R . . C22 C -0.2021(2) 0.23724(10) -0.03789(18) 0.0415(5) Uani 1 1 d . . . H22A H -0.2916 0.2472 -0.0767 0.062 Uiso 1 1 calc R . . H22B H -0.1934 0.2021 -0.0530 0.062 Uiso 1 1 calc R . . H22C H -0.1490 0.2569 -0.0696 0.062 Uiso 1 1 calc R . . C23 C -0.24688(19) 0.21830(8) 0.14382(19) 0.0341(4) Uani 1 1 d . . . H23A H -0.3354 0.2286 0.1009 0.051 Uiso 1 1 calc R . . H23B H -0.2223 0.2260 0.2283 0.051 Uiso 1 1 calc R . . H23C H -0.2391 0.1827 0.1339 0.051 Uiso 1 1 calc R . . C24 C 0.29877(16) 0.28354(6) 0.37870(16) 0.0239(4) Uani 1 1 d . . . H24 H 0.2629 0.3178 0.3671 0.029 Uiso 1 1 calc R . . C25 C 0.3320(2) 0.26946(8) 0.50901(18) 0.0355(5) Uani 1 1 d . . . H25A H 0.3972 0.2921 0.5598 0.053 Uiso 1 1 calc R . . H25B H 0.3647 0.2355 0.5221 0.053 Uiso 1 1 calc R . . H25C H 0.2553 0.2717 0.5285 0.053 Uiso 1 1 calc R . . C26 C 0.41919(18) 0.28404(8) 0.3487(2) 0.0346(5) Uani 1 1 d . . . H26A H 0.4822 0.3065 0.4028 0.052 Uiso 1 1 calc R . . H26B H 0.3974 0.2953 0.2668 0.052 Uiso 1 1 calc R . . H26C H 0.4550 0.2506 0.3573 0.052 Uiso 1 1 calc R . . C27 C -0.2955(4) 0.39124(18) 0.0360(4) 0.0206(9) Uani 0.630(6) 1 d P A 1 H27 H -0.2815 0.4236 0.0787 0.025 Uiso 0.630(6) 1 calc PR A 1 C28 C -0.3283(8) 0.4019(4) -0.0965(5) 0.0208(15) Uani 0.630(6) 1 d P A 1 H28 H -0.2469 0.4117 -0.1053 0.025 Uiso 0.630(6) 1 calc PR A 1 C29 C -0.3797(5) 0.35771(16) -0.1767(4) 0.0357(10) Uani 0.630(6) 1 d P A 1 H29A H -0.3997 0.3675 -0.2594 0.053 Uiso 0.630(6) 1 calc PR A 1 H29B H -0.4573 0.3457 -0.1673 0.053 Uiso 0.630(6) 1 calc PR A 1 H29C H -0.3154 0.3314 -0.1554 0.053 Uiso 0.630(6) 1 calc PR A 1 C30 C -0.4233(4) 0.44597(13) -0.1441(3) 0.0378(10) Uani 0.630(6) 1 d P A 1 H30A H -0.3925 0.4746 -0.0917 0.057 Uiso 0.630(6) 1 calc PR A 1 H30B H -0.5078 0.4364 -0.1461 0.057 Uiso 0.630(6) 1 calc PR A 1 H30C H -0.4291 0.4546 -0.2243 0.057 Uiso 0.630(6) 1 calc PR A 1 C31 C -0.3945(3) 0.36165(18) 0.0691(4) 0.0255(8) Uani 0.630(6) 1 d P A 1 H31 H -0.4042 0.3286 0.0300 0.031 Uiso 0.630(6) 1 calc PR A 1 C32 C -0.3430(10) 0.3530(4) 0.2057(10) 0.037(3) Uani 0.630(6) 1 d P A 1 H32A H -0.4063 0.3345 0.2266 0.056 Uiso 0.630(6) 1 calc PR A 1 H32B H -0.3270 0.3849 0.2467 0.056 Uiso 0.630(6) 1 calc PR A 1 H32C H -0.2633 0.3341 0.2296 0.056 Uiso 0.630(6) 1 calc PR A 1 C33 C -0.5252(5) 0.3849(4) 0.0306(7) 0.0345(15) Uani 0.630(6) 1 d P A 1 H33A H -0.5811 0.3641 0.0565 0.052 Uiso 0.630(6) 1 calc PR A 1 H33B H -0.5610 0.3879 -0.0560 0.052 Uiso 0.630(6) 1 calc PR A 1 H33C H -0.5184 0.4177 0.0664 0.052 Uiso 0.630(6) 1 calc PR A 1 C34 C 0.01446(19) 0.41431(7) -0.02464(16) 0.0292(4) Uani 1 1 d . A . H34 H -0.0375 0.4424 -0.0562 0.035 Uiso 1 1 calc R . . C35 C 0.13357(19) 0.41426(8) 0.06810(17) 0.0307(4) Uani 1 1 d . A . H35 H 0.1776 0.4426 0.1097 0.037 Uiso 1 1 calc R . . C36 C 0.17732(19) 0.36514(8) 0.08951(19) 0.0360(5) Uani 1 1 d . A . H36 H 0.2548 0.3543 0.1488 0.043 Uiso 1 1 calc R . . C37 C 0.0844(2) 0.33495(8) 0.0063(2) 0.0373(5) Uani 1 1 d . A . H37 H 0.0891 0.3001 -0.0008 0.045 Uiso 1 1 calc R . . C38 C -0.0148(2) 0.36488(8) -0.06316(18) 0.0332(5) Uani 1 1 d . A . H38 H -0.0897 0.3541 -0.1259 0.040 Uiso 1 1 calc R . . N001 N 0.04539(14) 0.40877(5) 0.27945(13) 0.0196(3) Uani 1 1 d . A . N002 N 0.03436(13) 0.31475(5) 0.24305(12) 0.0166(3) Uani 1 1 d . A . O1 O -0.1801(3) 0.36402(13) 0.0809(3) 0.0216(7) Uani 0.630(6) 1 d P A 1 Cr01 Cr 0.00122(3) 0.370826(10) 0.13024(2) 0.01753(8) Uani 1 1 d . . . O1B O -0.1665(6) 0.3832(2) 0.1049(6) 0.0254(12) Uani 0.370(6) 1 d P A 2 C31B C -0.3777(6) 0.3839(3) 0.0997(6) 0.0271(14) Uani 0.370(6) 1 d P A 2 H31B H -0.3639 0.4196 0.1214 0.032 Uiso 0.370(6) 1 calc PR A 2 C30B C -0.3439(9) 0.4513(3) -0.0906(7) 0.051(2) Uiso 0.370(6) 1 d P A 2 H30D H -0.3539 0.4645 -0.1688 0.077 Uiso 0.370(6) 1 calc PR A 2 H30E H -0.2664 0.4650 -0.0306 0.077 Uiso 0.370(6) 1 calc PR A 2 H30F H -0.4181 0.4606 -0.0717 0.077 Uiso 0.370(6) 1 calc PR A 2 C29B C -0.4364(9) 0.3707(4) -0.1966(7) 0.052(2) Uani 0.370(6) 1 d P A 2 H29D H -0.4120 0.3362 -0.2005 0.079 Uiso 0.370(6) 1 calc PR A 2 H29E H -0.4446 0.3876 -0.2705 0.079 Uiso 0.370(6) 1 calc PR A 2 H29F H -0.5182 0.3719 -0.1858 0.079 Uiso 0.370(6) 1 calc PR A 2 C27B C -0.2929(8) 0.3712(3) 0.0320(7) 0.0239(16) Uani 0.370(6) 1 d P A 2 H27B H -0.2971 0.3346 0.0192 0.029 Uiso 0.370(6) 1 calc PR A 2 C32B C -0.3343(19) 0.3550(7) 0.2139(16) 0.043(6) Uani 0.370(6) 1 d P A 2 H32D H -0.2413 0.3574 0.2528 0.065 Uiso 0.370(6) 1 calc PR A 2 H32E H -0.3588 0.3203 0.1968 0.065 Uiso 0.370(6) 1 calc PR A 2 H32F H -0.3746 0.3685 0.2663 0.065 Uiso 0.370(6) 1 calc PR A 2 C33B C -0.5175(17) 0.3769(9) 0.033(2) 0.069(7) Uiso 0.370(6) 1 d P A 2 H33D H -0.5643 0.3865 0.0835 0.104 Uiso 0.370(6) 1 calc PR A 2 H33E H -0.5348 0.3422 0.0101 0.104 Uiso 0.370(6) 1 calc PR A 2 H33F H -0.5452 0.3976 -0.0384 0.104 Uiso 0.370(6) 1 calc PR A 2 C28B C -0.3338(19) 0.3965(8) -0.0919(15) 0.052(6) Uani 0.370(6) 1 d P A 2 H28B H -0.2560 0.3918 -0.1116 0.063 Uiso 0.370(6) 1 calc PR A 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 C1 0.0223(8) 0.0184(8) 0.0237(8) 0.0021(6) 0.0131(7) -0.0015(6) C2 0.0287(9) 0.0204(9) 0.0230(8) -0.0024(7) 0.0163(7) -0.0010(7) C3 0.0271(9) 0.0150(8) 0.0201(8) -0.0004(6) 0.0121(7) -0.0015(7) C4 0.0254(9) 0.0170(8) 0.0191(8) -0.0002(6) 0.0101(7) 0.0004(7) C5 0.0314(10) 0.0154(8) 0.0298(10) -0.0007(7) 0.0120(8) 0.0024(7) C6 0.0360(10) 0.0152(8) 0.0346(10) -0.0035(7) 0.0151(9) -0.0066(7) C7 0.0257(9) 0.0231(9) 0.0300(9) -0.0006(7) 0.0103(8) -0.0052(7) C8 0.0248(9) 0.0188(8) 0.0220(8) 0.0007(7) 0.0093(7) 0.0001(7) C9 0.0225(9) 0.0210(9) 0.0313(10) 0.0005(7) 0.0092(8) 0.0022(7) C10 0.0368(11) 0.0345(11) 0.0341(11) 0.0072(9) 0.0097(9) 0.0062(9) C11 0.0271(10) 0.0360(11) 0.0414(12) -0.0012(9) 0.0150(9) 0.0027(8) C12 0.0248(9) 0.0205(9) 0.0259(9) -0.0026(7) 0.0110(7) 0.0004(7) C13 0.0414(15) 0.190(4) 0.0436(15) -0.033(2) 0.0292(13) -0.034(2) C14 0.0282(12) 0.0369(13) 0.093(2) 0.0281(13) 0.0030(13) 0.0021(10) C15 0.0197(8) 0.0137(8) 0.0213(8) 0.0017(6) 0.0093(7) 0.0013(6) C16 0.0179(8) 0.0165(8) 0.0255(9) 0.0028(6) 0.0084(7) 0.0004(6) C17 0.0219(9) 0.0209(9) 0.0365(10) 0.0058(7) 0.0113(8) 0.0049(7) C18 0.0318(10) 0.0140(8) 0.0386(11) 0.0012(7) 0.0166(9) 0.0040(7) C19 0.0290(9) 0.0157(8) 0.0288(9) -0.0021(7) 0.0115(8) -0.0031(7) C20 0.0217(8) 0.0162(8) 0.0217(8) 0.0016(6) 0.0085(7) -0.0003(6) C21 0.0202(8) 0.0167(8) 0.0268(9) -0.0003(7) 0.0056(7) -0.0009(6) C22 0.0300(11) 0.0648(16) 0.0269(11) 0.0048(10) 0.0071(9) 0.0084(10) C23 0.0276(10) 0.0422(12) 0.0346(11) 0.0055(9) 0.0139(9) 0.0023(9) C24 0.0184(8) 0.0181(8) 0.0308(9) 0.0017(7) 0.0041(7) 0.0009(7) C25 0.0365(11) 0.0341(11) 0.0308(11) -0.0007(9) 0.0066(9) -0.0018(9) C26 0.0200(9) 0.0330(11) 0.0480(13) 0.0014(9) 0.0095(9) -0.0018(8) C27 0.0189(15) 0.016(2) 0.0249(17) 0.0024(19) 0.0057(12) 0.0007(19) C28 0.019(3) 0.033(3) 0.008(2) -0.0008(18) 0.0021(17) -0.004(2) C29 0.035(2) 0.044(2) 0.024(2) -0.0070(16) 0.0064(19) 0.0048(18) C30 0.037(2) 0.039(2) 0.0308(18) 0.0090(14) 0.0053(16) 0.0107(15) C31 0.0175(16) 0.028(2) 0.0318(19) -0.0008(15) 0.0104(14) 0.0003(15) C32 0.023(3) 0.045(5) 0.048(5) 0.002(3) 0.017(3) 0.007(3) C33 0.0083(17) 0.054(3) 0.043(3) 0.002(2) 0.0120(15) -0.0002(18) C34 0.0323(10) 0.0340(11) 0.0255(9) 0.0083(8) 0.0156(8) 0.0008(8) C35 0.0319(10) 0.0380(11) 0.0268(10) 0.0013(8) 0.0162(8) -0.0124(8) C36 0.0258(10) 0.0525(14) 0.0382(11) 0.0105(10) 0.0216(9) 0.0076(9) C37 0.0500(13) 0.0324(11) 0.0470(13) -0.0035(9) 0.0381(11) 0.0026(9) C38 0.0339(10) 0.0460(12) 0.0257(9) -0.0097(9) 0.0178(8) -0.0111(9) N001 0.0236(7) 0.0136(7) 0.0252(7) -0.0011(5) 0.0134(6) -0.0003(5) N002 0.0157(6) 0.0126(6) 0.0217(7) 0.0005(5) 0.0073(6) 0.0003(5) O1 0.0147(12) 0.0220(17) 0.0267(16) 0.0049(12) 0.0063(11) 0.0008(12) Cr01 0.02144(14) 0.01473(13) 0.02020(14) 0.00085(10) 0.01211(11) -0.00006(10) O1B 0.018(2) 0.028(3) 0.029(3) -0.001(2) 0.0064(19) 0.002(2) C31B 0.019(3) 0.025(3) 0.034(3) -0.003(3) 0.006(2) -0.003(2) C29B 0.036(4) 0.079(6) 0.029(4) 0.014(4) -0.004(3) 0.008(4) C27B 0.024(3) 0.018(4) 0.024(3) 0.007(3) 0.002(2) 0.001(3) C32B 0.050(10) 0.063(11) 0.030(6) 0.022(6) 0.030(6) -0.006(7) C28B 0.040(8) 0.042(7) 0.084(11) 0.025(6) 0.034(7) 0.014(5) _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 C1 N002 1.342(2) . ? C1 C2 1.386(2) . ? C1 H1 0.9500 . ? C2 N001 1.344(2) . ? C2 H2 0.9500 . ? C3 C4 1.406(2) . ? C3 C8 1.409(2) . ? C3 N001 1.443(2) . ? C4 C5 1.396(2) . ? C4 C12 1.517(2) . ? C5 C6 1.384(3) . ? C5 H5 0.9500 . ? C6 C7 1.386(3) . ? C6 H6 0.9500 . ? C7 C8 1.395(2) . ? C7 H7 0.9500 . ? C8 C9 1.524(2) . ? C9 C10 1.531(3) . ? C9 C11 1.531(3) . ? C9 H9 1.0000 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 C13 1.513(3) . ? C12 C14 1.522(3) . ? C12 H12 1.0000 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C20 1.407(2) . ? C15 C16 1.412(2) . ? C15 N002 1.442(2) . ? C16 C17 1.395(2) . ? C16 C24 1.526(2) . ? C17 C18 1.383(3) . ? C17 H17 0.9500 . ? C18 C19 1.380(3) . ? C18 H18 0.9500 . ? C19 C20 1.398(2) . ? C19 H19 0.9500 . ? C20 C21 1.519(2) . ? C21 C22 1.517(3) . ? C21 C23 1.523(3) . ? C21 H21 1.0000 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C26 1.532(3) . ? C24 C25 1.532(3) . ? C24 H24 1.0000 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 O1 1.417(6) . ? C27 C28 1.537(8) . ? C27 C31 1.544(6) . ? C27 H27 1.0000 . ? C28 C29 1.515(8) . ? C28 C30 1.565(10) . ? C28 H28 1.0000 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C33 1.510(8) . ? C31 C32 1.557(11) . ? C31 H31 1.0000 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 C35 1.397(3) . ? C34 C38 1.416(3) . ? C34 Cr01 2.2696(18) . ? C34 H34 0.9500 . ? C35 C36 1.408(3) . ? C35 Cr01 2.2400(18) . ? C35 H35 0.9500 . ? C36 C37 1.415(3) . ? C36 Cr01 2.2239(18) . ? C36 H36 0.9500 . ? C37 C38 1.385(3) . ? C37 Cr01 2.2661(19) . ? C37 H37 0.9500 . ? C38 Cr01 2.2922(19) . ? C38 H38 0.9500 . ? N001 Cr01 1.9783(14) . ? N002 Cr01 1.9847(13) . ? O1 Cr01 1.916(3) . ? Cr01 O1B 1.832(6) . ? O1B C27B 1.409(11) . ? C31B C32B 1.506(16) . ? C31B C33B 1.494(19) . ? C31B C27B 1.514(12) . ? C31B H31B 1.0000 . ? C30B C28B 1.49(2) . ? C30B H30D 0.9800 . ? C30B H30E 0.9800 . ? C30B H30F 0.9800 . ? C29B C28B 1.533(19) . ? C29B H29D 0.9800 . ? C29B H29E 0.9800 . ? C29B H29F 0.9800 . ? C27B C28B 1.56(2) . ? C27B H27B 1.0000 . ? C32B H32D 0.9800 . ? C32B H32E 0.9800 . ? C32B H32F 0.9800 . ? C33B H33D 0.9800 . ? C33B H33E 0.9800 . ? C33B H33F 0.9800 . ? C28B H28B 1.0000 . ? 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 N002 C1 C2 116.26(15) . . ? N002 C1 H1 121.9 . . ? C2 C1 H1 121.9 . . ? N001 C2 C1 116.43(15) . . ? N001 C2 H2 121.8 . . ? C1 C2 H2 121.8 . . ? C4 C3 C8 121.16(15) . . ? C4 C3 N001 120.21(15) . . ? C8 C3 N001 118.61(15) . . ? C5 C4 C3 118.20(16) . . ? C5 C4 C12 120.23(15) . . ? C3 C4 C12 121.53(15) . . ? C6 C5 C4 121.34(17) . . ? C6 C5 H5 119.3 . . ? C4 C5 H5 119.3 . . ? C5 C6 C7 119.77(16) . . ? C5 C6 H6 120.1 . . ? C7 C6 H6 120.1 . . ? C6 C7 C8 121.17(17) . . ? C6 C7 H7 119.4 . . ? C8 C7 H7 119.4 . . ? C7 C8 C3 118.31(16) . . ? C7 C8 C9 120.07(16) . . ? C3 C8 C9 121.55(15) . . ? C8 C9 C10 110.49(15) . . ? C8 C9 C11 113.44(15) . . ? C10 C9 C11 109.95(16) . . ? C8 C9 H9 107.6 . . ? C10 C9 H9 107.6 . . ? C11 C9 H9 107.6 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C13 C12 C4 110.70(17) . . ? C13 C12 C14 109.7(2) . . ? C4 C12 C14 112.81(16) . . ? C13 C12 H12 107.8 . . ? C4 C12 H12 107.8 . . ? C14 C12 H12 107.8 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C20 C15 C16 121.01(15) . . ? C20 C15 N002 119.76(14) . . ? C16 C15 N002 119.21(14) . . ? C17 C16 C15 118.17(16) . . ? C17 C16 C24 118.87(15) . . ? C15 C16 C24 122.95(15) . . ? C18 C17 C16 121.42(17) . . ? C18 C17 H17 119.3 . . ? C16 C17 H17 119.3 . . ? C19 C18 C17 119.74(16) . . ? C19 C18 H18 120.1 . . ? C17 C18 H18 120.1 . . ? C18 C19 C20 121.45(16) . . ? C18 C19 H19 119.3 . . ? C20 C19 H19 119.3 . . ? C19 C20 C15 118.19(16) . . ? C19 C20 C21 119.76(15) . . ? C15 C20 C21 122.03(15) . . ? C22 C21 C20 111.63(15) . . ? C22 C21 C23 110.10(16) . . ? C20 C21 C23 111.22(15) . . ? C22 C21 H21 107.9 . . ? C20 C21 H21 107.9 . . ? C23 C21 H21 107.9 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C16 C24 C26 111.69(16) . . ? C16 C24 C25 110.98(15) . . ? C26 C24 C25 110.40(16) . . ? C16 C24 H24 107.9 . . ? C26 C24 H24 107.9 . . ? C25 C24 H24 107.9 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? O1 C27 C28 109.3(5) . . ? O1 C27 C31 106.3(4) . . ? C28 C27 C31 116.9(5) . . ? O1 C27 H27 108.0 . . ? C28 C27 H27 108.0 . . ? C31 C27 H27 108.0 . . ? C29 C28 C27 114.3(7) . . ? C29 C28 C30 108.5(5) . . ? C27 C28 C30 113.3(5) . . ? C29 C28 H28 106.8 . . ? C27 C28 H28 106.8 . . ? C30 C28 H28 106.8 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C33 C31 C27 114.9(5) . . ? C33 C31 C32 109.1(5) . . ? C27 C31 C32 109.6(5) . . ? C33 C31 H31 107.6 . . ? C27 C31 H31 107.6 . . ? C32 C31 H31 107.6 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C35 C34 C38 107.59(18) . . ? C35 C34 Cr01 70.81(10) . . ? C38 C34 Cr01 72.79(11) . . ? C35 C34 H34 126.2 . . ? C38 C34 H34 126.2 . . ? Cr01 C34 H34 121.9 . . ? C34 C35 C36 108.44(18) . . ? C34 C35 Cr01 73.11(10) . . ? C36 C35 Cr01 70.99(11) . . ? C34 C35 H35 125.8 . . ? C36 C35 H35 125.8 . . ? Cr01 C35 H35 121.8 . . ? C35 C36 C37 107.28(19) . . ? C35 C36 Cr01 72.23(11) . . ? C37 C36 Cr01 73.26(11) . . ? C35 C36 H36 126.4 . . ? C37 C36 H36 126.4 . . ? Cr01 C36 H36 120.0 . . ? C38 C37 C36 108.31(19) . . ? C38 C37 Cr01 73.34(11) . . ? C36 C37 Cr01 70.01(11) . . ? C38 C37 H37 125.8 . . ? C36 C37 H37 125.8 . . ? Cr01 C37 H37 122.5 . . ? C37 C38 C34 108.36(18) . . ? C37 C38 Cr01 71.29(11) . . ? C34 C38 Cr01 71.05(10) . . ? C37 C38 H38 125.8 . . ? C34 C38 H38 125.8 . . ? Cr01 C38 H38 123.5 . . ? C2 N001 C3 118.29(14) . . ? C2 N001 Cr01 110.81(11) . . ? C3 N001 Cr01 130.84(11) . . ? C1 N002 C15 117.96(13) . . ? C1 N002 Cr01 110.80(11) . . ? C15 N002 Cr01 131.03(11) . . ? C27 O1 Cr01 142.4(3) . . ? O1B Cr01 O1 17.82(15) . . ? O1B Cr01 N001 87.3(2) . . ? O1 Cr01 N001 102.31(12) . . ? O1B Cr01 N002 100.0(2) . . ? O1 Cr01 N002 92.75(11) . . ? N001 Cr01 N002 81.17(6) . . ? O1B Cr01 C36 158.1(2) . . ? O1 Cr01 C36 149.63(13) . . ? N001 Cr01 C36 107.28(7) . . ? N002 Cr01 C36 98.35(7) . . ? O1B Cr01 C35 128.6(2) . . ? O1 Cr01 C35 135.52(11) . . ? N001 Cr01 C35 93.60(7) . . ? N002 Cr01 C35 130.94(7) . . ? C36 Cr01 C35 36.78(8) . . ? O1B Cr01 C37 128.5(2) . . ? O1 Cr01 C37 114.11(13) . . ? N001 Cr01 C37 143.58(7) . . ? N002 Cr01 C37 96.43(7) . . ? C36 Cr01 C37 36.73(8) . . ? C35 Cr01 C37 60.61(8) . . ? O1B Cr01 C34 98.5(2) . . ? O1 Cr01 C34 100.48(11) . . ? N001 Cr01 C34 114.67(7) . . ? N002 Cr01 C34 156.17(7) . . ? C36 Cr01 C34 60.85(7) . . ? C35 Cr01 C34 36.08(7) . . ? C37 Cr01 C34 60.10(8) . . ? O1B Cr01 C38 99.0(2) . . ? O1 Cr01 C38 90.22(12) . . ? N001 Cr01 C38 150.62(7) . . ? N002 Cr01 C38 125.17(7) . . ? C36 Cr01 C38 60.34(8) . . ? C35 Cr01 C38 60.08(7) . . ? C37 Cr01 C38 35.38(8) . . ? C34 Cr01 C38 36.15(7) . . ? C27B O1B Cr01 143.6(6) . . ? C32B C31B C33B 110.5(13) . . ? C32B C31B C27B 109.0(8) . . ? C33B C31B C27B 115.5(11) . . ? C32B C31B H31B 107.1 . . ? C33B C31B H31B 107.1 . . ? C27B C31B H31B 107.1 . . ? C28B C30B H30D 109.5 . . ? C28B C30B H30E 109.5 . . ? H30D C30B H30E 109.5 . . ? C28B C30B H30F 109.5 . . ? H30D C30B H30F 109.5 . . ? H30E C30B H30F 109.5 . . ? C28B C29B H29D 109.5 . . ? C28B C29B H29E 109.5 . . ? H29D C29B H29E 109.5 . . ? C28B C29B H29F 109.5 . . ? H29D C29B H29F 109.5 . . ? H29E C29B H29F 109.5 . . ? O1B C27B C31B 107.7(7) . . ? O1B C27B C28B 111.9(10) . . ? C31B C27B C28B 113.8(10) . . ? O1B C27B H27B 107.8 . . ? C31B C27B H27B 107.8 . . ? C28B C27B H27B 107.8 . . ? C31B C32B H32D 109.5 . . ? C31B C32B H32E 109.5 . . ? H32D C32B H32E 109.5 . . ? C31B C32B H32F 109.5 . . ? H32D C32B H32F 109.5 . . ? H32E C32B H32F 109.5 . . ? C31B C33B H33D 109.5 . . ? C31B C33B H33E 109.5 . . ? H33D C33B H33E 109.5 . . ? C31B C33B H33F 109.5 . . ? H33D C33B H33F 109.5 . . ? H33E C33B H33F 109.5 . . ? C30B C28B C29B 115.1(13) . . ? C30B C28B C27B 115.1(12) . . ? C29B C28B C27B 117.6(14) . . ? C30B C28B H28B 101.8 . . ? C29B C28B H28B 101.8 . . ? C27B C28B H28B 101.8 . . ? 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 N002 C1 C2 N001 -0.3(2) . . . . ? C8 C3 C4 C5 2.4(2) . . . . ? N001 C3 C4 C5 -175.98(15) . . . . ? C8 C3 C4 C12 -175.33(15) . . . . ? N001 C3 C4 C12 6.2(2) . . . . ? C3 C4 C5 C6 -1.2(3) . . . . ? C12 C4 C5 C6 176.62(16) . . . . ? C4 C5 C6 C7 -0.5(3) . . . . ? C5 C6 C7 C8 0.9(3) . . . . ? C6 C7 C8 C3 0.4(3) . . . . ? C6 C7 C8 C9 -176.76(17) . . . . ? C4 C3 C8 C7 -2.0(2) . . . . ? N001 C3 C8 C7 176.41(15) . . . . ? C4 C3 C8 C9 175.02(16) . . . . ? N001 C3 C8 C9 -6.5(2) . . . . ? C7 C8 C9 C10 81.3(2) . . . . ? C3 C8 C9 C10 -95.7(2) . . . . ? C7 C8 C9 C11 -42.7(2) . . . . ? C3 C8 C9 C11 140.29(17) . . . . ? C5 C4 C12 C13 -75.3(3) . . . . ? C3 C4 C12 C13 102.4(3) . . . . ? C5 C4 C12 C14 48.1(2) . . . . ? C3 C4 C12 C14 -134.2(2) . . . . ? C20 C15 C16 C17 1.1(2) . . . . ? N002 C15 C16 C17 -177.17(15) . . . . ? C20 C15 C16 C24 -179.68(16) . . . . ? N002 C15 C16 C24 2.0(2) . . . . ? C15 C16 C17 C18 -0.1(3) . . . . ? C24 C16 C17 C18 -179.26(17) . . . . ? C16 C17 C18 C19 -0.9(3) . . . . ? C17 C18 C19 C20 0.7(3) . . . . ? C18 C19 C20 C15 0.3(3) . . . . ? C18 C19 C20 C21 -178.21(16) . . . . ? C16 C15 C20 C19 -1.3(2) . . . . ? N002 C15 C20 C19 177.02(15) . . . . ? C16 C15 C20 C21 177.22(15) . . . . ? N002 C15 C20 C21 -4.5(2) . . . . ? C19 C20 C21 C22 -56.7(2) . . . . ? C15 C20 C21 C22 124.86(19) . . . . ? C19 C20 C21 C23 66.7(2) . . . . ? C15 C20 C21 C23 -111.74(19) . . . . ? C17 C16 C24 C26 51.3(2) . . . . ? C15 C16 C24 C26 -127.85(18) . . . . ? C17 C16 C24 C25 -72.3(2) . . . . ? C15 C16 C24 C25 108.48(19) . . . . ? O1 C27 C28 C29 75.2(7) . . . . ? C31 C27 C28 C29 -45.5(8) . . . . ? O1 C27 C28 C30 -159.8(6) . . . . ? C31 C27 C28 C30 79.5(7) . . . . ? O1 C27 C31 C33 179.1(5) . . . . ? C28 C27 C31 C33 -58.6(8) . . . . ? O1 C27 C31 C32 55.8(6) . . . . ? C28 C27 C31 C32 178.0(6) . . . . ? C38 C34 C35 C36 -1.4(2) . . . . ? Cr01 C34 C35 C36 62.61(13) . . . . ? C38 C34 C35 Cr01 -63.97(13) . . . . ? C34 C35 C36 C37 1.4(2) . . . . ? Cr01 C35 C36 C37 65.38(13) . . . . ? C34 C35 C36 Cr01 -63.97(13) . . . . ? C35 C36 C37 C38 -0.9(2) . . . . ? Cr01 C36 C37 C38 63.78(13) . . . . ? C35 C36 C37 Cr01 -64.70(13) . . . . ? C36 C37 C38 C34 0.1(2) . . . . ? Cr01 C37 C38 C34 61.73(13) . . . . ? C36 C37 C38 Cr01 -61.65(13) . . . . ? C35 C34 C38 C37 0.8(2) . . . . ? Cr01 C34 C38 C37 -61.88(13) . . . . ? C35 C34 C38 Cr01 62.67(12) . . . . ? C1 C2 N001 C3 -161.93(16) . . . . ? C1 C2 N001 Cr01 15.5(2) . . . . ? C4 C3 N001 C2 -93.1(2) . . . . ? C8 C3 N001 C2 88.38(19) . . . . ? C4 C3 N001 Cr01 90.03(18) . . . . ? C8 C3 N001 Cr01 -88.44(19) . . . . ? C2 C1 N002 C15 160.33(15) . . . . ? C2 C1 N002 Cr01 -15.04(19) . . . . ? C20 C15 N002 C1 112.31(18) . . . . ? C16 C15 N002 C1 -69.3(2) . . . . ? C20 C15 N002 Cr01 -73.43(19) . . . . ? C16 C15 N002 Cr01 104.91(17) . . . . ? C28 C27 O1 Cr01 76.1(7) . . . . ? C31 C27 O1 Cr01 -156.9(3) . . . . ? C27 O1 Cr01 O1B 36.9(8) . . . . ? C27 O1 Cr01 N001 70.1(5) . . . . ? C27 O1 Cr01 N002 151.6(5) . . . . ? C27 O1 Cr01 C36 -96.7(6) . . . . ? C27 O1 Cr01 C35 -38.2(6) . . . . ? C27 O1 Cr01 C37 -110.1(5) . . . . ? C27 O1 Cr01 C34 -48.3(5) . . . . ? C27 O1 Cr01 C38 -83.1(5) . . . . ? C2 N001 Cr01 O1B 82.4(2) . . . . ? C3 N001 Cr01 O1B -100.6(2) . . . . ? C2 N001 Cr01 O1 72.75(16) . . . . ? C3 N001 Cr01 O1 -110.25(17) . . . . ? C2 N001 Cr01 N002 -18.16(12) . . . . ? C3 N001 Cr01 N002 158.84(15) . . . . ? C2 N001 Cr01 C36 -114.22(13) . . . . ? C3 N001 Cr01 C36 62.78(16) . . . . ? C2 N001 Cr01 C35 -149.05(13) . . . . ? C3 N001 Cr01 C35 27.95(16) . . . . ? C2 N001 Cr01 C37 -107.03(15) . . . . ? C3 N001 Cr01 C37 69.97(19) . . . . ? C2 N001 Cr01 C34 -179.48(12) . . . . ? C3 N001 Cr01 C34 -2.48(17) . . . . ? C2 N001 Cr01 C38 -173.96(14) . . . . ? C3 N001 Cr01 C38 3.0(2) . . . . ? C1 N002 Cr01 O1B -67.6(2) . . . . ? C15 N002 Cr01 O1B 117.8(2) . . . . ? C1 N002 Cr01 O1 -83.99(16) . . . . ? C15 N002 Cr01 O1 101.44(18) . . . . ? C1 N002 Cr01 N001 18.05(11) . . . . ? C15 N002 Cr01 N001 -156.53(15) . . . . ? C1 N002 Cr01 C36 124.36(12) . . . . ? C15 N002 Cr01 C36 -50.21(15) . . . . ? C1 N002 Cr01 C35 105.14(13) . . . . ? C15 N002 Cr01 C35 -69.44(16) . . . . ? C1 N002 Cr01 C37 161.37(12) . . . . ? C15 N002 Cr01 C37 -13.21(15) . . . . ? C1 N002 Cr01 C34 151.97(16) . . . . ? C15 N002 Cr01 C34 -22.6(2) . . . . ? C1 N002 Cr01 C38 -176.20(11) . . . . ? C15 N002 Cr01 C38 9.23(17) . . . . ? C35 C36 Cr01 O1B 57.7(6) . . . . ? C37 C36 Cr01 O1B -57.2(6) . . . . ? C35 C36 Cr01 O1 94.3(3) . . . . ? C37 C36 Cr01 O1 -20.7(3) . . . . ? C35 C36 Cr01 N001 -72.17(13) . . . . ? C37 C36 Cr01 N001 172.86(12) . . . . ? C35 C36 Cr01 N002 -155.46(12) . . . . ? C37 C36 Cr01 N002 89.57(13) . . . . ? C37 C36 Cr01 C35 -114.97(18) . . . . ? C35 C36 Cr01 C37 114.97(18) . . . . ? C35 C36 Cr01 C34 36.92(12) . . . . ? C37 C36 Cr01 C34 -78.05(13) . . . . ? C35 C36 Cr01 C38 78.65(13) . . . . ? C37 C36 Cr01 C38 -36.32(12) . . . . ? C34 C35 Cr01 O1B -39.2(3) . . . . ? C36 C35 Cr01 O1B -156.2(3) . . . . ? C34 C35 Cr01 O1 -17.0(2) . . . . ? C36 C35 Cr01 O1 -134.0(2) . . . . ? C34 C35 Cr01 N001 -128.60(12) . . . . ? C36 C35 Cr01 N001 114.39(13) . . . . ? C34 C35 Cr01 N002 149.98(11) . . . . ? C36 C35 Cr01 N002 32.96(15) . . . . ? C34 C35 Cr01 C36 117.02(18) . . . . ? C34 C35 Cr01 C37 78.54(13) . . . . ? C36 C35 Cr01 C37 -38.48(13) . . . . ? C36 C35 Cr01 C34 -117.02(18) . . . . ? C34 C35 Cr01 C38 37.61(12) . . . . ? C36 C35 Cr01 C38 -79.40(14) . . . . ? C38 C37 Cr01 O1B 39.1(3) . . . . ? C36 C37 Cr01 O1B 156.4(3) . . . . ? C38 C37 Cr01 O1 51.45(17) . . . . ? C36 C37 Cr01 O1 168.70(15) . . . . ? C38 C37 Cr01 N001 -128.78(13) . . . . ? C36 C37 Cr01 N001 -11.53(19) . . . . ? C38 C37 Cr01 N002 147.39(12) . . . . ? C36 C37 Cr01 N002 -95.36(13) . . . . ? C38 C37 Cr01 C36 -117.25(18) . . . . ? C38 C37 Cr01 C35 -78.72(13) . . . . ? C36 C37 Cr01 C35 38.53(12) . . . . ? C38 C37 Cr01 C34 -36.97(12) . . . . ? C36 C37 Cr01 C34 80.28(13) . . . . ? C36 C37 Cr01 C38 117.25(18) . . . . ? C35 C34 Cr01 O1B 150.0(2) . . . . ? C38 C34 Cr01 O1B -93.7(2) . . . . ? C35 C34 Cr01 O1 168.01(16) . . . . ? C38 C34 Cr01 O1 -75.72(16) . . . . ? C35 C34 Cr01 N001 59.13(13) . . . . ? C38 C34 Cr01 N001 175.41(11) . . . . ? C35 C34 Cr01 N002 -69.3(2) . . . . ? C38 C34 Cr01 N002 47.0(2) . . . . ? C35 C34 Cr01 C36 -37.65(12) . . . . ? C38 C34 Cr01 C36 78.63(13) . . . . ? C38 C34 Cr01 C35 116.28(17) . . . . ? C35 C34 Cr01 C37 -80.10(14) . . . . ? C38 C34 Cr01 C37 36.18(12) . . . . ? C35 C34 Cr01 C38 -116.28(17) . . . . ? C37 C38 Cr01 O1B -150.0(2) . . . . ? C34 C38 Cr01 O1B 92.1(2) . . . . ? C37 C38 Cr01 O1 -134.45(16) . . . . ? C34 C38 Cr01 O1 107.65(15) . . . . ? C37 C38 Cr01 N001 109.37(17) . . . . ? C34 C38 Cr01 N001 -8.5(2) . . . . ? C37 C38 Cr01 N002 -40.93(15) . . . . ? C34 C38 Cr01 N002 -158.82(11) . . . . ? C37 C38 Cr01 C36 37.73(13) . . . . ? C34 C38 Cr01 C36 -80.17(13) . . . . ? C37 C38 Cr01 C35 80.36(14) . . . . ? C34 C38 Cr01 C35 -37.54(12) . . . . ? C34 C38 Cr01 C37 -117.90(18) . . . . ? C37 C38 Cr01 C34 117.90(18) . . . . ? O1 Cr01 O1B C27B -23.4(7) . . . . ? N001 Cr01 O1B C27B -171.0(10) . . . . ? N002 Cr01 O1B C27B -90.4(10) . . . . ? C36 Cr01 O1B C27B 56.2(14) . . . . ? C35 Cr01 O1B C27B 96.6(10) . . . . ? C37 Cr01 O1B C27B 16.2(11) . . . . ? C34 Cr01 O1B C27B 74.5(10) . . . . ? C38 Cr01 O1B C27B 37.9(10) . . . . ? Cr01 O1B C27B C31B 159.0(7) . . . . ? Cr01 O1B C27B C28B -75.2(14) . . . . ? C32B C31B C27B O1B -58.9(13) . . . . ? C33B C31B C27B O1B 175.9(11) . . . . ? C32B C31B C27B C28B 176.5(13) . . . . ? C33B C31B C27B C28B 51.3(16) . . . . ? O1B C27B C28B C30B -66.8(16) . . . . ? C31B C27B C28B C30B 55.5(16) . . . . ? O1B C27B C28B C29B 152.6(13) . . . . ? C31B C27B C28B C29B -85.1(15) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.89 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.515 _refine_diff_density_min -0.661 _refine_diff_density_rms 0.054 # Attachment '- ks159_0m-zw504.cif' data_ks159_0m _database_code_depnum_ccdc_archive 'CCDC 864744' #TrackingRef '- ks159_0m-zw504.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C31 H41 Cr N2' _chemical_formula_weight 493.66 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' Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 22.2076(14) _cell_length_b 10.7791(6) _cell_length_c 37.721(2) _cell_angle_alpha 90.00 _cell_angle_beta 105.701(2) _cell_angle_gamma 90.00 _cell_volume 8692.5(9) _cell_formula_units_Z 12 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9964 _cell_measurement_theta_min 2.517 _cell_measurement_theta_max 25.481 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.132 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3180 _exptl_absorpt_coefficient_mu 0.414 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.752 _exptl_absorpt_correction_T_max 0.902 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 APEX II' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 88464 _diffrn_reflns_av_R_equivalents 0.0453 _diffrn_reflns_av_sigmaI/netI 0.0901 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_limit_l_max 49 _diffrn_reflns_theta_min 1.12 _diffrn_reflns_theta_max 27.92 _reflns_number_total 39600 _reflns_number_gt 27677 _reflns_threshold_expression >2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 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. ; _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^)+(0.0427P)^2^+1.8869P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.487(10) _refine_ls_number_reflns 39600 _refine_ls_number_parameters 1871 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0966 _refine_ls_R_factor_gt 0.0537 _refine_ls_wR_factor_ref 0.1114 _refine_ls_wR_factor_gt 0.0972 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.009 _refine_ls_shift/su_max 0.023 _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 C1 C -0.74614(18) 1.0535(4) 0.32871(12) 0.0441(11) Uani 1 1 d . . . H1A H -0.7064 1.0951 0.3403 0.066 Uiso 1 1 calc R . . H1B H -0.7808 1.1022 0.3329 0.066 Uiso 1 1 calc R . . H1C H -0.7512 1.0459 0.3022 0.066 Uiso 1 1 calc R . . C2 C -0.73541(17) 0.9344(4) 0.38706(10) 0.0411(10) Uani 1 1 d . . . H2A H -0.7350 0.8510 0.3975 0.062 Uiso 1 1 calc R . . H2B H -0.7691 0.9832 0.3924 0.062 Uiso 1 1 calc R . . H2C H -0.6952 0.9751 0.3980 0.062 Uiso 1 1 calc R . . C3 C -0.74614(15) 0.9248(3) 0.34539(9) 0.0240(8) Uani 1 1 d . . . H3 H -0.7105 0.8770 0.3407 0.029 Uiso 1 1 calc R . . C4 C -0.90371(16) 0.5757(4) 0.23002(10) 0.0376(10) Uani 1 1 d . . . H4A H -0.9036 0.4976 0.2167 0.056 Uiso 1 1 calc R . . H4B H -0.8870 0.6423 0.2177 0.056 Uiso 1 1 calc R . . H4C H -0.9466 0.5960 0.2302 0.056 Uiso 1 1 calc R . . C5 C -0.88452(17) 0.4513(3) 0.28838(12) 0.0397(10) Uani 1 1 d . . . H5A H -0.8851 0.3765 0.2735 0.060 Uiso 1 1 calc R . . H5B H -0.9266 0.4673 0.2909 0.060 Uiso 1 1 calc R . . H5C H -0.8555 0.4394 0.3128 0.060 Uiso 1 1 calc R . . C6 C -0.86309(14) 0.5621(3) 0.26947(9) 0.0246(8) Uani 1 1 d . . . H6 H -0.8194 0.5450 0.2684 0.030 Uiso 1 1 calc R . . C7 C -0.80713(13) 0.7484(3) 0.30561(8) 0.0174(7) Uani 1 1 d . . . C8 C -0.86174(14) 0.6800(3) 0.29142(9) 0.0212(7) Uani 1 1 d . . . C9 C -0.91677(14) 0.7216(3) 0.29860(9) 0.0264(8) Uani 1 1 d . . . H9 H -0.9543 0.6759 0.2894 0.032 Uiso 1 1 calc R . . C10 C -0.91765(15) 0.8279(3) 0.31885(10) 0.0271(8) Uani 1 1 d . . . H10 H -0.9559 0.8569 0.3226 0.033 Uiso 1 1 calc R . . C11 C -0.86269(14) 0.8922(3) 0.33373(9) 0.0245(8) Uani 1 1 d . . . H11 H -0.8634 0.9638 0.3483 0.029 Uiso 1 1 calc R . . C12 C -0.80648(13) 0.8541(3) 0.32776(9) 0.0189(7) Uani 1 1 d . . . C13 C -0.5247(2) 0.8617(4) 0.37040(11) 0.0559(13) Uani 1 1 d . . . H13G H -0.5402 0.9332 0.3814 0.084 Uiso 1 1 calc R . . H13H H -0.4796 0.8705 0.3737 0.084 Uiso 1 1 calc R . . H13I H -0.5329 0.7854 0.3825 0.084 Uiso 1 1 calc R . . C14 C -0.5521(2) 0.9773(4) 0.31045(14) 0.0539(12) Uani 1 1 d . . . H14G H -0.5671 1.0454 0.3230 0.081 Uiso 1 1 calc R . . H14H H -0.5772 0.9735 0.2847 0.081 Uiso 1 1 calc R . . H14I H -0.5081 0.9915 0.3113 0.081 Uiso 1 1 calc R . . C15 C -0.55799(16) 0.8555(3) 0.32952(10) 0.0293(8) Uani 1 1 d . . . H15 H -0.6035 0.8425 0.3273 0.035 Uiso 1 1 calc R . . C16 C -0.57934(18) 0.3254(4) 0.25492(11) 0.0445(11) Uani 1 1 d . . . H16A H -0.6122 0.2719 0.2400 0.067 Uiso 1 1 calc R . . H16B H -0.5670 0.2951 0.2804 0.067 Uiso 1 1 calc R . . H16C H -0.5430 0.3243 0.2449 0.067 Uiso 1 1 calc R . . C17 C -0.62876(16) 0.5032(4) 0.21455(10) 0.0374(10) Uani 1 1 d . . . H17A H -0.6588 0.4429 0.2004 0.056 Uiso 1 1 calc R . . H17B H -0.5939 0.5121 0.2034 0.056 Uiso 1 1 calc R . . H17C H -0.6495 0.5835 0.2144 0.056 Uiso 1 1 calc R . . C18 C -0.60400(15) 0.4579(3) 0.25418(10) 0.0270(8) Uani 1 1 d . . . H18 H -0.6403 0.4555 0.2651 0.032 Uiso 1 1 calc R . . C19 C -0.57758(13) 0.6546(3) 0.29206(9) 0.0191(7) Uani 1 1 d . . . C20 C -0.55728(14) 0.5508(3) 0.27659(9) 0.0218(8) Uani 1 1 d . . . C21 C -0.49313(15) 0.5396(4) 0.28067(10) 0.0287(8) Uani 1 1 d . . . H21 H -0.4779 0.4695 0.2705 0.034 Uiso 1 1 calc R . . C22 C -0.45131(15) 0.6282(4) 0.29912(9) 0.0278(8) Uani 1 1 d . . . H22 H -0.4079 0.6187 0.3015 0.033 Uiso 1 1 calc R . . C23 C -0.47242(14) 0.7294(4) 0.31397(9) 0.0280(8) Uani 1 1 d . . . H23 H -0.4433 0.7902 0.3264 0.034 Uiso 1 1 calc R . . C24 C -0.53595(14) 0.7457(3) 0.31132(9) 0.0227(8) Uani 1 1 d . . . C25 C -0.67760(14) 0.7518(3) 0.26533(9) 0.0243(8) Uani 1 1 d . . . H25 H -0.6623 0.7912 0.2470 0.029 Uiso 1 1 calc R . . C26 C -0.73544(14) 0.7743(4) 0.26920(9) 0.0260(8) Uani 1 1 d . . . H26 H -0.7638 0.8297 0.2535 0.031 Uiso 1 1 calc R . . C27 C -0.61635(18) 0.5078(4) 0.37112(11) 0.0453(11) Uani 1 1 d . . . H27 H -0.5733 0.5293 0.3777 0.054 Uiso 1 1 calc R . . C28 C -0.6623(3) 0.5645(4) 0.38442(11) 0.0584(14) Uani 1 1 d . . . H28 H -0.6564 0.6305 0.4017 0.070 Uiso 1 1 calc R . . C29 C -0.7188(2) 0.5051(5) 0.36731(13) 0.0581(15) Uani 1 1 d . . . H29 H -0.7586 0.5246 0.3707 0.070 Uiso 1 1 calc R . . C30 C -0.70652(19) 0.4128(4) 0.34458(12) 0.0470(11) Uani 1 1 d . . . H30 H -0.7361 0.3571 0.3299 0.056 Uiso 1 1 calc R . . C31 C -0.64341(19) 0.4169(4) 0.34732(11) 0.0424(11) Uani 1 1 d . . . H31 H -0.6222 0.3642 0.3345 0.051 Uiso 1 1 calc R . . C32 C -0.31729(18) 0.9231(4) 0.50667(14) 0.0659(16) Uani 1 1 d . . . H32A H -0.2840 0.9665 0.4992 0.099 Uiso 1 1 calc R . . H32B H -0.3277 0.9692 0.5266 0.099 Uiso 1 1 calc R . . H32C H -0.3544 0.9170 0.4856 0.099 Uiso 1 1 calc R . . C33 C -0.23486(15) 0.8009(4) 0.55116(12) 0.0458(11) Uani 1 1 d . . . H33A H -0.2033 0.8465 0.5426 0.069 Uiso 1 1 calc R . . H33B H -0.2195 0.7170 0.5586 0.069 Uiso 1 1 calc R . . H33C H -0.2430 0.8443 0.5722 0.069 Uiso 1 1 calc R . . C34 C -0.29508(14) 0.7930(3) 0.52011(10) 0.0253(8) Uani 1 1 d . . . H34 H -0.2857 0.7472 0.4992 0.030 Uiso 1 1 calc R . . C35 C -0.52496(19) 0.5020(4) 0.47363(14) 0.0661(15) Uani 1 1 d . . . H35A H -0.5472 0.4345 0.4581 0.099 Uiso 1 1 calc R . . H35B H -0.5188 0.5709 0.4580 0.099 Uiso 1 1 calc R . . H35C H -0.5496 0.5306 0.4900 0.099 Uiso 1 1 calc R . . C36 C -0.4684(2) 0.3414(4) 0.51856(13) 0.0638(14) Uani 1 1 d . . . H36A H -0.4916 0.2775 0.5019 0.096 Uiso 1 1 calc R . . H36B H -0.4912 0.3632 0.5366 0.096 Uiso 1 1 calc R . . H36C H -0.4269 0.3096 0.5315 0.096 Uiso 1 1 calc R . . C37 C -0.46140(16) 0.4554(3) 0.49662(10) 0.0316(9) Uani 1 1 d . . . H37 H -0.4369 0.4305 0.4791 0.038 Uiso 1 1 calc R . . C38 C -0.37925(13) 0.6271(3) 0.50974(9) 0.0179(7) Uani 1 1 d . . . C39 C -0.42536(14) 0.5591(3) 0.52065(9) 0.0210(7) Uani 1 1 d . . . C40 C -0.43719(14) 0.5906(3) 0.55380(9) 0.0247(7) Uani 1 1 d . . . H40 H -0.4686 0.5471 0.5615 0.030 Uiso 1 1 calc R . . C41 C -0.40427(14) 0.6841(3) 0.57582(9) 0.0252(8) Uani 1 1 d . . . H41 H -0.4130 0.7037 0.5985 0.030 Uiso 1 1 calc R . . C42 C -0.35891(14) 0.7487(3) 0.56492(9) 0.0221(7) Uani 1 1 d . . . H42 H -0.3366 0.8129 0.5802 0.026 Uiso 1 1 calc R . . C43 C -0.34519(13) 0.7218(3) 0.53193(9) 0.0186(7) Uani 1 1 d . . . C44 C -0.18816(14) 0.6730(3) 0.39841(10) 0.0333(9) Uani 1 1 d . . . H44A H -0.1716 0.7514 0.4102 0.050 Uiso 1 1 calc R . . H44B H -0.1738 0.6610 0.3762 0.050 Uiso 1 1 calc R . . H44C H -0.1732 0.6042 0.4155 0.050 Uiso 1 1 calc R . . C45 C -0.28441(16) 0.7902(4) 0.36413(12) 0.0451(11) Uani 1 1 d . . . H45A H -0.2649 0.8651 0.3769 0.068 Uiso 1 1 calc R . . H45B H -0.3299 0.7955 0.3598 0.068 Uiso 1 1 calc R . . H45C H -0.2742 0.7831 0.3405 0.068 Uiso 1 1 calc R . . C46 C -0.25982(14) 0.6765(3) 0.38775(10) 0.0268(8) Uani 1 1 d . . . H46 H -0.2727 0.6853 0.4111 0.032 Uiso 1 1 calc R . . C47 C -0.3874(2) 0.1642(4) 0.38365(14) 0.0593(14) Uani 1 1 d . . . H47A H -0.3439 0.1505 0.3979 0.089 Uiso 1 1 calc R . . H47B H -0.3936 0.1312 0.3587 0.089 Uiso 1 1 calc R . . H47C H -0.4156 0.1218 0.3957 0.089 Uiso 1 1 calc R . . C48 C -0.46842(18) 0.3246(6) 0.36001(15) 0.089(2) Uani 1 1 d . . . H48A H -0.4964 0.2747 0.3704 0.134 Uiso 1 1 calc R . . H48B H -0.4740 0.3014 0.3342 0.134 Uiso 1 1 calc R . . H48C H -0.4783 0.4127 0.3615 0.134 Uiso 1 1 calc R . . C49 C -0.40124(15) 0.3012(3) 0.38164(10) 0.0299(9) Uani 1 1 d . . . H49 H -0.3968 0.3304 0.4074 0.036 Uiso 1 1 calc R . . C50 C -0.32977(13) 0.4877(3) 0.38346(8) 0.0205(7) Uani 1 1 d . . . C51 C -0.35683(14) 0.3780(3) 0.36633(9) 0.0239(8) Uani 1 1 d . . . C52 C -0.34183(16) 0.3414(3) 0.33404(10) 0.0307(9) Uani 1 1 d . . . H52 H -0.3597 0.2677 0.3218 0.037 Uiso 1 1 calc R . . C53 C -0.30146(15) 0.4105(3) 0.31974(10) 0.0314(9) Uani 1 1 d . . . H53 H -0.2917 0.3841 0.2979 0.038 Uiso 1 1 calc R . . C54 C -0.27544(14) 0.5179(3) 0.33715(9) 0.0254(8) Uani 1 1 d . . . H54 H -0.2482 0.5654 0.3270 0.030 Uiso 1 1 calc R . . C55 C -0.28855(14) 0.5580(3) 0.36953(9) 0.0225(8) Uani 1 1 d . . . C56 C -0.39090(15) 0.6156(4) 0.41228(9) 0.0316(9) Uani 1 1 d . . . H56 H -0.4131 0.6481 0.3890 0.038 Uiso 1 1 calc R . . C57 C -0.40222(15) 0.6524(3) 0.44428(9) 0.0286(8) Uani 1 1 d . . . H57 H -0.4329 0.7130 0.4450 0.034 Uiso 1 1 calc R . . C58 C -0.2165(3) 0.3757(7) 0.46793(13) 0.039(2) Uani 0.660(7) 1 d PG A 1 H58 H -0.1985 0.3755 0.4477 0.047 Uiso 0.660(7) 1 calc PR A 1 C59 C -0.2033(2) 0.4622(6) 0.49744(19) 0.052(2) Uani 0.660(7) 1 d PG A 1 H59 H -0.1750 0.5300 0.5005 0.062 Uiso 0.660(7) 1 calc PR A 1 C60 C -0.2399(4) 0.4295(7) 0.52162(13) 0.050(4) Uani 0.660(7) 1 d PG A 1 H60 H -0.2403 0.4716 0.5437 0.060 Uiso 0.660(7) 1 calc PR A 1 C61 C -0.2756(3) 0.3229(6) 0.5071(2) 0.057(3) Uani 0.660(7) 1 d PG A 1 H61 H -0.3042 0.2812 0.5177 0.069 Uiso 0.660(7) 1 calc PR A 1 C62 C -0.2611(3) 0.2897(5) 0.47388(17) 0.038(2) Uani 0.660(7) 1 d PG A 1 H62 H -0.2783 0.2218 0.4584 0.046 Uiso 0.660(7) 1 calc PR A 1 C63 C 0.15154(17) 0.6108(4) 0.40138(11) 0.0433(11) Uani 1 1 d . . . H63A H 0.1482 0.6627 0.3796 0.065 Uiso 1 1 calc R . . H63B H 0.1605 0.5250 0.3959 0.065 Uiso 1 1 calc R . . H63C H 0.1854 0.6419 0.4219 0.065 Uiso 1 1 calc R . . C64 C 0.0728(2) 0.7487(3) 0.41811(12) 0.0525(12) Uani 1 1 d . . . H64A H 0.0708 0.7975 0.3959 0.079 Uiso 1 1 calc R . . H64B H 0.1046 0.7840 0.4390 0.079 Uiso 1 1 calc R . . H64C H 0.0320 0.7506 0.4234 0.079 Uiso 1 1 calc R . . C65 C 0.08996(14) 0.6152(3) 0.41200(9) 0.0224(7) Uani 1 1 d . . . H65 H 0.0565 0.5808 0.3910 0.027 Uiso 1 1 calc R . . C66 C 0.03601(19) 0.1452(4) 0.49891(13) 0.0590(13) Uani 1 1 d . . . H66A H 0.0036 0.0816 0.4963 0.089 Uiso 1 1 calc R . . H66B H 0.0489 0.1742 0.5245 0.089 Uiso 1 1 calc R . . H66C H 0.0721 0.1099 0.4923 0.089 Uiso 1 1 calc R . . C67 C -0.04897(17) 0.3039(4) 0.48286(12) 0.0472(11) Uani 1 1 d . . . H67A H -0.0787 0.2358 0.4817 0.071 Uiso 1 1 calc R . . H67B H -0.0684 0.3683 0.4651 0.071 Uiso 1 1 calc R . . H67C H -0.0373 0.3391 0.5077 0.071 Uiso 1 1 calc R . . C68 C 0.01013(15) 0.2540(3) 0.47349(10) 0.0287(8) Uani 1 1 d . . . H68 H -0.0027 0.2220 0.4476 0.034 Uiso 1 1 calc R . . C69 C 0.05249(13) 0.4351(3) 0.44405(8) 0.0158(7) Uani 1 1 d . . . C70 C 0.05663(13) 0.3596(3) 0.47518(9) 0.0201(7) Uani 1 1 d . . . C71 C 0.10246(15) 0.3861(3) 0.50706(9) 0.0292(8) Uani 1 1 d . . . H71 H 0.1062 0.3352 0.5281 0.035 Uiso 1 1 calc R . . C72 C 0.14305(14) 0.4848(3) 0.50924(9) 0.0304(8) Uani 1 1 d . . . H72 H 0.1741 0.5018 0.5316 0.036 Uiso 1 1 calc R . . C73 C 0.13801(14) 0.5584(3) 0.47863(10) 0.0267(8) Uani 1 1 d . . . H73 H 0.1657 0.6266 0.4802 0.032 Uiso 1 1 calc R . . C74 C 0.09334(14) 0.5349(3) 0.44561(9) 0.0195(7) Uani 1 1 d . . . C75 C -0.06177(16) 0.3509(3) 0.24501(9) 0.0320(8) Uani 1 1 d . . . H75A H -0.0435 0.2675 0.2480 0.048 Uiso 1 1 calc R . . H75B H -0.0307 0.4106 0.2413 0.048 Uiso 1 1 calc R . . H75C H -0.0984 0.3520 0.2236 0.048 Uiso 1 1 calc R . . C76 C -0.10997(19) 0.5152(3) 0.27526(11) 0.0422(10) Uani 1 1 d . . . H76A H -0.0808 0.5742 0.2691 0.063 Uiso 1 1 calc R . . H76B H -0.1182 0.5398 0.2985 0.063 Uiso 1 1 calc R . . H76C H -0.1493 0.5149 0.2556 0.063 Uiso 1 1 calc R . . C77 C -0.08141(15) 0.3857(3) 0.27923(9) 0.0261(8) Uani 1 1 d . . . H77 H -0.0427 0.3884 0.3002 0.031 Uiso 1 1 calc R . . C78 C -0.13029(17) 0.0003(4) 0.38179(11) 0.0429(10) Uani 1 1 d . . . H78A H -0.1249 -0.0216 0.4077 0.064 Uiso 1 1 calc R . . H78B H -0.0907 -0.0122 0.3755 0.064 Uiso 1 1 calc R . . H78C H -0.1626 -0.0526 0.3661 0.064 Uiso 1 1 calc R . . C79 C -0.20907(19) 0.1607(4) 0.38794(11) 0.0486(11) Uani 1 1 d . . . H79A H -0.2022 0.1358 0.4137 0.073 Uiso 1 1 calc R . . H79B H -0.2440 0.1131 0.3725 0.073 Uiso 1 1 calc R . . H79C H -0.2189 0.2494 0.3854 0.073 Uiso 1 1 calc R . . C80 C -0.14979(16) 0.1351(3) 0.37572(10) 0.0339(9) Uani 1 1 d . . . H80 H -0.1154 0.1868 0.3914 0.041 Uiso 1 1 calc R . . C81 C -0.12041(13) 0.2636(3) 0.32620(8) 0.0190(7) Uani 1 1 d . . . C82 C -0.15815(14) 0.1735(3) 0.33599(9) 0.0241(8) Uani 1 1 d . . . C83 C -0.20382(15) 0.1161(4) 0.30767(11) 0.0334(9) Uani 1 1 d . . . H83 H -0.2301 0.0545 0.3136 0.040 Uiso 1 1 calc R . . C84 C -0.21116(15) 0.1474(4) 0.27153(10) 0.0322(9) Uani 1 1 d . . . H84 H -0.2429 0.1088 0.2528 0.039 Uiso 1 1 calc R . . C85 C -0.17254(14) 0.2348(3) 0.26230(9) 0.0279(8) Uani 1 1 d . . . H85 H -0.1782 0.2559 0.2372 0.033 Uiso 1 1 calc R . . C86 C -0.12547(14) 0.2923(3) 0.28917(9) 0.0218(7) Uani 1 1 d . . . C87 C -0.09248(14) 0.4229(3) 0.37189(9) 0.0226(7) Uani 1 1 d . . . H87 H -0.1330 0.4585 0.3634 0.027 Uiso 1 1 calc R . . C88 C -0.04917(13) 0.4668(3) 0.40188(9) 0.0212(7) Uani 1 1 d . . . H88 H -0.0570 0.5354 0.4158 0.025 Uiso 1 1 calc R . . C89 C 0.06185(15) 0.1886(3) 0.33739(10) 0.0308(9) Uani 1 1 d . . . H89 H 0.0592 0.2226 0.3138 0.037 Uiso 1 1 calc R . . C90 C 0.10671(14) 0.2187(3) 0.37033(10) 0.0281(8) Uani 1 1 d . . . H90 H 0.1399 0.2766 0.3729 0.034 Uiso 1 1 calc R . . C91 C 0.09395(15) 0.1486(3) 0.39873(10) 0.0283(8) Uani 1 1 d . . . H91 H 0.1167 0.1514 0.4240 0.034 Uiso 1 1 calc R . . C92 C 0.04185(15) 0.0734(3) 0.38338(11) 0.0328(9) Uani 1 1 d . . . H92 H 0.0235 0.0153 0.3963 0.039 Uiso 1 1 calc R . . C93 C 0.02175(15) 0.0997(3) 0.34549(11) 0.0346(9) Uani 1 1 d . . . H93 H -0.0131 0.0633 0.3283 0.042 Uiso 1 1 calc R . . C94 C -0.47434(18) 0.6257(4) 0.13139(11) 0.0443(11) Uani 1 1 d . . . H94A H -0.4591 0.5524 0.1211 0.067 Uiso 1 1 calc R . . H94B H -0.4662 0.7001 0.1185 0.067 Uiso 1 1 calc R . . H94C H -0.5194 0.6176 0.1283 0.067 Uiso 1 1 calc R . . C95 C -0.44585(19) 0.5155(4) 0.19310(12) 0.0425(10) Uani 1 1 d . . . H95A H -0.4315 0.4457 0.1809 0.064 Uiso 1 1 calc R . . H95B H -0.4896 0.5024 0.1929 0.064 Uiso 1 1 calc R . . H95C H -0.4199 0.5215 0.2186 0.064 Uiso 1 1 calc R . . C96 C -0.44036(16) 0.6364(3) 0.17254(9) 0.0261(8) Uani 1 1 d . . . H96 H -0.3950 0.6482 0.1744 0.031 Uiso 1 1 calc R . . C97 C -0.4115(2) 1.1742(4) 0.23859(13) 0.0527(12) Uani 1 1 d . . . H97A H -0.3785 1.2279 0.2533 0.079 Uiso 1 1 calc R . . H97B H -0.4500 1.1870 0.2460 0.079 Uiso 1 1 calc R . . H97C H -0.4190 1.1945 0.2124 0.079 Uiso 1 1 calc R . . C98 C -0.37423(16) 1.0072(4) 0.28576(10) 0.0393(10) Uani 1 1 d . . . H98A H -0.3433 1.0669 0.2994 0.059 Uiso 1 1 calc R . . H98B H -0.3566 0.9234 0.2896 0.059 Uiso 1 1 calc R . . H98C H -0.4118 1.0111 0.2946 0.059 Uiso 1 1 calc R . . C99 C -0.39127(14) 1.0387(3) 0.24490(10) 0.0254(8) Uani 1 1 d . . . H99 H -0.3524 1.0289 0.2366 0.031 Uiso 1 1 calc R . . C100 C -0.41873(14) 0.8378(3) 0.20913(9) 0.0198(7) Uani 1 1 d . . . C101 C -0.43881(14) 0.9461(3) 0.22327(9) 0.0224(8) Uani 1 1 d . . . C102 C -0.50302(14) 0.9630(3) 0.21844(9) 0.0263(8) Uani 1 1 d . . . H102 H -0.5175 1.0360 0.2276 0.032 Uiso 1 1 calc R . . C103 C -0.54521(15) 0.8756(4) 0.20071(10) 0.0299(9) Uani 1 1 d . . . H103 H -0.5886 0.8878 0.1979 0.036 Uiso 1 1 calc R . . C104 C -0.52481(14) 0.7694(4) 0.18683(9) 0.0292(8) Uani 1 1 d . . . H104 H -0.5544 0.7088 0.1749 0.035 Uiso 1 1 calc R . . C105 C -0.46138(14) 0.7502(3) 0.19010(9) 0.0218(7) Uani 1 1 d . . . C106 C -0.26169(19) 0.4236(4) 0.17447(12) 0.0463(11) Uani 1 1 d . . . H10A H -0.3021 0.3853 0.1623 0.069 Uiso 1 1 calc R . . H10B H -0.2582 0.4340 0.2008 0.069 Uiso 1 1 calc R . . H10C H -0.2278 0.3701 0.1714 0.069 Uiso 1 1 calc R . . C107 C -0.26893(19) 0.5362(5) 0.11568(11) 0.0532(12) Uani 1 1 d . . . H10D H -0.3090 0.4941 0.1054 0.080 Uiso 1 1 calc R . . H10E H -0.2352 0.4875 0.1104 0.080 Uiso 1 1 calc R . . H10F H -0.2702 0.6186 0.1045 0.080 Uiso 1 1 calc R . . C108 C -0.25721(15) 0.5494(3) 0.15723(10) 0.0279(8) Uani 1 1 d . A . H108 H -0.2914 0.6026 0.1617 0.034 Uiso 1 1 calc R . . C109 C -0.1164(4) 0.8452(7) 0.2812(2) 0.0419(19) Uani 0.660(7) 1 d P A 1 H10G H -0.1467 0.7817 0.2836 0.063 Uiso 0.660(7) 1 calc PR A 1 H10H H -0.1193 0.9163 0.2969 0.063 Uiso 0.660(7) 1 calc PR A 1 H10I H -0.0741 0.8105 0.2889 0.063 Uiso 0.660(7) 1 calc PR A 1 C110 C -0.0846(3) 0.9859(6) 0.2362(3) 0.063(3) Uani 0.660(7) 1 d P A 1 H11A H -0.0837 1.0539 0.2535 0.095 Uiso 0.660(7) 1 calc PR A 1 H11B H -0.0976 1.0180 0.2109 0.095 Uiso 0.660(7) 1 calc PR A 1 H11C H -0.0428 0.9492 0.2409 0.095 Uiso 0.660(7) 1 calc PR A 1 C111 C -0.1308(4) 0.8876(8) 0.2410(3) 0.0275(19) Uani 0.660(7) 1 d P A 1 H111 H -0.1730 0.9278 0.2349 0.033 Uiso 0.660(7) 1 calc PR A 1 C112 C -0.19193(14) 0.7165(3) 0.19828(9) 0.0211(7) Uani 1 1 d . A . C113 C -0.13485(15) 0.7791(3) 0.21313(10) 0.0260(8) Uani 1 1 d . . . C114 C -0.08170(14) 0.7326(3) 0.20538(10) 0.0257(8) Uani 1 1 d . A . H114 H -0.0427 0.7723 0.2156 0.031 Uiso 1 1 calc R . . C115 C -0.08406(15) 0.6301(3) 0.18323(9) 0.0258(8) Uani 1 1 d . . . H115 H -0.0469 0.5994 0.1785 0.031 Uiso 1 1 calc R A . C116 C -0.14051(15) 0.5722(3) 0.16793(9) 0.0261(8) Uani 1 1 d . A . H116 H -0.1418 0.5022 0.1524 0.031 Uiso 1 1 calc R . . C117 C -0.19574(15) 0.6141(3) 0.17467(9) 0.0230(7) Uani 1 1 d . . . C118 C -0.26442(14) 0.7045(3) 0.23509(9) 0.0233(7) Uani 1 1 d . A . H118 H -0.2379 0.6477 0.2514 0.028 Uiso 1 1 calc R . . C119 C -0.32148(14) 0.7364(3) 0.23840(9) 0.0252(8) Uani 1 1 d . . . H119 H -0.3380 0.7034 0.2572 0.030 Uiso 1 1 calc R . . C120 C -0.3503(3) 0.9050(6) 0.11761(14) 0.046(2) Uani 0.660(7) 1 d PG A 1 H120 H -0.3724 0.8417 0.1018 0.055 Uiso 0.660(7) 1 calc PR A 1 C121 C -0.2850(3) 0.9278(6) 0.12609(17) 0.042(2) Uani 0.660(7) 1 d PG A 1 H121 H -0.2557 0.8824 0.1170 0.051 Uiso 0.660(7) 1 calc PR A 1 C122 C -0.2712(3) 1.0303(7) 0.15059(18) 0.060(3) Uani 0.660(7) 1 d PG A 1 H122 H -0.2310 1.0656 0.1607 0.072 Uiso 0.660(7) 1 calc PR A 1 C123 C -0.3280(6) 1.0709(5) 0.15726(18) 0.072(3) Uani 0.660(7) 1 d PG A 1 H123 H -0.3324 1.1380 0.1727 0.086 Uiso 0.660(7) 1 calc PR A 1 C124 C -0.3769(2) 0.9934(8) 0.1369(2) 0.057(3) Uani 0.660(7) 1 d PG A 1 H124 H -0.4198 0.9996 0.1362 0.068 Uiso 0.660(7) 1 calc PR A 1 C125 C 0.0845(2) 0.0449(6) 0.23878(12) 0.0714(16) Uani 1 1 d . . . H12J H 0.0597 -0.0304 0.2385 0.107 Uiso 1 1 calc R . . H12K H 0.0612 0.1169 0.2438 0.107 Uiso 1 1 calc R . . H12L H 0.1241 0.0378 0.2580 0.107 Uiso 1 1 calc R . . C126 C 0.1280(2) -0.0572(4) 0.19172(15) 0.0680(15) Uani 1 1 d . . . H12G H 0.1020 -0.1292 0.1936 0.102 Uiso 1 1 calc R . . H12H H 0.1697 -0.0675 0.2087 0.102 Uiso 1 1 calc R . . H12I H 0.1314 -0.0505 0.1664 0.102 Uiso 1 1 calc R . . C127 C 0.09770(16) 0.0609(4) 0.20175(10) 0.0378(10) Uani 1 1 d . . . H127 H 0.0563 0.0701 0.1831 0.045 Uiso 1 1 calc R . . C128 C 0.13230(17) 0.5534(3) 0.13033(11) 0.0385(9) Uani 1 1 d . . . H12D H 0.1253 0.5955 0.1065 0.058 Uiso 1 1 calc R . . H12E H 0.1663 0.5947 0.1486 0.058 Uiso 1 1 calc R . . H12F H 0.0939 0.5567 0.1384 0.058 Uiso 1 1 calc R . . C129 C 0.20736(16) 0.4070(4) 0.11133(10) 0.0372(9) Uani 1 1 d . . . H12A H 0.1994 0.4518 0.0879 0.056 Uiso 1 1 calc R . . H12B H 0.2157 0.3196 0.1074 0.056 Uiso 1 1 calc R . . H12C H 0.2437 0.4434 0.1291 0.056 Uiso 1 1 calc R . . C130 C 0.15011(15) 0.4169(3) 0.12630(9) 0.0286(8) Uani 1 1 d . . . H130 H 0.1142 0.3769 0.1080 0.034 Uiso 1 1 calc R . . C131 C 0.12818(14) 0.2363(3) 0.16489(9) 0.0224(8) Uani 1 1 d . . . C132 C 0.16040(15) 0.3466(3) 0.16225(10) 0.0263(8) Uani 1 1 d . . . C133 C 0.20362(15) 0.3902(4) 0.19398(10) 0.0307(9) Uani 1 1 d . . . H133 H 0.2264 0.4639 0.1927 0.037 Uiso 1 1 calc R . . C134 C 0.21394(16) 0.3286(4) 0.22711(10) 0.0346(10) Uani 1 1 d . . . H134 H 0.2443 0.3583 0.2483 0.042 Uiso 1 1 calc R . . C135 C 0.17972(15) 0.2232(4) 0.22932(9) 0.0330(9) Uani 1 1 d . . . H135 H 0.1865 0.1819 0.2523 0.040 Uiso 1 1 calc R . . C136 C 0.13565(14) 0.1760(4) 0.19881(9) 0.0290(8) Uani 1 1 d . . . C137 C -0.13565(17) -0.1355(4) 0.10769(11) 0.0450(11) Uani 1 1 d . . . H13D H -0.1669 -0.0694 0.1004 0.068 Uiso 1 1 calc R . . H13E H -0.1280 -0.1521 0.1341 0.068 Uiso 1 1 calc R . . H13F H -0.1512 -0.2110 0.0937 0.068 Uiso 1 1 calc R . . C138 C -0.02512(16) -0.1958(3) 0.11091(10) 0.0370(9) Uani 1 1 d . . . H13A H -0.0201 -0.2180 0.1367 0.055 Uiso 1 1 calc R . . H13B H 0.0148 -0.1657 0.1079 0.055 Uiso 1 1 calc R . . H13C H -0.0384 -0.2690 0.0954 0.055 Uiso 1 1 calc R . . C139 C -0.07417(15) -0.0947(3) 0.09965(9) 0.0264(8) Uani 1 1 d . . . H139 H -0.0584 -0.0204 0.1153 0.032 Uiso 1 1 calc R . . C140 C -0.04493(16) 0.2619(3) -0.02080(10) 0.0380(9) Uani 1 1 d . . . H14A H -0.0166 0.3223 -0.0272 0.057 Uiso 1 1 calc R . . H14B H -0.0703 0.3033 -0.0067 0.057 Uiso 1 1 calc R . . H14C H -0.0724 0.2267 -0.0434 0.057 Uiso 1 1 calc R . . C141 C 0.03612(17) 0.0983(4) -0.01838(11) 0.0425(10) Uani 1 1 d . . . H14D H 0.0628 0.1620 -0.0249 0.064 Uiso 1 1 calc R . . H14E H 0.0106 0.0590 -0.0409 0.064 Uiso 1 1 calc R . . H14F H 0.0624 0.0355 -0.0027 0.064 Uiso 1 1 calc R . . C142 C -0.00663(14) 0.1582(3) 0.00245(9) 0.0242(7) Uani 1 1 d . . . H142 H 0.0204 0.1961 0.0255 0.029 Uiso 1 1 calc R . . C143 C -0.04253(13) 0.0314(3) 0.05032(8) 0.0179(7) Uani 1 1 d . . . C144 C -0.04848(14) 0.0631(3) 0.01330(9) 0.0208(7) Uani 1 1 d . . . C145 C -0.09467(14) 0.0035(3) -0.01363(9) 0.0273(8) Uani 1 1 d . . . H145 H -0.0992 0.0230 -0.0388 0.033 Uiso 1 1 calc R . . C146 C -0.13408(15) -0.0831(3) -0.00499(10) 0.0307(8) Uani 1 1 d . . . H146 H -0.1651 -0.1228 -0.0240 0.037 Uiso 1 1 calc R . . C147 C -0.12818(15) -0.1115(3) 0.03148(10) 0.0266(8) Uani 1 1 d . . . H147 H -0.1559 -0.1703 0.0373 0.032 Uiso 1 1 calc R . . C148 C -0.08303(14) -0.0567(3) 0.05971(9) 0.0208(7) Uani 1 1 d . . . C149 C 0.06575(14) 0.0559(3) 0.08271(9) 0.0227(7) Uani 1 1 d . . . H149 H 0.0772 0.0000 0.0662 0.027 Uiso 1 1 calc R . . C150 C 0.10885(13) 0.1085(3) 0.11125(9) 0.0220(7) Uani 1 1 d . . . H150 H 0.1523 0.0918 0.1161 0.026 Uiso 1 1 calc R . . C151 C -0.10408(15) 0.2456(4) 0.11629(10) 0.0336(9) Uani 1 1 d . . . H151 H -0.1359 0.1852 0.1078 0.040 Uiso 1 1 calc R . . C152 C -0.06542(16) 0.2553(3) 0.15229(10) 0.0318(9) Uani 1 1 d . . . H152 H -0.0664 0.2034 0.1725 0.038 Uiso 1 1 calc R . . C153 C -0.02507(16) 0.3557(4) 0.15306(11) 0.0334(9) Uani 1 1 d . . . H153 H 0.0065 0.3833 0.1739 0.040 Uiso 1 1 calc R . . C154 C -0.03909(16) 0.4082(4) 0.11804(12) 0.0366(10) Uani 1 1 d . . . H154 H -0.0191 0.4782 0.1110 0.044 Uiso 1 1 calc R . . C155 C -0.08810(16) 0.3393(4) 0.09499(11) 0.0345(9) Uani 1 1 d . . . H155 H -0.1069 0.3539 0.0696 0.041 Uiso 1 1 calc R . . C156 C 0.38396(18) 0.3649(4) 0.10935(12) 0.0438(10) Uani 1 1 d . . . H15G H 0.4146 0.4109 0.1000 0.066 Uiso 1 1 calc R . . H15H H 0.3823 0.4000 0.1330 0.066 Uiso 1 1 calc R . . H15I H 0.3426 0.3713 0.0917 0.066 Uiso 1 1 calc R . . C157 C 0.47009(17) 0.2172(4) 0.13994(11) 0.0471(11) Uani 1 1 d . . . H15A H 0.4986 0.2687 0.1304 0.071 Uiso 1 1 calc R . . H15B H 0.4835 0.1304 0.1409 0.071 Uiso 1 1 calc R . . H15C H 0.4708 0.2451 0.1648 0.071 Uiso 1 1 calc R . . C158 C 0.40329(16) 0.2290(3) 0.11450(10) 0.0314(8) Uani 1 1 d . . . H158 H 0.4038 0.1958 0.0898 0.038 Uiso 1 1 calc R . . C159 C 0.20641(16) -0.1676(4) 0.09093(11) 0.0394(10) Uani 1 1 d . . . H15D H 0.1938 -0.2490 0.0798 0.059 Uiso 1 1 calc R . . H15E H 0.1963 -0.1035 0.0718 0.059 Uiso 1 1 calc R . . H15F H 0.1840 -0.1505 0.1095 0.059 Uiso 1 1 calc R . . C160 C 0.29410(19) -0.2730(4) 0.13677(15) 0.0720(17) Uani 1 1 d . . . H16G H 0.2796 -0.3519 0.1245 0.108 Uiso 1 1 calc R . . H16H H 0.2743 -0.2597 0.1567 0.108 Uiso 1 1 calc R . . H16I H 0.3396 -0.2755 0.1470 0.108 Uiso 1 1 calc R . . C161 C 0.27663(15) -0.1674(3) 0.10909(12) 0.0359(10) Uani 1 1 d . . . H161 H 0.2982 -0.1826 0.0894 0.043 Uiso 1 1 calc R . . C162 C 0.33954(13) 0.0323(3) 0.11318(9) 0.0212(7) Uani 1 1 d . . . C163 C 0.35854(15) 0.1501(3) 0.12854(9) 0.0245(8) Uani 1 1 d . . . C164 C 0.33683(15) 0.1877(4) 0.15806(10) 0.0323(9) Uani 1 1 d . . . H164 H 0.3494 0.2662 0.1690 0.039 Uiso 1 1 calc R . . C165 C 0.29766(16) 0.1148(4) 0.17199(10) 0.0351(9) Uani 1 1 d . . . H165 H 0.2838 0.1429 0.1923 0.042 Uiso 1 1 calc R . . C166 C 0.27869(15) 0.0009(4) 0.15621(10) 0.0312(9) Uani 1 1 d . . . H166 H 0.2513 -0.0487 0.1657 0.037 Uiso 1 1 calc R . . C167 C 0.29895(14) -0.0429(3) 0.12660(10) 0.0277(8) Uani 1 1 d . . . C168 C 0.2331(2) -0.3219(5) -0.03854(16) 0.088(2) Uani 1 1 d . . . H16J H 0.2018 -0.3506 -0.0265 0.132 Uiso 1 1 calc R . . H16K H 0.2406 -0.3867 -0.0551 0.132 Uiso 1 1 calc R . . H16L H 0.2179 -0.2467 -0.0528 0.132 Uiso 1 1 calc R . . C169 C 0.3152(2) -0.4047(5) 0.01538(14) 0.0656(14) Uani 1 1 d . . . H16D H 0.2813 -0.4312 0.0257 0.098 Uiso 1 1 calc R . . H16E H 0.3519 -0.3824 0.0354 0.098 Uiso 1 1 calc R . . H16F H 0.3261 -0.4726 0.0010 0.098 Uiso 1 1 calc R . . C170 C 0.29425(17) -0.2931(4) -0.00934(12) 0.0475(11) Uani 1 1 d . . . H170 H 0.2852 -0.2249 0.0064 0.057 Uiso 1 1 calc R . . C171 C 0.4928(3) 0.0844(5) -0.02688(13) 0.0748(16) Uani 1 1 d . . . H17G H 0.5233 0.1442 -0.0129 0.112 Uiso 1 1 calc R . . H17H H 0.4526 0.1262 -0.0371 0.112 Uiso 1 1 calc R . . H17I H 0.5078 0.0503 -0.0470 0.112 Uiso 1 1 calc R . . C172 C 0.5486(2) -0.0793(5) 0.01703(14) 0.0739(16) Uani 1 1 d . . . H17D H 0.5776 -0.0150 0.0298 0.111 Uiso 1 1 calc R . . H17E H 0.5653 -0.1188 -0.0017 0.111 Uiso 1 1 calc R . . H17F H 0.5434 -0.1418 0.0348 0.111 Uiso 1 1 calc R . . C173 C 0.4843(2) -0.0198(4) -0.00169(12) 0.0503(11) Uani 1 1 d . . . H173 H 0.4681 0.0177 0.0182 0.060 Uiso 1 1 calc R . . C174 C 0.38789(16) -0.1556(3) -0.00710(10) 0.0290(8) Uani 1 1 d . . . C175 C 0.43723(19) -0.1152(4) -0.02136(11) 0.0402(10) Uani 1 1 d . . . C176 C 0.4433(2) -0.1682(4) -0.05381(12) 0.0569(13) Uani 1 1 d . . . H176 H 0.4772 -0.1442 -0.0632 0.068 Uiso 1 1 calc R . . C177 C 0.4016(2) -0.2541(5) -0.07243(12) 0.0608(14) Uani 1 1 d . . . H177 H 0.4060 -0.2871 -0.0949 0.073 Uiso 1 1 calc R . . C178 C 0.3536(2) -0.2931(4) -0.05908(11) 0.0509(12) Uani 1 1 d . . . H178 H 0.3252 -0.3533 -0.0725 0.061 Uiso 1 1 calc R . . C179 C 0.34501(17) -0.2465(4) -0.02591(10) 0.0365(9) Uani 1 1 d . . . C180 C 0.41908(15) -0.1448(3) 0.05844(9) 0.0256(8) Uani 1 1 d . . . H180 H 0.4512 -0.2039 0.0594 0.031 Uiso 1 1 calc R . . C181 C 0.40804(14) -0.0945(3) 0.08960(9) 0.0241(8) Uani 1 1 d . . . H181 H 0.4314 -0.1166 0.1138 0.029 Uiso 1 1 calc R . . C182 C 0.2506(4) 0.0544(8) -0.02433(18) 0.057(5) Uani 0.660(7) 1 d PG A 1 H182 H 0.2487 0.0019 -0.0448 0.068 Uiso 0.660(7) 1 calc PR A 1 C183 C 0.2166(3) 0.0385(6) 0.0023(2) 0.047(2) Uani 0.660(7) 1 d PG A 1 H183 H 0.1879 -0.0265 0.0027 0.056 Uiso 0.660(7) 1 calc PR A 1 C184 C 0.2330(3) 0.1369(7) 0.02813(15) 0.038(2) Uani 0.660(7) 1 d PG A 1 H184 H 0.2172 0.1492 0.0489 0.046 Uiso 0.660(7) 1 calc PR A 1 C185 C 0.2771(3) 0.2136(5) 0.01752(16) 0.041(2) Uani 0.660(7) 1 d PG A 1 H185 H 0.2960 0.2862 0.0299 0.049 Uiso 0.660(7) 1 calc PR A 1 C186 C 0.2880(4) 0.1626(8) -0.01491(19) 0.049(3) Uani 0.660(7) 1 d PG A 1 H186 H 0.3155 0.1952 -0.0280 0.059 Uiso 0.660(7) 1 calc PR A 1 N01 N -0.64286(11) 0.6684(2) 0.28967(7) 0.0185(6) Uani 1 1 d . . . N02 N -0.75020(10) 0.7121(2) 0.29707(7) 0.0169(6) Uani 1 1 d . . . N03 N -0.34527(11) 0.5284(3) 0.41620(7) 0.0201(6) Uani 1 1 d . A . N04 N -0.36690(11) 0.5970(3) 0.47519(7) 0.0187(6) Uani 1 1 d . A . N05 N -0.07420(11) 0.3251(2) 0.35482(7) 0.0173(6) Uani 1 1 d . . . N06 N 0.00663(10) 0.4046(2) 0.41044(7) 0.0162(6) Uani 1 1 d . . . N07 N -0.35371(11) 0.8192(2) 0.21295(7) 0.0200(6) Uani 1 1 d . . . N08 N -0.24757(11) 0.7594(3) 0.20672(7) 0.0212(6) Uani 1 1 d . . . N09 N 0.00503(11) 0.0879(2) 0.07911(7) 0.0183(6) Uani 1 1 d . . . N010 N 0.08536(11) 0.1869(2) 0.13247(7) 0.0205(6) Uani 1 1 d . . . N011 N 0.38064(12) -0.1037(3) 0.02622(7) 0.0241(6) Uani 1 1 d . A . N012 N 0.36064(12) -0.0102(3) 0.08273(7) 0.0236(6) Uani 1 1 d . A . Cr1 Cr -0.68589(2) 0.59872(5) 0.323222(15) 0.02026(12) Uani 1 1 d . . . Cr2 Cr -0.30647(2) 0.47921(5) 0.466601(15) 0.02355(13) Uani 1 1 d . . . Cr3 Cr 0.01131(2) 0.27372(5) 0.375993(14) 0.01852(12) Uani 1 1 d . . . Cr4 Cr -0.30833(2) 0.87713(5) 0.179239(17) 0.02737(14) Uani 1 1 d . A . Cr5 Cr -0.00417(2) 0.21348(5) 0.114471(14) 0.02054(12) Uani 1 1 d . . . Cr6 Cr 0.32203(3) 0.02347(5) 0.031231(15) 0.02952(14) Uani 1 1 d . . . C1B C -0.2052(6) 0.4192(14) 0.4878(5) 0.046(5) Uiso 0.340(7) 1 d PG A 2 H1B1 H -0.1724 0.4645 0.4821 0.055 Uiso 0.340(7) 1 calc PR A 2 C2B C -0.2292(8) 0.4396(13) 0.5186(4) 0.045(6) Uiso 0.340(7) 1 d PG A 2 H2B1 H -0.2153 0.5009 0.5371 0.054 Uiso 0.340(7) 1 calc PR A 2 C3B C -0.2778(6) 0.3522(14) 0.5169(4) 0.038(4) Uiso 0.340(7) 1 d PG A 2 H3B H -0.3020 0.3448 0.5340 0.046 Uiso 0.340(7) 1 calc PR A 2 C4B C -0.2838(5) 0.2778(9) 0.4850(4) 0.045(4) Uiso 0.340(7) 1 d PG A 2 H4B1 H -0.3127 0.2119 0.4772 0.054 Uiso 0.340(7) 1 calc PR A 2 C5B C -0.2389(7) 0.3192(14) 0.4671(3) 0.037(4) Uani 0.340(7) 1 d PG A 2 H5B1 H -0.2326 0.2859 0.4450 0.044 Uiso 0.340(7) 1 calc PR A 2 C9B C -0.3110(8) 0.9135(9) 0.1201(3) 0.032(4) Uiso 0.340(7) 1 d PG A 2 H9B H -0.3037 0.8497 0.1044 0.039 Uiso 0.340(7) 1 calc PR A 2 C10B C -0.2653(4) 0.9947(14) 0.1417(4) 0.039(4) Uiso 0.340(7) 1 d PG A 2 H10J H -0.2219 0.9949 0.1430 0.047 Uiso 0.340(7) 1 calc PR A 2 C11B C -0.2956(5) 1.0758(9) 0.1610(3) 0.038(4) Uiso 0.340(7) 1 d PG A 2 H11D H -0.2762 1.1396 0.1776 0.045 Uiso 0.340(7) 1 calc PR A 2 C12B C -0.3602(4) 1.0446(12) 0.1514(3) 0.032(4) Uiso 0.340(7) 1 d PG A 2 H12M H -0.3915 1.0840 0.1603 0.038 Uiso 0.340(7) 1 calc PR A 2 C13B C -0.3697(5) 0.9443(11) 0.1261(3) 0.034(4) Uiso 0.340(7) 1 d PG A 2 H13J H -0.4084 0.9048 0.1150 0.041 Uiso 0.340(7) 1 calc PR A 2 C14B C 0.2486(7) 0.0632(14) -0.0221(4) 0.027(6) Uiso 0.340(7) 1 d PG A 2 H14J H 0.2352 0.0030 -0.0410 0.032 Uiso 0.340(7) 1 calc PR A 2 C15B C 0.2232(5) 0.0815(12) 0.0083(4) 0.030(4) Uiso 0.340(7) 1 d PG A 2 H15J H 0.1899 0.0356 0.0132 0.036 Uiso 0.340(7) 1 calc PR A 2 C16B C 0.2564(6) 0.1803(12) 0.0299(3) 0.035(4) Uani 0.340(7) 1 d PG A 2 H16M H 0.2491 0.2121 0.0518 0.042 Uiso 0.340(7) 1 calc PR A 2 C17B C 0.3023(5) 0.2231(10) 0.0129(3) 0.037(4) Uiso 0.340(7) 1 d PG A 2 H17J H 0.3311 0.2886 0.0215 0.044 Uiso 0.340(7) 1 calc PR A 2 C18B C 0.2975(7) 0.1507(15) -0.0192(4) 0.047(5) Uiso 0.340(7) 1 d PG A 2 H18B H 0.3225 0.1594 -0.0359 0.056 Uiso 0.340(7) 1 calc PR A 2 C8B C -0.1341(10) 0.905(2) 0.2295(5) 0.028(5) Uiso 0.340(7) 1 d P A 2 H8B H -0.1780 0.9253 0.2295 0.033 Uiso 0.340(7) 1 calc PR A 2 C7B C -0.1104(6) 1.0092(12) 0.2093(4) 0.039(3) Uiso 0.340(7) 1 d P A 2 H7B1 H -0.1375 1.0160 0.1842 0.058 Uiso 0.340(7) 1 calc PR A 2 H7B2 H -0.0675 0.9908 0.2086 0.058 Uiso 0.340(7) 1 calc PR A 2 H7B3 H -0.1109 1.0876 0.2224 0.058 Uiso 0.340(7) 1 calc PR A 2 C6B C -0.0958(6) 0.8900(14) 0.2698(4) 0.037(4) Uani 0.340(7) 1 d P A 2 H6B1 H -0.1140 0.8239 0.2815 0.056 Uiso 0.340(7) 1 calc PR A 2 H6B2 H -0.0964 0.9681 0.2830 0.056 Uiso 0.340(7) 1 calc PR A 2 H6B3 H -0.0525 0.8685 0.2707 0.056 Uiso 0.340(7) 1 calc PR A 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 C1 0.040(2) 0.033(2) 0.052(3) 0.009(2) 0.0001(19) -0.0131(19) C2 0.035(2) 0.049(3) 0.034(2) -0.006(2) -0.0001(17) -0.0111(19) C3 0.0231(16) 0.0194(18) 0.027(2) -0.0036(15) 0.0023(14) 0.0009(14) C4 0.0318(19) 0.042(2) 0.034(2) -0.0143(19) 0.0010(17) 0.0049(18) C5 0.041(2) 0.027(2) 0.056(3) -0.0078(19) 0.023(2) -0.0071(17) C6 0.0178(15) 0.025(2) 0.030(2) -0.0084(15) 0.0055(14) 0.0026(14) C7 0.0180(14) 0.0167(18) 0.0171(17) 0.0031(13) 0.0040(12) 0.0049(13) C8 0.0159(15) 0.0243(19) 0.0227(18) 0.0007(14) 0.0040(13) 0.0041(13) C9 0.0175(15) 0.027(2) 0.032(2) -0.0064(17) 0.0027(14) 0.0016(15) C10 0.0180(16) 0.029(2) 0.035(2) -0.0022(17) 0.0077(15) 0.0059(15) C11 0.0266(17) 0.0221(19) 0.0246(19) -0.0034(15) 0.0064(14) 0.0081(15) C12 0.0186(15) 0.0202(18) 0.0158(17) 0.0034(14) 0.0011(13) 0.0028(14) C13 0.073(3) 0.056(3) 0.033(3) -0.018(2) 0.004(2) 0.013(3) C14 0.059(3) 0.033(3) 0.076(4) -0.002(2) 0.030(3) -0.002(2) C15 0.0266(18) 0.031(2) 0.032(2) -0.0073(17) 0.0101(16) -0.0073(16) C16 0.051(2) 0.036(2) 0.036(2) -0.0138(19) -0.0058(19) 0.005(2) C17 0.0290(18) 0.047(3) 0.031(2) -0.0107(19) -0.0014(16) -0.0043(18) C18 0.0249(17) 0.030(2) 0.026(2) -0.0046(16) 0.0076(15) -0.0019(15) C19 0.0131(14) 0.0266(19) 0.0181(18) 0.0026(14) 0.0052(13) -0.0002(13) C20 0.0218(16) 0.030(2) 0.0137(17) 0.0013(14) 0.0050(13) 0.0000(15) C21 0.0237(17) 0.037(2) 0.028(2) -0.0001(17) 0.0113(15) 0.0080(16) C22 0.0149(15) 0.044(2) 0.026(2) 0.0054(17) 0.0077(14) 0.0009(16) C23 0.0199(16) 0.040(2) 0.0222(19) 0.0014(16) 0.0018(14) -0.0108(16) C24 0.0228(16) 0.027(2) 0.0188(18) 0.0008(14) 0.0066(13) -0.0060(14) C25 0.0224(16) 0.031(2) 0.0196(18) 0.0043(15) 0.0064(13) -0.0007(15) C26 0.0246(16) 0.031(2) 0.0207(18) 0.0090(16) 0.0034(14) 0.0065(16) C27 0.035(2) 0.060(3) 0.037(2) 0.030(2) 0.0018(18) 0.012(2) C28 0.112(4) 0.042(3) 0.021(2) 0.0100(19) 0.018(3) 0.020(3) C29 0.050(3) 0.079(4) 0.063(3) 0.053(3) 0.046(3) 0.038(3) C30 0.046(2) 0.038(3) 0.054(3) 0.028(2) 0.009(2) -0.004(2) C31 0.052(2) 0.042(3) 0.037(2) 0.020(2) 0.018(2) 0.025(2) C32 0.033(2) 0.064(3) 0.101(4) 0.048(3) 0.019(2) -0.001(2) C33 0.0196(17) 0.051(3) 0.064(3) 0.003(2) 0.0053(18) -0.0141(18) C34 0.0185(15) 0.027(2) 0.030(2) -0.0053(16) 0.0061(14) -0.0059(14) C35 0.047(2) 0.048(3) 0.083(4) -0.009(3) -0.017(2) -0.019(2) C36 0.099(4) 0.035(3) 0.055(3) 0.001(2) 0.016(3) -0.030(3) C37 0.0370(19) 0.029(2) 0.029(2) -0.0049(16) 0.0091(16) -0.0162(16) C38 0.0161(14) 0.0183(18) 0.0182(17) 0.0007(13) 0.0030(12) 0.0058(13) C39 0.0223(15) 0.0191(18) 0.0208(18) 0.0014(14) 0.0046(13) 0.0012(13) C40 0.0249(16) 0.029(2) 0.0215(18) 0.0054(16) 0.0082(13) -0.0032(15) C41 0.0256(16) 0.034(2) 0.0170(18) 0.0005(15) 0.0072(14) 0.0071(15) C42 0.0196(15) 0.0213(19) 0.0217(18) -0.0075(14) -0.0005(13) 0.0026(14) C43 0.0158(14) 0.0180(17) 0.0204(17) 0.0015(14) 0.0021(12) 0.0011(14) C44 0.0250(17) 0.028(2) 0.041(2) -0.0069(17) -0.0001(16) -0.0022(15) C45 0.0271(19) 0.033(2) 0.066(3) 0.004(2) -0.0039(18) 0.0019(17) C46 0.0234(17) 0.026(2) 0.031(2) -0.0049(16) 0.0075(15) -0.0007(15) C47 0.069(3) 0.044(3) 0.078(4) -0.008(3) 0.042(3) -0.021(2) C48 0.027(2) 0.132(5) 0.105(5) 0.062(4) 0.012(3) -0.010(3) C49 0.0310(18) 0.034(2) 0.027(2) -0.0090(16) 0.0108(15) -0.0066(16) C50 0.0161(14) 0.0260(19) 0.0183(17) -0.0074(15) 0.0027(12) 0.0046(14) C51 0.0198(15) 0.029(2) 0.0225(19) -0.0026(15) 0.0055(13) 0.0008(15) C52 0.0347(19) 0.033(2) 0.025(2) -0.0102(16) 0.0093(16) -0.0068(17) C53 0.0313(18) 0.042(2) 0.024(2) -0.0105(17) 0.0119(15) -0.0034(17) C54 0.0208(15) 0.031(2) 0.0256(19) -0.0005(16) 0.0080(14) -0.0037(15) C55 0.0169(15) 0.026(2) 0.0228(19) -0.0037(15) 0.0024(13) 0.0028(14) C56 0.0285(18) 0.044(2) 0.0194(19) 0.0039(17) 0.0019(14) 0.0179(17) C57 0.0295(18) 0.035(2) 0.0217(19) 0.0009(16) 0.0081(15) 0.0166(16) C58 0.030(4) 0.052(5) 0.030(4) -0.004(4) 0.001(3) 0.027(4) C59 0.021(3) 0.076(6) 0.046(5) -0.009(5) -0.012(3) 0.024(3) C60 0.044(5) 0.082(8) 0.020(4) 0.007(4) 0.003(3) 0.037(5) C61 0.073(6) 0.059(6) 0.045(6) 0.036(5) 0.025(4) 0.055(5) C62 0.037(4) 0.039(5) 0.043(4) 0.010(3) 0.017(4) 0.026(3) C63 0.045(2) 0.042(3) 0.054(3) 0.017(2) 0.033(2) 0.012(2) C64 0.084(3) 0.026(2) 0.063(3) 0.013(2) 0.048(3) 0.020(2) C65 0.0243(16) 0.0156(18) 0.031(2) 0.0019(15) 0.0135(14) -0.0011(14) C66 0.053(3) 0.039(3) 0.084(4) 0.031(2) 0.017(2) 0.001(2) C67 0.044(2) 0.039(3) 0.066(3) 0.006(2) 0.029(2) -0.0099(19) C68 0.0348(18) 0.025(2) 0.028(2) 0.0062(15) 0.0113(15) 0.0002(15) C69 0.0156(14) 0.0154(16) 0.0168(17) -0.0021(13) 0.0050(12) 0.0035(13) C70 0.0207(15) 0.0200(18) 0.0215(18) 0.0006(14) 0.0091(13) 0.0030(14) C71 0.0336(18) 0.033(2) 0.0204(19) 0.0059(16) 0.0070(15) 0.0072(17) C72 0.0243(17) 0.042(2) 0.0210(19) -0.0068(17) -0.0004(14) 0.0053(17) C73 0.0157(15) 0.030(2) 0.034(2) -0.0132(16) 0.0061(14) -0.0025(14) C74 0.0206(15) 0.0162(17) 0.0234(18) -0.0011(14) 0.0091(13) 0.0017(14) C75 0.0379(19) 0.031(2) 0.031(2) 0.0032(16) 0.0147(16) -0.0005(16) C76 0.068(3) 0.029(2) 0.034(2) 0.0005(18) 0.021(2) 0.007(2) C77 0.0281(17) 0.0260(19) 0.0212(19) 0.0034(15) 0.0015(14) 0.0007(15) C78 0.035(2) 0.046(3) 0.052(3) 0.016(2) 0.0188(18) -0.0014(19) C79 0.060(3) 0.051(3) 0.045(3) 0.013(2) 0.032(2) 0.012(2) C80 0.0332(19) 0.037(2) 0.034(2) 0.0037(18) 0.0129(16) -0.0109(17) C81 0.0121(14) 0.0246(18) 0.0193(17) -0.0044(15) 0.0025(12) 0.0031(14) C82 0.0197(16) 0.027(2) 0.0255(19) -0.0002(15) 0.0066(14) -0.0007(14) C83 0.0224(17) 0.036(2) 0.042(2) -0.0075(19) 0.0086(16) -0.0112(16) C84 0.0173(16) 0.039(2) 0.036(2) -0.0151(19) -0.0007(15) -0.0020(16) C85 0.0212(16) 0.040(2) 0.0189(18) -0.0044(16) -0.0010(13) 0.0070(16) C86 0.0202(15) 0.0212(18) 0.0235(18) 0.0009(14) 0.0052(13) 0.0076(14) C87 0.0194(15) 0.0246(18) 0.0227(19) -0.0004(15) 0.0040(13) 0.0098(14) C88 0.0235(15) 0.0201(18) 0.0195(18) -0.0009(14) 0.0053(13) 0.0070(14) C89 0.0302(18) 0.040(2) 0.0224(19) -0.0044(17) 0.0076(15) 0.0170(17) C90 0.0192(15) 0.027(2) 0.040(2) -0.0062(17) 0.0118(15) 0.0013(15) C91 0.0196(16) 0.031(2) 0.032(2) 0.0001(17) 0.0040(15) 0.0120(15) C92 0.0259(18) 0.0155(19) 0.058(3) -0.0001(18) 0.0133(18) 0.0100(16) C93 0.0237(17) 0.028(2) 0.047(3) -0.0185(19) 0.0011(16) 0.0075(16) C94 0.049(2) 0.044(3) 0.036(2) -0.015(2) 0.006(2) -0.001(2) C95 0.054(2) 0.030(2) 0.048(3) 0.000(2) 0.023(2) 0.001(2) C96 0.0277(18) 0.023(2) 0.028(2) -0.0033(16) 0.0078(15) -0.0053(15) C97 0.056(3) 0.031(2) 0.057(3) -0.008(2) -0.009(2) 0.004(2) C98 0.0310(19) 0.052(3) 0.031(2) -0.006(2) 0.0020(16) -0.0046(19) C99 0.0185(15) 0.025(2) 0.032(2) -0.0067(16) 0.0051(14) 0.0018(14) C100 0.0188(15) 0.0258(19) 0.0138(17) 0.0028(14) 0.0025(13) -0.0017(14) C101 0.0183(15) 0.024(2) 0.0241(19) -0.0002(15) 0.0050(14) 0.0017(14) C102 0.0232(16) 0.031(2) 0.025(2) -0.0029(16) 0.0064(14) 0.0034(15) C103 0.0146(15) 0.049(2) 0.027(2) 0.0020(18) 0.0061(14) 0.0029(16) C104 0.0215(16) 0.039(2) 0.026(2) -0.0054(18) 0.0052(14) -0.0076(17) C105 0.0194(15) 0.028(2) 0.0170(17) 0.0006(14) 0.0038(13) -0.0030(14) C106 0.047(2) 0.038(2) 0.048(3) 0.004(2) 0.003(2) -0.009(2) C107 0.053(3) 0.072(3) 0.029(2) -0.004(2) 0.0007(19) -0.011(2) C108 0.0274(17) 0.026(2) 0.028(2) 0.0004(16) 0.0026(15) 0.0049(15) C109 0.044(4) 0.036(5) 0.035(5) -0.019(3) -0.006(3) 0.004(3) C110 0.053(4) 0.024(4) 0.126(8) -0.026(4) 0.046(5) -0.016(3) C111 0.013(3) 0.019(4) 0.053(7) -0.001(4) 0.014(4) 0.001(2) C112 0.0203(15) 0.0156(17) 0.0292(19) 0.0069(15) 0.0098(14) 0.0033(14) C113 0.0258(17) 0.0196(18) 0.036(2) -0.0011(16) 0.0133(15) -0.0012(15) C114 0.0163(15) 0.0212(19) 0.042(2) 0.0085(16) 0.0118(15) 0.0033(14) C115 0.0259(17) 0.027(2) 0.028(2) 0.0062(16) 0.0144(15) 0.0083(15) C116 0.0353(19) 0.023(2) 0.0212(19) 0.0036(15) 0.0103(15) 0.0074(16) C117 0.0293(17) 0.0219(19) 0.0193(18) 0.0040(15) 0.0088(14) 0.0019(15) C118 0.0212(16) 0.031(2) 0.0170(17) -0.0005(16) 0.0032(13) 0.0017(15) C119 0.0216(16) 0.037(2) 0.0153(17) 0.0025(15) 0.0014(13) 0.0033(15) C120 0.026(4) 0.073(5) 0.037(4) 0.034(4) 0.007(3) 0.012(4) C121 0.014(3) 0.080(6) 0.037(4) 0.037(4) 0.014(3) 0.005(3) C122 0.076(6) 0.046(5) 0.074(6) 0.028(5) 0.046(5) -0.014(4) C123 0.105(9) 0.031(5) 0.096(7) 0.038(4) 0.056(6) 0.024(5) C124 0.064(5) 0.059(6) 0.059(6) 0.044(5) 0.037(5) 0.045(5) C125 0.053(3) 0.120(5) 0.039(3) 0.013(3) 0.009(2) -0.026(3) C126 0.064(3) 0.044(3) 0.100(4) 0.042(3) 0.029(3) 0.017(2) C127 0.0299(18) 0.051(3) 0.028(2) 0.0154(18) 0.0001(16) 0.0019(18) C128 0.040(2) 0.031(2) 0.043(2) 0.0030(18) 0.0098(18) 0.0008(17) C129 0.040(2) 0.044(2) 0.028(2) -0.0035(18) 0.0096(16) -0.0046(18) C130 0.0248(17) 0.033(2) 0.026(2) -0.0005(16) 0.0024(14) -0.0048(16) C131 0.0180(15) 0.030(2) 0.0186(18) -0.0022(14) 0.0036(13) 0.0072(14) C132 0.0232(16) 0.030(2) 0.025(2) -0.0043(16) 0.0052(14) 0.0036(15) C133 0.0227(17) 0.038(2) 0.029(2) -0.0095(17) 0.0026(15) 0.0021(16) C134 0.0221(17) 0.054(3) 0.023(2) -0.0133(19) -0.0025(15) 0.0102(18) C135 0.0296(18) 0.052(3) 0.0174(18) 0.0012(18) 0.0058(14) 0.0140(19) C136 0.0199(16) 0.044(2) 0.0214(19) 0.0003(16) 0.0033(14) 0.0082(16) C137 0.042(2) 0.053(3) 0.048(3) 0.023(2) 0.026(2) 0.011(2) C138 0.0355(19) 0.043(2) 0.034(2) 0.0137(18) 0.0123(17) 0.0093(17) C139 0.0332(18) 0.027(2) 0.0220(19) 0.0039(15) 0.0131(15) 0.0030(15) C140 0.041(2) 0.032(2) 0.039(2) 0.0087(18) 0.0061(17) -0.0081(18) C141 0.046(2) 0.037(2) 0.051(3) 0.012(2) 0.0245(19) -0.0020(19) C142 0.0269(16) 0.0226(18) 0.0204(18) 0.0039(14) 0.0018(13) -0.0051(14) C143 0.0167(14) 0.0165(17) 0.0183(17) -0.0025(14) 0.0011(12) 0.0007(13) C144 0.0225(15) 0.0150(17) 0.0249(19) 0.0011(13) 0.0062(13) 0.0008(13) C145 0.0318(17) 0.026(2) 0.0212(18) 0.0037(15) 0.0029(14) -0.0044(15) C146 0.0265(17) 0.029(2) 0.032(2) -0.0022(17) 0.0003(15) -0.0102(16) C147 0.0273(17) 0.0191(19) 0.037(2) 0.0025(16) 0.0138(15) -0.0062(15) C148 0.0222(16) 0.0162(18) 0.0250(19) 0.0003(14) 0.0080(14) 0.0048(14) C149 0.0244(16) 0.0205(18) 0.0230(18) -0.0004(14) 0.0060(13) 0.0038(14) C150 0.0181(14) 0.0234(18) 0.0235(18) -0.0012(15) 0.0038(13) 0.0049(14) C151 0.0167(15) 0.038(2) 0.043(2) -0.0154(18) 0.0043(15) 0.0007(15) C152 0.038(2) 0.034(2) 0.029(2) 0.0004(17) 0.0205(17) 0.0095(17) C153 0.0256(18) 0.036(2) 0.036(2) -0.0199(19) 0.0042(16) 0.0056(17) C154 0.0308(19) 0.021(2) 0.062(3) -0.001(2) 0.020(2) 0.0047(17) C155 0.033(2) 0.043(3) 0.027(2) 0.0026(18) 0.0066(16) 0.0164(18) C156 0.052(2) 0.031(2) 0.048(3) 0.000(2) 0.012(2) -0.0047(19) C157 0.036(2) 0.051(3) 0.054(3) 0.005(2) 0.0112(19) -0.009(2) C158 0.0345(18) 0.028(2) 0.032(2) -0.0089(17) 0.0087(16) -0.0094(17) C159 0.033(2) 0.038(2) 0.042(2) -0.0002(19) -0.0003(17) -0.0047(18) C160 0.035(2) 0.034(3) 0.119(4) 0.020(3) -0.026(2) -0.008(2) C161 0.0260(18) 0.024(2) 0.059(3) -0.0013(19) 0.0136(18) -0.0031(16) C162 0.0165(14) 0.0270(19) 0.0183(17) -0.0008(15) 0.0014(12) 0.0045(14) C163 0.0257(17) 0.0241(19) 0.0209(18) -0.0021(15) 0.0012(14) 0.0014(15) C164 0.0333(19) 0.034(2) 0.028(2) -0.0088(17) 0.0056(16) -0.0015(17) C165 0.0299(18) 0.051(3) 0.027(2) -0.0040(19) 0.0116(16) 0.0092(19) C166 0.0224(16) 0.039(2) 0.035(2) 0.0113(18) 0.0120(15) 0.0035(16) C167 0.0139(15) 0.029(2) 0.037(2) 0.0030(16) 0.0010(14) 0.0030(14) C168 0.050(3) 0.068(4) 0.113(5) 0.022(3) -0.034(3) -0.025(3) C169 0.045(2) 0.064(3) 0.087(4) 0.026(3) 0.016(2) 0.001(2) C170 0.032(2) 0.032(2) 0.067(3) -0.007(2) -0.0060(19) 0.0010(18) C171 0.108(4) 0.064(3) 0.052(3) 0.001(3) 0.021(3) -0.044(3) C172 0.068(3) 0.078(4) 0.069(4) 0.002(3) 0.008(3) -0.036(3) C173 0.066(3) 0.048(3) 0.042(3) -0.005(2) 0.024(2) -0.028(2) C174 0.0374(19) 0.024(2) 0.023(2) -0.0052(16) 0.0027(16) -0.0006(16) C175 0.061(3) 0.035(2) 0.026(2) -0.0046(18) 0.0137(19) -0.010(2) C176 0.090(4) 0.057(3) 0.033(3) -0.009(2) 0.034(2) -0.014(3) C177 0.091(4) 0.060(3) 0.036(3) -0.015(2) 0.025(3) -0.011(3) C178 0.066(3) 0.031(2) 0.042(3) -0.018(2) -0.009(2) -0.003(2) C179 0.040(2) 0.029(2) 0.032(2) -0.0027(17) -0.0049(17) 0.0058(18) C180 0.0263(17) 0.0237(19) 0.026(2) -0.0002(15) 0.0062(14) 0.0048(15) C181 0.0227(16) 0.024(2) 0.0227(19) 0.0003(15) 0.0020(14) 0.0061(14) C182 0.077(8) 0.062(7) 0.018(4) 0.008(3) -0.010(3) 0.029(4) C183 0.036(4) 0.049(5) 0.041(5) -0.003(4) -0.014(3) 0.020(3) C184 0.046(5) 0.031(5) 0.033(4) -0.001(4) 0.004(4) 0.022(4) C185 0.049(6) 0.024(4) 0.039(4) 0.005(3) -0.006(4) 0.021(4) C186 0.076(6) 0.045(5) 0.023(4) 0.023(3) 0.007(4) 0.022(4) N01 0.0166(12) 0.0227(16) 0.0156(14) -0.0009(12) 0.0032(11) -0.0013(11) N02 0.0124(11) 0.0199(14) 0.0186(14) -0.0003(12) 0.0045(10) -0.0004(11) N03 0.0189(12) 0.0254(15) 0.0145(14) -0.0021(12) 0.0021(10) 0.0053(12) N04 0.0190(12) 0.0203(15) 0.0166(14) -0.0022(12) 0.0044(10) 0.0012(12) N05 0.0156(12) 0.0177(14) 0.0174(14) -0.0021(11) 0.0026(10) 0.0026(11) N06 0.0146(12) 0.0163(14) 0.0168(14) 0.0003(11) 0.0026(10) -0.0004(11) N07 0.0154(13) 0.0211(16) 0.0228(16) 0.0012(12) 0.0039(11) -0.0001(11) N08 0.0171(12) 0.0194(15) 0.0282(16) -0.0003(13) 0.0080(11) 0.0002(12) N09 0.0189(12) 0.0151(14) 0.0212(15) -0.0010(12) 0.0057(11) 0.0015(11) N010 0.0201(13) 0.0250(16) 0.0152(14) -0.0015(12) 0.0024(11) 0.0027(11) N011 0.0295(14) 0.0216(16) 0.0203(16) -0.0022(12) 0.0052(12) -0.0003(12) N012 0.0261(14) 0.0208(15) 0.0225(15) -0.0031(12) 0.0043(11) 0.0010(12) Cr1 0.0158(2) 0.0238(3) 0.0222(3) 0.0072(2) 0.0068(2) 0.0041(2) Cr2 0.0232(3) 0.0277(3) 0.0181(3) -0.0013(2) 0.0028(2) 0.0104(2) Cr3 0.0154(2) 0.0178(3) 0.0207(3) -0.0046(2) 0.0020(2) 0.0032(2) Cr4 0.0230(3) 0.0247(3) 0.0380(4) 0.0129(3) 0.0145(3) 0.0058(2) Cr5 0.0188(2) 0.0233(3) 0.0179(3) -0.0045(2) 0.0021(2) 0.0045(2) Cr6 0.0381(3) 0.0262(3) 0.0205(3) 0.0002(2) 0.0014(2) 0.0101(3) C5B 0.033(9) 0.036(10) 0.045(9) 0.010(7) 0.018(7) 0.019(7) C16B 0.029(8) 0.029(9) 0.050(10) 0.015(7) 0.015(7) 0.001(6) C6B 0.030(7) 0.034(9) 0.041(9) -0.015(7) -0.003(6) -0.003(6) _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 C1 C3 1.523(5) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.529(5) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 C12 1.528(4) . ? C3 H3 1.0000 . ? C4 C6 1.524(5) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C6 1.531(5) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 C8 1.513(5) . ? C6 H6 1.0000 . ? C7 C8 1.396(4) . ? C7 C12 1.411(4) . ? C7 N02 1.441(4) . ? C8 C9 1.395(4) . ? C9 C10 1.381(5) . ? C9 H9 0.9500 . ? C10 C11 1.383(5) . ? C10 H10 0.9500 . ? C11 C12 1.389(4) . ? C11 H11 0.9500 . ? C13 C15 1.520(5) . ? C13 H13G 0.9800 . ? C13 H13H 0.9800 . ? C13 H13I 0.9800 . ? C14 C15 1.520(5) . ? C14 H14G 0.9800 . ? C14 H14H 0.9800 . ? C14 H14I 0.9800 . ? C15 C24 1.514(5) . ? C15 H15 1.0000 . ? C16 C18 1.527(5) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.526(5) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C20 1.523(5) . ? C18 H18 1.0000 . ? C19 C20 1.392(5) . ? C19 C24 1.408(5) . ? C19 N01 1.436(4) . ? C20 C21 1.396(4) . ? C21 C22 1.382(5) . ? C21 H21 0.9500 . ? C22 C23 1.366(5) . ? C22 H22 0.9500 . ? C23 C24 1.398(4) . ? C23 H23 0.9500 . ? C25 C26 1.353(4) . ? C25 N01 1.365(4) . ? C25 H25 0.9500 . ? C26 N02 1.359(4) . ? C26 H26 0.9500 . ? C27 C31 1.355(6) . ? C27 C28 1.394(6) . ? C27 Cr1 2.258(4) . ? C27 H27 0.9500 . ? C28 C29 1.401(7) . ? C28 Cr1 2.255(4) . ? C28 H28 0.9500 . ? C29 C30 1.388(6) . ? C29 Cr1 2.231(4) . ? C29 H29 0.9500 . ? C30 C31 1.378(5) . ? C30 Cr1 2.253(4) . ? C30 H30 0.9500 . ? C31 Cr1 2.257(4) . ? C31 H31 0.9500 . ? C32 C34 1.526(5) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C34 1.523(5) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 C43 1.515(4) . ? C34 H34 1.0000 . ? C35 C37 1.528(5) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 C37 1.513(5) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C39 1.523(4) . ? C37 H37 1.0000 . ? C38 C43 1.404(4) . ? C38 C39 1.408(4) . ? C38 N04 1.440(4) . ? C39 C40 1.388(4) . ? C40 C41 1.382(5) . ? C40 H40 0.9500 . ? C41 C42 1.376(4) . ? C41 H41 0.9500 . ? C42 C43 1.389(4) . ? C42 H42 0.9500 . ? C44 C46 1.533(4) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.527(5) . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 C55 1.508(5) . ? C46 H46 1.0000 . ? C47 C49 1.506(6) . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 C49 1.515(5) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 C51 1.517(5) . ? C49 H49 1.0000 . ? C50 C55 1.396(4) . ? C50 C51 1.402(5) . ? C50 N03 1.437(4) . ? C51 C52 1.404(5) . ? C52 C53 1.383(5) . ? C52 H52 0.9500 . ? C53 C54 1.378(5) . ? C53 H53 0.9500 . ? C54 C55 1.398(4) . ? C54 H54 0.9500 . ? C56 C57 1.357(5) . ? C56 N03 1.361(4) . ? C56 H56 0.9500 . ? C57 N04 1.355(4) . ? C57 H57 0.9500 . ? C58 C59 1.4200 . ? C58 C62 1.4200 . ? C58 Cr2 2.278(5) . ? C58 H58 0.9500 . ? C59 C60 1.4200 . ? C59 Cr2 2.278(5) . ? C59 H59 0.9500 . ? C60 C61 1.4200 . ? C60 Cr2 2.263(6) . ? C60 H60 0.9500 . ? C61 C62 1.4200 . ? C61 Cr2 2.252(6) . ? C61 H61 0.9500 . ? C62 Cr2 2.261(5) . ? C62 H62 0.9500 . ? C63 C65 1.526(4) . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 C65 1.522(5) . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 C74 1.520(4) . ? C65 H65 1.0000 . ? C66 C68 1.525(5) . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 C68 1.545(5) . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 C70 1.527(4) . ? C68 H68 1.0000 . ? C69 C74 1.399(4) . ? C69 C70 1.411(4) . ? C69 N06 1.433(4) . ? C70 C71 1.379(4) . ? C71 C72 1.382(5) . ? C71 H71 0.9500 . ? C72 C73 1.380(5) . ? C72 H72 0.9500 . ? C73 C74 1.390(4) . ? C73 H73 0.9500 . ? C75 C77 1.517(5) . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C76 C77 1.524(5) . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C77 C86 1.520(4) . ? C77 H77 1.0000 . ? C78 C80 1.517(5) . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 C80 1.533(5) . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C80 C82 1.517(5) . ? C80 H80 1.0000 . ? C81 C82 1.396(4) . ? C81 C86 1.405(4) . ? C81 N05 1.435(4) . ? C82 C83 1.402(5) . ? C83 C84 1.371(5) . ? C83 H83 0.9500 . ? C84 C85 1.380(5) . ? C84 H84 0.9500 . ? C85 C86 1.389(4) . ? C85 H85 0.9500 . ? C87 N05 1.354(4) . ? C87 C88 1.356(4) . ? C87 H87 0.9500 . ? C88 N06 1.369(4) . ? C88 H88 0.9500 . ? C89 C93 1.397(5) . ? C89 C90 1.404(5) . ? C89 Cr3 2.260(3) . ? C89 H89 0.9500 . ? C90 C91 1.402(5) . ? C90 Cr3 2.265(3) . ? C90 H90 0.9500 . ? C91 C92 1.403(5) . ? C91 Cr3 2.252(3) . ? C91 H91 0.9500 . ? C92 C93 1.406(5) . ? C92 Cr3 2.258(3) . ? C92 H92 0.9500 . ? C93 Cr3 2.245(3) . ? C93 H93 0.9500 . ? C94 C96 1.536(5) . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? C95 C96 1.538(5) . ? C95 H95A 0.9800 . ? C95 H95B 0.9800 . ? C95 H95C 0.9800 . ? C96 C105 1.526(5) . ? C96 H96 1.0000 . ? C97 C99 1.528(5) . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? C98 C99 1.522(5) . ? C98 H98A 0.9800 . ? C98 H98B 0.9800 . ? C98 H98C 0.9800 . ? C99 C101 1.520(5) . ? C99 H99 1.0000 . ? C100 C105 1.392(4) . ? C100 C101 1.405(5) . ? C100 N07 1.426(4) . ? C101 C102 1.400(4) . ? C102 C103 1.369(5) . ? C102 H102 0.9500 . ? C103 C104 1.385(5) . ? C103 H103 0.9500 . ? C104 C105 1.396(4) . ? C104 H104 0.9500 . ? C106 C108 1.519(5) . ? C106 H10A 0.9800 . ? C106 H10B 0.9800 . ? C106 H10C 0.9800 . ? C107 C108 1.525(5) . ? C107 H10D 0.9800 . ? C107 H10E 0.9800 . ? C107 H10F 0.9800 . ? C108 C117 1.515(5) . ? C108 H108 1.0000 . ? C109 C111 1.533(12) . ? C109 H10G 0.9800 . ? C109 H10H 0.9800 . ? C109 H10I 0.9800 . ? C110 C111 1.520(10) . ? C110 H11A 0.9800 . ? C110 H11B 0.9800 . ? C110 H11C 0.9800 . ? C111 C113 1.559(10) . ? C111 H111 1.0000 . ? C112 C117 1.407(5) . ? C112 C113 1.411(4) . ? C112 N08 1.433(4) . ? C113 C114 1.385(4) . ? C113 C8B 1.49(2) . ? C114 C115 1.377(5) . ? C114 H114 0.9500 . ? C115 C116 1.379(5) . ? C115 H115 0.9500 . ? C116 C117 1.393(4) . ? C116 H116 0.9500 . ? C118 C119 1.351(4) . ? C118 N08 1.362(4) . ? C118 H118 0.9500 . ? C119 N07 1.363(4) . ? C119 H119 0.9500 . ? C120 C121 1.4200 . ? C120 C124 1.4200 . ? C120 Cr4 2.278(5) . ? C120 H120 0.9500 . ? C121 C122 1.4200 . ? C121 Cr4 2.269(4) . ? C121 H121 0.9500 . ? C122 C123 1.4200 . ? C122 Cr4 2.249(5) . ? C122 H122 0.9500 . ? C123 C124 1.4200 . ? C123 Cr4 2.246(5) . ? C123 H123 0.9500 . ? C124 Cr4 2.264(5) . ? C124 H124 0.9500 . ? C125 C127 1.512(5) . ? C125 H12J 0.9800 . ? C125 H12K 0.9800 . ? C125 H12L 0.9800 . ? C126 C127 1.534(6) . ? C126 H12G 0.9800 . ? C126 H12H 0.9800 . ? C126 H12I 0.9800 . ? C127 C136 1.521(5) . ? C127 H127 1.0000 . ? C128 C130 1.541(5) . ? C128 H12D 0.9800 . ? C128 H12E 0.9800 . ? C128 H12F 0.9800 . ? C129 C130 1.528(4) . ? C129 H12A 0.9800 . ? C129 H12B 0.9800 . ? C129 H12C 0.9800 . ? C130 C132 1.516(5) . ? C130 H130 1.0000 . ? C131 C136 1.404(5) . ? C131 C132 1.405(5) . ? C131 N010 1.433(4) . ? C132 C133 1.397(5) . ? C133 C134 1.379(5) . ? C133 H133 0.9500 . ? C134 C135 1.382(5) . ? C134 H134 0.9500 . ? C135 C136 1.390(5) . ? C135 H135 0.9500 . ? C137 C139 1.541(4) . ? C137 H13D 0.9800 . ? C137 H13E 0.9800 . ? C137 H13F 0.9800 . ? C138 C139 1.519(5) . ? C138 H13A 0.9800 . ? C138 H13B 0.9800 . ? C138 H13C 0.9800 . ? C139 C148 1.522(5) . ? C139 H139 1.0000 . ? C140 C142 1.529(5) . ? C140 H14A 0.9800 . ? C140 H14B 0.9800 . ? C140 H14C 0.9800 . ? C141 C142 1.530(5) . ? C141 H14D 0.9800 . ? C141 H14E 0.9800 . ? C141 H14F 0.9800 . ? C142 C144 1.513(4) . ? C142 H142 1.0000 . ? C143 C144 1.409(4) . ? C143 C148 1.417(4) . ? C143 N09 1.430(4) . ? C144 C145 1.390(4) . ? C145 C146 1.377(4) . ? C145 H145 0.9500 . ? C146 C147 1.381(5) . ? C146 H146 0.9500 . ? C147 C148 1.382(4) . ? C147 H147 0.9500 . ? C149 C150 1.356(4) . ? C149 N09 1.363(4) . ? C149 H149 0.9500 . ? C150 N010 1.361(4) . ? C150 H150 0.9500 . ? C151 C155 1.395(5) . ? C151 C152 1.401(5) . ? C151 Cr5 2.265(3) . ? C151 H151 0.9500 . ? C152 C153 1.400(5) . ? C152 Cr5 2.267(3) . ? C152 H152 0.9500 . ? C153 C154 1.393(5) . ? C153 Cr5 2.247(3) . ? C153 H153 0.9500 . ? C154 C155 1.407(5) . ? C154 Cr5 2.254(4) . ? C154 H154 0.9500 . ? C155 Cr5 2.261(3) . ? C155 H155 0.9500 . ? C156 C158 1.525(5) . ? C156 H15G 0.9800 . ? C156 H15H 0.9800 . ? C156 H15I 0.9800 . ? C157 C158 1.538(5) . ? C157 H15A 0.9800 . ? C157 H15B 0.9800 . ? C157 H15C 0.9800 . ? C158 C163 1.509(5) . ? C158 H158 1.0000 . ? C159 C161 1.524(4) . ? C159 H15D 0.9800 . ? C159 H15E 0.9800 . ? C159 H15F 0.9800 . ? C160 C161 1.523(6) . ? C160 H16G 0.9800 . ? C160 H16H 0.9800 . ? C160 H16I 0.9800 . ? C161 C167 1.518(5) . ? C161 H161 1.0000 . ? C162 C167 1.405(5) . ? C162 C163 1.412(5) . ? C162 N012 1.428(4) . ? C163 C164 1.389(5) . ? C164 C165 1.377(5) . ? C164 H164 0.9500 . ? C165 C166 1.380(5) . ? C165 H165 0.9500 . ? C166 C167 1.395(5) . ? C166 H166 0.9500 . ? C168 C170 1.531(5) . ? C168 H16J 0.9800 . ? C168 H16K 0.9800 . ? C168 H16L 0.9800 . ? C169 C170 1.516(6) . ? C169 H16D 0.9800 . ? C169 H16E 0.9800 . ? C169 H16F 0.9800 . ? C170 C179 1.515(6) . ? C170 H170 1.0000 . ? C171 C173 1.515(6) . ? C171 H17G 0.9800 . ? C171 H17H 0.9800 . ? C171 H17I 0.9800 . ? C172 C173 1.549(6) . ? C172 H17D 0.9800 . ? C172 H17E 0.9800 . ? C172 H17F 0.9800 . ? C173 C175 1.511(5) . ? C173 H173 1.0000 . ? C174 C175 1.414(5) . ? C174 C179 1.416(5) . ? C174 N011 1.424(4) . ? C175 C176 1.390(5) . ? C176 C177 1.363(6) . ? C176 H176 0.9500 . ? C177 C178 1.364(6) . ? C177 H177 0.9500 . ? C178 C179 1.408(5) . ? C178 H178 0.9500 . ? C180 N011 1.356(4) . ? C180 C181 1.375(5) . ? C180 H180 0.9500 . ? C181 N012 1.361(4) . ? C181 H181 0.9500 . ? C182 C183 1.4200 . ? C182 C186 1.4200 . ? C182 Cr6 2.285(8) . ? C182 H182 0.9500 . ? C183 C184 1.4200 . ? C183 Cr6 2.306(6) . ? C183 H183 0.9500 . ? C184 C185 1.4200 . ? C184 Cr6 2.301(6) . ? C184 H184 0.9500 . ? C185 C186 1.4200 . ? C185 Cr6 2.276(5) . ? C185 H185 0.9500 . ? C186 Cr6 2.267(8) . ? C186 H186 0.9500 . ? N01 Cr1 1.932(3) . ? N02 Cr1 1.935(3) . ? N03 Cr2 1.937(3) . ? N04 Cr2 1.938(3) . ? N05 Cr3 1.931(2) . ? N06 Cr3 1.939(3) . ? N07 Cr4 1.928(3) . ? N08 Cr4 1.936(3) . ? N09 Cr5 1.949(3) . ? N010 Cr5 1.941(2) . ? N011 Cr6 1.935(3) . ? N012 Cr6 1.934(3) . ? Cr2 C1B 2.267(14) . ? Cr2 C2B 2.269(17) . ? Cr2 C5B 2.282(11) . ? Cr2 C3B 2.285(13) . ? Cr2 C4B 2.294(11) . ? Cr4 C13B 2.219(11) . ? Cr4 C12B 2.244(11) . ? Cr4 C9B 2.250(10) . ? Cr4 C11B 2.289(11) . ? Cr4 C10B 2.293(12) . ? Cr6 C15B 2.220(13) . ? Cr6 C16B 2.224(12) . ? Cr6 C14B 2.260(18) . ? Cr6 C17B 2.266(12) . ? Cr6 C18B 2.289(18) . ? C1B C5B 1.4200 . ? C1B C2B 1.4200 . ? C1B H1B1 0.9500 . ? C2B C3B 1.4200 . ? C2B H2B1 0.9500 . ? C3B C4B 1.4200 . ? C3B H3B 0.9500 . ? C4B C5B 1.4200 . ? C4B H4B1 0.9500 . ? C5B H5B1 0.9500 . ? C9B C10B 1.4200 . ? C9B C13B 1.4200 . ? C9B H9B 0.9500 . ? C10B C11B 1.4200 . ? C10B H10J 0.9500 . ? C11B C12B 1.4200 . ? C11B H11D 0.9500 . ? C12B C13B 1.4200 . ? C12B H12M 0.9500 . ? C13B H13J 0.9500 . ? C14B C15B 1.4200 . ? C14B C18B 1.4200 . ? C14B H14J 0.9500 . ? C15B C16B 1.4200 . ? C15B H15J 0.9500 . ? C16B C17B 1.4200 . ? C16B H16M 0.9500 . ? C17B C18B 1.4200 . ? C17B H17J 0.9500 . ? C18B H18B 0.9500 . ? C8B C7B 1.53(2) . ? C8B C6B 1.54(2) . ? C8B H8B 1.0000 . ? C7B H7B1 0.9800 . ? C7B H7B2 0.9800 . ? C7B H7B3 0.9800 . ? C6B H6B1 0.9800 . ? C6B H6B2 0.9800 . ? C6B H6B3 0.9800 . ? 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 C3 C1 H1A 109.5 . . ? C3 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C3 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 H2A 109.5 . . ? C3 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C3 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 C12 111.9(3) . . ? C1 C3 C2 110.2(3) . . ? C12 C3 C2 110.8(3) . . ? C1 C3 H3 107.9 . . ? C12 C3 H3 107.9 . . ? C2 C3 H3 107.9 . . ? C6 C4 H4A 109.5 . . ? C6 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C6 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C5 H5A 109.5 . . ? C6 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C6 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C8 C6 C4 111.9(3) . . ? C8 C6 C5 111.3(3) . . ? C4 C6 C5 110.7(3) . . ? C8 C6 H6 107.6 . . ? C4 C6 H6 107.6 . . ? C5 C6 H6 107.6 . . ? C8 C7 C12 121.5(3) . . ? C8 C7 N02 119.6(3) . . ? C12 C7 N02 118.9(3) . . ? C9 C8 C7 118.1(3) . . ? C9 C8 C6 119.2(3) . . ? C7 C8 C6 122.7(3) . . ? C10 C9 C8 121.2(3) . . ? C10 C9 H9 119.4 . . ? C8 C9 H9 119.4 . . ? C9 C10 C11 119.8(3) . . ? C9 C10 H10 120.1 . . ? C11 C10 H10 120.1 . . ? C10 C11 C12 121.3(3) . . ? C10 C11 H11 119.4 . . ? C12 C11 H11 119.4 . . ? C11 C12 C7 118.0(3) . . ? C11 C12 C3 120.2(3) . . ? C7 C12 C3 121.8(3) . . ? C15 C13 H13G 109.5 . . ? C15 C13 H13H 109.5 . . ? H13G C13 H13H 109.5 . . ? C15 C13 H13I 109.5 . . ? H13G C13 H13I 109.5 . . ? H13H C13 H13I 109.5 . . ? C15 C14 H14G 109.5 . . ? C15 C14 H14H 109.5 . . ? H14G C14 H14H 109.5 . . ? C15 C14 H14I 109.5 . . ? H14G C14 H14I 109.5 . . ? H14H C14 H14I 109.5 . . ? C24 C15 C14 112.3(3) . . ? C24 C15 C13 111.5(3) . . ? C14 C15 C13 111.2(3) . . ? C24 C15 H15 107.2 . . ? C14 C15 H15 107.2 . . ? C13 C15 H15 107.2 . . ? C18 C16 H16A 109.5 . . ? C18 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C18 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C18 C17 H17A 109.5 . . ? C18 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C18 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C20 C18 C17 110.1(3) . . ? C20 C18 C16 114.7(3) . . ? C17 C18 C16 110.4(3) . . ? C20 C18 H18 107.1 . . ? C17 C18 H18 107.1 . . ? C16 C18 H18 107.1 . . ? C20 C19 C24 122.3(3) . . ? C20 C19 N01 119.5(3) . . ? C24 C19 N01 118.1(3) . . ? C19 C20 C21 117.4(3) . . ? C19 C20 C18 120.8(3) . . ? C21 C20 C18 121.7(3) . . ? C22 C21 C20 121.5(3) . . ? C22 C21 H21 119.3 . . ? C20 C21 H21 119.3 . . ? C23 C22 C21 120.0(3) . . ? C23 C22 H22 120.0 . . ? C21 C22 H22 120.0 . . ? C22 C23 C24 121.5(3) . . ? C22 C23 H23 119.3 . . ? C24 C23 H23 119.3 . . ? C23 C24 C19 117.3(3) . . ? C23 C24 C15 120.6(3) . . ? C19 C24 C15 122.1(3) . . ? C26 C25 N01 115.2(3) . . ? C26 C25 H25 122.4 . . ? N01 C25 H25 122.4 . . ? C25 C26 N02 115.4(3) . . ? C25 C26 H26 122.3 . . ? N02 C26 H26 122.3 . . ? C31 C27 C28 108.6(4) . . ? C31 C27 Cr1 72.5(2) . . ? C28 C27 Cr1 71.9(2) . . ? C31 C27 H27 125.7 . . ? C28 C27 H27 125.7 . . ? Cr1 C27 H27 121.6 . . ? C27 C28 C29 106.6(4) . . ? C27 C28 Cr1 72.1(2) . . ? C29 C28 Cr1 70.9(2) . . ? C27 C28 H28 126.7 . . ? C29 C28 H28 126.7 . . ? Cr1 C28 H28 122.1 . . ? C30 C29 C28 108.1(4) . . ? C30 C29 Cr1 72.8(2) . . ? C28 C29 Cr1 72.7(2) . . ? C30 C29 H29 125.9 . . ? C28 C29 H29 125.9 . . ? Cr1 C29 H29 120.3 . . ? C31 C30 C29 107.2(4) . . ? C31 C30 Cr1 72.4(2) . . ? C29 C30 Cr1 71.1(2) . . ? C31 C30 H30 126.4 . . ? C29 C30 H30 126.4 . . ? Cr1 C30 H30 121.9 . . ? C27 C31 C30 109.4(4) . . ? C27 C31 Cr1 72.6(2) . . ? C30 C31 Cr1 72.1(2) . . ? C27 C31 H31 125.3 . . ? C30 C31 H31 125.3 . . ? Cr1 C31 H31 121.7 . . ? C34 C32 H32A 109.5 . . ? C34 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C34 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C34 C33 H33A 109.5 . . ? C34 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C34 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C43 C34 C33 111.4(3) . . ? C43 C34 C32 111.5(3) . . ? C33 C34 C32 110.0(3) . . ? C43 C34 H34 108.0 . . ? C33 C34 H34 108.0 . . ? C32 C34 H34 108.0 . . ? C37 C35 H35A 109.5 . . ? C37 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C37 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C37 C36 H36A 109.5 . . ? C37 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C37 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C36 C37 C39 112.7(3) . . ? C36 C37 C35 111.2(3) . . ? C39 C37 C35 110.6(3) . . ? C36 C37 H37 107.3 . . ? C39 C37 H37 107.3 . . ? C35 C37 H37 107.3 . . ? C43 C38 C39 121.4(3) . . ? C43 C38 N04 120.0(3) . . ? C39 C38 N04 118.6(3) . . ? C40 C39 C38 117.8(3) . . ? C40 C39 C37 121.3(3) . . ? C38 C39 C37 121.0(3) . . ? C41 C40 C39 121.4(3) . . ? C41 C40 H40 119.3 . . ? C39 C40 H40 119.3 . . ? C42 C41 C40 120.0(3) . . ? C42 C41 H41 120.0 . . ? C40 C41 H41 120.0 . . ? C41 C42 C43 121.2(3) . . ? C41 C42 H42 119.4 . . ? C43 C42 H42 119.4 . . ? C42 C43 C38 118.2(3) . . ? C42 C43 C34 121.0(3) . . ? C38 C43 C34 120.9(3) . . ? C46 C44 H44A 109.5 . . ? C46 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C46 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C46 C45 H45A 109.5 . . ? C46 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C46 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C55 C46 C45 111.9(3) . . ? C55 C46 C44 112.3(3) . . ? C45 C46 C44 110.8(3) . . ? C55 C46 H46 107.2 . . ? C45 C46 H46 107.2 . . ? C44 C46 H46 107.2 . . ? C49 C47 H47A 109.5 . . ? C49 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C49 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C49 C48 H48A 109.5 . . ? C49 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C49 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C47 C49 C48 110.4(4) . . ? C47 C49 C51 114.2(3) . . ? C48 C49 C51 110.6(3) . . ? C47 C49 H49 107.1 . . ? C48 C49 H49 107.1 . . ? C51 C49 H49 107.1 . . ? C55 C50 C51 121.8(3) . . ? C55 C50 N03 119.5(3) . . ? C51 C50 N03 118.7(3) . . ? C50 C51 C52 117.7(3) . . ? C50 C51 C49 121.8(3) . . ? C52 C51 C49 120.6(3) . . ? C53 C52 C51 121.2(3) . . ? C53 C52 H52 119.4 . . ? C51 C52 H52 119.4 . . ? C54 C53 C52 119.9(3) . . ? C54 C53 H53 120.0 . . ? C52 C53 H53 120.0 . . ? C53 C54 C55 121.1(3) . . ? C53 C54 H54 119.5 . . ? C55 C54 H54 119.5 . . ? C50 C55 C54 118.3(3) . . ? C50 C55 C46 121.8(3) . . ? C54 C55 C46 119.8(3) . . ? C57 C56 N03 114.7(3) . . ? C57 C56 H56 122.7 . . ? N03 C56 H56 122.7 . . ? N04 C57 C56 115.7(3) . . ? N04 C57 H57 122.2 . . ? C56 C57 H57 122.2 . . ? C59 C58 C62 108.0 . . ? C59 C58 Cr2 71.9(2) . . ? C62 C58 Cr2 71.14(18) . . ? C59 C58 H58 126.0 . . ? C62 C58 H58 126.0 . . ? Cr2 C58 H58 122.7 . . ? C60 C59 C58 108.0 . . ? C60 C59 Cr2 71.2(2) . . ? C58 C59 Cr2 71.8(2) . . ? C60 C59 H59 126.0 . . ? C58 C59 H59 126.0 . . ? Cr2 C59 H59 122.7 . . ? C59 C60 C61 108.0 . . ? C59 C60 Cr2 72.38(19) . . ? C61 C60 Cr2 71.26(18) . . ? C59 C60 H60 126.0 . . ? C61 C60 H60 126.0 . . ? Cr2 C60 H60 122.1 . . ? C62 C61 C60 108.0 . . ? C62 C61 Cr2 72.0(2) . . ? C60 C61 Cr2 72.1(2) . . ? C62 C61 H61 126.0 . . ? C60 C61 H61 126.0 . . ? Cr2 C61 H61 121.6 . . ? C61 C62 C58 108.0 . . ? C61 C62 Cr2 71.3(2) . . ? C58 C62 Cr2 72.39(19) . . ? C61 C62 H62 126.0 . . ? C58 C62 H62 126.0 . . ? Cr2 C62 H62 122.0 . . ? C65 C63 H63A 109.5 . . ? C65 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C65 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C65 C64 H64A 109.5 . . ? C65 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C65 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C74 C65 C64 111.7(3) . . ? C74 C65 C63 110.8(3) . . ? C64 C65 C63 110.3(3) . . ? C74 C65 H65 107.9 . . ? C64 C65 H65 107.9 . . ? C63 C65 H65 107.9 . . ? C68 C66 H66A 109.5 . . ? C68 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C68 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C68 C67 H67A 109.5 . . ? C68 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C68 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C66 C68 C70 114.3(3) . . ? C66 C68 C67 108.8(3) . . ? C70 C68 C67 109.7(3) . . ? C66 C68 H68 107.9 . . ? C70 C68 H68 107.9 . . ? C67 C68 H68 107.9 . . ? C74 C69 C70 120.9(3) . . ? C74 C69 N06 120.7(3) . . ? C70 C69 N06 118.3(3) . . ? C71 C70 C69 118.2(3) . . ? C71 C70 C68 121.5(3) . . ? C69 C70 C68 120.3(3) . . ? C70 C71 C72 121.8(3) . . ? C70 C71 H71 119.1 . . ? C72 C71 H71 119.1 . . ? C73 C72 C71 119.2(3) . . ? C73 C72 H72 120.4 . . ? C71 C72 H72 120.4 . . ? C72 C73 C74 121.5(3) . . ? C72 C73 H73 119.3 . . ? C74 C73 H73 119.3 . . ? C73 C74 C69 118.4(3) . . ? C73 C74 C65 120.4(3) . . ? C69 C74 C65 121.2(3) . . ? C77 C75 H75A 109.5 . . ? C77 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C77 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C77 C76 H76A 109.5 . . ? C77 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C77 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C75 C77 C86 113.5(3) . . ? C75 C77 C76 110.5(3) . . ? C86 C77 C76 110.6(3) . . ? C75 C77 H77 107.3 . . ? C86 C77 H77 107.3 . . ? C76 C77 H77 107.3 . . ? C80 C78 H78A 109.5 . . ? C80 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C80 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C80 C79 H79A 109.5 . . ? C80 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? C80 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C78 C80 C82 111.3(3) . . ? C78 C80 C79 111.1(3) . . ? C82 C80 C79 111.3(3) . . ? C78 C80 H80 107.6 . . ? C82 C80 H80 107.6 . . ? C79 C80 H80 107.6 . . ? C82 C81 C86 121.6(3) . . ? C82 C81 N05 118.7(3) . . ? C86 C81 N05 119.7(3) . . ? C81 C82 C83 117.9(3) . . ? C81 C82 C80 121.9(3) . . ? C83 C82 C80 120.2(3) . . ? C84 C83 C82 121.1(3) . . ? C84 C83 H83 119.5 . . ? C82 C83 H83 119.5 . . ? C83 C84 C85 120.3(3) . . ? C83 C84 H84 119.9 . . ? C85 C84 H84 119.9 . . ? C84 C85 C86 121.1(3) . . ? C84 C85 H85 119.4 . . ? C86 C85 H85 119.4 . . ? C85 C86 C81 118.0(3) . . ? C85 C86 C77 121.6(3) . . ? C81 C86 C77 120.5(3) . . ? N05 C87 C88 115.6(3) . . ? N05 C87 H87 122.2 . . ? C88 C87 H87 122.2 . . ? C87 C88 N06 114.7(3) . . ? C87 C88 H88 122.6 . . ? N06 C88 H88 122.6 . . ? C93 C89 C90 107.9(3) . . ? C93 C89 Cr3 71.36(19) . . ? C90 C89 Cr3 72.13(19) . . ? C93 C89 H89 126.1 . . ? C90 C89 H89 126.1 . . ? Cr3 C89 H89 122.1 . . ? C91 C90 C89 108.0(3) . . ? C91 C90 Cr3 71.42(18) . . ? C89 C90 Cr3 71.71(18) . . ? C91 C90 H90 126.0 . . ? C89 C90 H90 126.0 . . ? Cr3 C90 H90 122.6 . . ? C90 C91 C92 108.1(3) . . ? C90 C91 Cr3 72.42(19) . . ? C92 C91 Cr3 72.09(19) . . ? C90 C91 H91 125.9 . . ? C92 C91 H91 125.9 . . ? Cr3 C91 H91 121.3 . . ? C91 C92 C93 107.6(3) . . ? C91 C92 Cr3 71.7(2) . . ? C93 C92 Cr3 71.3(2) . . ? C91 C92 H92 126.2 . . ? C93 C92 H92 126.2 . . ? Cr3 C92 H92 122.5 . . ? C89 C93 C92 108.4(3) . . ? C89 C93 Cr3 72.5(2) . . ? C92 C93 Cr3 72.3(2) . . ? C89 C93 H93 125.8 . . ? C92 C93 H93 125.8 . . ? Cr3 C93 H93 121.1 . . ? C96 C94 H94A 109.5 . . ? C96 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? C96 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? C96 C95 H95A 109.5 . . ? C96 C95 H95B 109.5 . . ? H95A C95 H95B 109.5 . . ? C96 C95 H95C 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? C105 C96 C94 112.0(3) . . ? C105 C96 C95 112.8(3) . . ? C94 C96 C95 111.2(3) . . ? C105 C96 H96 106.8 . . ? C94 C96 H96 106.8 . . ? C95 C96 H96 106.8 . . ? C99 C97 H97A 109.5 . . ? C99 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? C99 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? C99 C98 H98A 109.5 . . ? C99 C98 H98B 109.5 . . ? H98A C98 H98B 109.5 . . ? C99 C98 H98C 109.5 . . ? H98A C98 H98C 109.5 . . ? H98B C98 H98C 109.5 . . ? C101 C99 C98 110.1(3) . . ? C101 C99 C97 114.3(3) . . ? C98 C99 C97 110.6(3) . . ? C101 C99 H99 107.1 . . ? C98 C99 H99 107.1 . . ? C97 C99 H99 107.1 . . ? C105 C100 C101 121.2(3) . . ? C105 C100 N07 119.1(3) . . ? C101 C100 N07 119.7(3) . . ? C102 C101 C100 118.4(3) . . ? C102 C101 C99 121.3(3) . . ? C100 C101 C99 120.2(3) . . ? C103 C102 C101 120.8(3) . . ? C103 C102 H102 119.6 . . ? C101 C102 H102 119.6 . . ? C102 C103 C104 120.2(3) . . ? C102 C103 H103 119.9 . . ? C104 C103 H103 119.9 . . ? C103 C104 C105 121.0(3) . . ? C103 C104 H104 119.5 . . ? C105 C104 H104 119.5 . . ? C100 C105 C104 118.3(3) . . ? C100 C105 C96 121.6(3) . . ? C104 C105 C96 120.1(3) . . ? C108 C106 H10A 109.5 . . ? C108 C106 H10B 109.5 . . ? H10A C106 H10B 109.5 . . ? C108 C106 H10C 109.5 . . ? H10A C106 H10C 109.5 . . ? H10B C106 H10C 109.5 . . ? C108 C107 H10D 109.5 . . ? C108 C107 H10E 109.5 . . ? H10D C107 H10E 109.5 . . ? C108 C107 H10F 109.5 . . ? H10D C107 H10F 109.5 . . ? H10E C107 H10F 109.5 . . ? C117 C108 C106 112.4(3) . . ? C117 C108 C107 111.9(3) . . ? C106 C108 C107 110.1(3) . . ? C117 C108 H108 107.4 . . ? C106 C108 H108 107.4 . . ? C107 C108 H108 107.4 . . ? C111 C109 H10G 109.5 . . ? C111 C109 H10H 109.5 . . ? H10G C109 H10H 109.5 . . ? C111 C109 H10I 109.5 . . ? H10G C109 H10I 109.5 . . ? H10H C109 H10I 109.5 . . ? C111 C110 H11A 109.5 . . ? C111 C110 H11B 109.5 . . ? H11A C110 H11B 109.5 . . ? C111 C110 H11C 109.5 . . ? H11A C110 H11C 109.5 . . ? H11B C110 H11C 109.5 . . ? C110 C111 C109 111.1(7) . . ? C110 C111 C113 111.1(6) . . ? C109 C111 C113 113.7(6) . . ? C110 C111 H111 106.8 . . ? C109 C111 H111 106.8 . . ? C113 C111 H111 106.8 . . ? C117 C112 C113 121.3(3) . . ? C117 C112 N08 119.1(3) . . ? C113 C112 N08 119.6(3) . . ? C114 C113 C112 118.0(3) . . ? C114 C113 C8B 120.2(9) . . ? C112 C113 C8B 120.6(9) . . ? C114 C113 C111 121.1(4) . . ? C112 C113 C111 120.5(4) . . ? C8B C113 C111 17.1(8) . . ? C115 C114 C113 121.6(3) . . ? C115 C114 H114 119.2 . . ? C113 C114 H114 119.2 . . ? C114 C115 C116 119.9(3) . . ? C114 C115 H115 120.1 . . ? C116 C115 H115 120.1 . . ? C115 C116 C117 121.5(3) . . ? C115 C116 H116 119.3 . . ? C117 C116 H116 119.3 . . ? C116 C117 C112 117.7(3) . . ? C116 C117 C108 120.4(3) . . ? C112 C117 C108 121.9(3) . . ? C119 C118 N08 115.2(3) . . ? C119 C118 H118 122.4 . . ? N08 C118 H118 122.4 . . ? C118 C119 N07 115.4(3) . . ? C118 C119 H119 122.3 . . ? N07 C119 H119 122.3 . . ? C121 C120 C124 108.0 . . ? C121 C120 Cr4 71.46(18) . . ? C124 C120 Cr4 71.23(18) . . ? C121 C120 H120 126.0 . . ? C124 C120 H120 126.0 . . ? Cr4 C120 H120 123.0 . . ? C120 C121 C122 108.0 . . ? C120 C121 Cr4 72.15(19) . . ? C122 C121 Cr4 70.91(19) . . ? C120 C121 H121 126.0 . . ? C122 C121 H121 126.0 . . ? Cr4 C121 H121 122.6 . . ? C123 C122 C121 108.0 . . ? C123 C122 Cr4 71.45(18) . . ? C121 C122 Cr4 72.46(18) . . ? C123 C122 H122 126.0 . . ? C121 C122 H122 126.0 . . ? Cr4 C122 H122 121.8 . . ? C124 C123 C122 108.0 . . ? C124 C123 Cr4 72.34(19) . . ? C122 C123 Cr4 71.71(18) . . ? C124 C123 H123 126.0 . . ? C122 C123 H123 126.0 . . ? Cr4 C123 H123 121.7 . . ? C123 C124 C120 108.0 . . ? C123 C124 Cr4 70.95(19) . . ? C120 C124 Cr4 72.34(17) . . ? C123 C124 H124 126.0 . . ? C120 C124 H124 126.0 . . ? Cr4 C124 H124 122.4 . . ? C127 C125 H12J 109.5 . . ? C127 C125 H12K 109.5 . . ? H12J C125 H12K 109.5 . . ? C127 C125 H12L 109.5 . . ? H12J C125 H12L 109.5 . . ? H12K C125 H12L 109.5 . . ? C127 C126 H12G 109.5 . . ? C127 C126 H12H 109.5 . . ? H12G C126 H12H 109.5 . . ? C127 C126 H12I 109.5 . . ? H12G C126 H12I 109.5 . . ? H12H C126 H12I 109.5 . . ? C125 C127 C136 114.2(4) . . ? C125 C127 C126 109.9(4) . . ? C136 C127 C126 111.8(3) . . ? C125 C127 H127 106.9 . . ? C136 C127 H127 106.9 . . ? C126 C127 H127 106.9 . . ? C130 C128 H12D 109.5 . . ? C130 C128 H12E 109.5 . . ? H12D C128 H12E 109.5 . . ? C130 C128 H12F 109.5 . . ? H12D C128 H12F 109.5 . . ? H12E C128 H12F 109.5 . . ? C130 C129 H12A 109.5 . . ? C130 C129 H12B 109.5 . . ? H12A C129 H12B 109.5 . . ? C130 C129 H12C 109.5 . . ? H12A C129 H12C 109.5 . . ? H12B C129 H12C 109.5 . . ? C132 C130 C129 110.9(3) . . ? C132 C130 C128 111.7(3) . . ? C129 C130 C128 111.3(3) . . ? C132 C130 H130 107.6 . . ? C129 C130 H130 107.6 . . ? C128 C130 H130 107.6 . . ? C136 C131 C132 121.3(3) . . ? C136 C131 N010 119.5(3) . . ? C132 C131 N010 119.2(3) . . ? C133 C132 C131 118.0(3) . . ? C133 C132 C130 120.0(3) . . ? C131 C132 C130 122.0(3) . . ? C134 C133 C132 121.4(4) . . ? C134 C133 H133 119.3 . . ? C132 C133 H133 119.3 . . ? C133 C134 C135 119.4(3) . . ? C133 C134 H134 120.3 . . ? C135 C134 H134 120.3 . . ? C134 C135 C136 121.8(3) . . ? C134 C135 H135 119.1 . . ? C136 C135 H135 119.1 . . ? C135 C136 C131 117.9(3) . . ? C135 C136 C127 121.2(3) . . ? C131 C136 C127 120.9(3) . . ? C139 C137 H13D 109.5 . . ? C139 C137 H13E 109.5 . . ? H13D C137 H13E 109.5 . . ? C139 C137 H13F 109.5 . . ? H13D C137 H13F 109.5 . . ? H13E C137 H13F 109.5 . . ? C139 C138 H13A 109.5 . . ? C139 C138 H13B 109.5 . . ? H13A C138 H13B 109.5 . . ? C139 C138 H13C 109.5 . . ? H13A C138 H13C 109.5 . . ? H13B C138 H13C 109.5 . . ? C138 C139 C148 111.2(3) . . ? C138 C139 C137 110.3(3) . . ? C148 C139 C137 112.8(3) . . ? C138 C139 H139 107.4 . . ? C148 C139 H139 107.4 . . ? C137 C139 H139 107.4 . . ? C142 C140 H14A 109.5 . . ? C142 C140 H14B 109.5 . . ? H14A C140 H14B 109.5 . . ? C142 C140 H14C 109.5 . . ? H14A C140 H14C 109.5 . . ? H14B C140 H14C 109.5 . . ? C142 C141 H14D 109.5 . . ? C142 C141 H14E 109.5 . . ? H14D C141 H14E 109.5 . . ? C142 C141 H14F 109.5 . . ? H14D C141 H14F 109.5 . . ? H14E C141 H14F 109.5 . . ? C144 C142 C140 111.3(3) . . ? C144 C142 C141 111.4(3) . . ? C140 C142 C141 109.9(3) . . ? C144 C142 H142 108.0 . . ? C140 C142 H142 108.0 . . ? C141 C142 H142 108.0 . . ? C144 C143 C148 121.0(3) . . ? C144 C143 N09 120.1(3) . . ? C148 C143 N09 118.9(3) . . ? C145 C144 C143 117.7(3) . . ? C145 C144 C142 120.1(3) . . ? C143 C144 C142 122.2(3) . . ? C146 C145 C144 122.0(3) . . ? C146 C145 H145 119.0 . . ? C144 C145 H145 119.0 . . ? C145 C146 C147 119.4(3) . . ? C145 C146 H146 120.3 . . ? C147 C146 H146 120.3 . . ? C146 C147 C148 121.7(3) . . ? C146 C147 H147 119.1 . . ? C148 C147 H147 119.1 . . ? C147 C148 C143 118.1(3) . . ? C147 C148 C139 121.3(3) . . ? C143 C148 C139 120.4(3) . . ? C150 C149 N09 116.1(3) . . ? C150 C149 H149 121.9 . . ? N09 C149 H149 121.9 . . ? C149 C150 N010 115.2(3) . . ? C149 C150 H150 122.4 . . ? N010 C150 H150 122.4 . . ? C155 C151 C152 108.6(3) . . ? C155 C151 Cr5 71.88(19) . . ? C152 C151 Cr5 72.07(18) . . ? C155 C151 H151 125.7 . . ? C152 C151 H151 125.7 . . ? Cr5 C151 H151 122.0 . . ? C153 C152 C151 107.4(3) . . ? C153 C152 Cr5 71.17(19) . . ? C151 C152 Cr5 71.92(19) . . ? C153 C152 H152 126.3 . . ? C151 C152 H152 126.3 . . ? Cr5 C152 H152 122.3 . . ? C154 C153 C152 108.5(3) . . ? C154 C153 Cr5 72.3(2) . . ? C152 C153 Cr5 72.7(2) . . ? C154 C153 H153 125.8 . . ? C152 C153 H153 125.8 . . ? Cr5 C153 H153 121.0 . . ? C153 C154 C155 108.0(3) . . ? C153 C154 Cr5 71.7(2) . . ? C155 C154 Cr5 72.1(2) . . ? C153 C154 H154 126.0 . . ? C155 C154 H154 126.0 . . ? Cr5 C154 H154 121.9 . . ? C151 C155 C154 107.5(3) . . ? C151 C155 Cr5 72.2(2) . . ? C154 C155 Cr5 71.6(2) . . ? C151 C155 H155 126.2 . . ? C154 C155 H155 126.2 . . ? Cr5 C155 H155 121.7 . . ? C158 C156 H15G 109.5 . . ? C158 C156 H15H 109.5 . . ? H15G C156 H15H 109.5 . . ? C158 C156 H15I 109.5 . . ? H15G C156 H15I 109.5 . . ? H15H C156 H15I 109.5 . . ? C158 C157 H15A 109.5 . . ? C158 C157 H15B 109.5 . . ? H15A C157 H15B 109.5 . . ? C158 C157 H15C 109.5 . . ? H15A C157 H15C 109.5 . . ? H15B C157 H15C 109.5 . . ? C163 C158 C156 113.4(3) . . ? C163 C158 C157 110.5(3) . . ? C156 C158 C157 110.4(3) . . ? C163 C158 H158 107.4 . . ? C156 C158 H158 107.4 . . ? C157 C158 H158 107.4 . . ? C161 C159 H15D 109.5 . . ? C161 C159 H15E 109.5 . . ? H15D C159 H15E 109.5 . . ? C161 C159 H15F 109.5 . . ? H15D C159 H15F 109.5 . . ? H15E C159 H15F 109.5 . . ? C161 C160 H16G 109.5 . . ? C161 C160 H16H 109.5 . . ? H16G C160 H16H 109.5 . . ? C161 C160 H16I 109.5 . . ? H16G C160 H16I 109.5 . . ? H16H C160 H16I 109.5 . . ? C167 C161 C160 111.7(3) . . ? C167 C161 C159 111.7(3) . . ? C160 C161 C159 110.3(3) . . ? C167 C161 H161 107.6 . . ? C160 C161 H161 107.6 . . ? C159 C161 H161 107.6 . . ? C167 C162 C163 121.4(3) . . ? C167 C162 N012 119.1(3) . . ? C163 C162 N012 119.5(3) . . ? C164 C163 C162 117.5(3) . . ? C164 C163 C158 121.4(3) . . ? C162 C163 C158 121.0(3) . . ? C165 C164 C163 122.1(3) . . ? C165 C164 H164 118.9 . . ? C163 C164 H164 118.9 . . ? C164 C165 C166 119.6(3) . . ? C164 C165 H165 120.2 . . ? C166 C165 H165 120.2 . . ? C165 C166 C167 121.3(3) . . ? C165 C166 H166 119.3 . . ? C167 C166 H166 119.3 . . ? C166 C167 C162 118.1(3) . . ? C166 C167 C161 120.6(3) . . ? C162 C167 C161 121.3(3) . . ? C170 C168 H16J 109.5 . . ? C170 C168 H16K 109.5 . . ? H16J C168 H16K 109.5 . . ? C170 C168 H16L 109.5 . . ? H16J C168 H16L 109.5 . . ? H16K C168 H16L 109.5 . . ? C170 C169 H16D 109.5 . . ? C170 C169 H16E 109.5 . . ? H16D C169 H16E 109.5 . . ? C170 C169 H16F 109.5 . . ? H16D C169 H16F 109.5 . . ? H16E C169 H16F 109.5 . . ? C179 C170 C169 112.2(3) . . ? C179 C170 C168 112.6(4) . . ? C169 C170 C168 110.3(4) . . ? C179 C170 H170 107.2 . . ? C169 C170 H170 107.2 . . ? C168 C170 H170 107.2 . . ? C173 C171 H17G 109.5 . . ? C173 C171 H17H 109.5 . . ? H17G C171 H17H 109.5 . . ? C173 C171 H17I 109.5 . . ? H17G C171 H17I 109.5 . . ? H17H C171 H17I 109.5 . . ? C173 C172 H17D 109.5 . . ? C173 C172 H17E 109.5 . . ? H17D C172 H17E 109.5 . . ? C173 C172 H17F 109.5 . . ? H17D C172 H17F 109.5 . . ? H17E C172 H17F 109.5 . . ? C175 C173 C171 112.5(4) . . ? C175 C173 C172 111.8(4) . . ? C171 C173 C172 109.8(4) . . ? C175 C173 H173 107.5 . . ? C171 C173 H173 107.5 . . ? C172 C173 H173 107.5 . . ? C175 C174 C179 120.5(3) . . ? C175 C174 N011 120.0(3) . . ? C179 C174 N011 119.5(3) . . ? C176 C175 C174 118.6(4) . . ? C176 C175 C173 119.5(4) . . ? C174 C175 C173 121.9(3) . . ? C177 C176 C175 121.2(4) . . ? C177 C176 H176 119.4 . . ? C175 C176 H176 119.4 . . ? C176 C177 C178 120.6(4) . . ? C176 C177 H177 119.7 . . ? C178 C177 H177 119.7 . . ? C177 C178 C179 121.7(4) . . ? C177 C178 H178 119.1 . . ? C179 C178 H178 119.1 . . ? C178 C179 C174 117.2(4) . . ? C178 C179 C170 122.9(4) . . ? C174 C179 C170 119.8(3) . . ? N011 C180 C181 115.0(3) . . ? N011 C180 H180 122.5 . . ? C181 C180 H180 122.5 . . ? N012 C181 C180 114.1(3) . . ? N012 C181 H181 123.0 . . ? C180 C181 H181 123.0 . . ? C183 C182 C186 108.0 . . ? C183 C182 Cr6 72.8(3) . . ? C186 C182 Cr6 71.1(2) . . ? C183 C182 H182 126.0 . . ? C186 C182 H182 126.0 . . ? Cr6 C182 H182 121.8 . . ? C182 C183 C184 108.0 . . ? C182 C183 Cr6 71.2(3) . . ? C184 C183 Cr6 71.9(2) . . ? C182 C183 H183 126.0 . . ? C184 C183 H183 126.0 . . ? Cr6 C183 H183 122.6 . . ? C183 C184 C185 108.0 . . ? C183 C184 Cr6 72.2(2) . . ? C185 C184 Cr6 71.0(2) . . ? C183 C184 H184 126.0 . . ? C185 C184 H184 126.0 . . ? Cr6 C184 H184 122.4 . . ? C186 C185 C184 108.0 . . ? C186 C185 Cr6 71.4(3) . . ? C184 C185 Cr6 72.8(2) . . ? C186 C185 H185 126.0 . . ? C184 C185 H185 126.0 . . ? Cr6 C185 H185 121.5 . . ? C185 C186 C182 108.0 . . ? C185 C186 Cr6 72.2(3) . . ? C182 C186 Cr6 72.5(2) . . ? C185 C186 H186 126.0 . . ? C182 C186 H186 126.0 . . ? Cr6 C186 H186 121.1 . . ? C25 N01 C19 119.2(3) . . ? C25 N01 Cr1 114.0(2) . . ? C19 N01 Cr1 126.1(2) . . ? C26 N02 C7 116.7(3) . . ? C26 N02 Cr1 113.98(19) . . ? C7 N02 Cr1 129.0(2) . . ? C56 N03 C50 117.5(3) . . ? C56 N03 Cr2 114.6(2) . . ? C50 N03 Cr2 127.9(2) . . ? C57 N04 C38 118.2(3) . . ? C57 N04 Cr2 114.2(2) . . ? C38 N04 Cr2 127.5(2) . . ? C87 N05 C81 118.2(2) . . ? C87 N05 Cr3 114.5(2) . . ? C81 N05 Cr3 127.0(2) . . ? C88 N06 C69 118.5(2) . . ? C88 N06 Cr3 114.1(2) . . ? C69 N06 Cr3 127.25(19) . . ? C119 N07 C100 119.2(3) . . ? C119 N07 Cr4 114.1(2) . . ? C100 N07 Cr4 125.7(2) . . ? C118 N08 C112 118.1(3) . . ? C118 N08 Cr4 114.0(2) . . ? C112 N08 Cr4 127.6(2) . . ? C149 N09 C143 118.4(3) . . ? C149 N09 Cr5 113.1(2) . . ? C143 N09 Cr5 128.51(19) . . ? C150 N010 C131 117.5(2) . . ? C150 N010 Cr5 113.92(19) . . ? C131 N010 Cr5 128.6(2) . . ? C180 N011 C174 118.0(3) . . ? C180 N011 Cr6 114.9(2) . . ? C174 N011 Cr6 127.2(2) . . ? C181 N012 C162 117.8(3) . . ? C181 N012 Cr6 115.3(2) . . ? C162 N012 Cr6 126.5(2) . . ? N01 Cr1 N02 81.26(11) . . ? N01 Cr1 C29 169.75(14) . . ? N02 Cr1 C29 108.68(13) . . ? N01 Cr1 C30 139.87(15) . . ? N02 Cr1 C30 123.42(13) . . ? C29 Cr1 C30 36.06(17) . . ? N01 Cr1 C28 135.65(16) . . ? N02 Cr1 C28 124.07(14) . . ? C29 Cr1 C28 36.39(17) . . ? C30 Cr1 C28 60.11(17) . . ? N01 Cr1 C31 112.00(13) . . ? N02 Cr1 C31 157.56(14) . . ? C29 Cr1 C31 59.49(15) . . ? C30 Cr1 C31 35.58(14) . . ? C28 Cr1 C31 59.31(16) . . ? N01 Cr1 C27 109.90(13) . . ? N02 Cr1 C27 158.85(15) . . ? C29 Cr1 C27 59.88(15) . . ? C30 Cr1 C27 59.27(16) . . ? C28 Cr1 C27 35.98(15) . . ? C31 Cr1 C27 34.92(15) . . ? N03 Cr2 N04 80.83(11) . . ? N03 Cr2 C61 147.4(2) . . ? N04 Cr2 C61 118.32(18) . . ? N03 Cr2 C62 115.57(17) . . ? N04 Cr2 C62 151.3(2) . . ? C61 Cr2 C62 36.68(7) . . ? N03 Cr2 C60 166.4(2) . . ? N04 Cr2 C60 108.18(15) . . ? C61 Cr2 C60 36.66(9) . . ? C62 Cr2 C60 61.05(11) . . ? N03 Cr2 C1B 124.0(4) . . ? N04 Cr2 C1B 142.5(5) . . ? C61 Cr2 C1B 57.1(3) . . ? C62 Cr2 C1B 48.2(3) . . ? C60 Cr2 C1B 43.1(4) . . ? N03 Cr2 C2B 158.6(5) . . ? N04 Cr2 C2B 112.0(3) . . ? C61 Cr2 C2B 41.7(4) . . ? C62 Cr2 C2B 61.2(3) . . ? C60 Cr2 C2B 7.8(5) . . ? C1B Cr2 C2B 36.5(2) . . ? N03 Cr2 C58 108.07(13) . . ? N04 Cr2 C58 163.9(2) . . ? C61 Cr2 C58 60.96(9) . . ? C62 Cr2 C58 36.46(7) . . ? C60 Cr2 C58 60.80(10) . . ? C1B Cr2 C58 21.9(4) . . ? C2B Cr2 C58 55.6(4) . . ? N03 Cr2 C59 129.93(19) . . ? N04 Cr2 C59 127.8(2) . . ? C61 Cr2 C59 60.94(11) . . ? C62 Cr2 C59 60.81(9) . . ? C60 Cr2 C59 36.44(9) . . ? C1B Cr2 C59 14.7(4) . . ? C2B Cr2 C59 28.8(5) . . ? C58 Cr2 C59 36.32(7) . . ? N03 Cr2 C5B 109.3(3) . . ? N04 Cr2 C5B 167.8(3) . . ? C61 Cr2 C5B 49.5(3) . . ? C62 Cr2 C5B 17.5(3) . . ? C60 Cr2 C5B 63.2(3) . . ? C1B Cr2 C5B 36.37(18) . . ? C2B Cr2 C5B 60.6(3) . . ? C58 Cr2 C5B 19.8(3) . . ? C59 Cr2 C5B 50.8(3) . . ? N03 Cr2 C3B 158.2(4) . . ? N04 Cr2 C3B 107.7(3) . . ? C61 Cr2 C3B 12.6(3) . . ? C62 Cr2 C3B 48.9(3) . . ? C60 Cr2 C3B 29.6(4) . . ? C1B Cr2 C3B 60.6(3) . . ? C2B Cr2 C3B 36.3(2) . . ? C58 Cr2 C3B 69.1(3) . . ? C59 Cr2 C3B 60.8(4) . . ? C5B Cr2 C3B 60.4(2) . . ? N03 Cr2 C4B 124.0(3) . . ? N04 Cr2 C4B 132.4(4) . . ? C61 Cr2 C4B 23.8(3) . . ? C62 Cr2 C4B 18.9(2) . . ? C60 Cr2 C4B 57.5(3) . . ? C1B Cr2 C4B 60.5(2) . . ? C2B Cr2 C4B 60.5(2) . . ? C58 Cr2 C4B 53.9(2) . . ? C59 Cr2 C4B 70.2(3) . . ? C5B Cr2 C4B 36.16(15) . . ? C3B Cr2 C4B 36.13(16) . . ? N05 Cr3 N06 81.00(10) . . ? N05 Cr3 C93 104.71(12) . . ? N06 Cr3 C93 169.31(13) . . ? N05 Cr3 C91 159.71(12) . . ? N06 Cr3 C91 111.50(12) . . ? C93 Cr3 C91 60.53(13) . . ? N05 Cr3 C92 123.64(12) . . ? N06 Cr3 C92 132.97(13) . . ? C93 Cr3 C92 36.39(13) . . ? C91 Cr3 C92 36.24(12) . . ? N05 Cr3 C89 117.01(12) . . ? N06 Cr3 C89 148.53(12) . . ? C93 Cr3 C89 36.13(13) . . ? C91 Cr3 C89 60.43(13) . . ? C92 Cr3 C89 60.41(14) . . ? N05 Cr3 C90 151.19(12) . . ? N06 Cr3 C90 118.33(11) . . ? C93 Cr3 C90 60.27(12) . . ? C91 Cr3 C90 36.15(12) . . ? C92 Cr3 C90 60.27(13) . . ? C89 Cr3 C90 36.16(12) . . ? N07 Cr4 N08 81.23(11) . . ? N07 Cr4 C13B 113.6(3) . . ? N08 Cr4 C13B 150.0(4) . . ? N07 Cr4 C12B 106.0(2) . . ? N08 Cr4 C12B 166.7(3) . . ? C13B Cr4 C12B 37.10(17) . . ? N07 Cr4 C123 117.5(2) . . ? N08 Cr4 C123 147.6(3) . . ? C13B Cr4 C123 49.7(2) . . ? C12B Cr4 C123 19.1(2) . . ? N07 Cr4 C122 151.7(3) . . ? N08 Cr4 C122 116.4(2) . . ? C13B Cr4 C122 62.7(3) . . ? C12B Cr4 C122 52.6(2) . . ? C123 Cr4 C122 36.83(8) . . ? N07 Cr4 C9B 146.3(5) . . ? N08 Cr4 C9B 118.2(3) . . ? C13B Cr4 C9B 37.04(16) . . ? C12B Cr4 C9B 61.50(19) . . ? C123 Cr4 C9B 61.4(2) . . ? C122 Cr4 C9B 46.4(3) . . ? N07 Cr4 C124 105.87(13) . . ? N08 Cr4 C124 168.2(3) . . ? C13B Cr4 C124 18.3(2) . . ? C12B Cr4 C124 20.3(2) . . ? C123 Cr4 C124 36.71(7) . . ? C122 Cr4 C124 61.21(10) . . ? C9B Cr4 C124 51.1(3) . . ? N07 Cr4 C121 161.1(2) . . ? N08 Cr4 C121 109.75(13) . . ? C13B Cr4 C121 49.7(3) . . ? C12B Cr4 C121 66.6(2) . . ? C123 Cr4 C121 61.18(9) . . ? C122 Cr4 C121 36.63(7) . . ? C9B Cr4 C121 14.8(3) . . ? C124 Cr4 C121 60.91(9) . . ? N07 Cr4 C120 124.97(19) . . ? N08 Cr4 C120 131.8(2) . . ? C13B Cr4 C120 18.7(3) . . ? C12B Cr4 C120 53.1(2) . . ? C123 Cr4 C120 61.04(9) . . ? C122 Cr4 C120 60.99(8) . . ? C9B Cr4 C120 21.8(3) . . ? C124 Cr4 C120 36.44(7) . . ? C121 Cr4 C120 36.39(6) . . ? N07 Cr4 C11B 129.0(3) . . ? N08 Cr4 C11B 130.5(3) . . ? C13B Cr4 C11B 61.26(19) . . ? C12B Cr4 C11B 36.50(15) . . ? C123 Cr4 C11B 17.6(2) . . ? C122 Cr4 C11B 22.8(3) . . ? C9B Cr4 C11B 60.81(19) . . ? C124 Cr4 C11B 52.0(2) . . ? C121 Cr4 C11B 55.5(3) . . ? C120 Cr4 C11B 67.7(3) . . ? N07 Cr4 C10B 165.0(3) . . ? N08 Cr4 C10B 110.2(2) . . ? C13B Cr4 C10B 61.19(19) . . ? C12B Cr4 C10B 60.84(19) . . ? C123 Cr4 C10B 47.9(3) . . ? C122 Cr4 C10B 13.8(3) . . ? C9B Cr4 C10B 36.41(16) . . ? C124 Cr4 C10B 64.6(3) . . ? C121 Cr4 C10B 24.3(3) . . ? C120 Cr4 C10B 54.6(3) . . ? C11B Cr4 C10B 36.10(16) . . ? N010 Cr5 N09 81.34(11) . . ? N010 Cr5 C153 104.24(12) . . ? N09 Cr5 C153 174.32(11) . . ? N010 Cr5 C154 116.95(12) . . ? N09 Cr5 C154 142.07(14) . . ? C153 Cr5 C154 36.05(14) . . ? N010 Cr5 C155 151.51(13) . . ? N09 Cr5 C155 115.08(12) . . ? C153 Cr5 C155 60.32(14) . . ? C154 Cr5 C155 36.32(13) . . ? N010 Cr5 C151 158.65(12) . . ? N09 Cr5 C151 114.31(12) . . ? C153 Cr5 C151 60.03(12) . . ? C154 Cr5 C151 60.02(13) . . ? C155 Cr5 C151 35.90(13) . . ? N010 Cr5 C152 122.80(12) . . ? N09 Cr5 C152 139.51(12) . . ? C153 Cr5 C152 36.13(13) . . ? C154 Cr5 C152 60.17(14) . . ? C155 Cr5 C152 60.19(13) . . ? C151 Cr5 C152 36.00(12) . . ? N012 Cr6 N011 80.66(11) . . ? N012 Cr6 C15B 124.6(3) . . ? N011 Cr6 C15B 141.4(4) . . ? N012 Cr6 C16B 106.0(3) . . ? N011 Cr6 C16B 172.2(3) . . ? C15B Cr6 C16B 37.27(19) . . ? N012 Cr6 C14B 161.1(3) . . ? N011 Cr6 C14B 112.9(3) . . ? C15B Cr6 C14B 36.9(2) . . ? C16B Cr6 C14B 61.6(3) . . ? N012 Cr6 C17B 118.8(3) . . ? N011 Cr6 C17B 136.3(3) . . ? C15B Cr6 C17B 61.6(2) . . ? C16B Cr6 C17B 36.86(17) . . ? C14B Cr6 C17B 61.0(3) . . ? N012 Cr6 C186 149.4(2) . . ? N011 Cr6 C186 119.2(2) . . ? C15B Cr6 C186 54.9(4) . . ? C16B Cr6 C186 53.1(3) . . ? C14B Cr6 C186 35.1(5) . . ? C17B Cr6 C186 30.8(4) . . ? N012 Cr6 C185 116.45(17) . . ? N011 Cr6 C185 151.7(2) . . ? C15B Cr6 C185 48.1(3) . . ? C16B Cr6 C185 21.0(3) . . ? C14B Cr6 C185 57.4(4) . . ? C17B Cr6 C185 16.1(2) . . ? C186 Cr6 C185 36.43(9) . . ? N012 Cr6 C182 163.3(2) . . ? N011 Cr6 C182 109.40(18) . . ? C15B Cr6 C182 40.0(4) . . ? C16B Cr6 C182 65.2(4) . . ? C14B Cr6 C182 3.5(5) . . ? C17B Cr6 C182 63.4(4) . . ? C186 Cr6 C182 36.36(13) . . ? C185 Cr6 C182 60.49(14) . . ? N012 Cr6 C18B 152.7(3) . . ? N011 Cr6 C18B 111.0(3) . . ? C15B Cr6 C18B 61.2(3) . . ? C16B Cr6 C18B 61.2(3) . . ? C14B Cr6 C18B 36.4(3) . . ? C17B Cr6 C18B 36.3(2) . . ? C186 Cr6 C18B 8.2(4) . . ? C185 Cr6 C18B 44.0(4) . . ? C182 Cr6 C18B 36.8(5) . . ? N012 Cr6 C184 107.00(16) . . ? N011 Cr6 C184 164.4(2) . . ? C15B Cr6 C184 23.8(3) . . ? C16B Cr6 C184 17.4(2) . . ? C14B Cr6 C184 56.7(4) . . ? C17B Cr6 C184 52.2(2) . . ? C186 Cr6 C184 60.40(10) . . ? C185 Cr6 C184 36.14(7) . . ? C182 Cr6 C184 60.14(12) . . ? C18B Cr6 C184 68.3(4) . . ? N012 Cr6 C183 127.3(2) . . ? N011 Cr6 C183 128.84(18) . . ? C15B Cr6 C183 13.0(3) . . ? C16B Cr6 C183 50.2(3) . . ? C14B Cr6 C183 33.9(5) . . ? C17B Cr6 C183 72.6(3) . . ? C186 Cr6 C183 60.33(15) . . ? C185 Cr6 C183 60.19(10) . . ? C182 Cr6 C183 36.04(10) . . ? C18B Cr6 C183 65.2(4) . . ? C184 Cr6 C183 35.91(8) . . ? C5B C1B C2B 108.0 . . ? C5B C1B Cr2 72.4(5) . . ? C2B C1B Cr2 71.8(5) . . ? C5B C1B H1B1 126.0 . . ? C2B C1B H1B1 126.0 . . ? Cr2 C1B H1B1 121.5 . . ? C3B C2B C1B 108.0 . . ? C3B C2B Cr2 72.5(5) . . ? C1B C2B Cr2 71.7(5) . . ? C3B C2B H2B1 126.0 . . ? C1B C2B H2B1 126.0 . . ? Cr2 C2B H2B1 121.6 . . ? C4B C3B C2B 108.0 . . ? C4B C3B Cr2 72.3(5) . . ? C2B C3B Cr2 71.2(5) . . ? C4B C3B H3B 126.0 . . ? C2B C3B H3B 126.0 . . ? Cr2 C3B H3B 122.2 . . ? C3B C4B C5B 108.0 . . ? C3B C4B Cr2 71.6(6) . . ? C5B C4B Cr2 71.5(5) . . ? C3B C4B H4B1 126.0 . . ? C5B C4B H4B1 126.0 . . ? Cr2 C4B H4B1 122.6 . . ? C1B C5B C4B 108.0 . . ? C1B C5B Cr2 71.2(6) . . ? C4B C5B Cr2 72.4(5) . . ? C1B C5B H5B1 126.0 . . ? C4B C5B H5B1 126.0 . . ? Cr2 C5B H5B1 122.1 . . ? C10B C9B C13B 108.0 . . ? C10B C9B Cr4 73.4(4) . . ? C13B C9B Cr4 70.3(5) . . ? C10B C9B H9B 126.0 . . ? C13B C9B H9B 126.0 . . ? Cr4 C9B H9B 122.0 . . ? C9B C10B C11B 108.0 . . ? C9B C10B Cr4 70.2(4) . . ? C11B C10B Cr4 71.8(4) . . ? C9B C10B H10J 126.0 . . ? C11B C10B H10J 126.0 . . ? Cr4 C10B H10J 123.7 . . ? C12B C11B C10B 108.0 . . ? C12B C11B Cr4 70.0(5) . . ? C10B C11B Cr4 72.1(4) . . ? C12B C11B H11D 126.0 . . ? C10B C11B H11D 126.0 . . ? Cr4 C11B H11D 123.5 . . ? C13B C12B C11B 108.0 . . ? C13B C12B Cr4 70.5(4) . . ? C11B C12B Cr4 73.5(5) . . ? C13B C12B H12M 126.0 . . ? C11B C12B H12M 126.0 . . ? Cr4 C12B H12M 121.7 . . ? C12B C13B C9B 108.0 . . ? C12B C13B Cr4 72.4(4) . . ? C9B C13B Cr4 72.7(5) . . ? C12B C13B H13J 126.0 . . ? C9B C13B H13J 126.0 . . ? Cr4 C13B H13J 120.7 . . ? C15B C14B C18B 108.0 . . ? C15B C14B Cr6 70.0(6) . . ? C18B C14B Cr6 72.9(5) . . ? C15B C14B H14J 126.0 . . ? C18B C14B H14J 126.0 . . ? Cr6 C14B H14J 122.8 . . ? C16B C15B C14B 108.0 . . ? C16B C15B Cr6 71.5(5) . . ? C14B C15B Cr6 73.1(7) . . ? C16B C15B H15J 126.0 . . ? C14B C15B H15J 126.0 . . ? Cr6 C15B H15J 121.2 . . ? C17B C16B C15B 108.0 . . ? C17B C16B Cr6 73.2(6) . . ? C15B C16B Cr6 71.2(5) . . ? C17B C16B H16M 126.0 . . ? C15B C16B H16M 126.0 . . ? Cr6 C16B H16M 121.3 . . ? C16B C17B C18B 108.0 . . ? C16B C17B Cr6 69.9(6) . . ? C18B C17B Cr6 72.7(6) . . ? C16B C17B H17J 126.0 . . ? C18B C17B H17J 126.0 . . ? Cr6 C17B H17J 123.0 . . ? C17B C18B C14B 108.0 . . ? C17B C18B Cr6 71.0(5) . . ? C14B C18B Cr6 70.7(5) . . ? C17B C18B H18B 126.0 . . ? C14B C18B H18B 126.0 . . ? Cr6 C18B H18B 123.9 . . ? C113 C8B C7B 115.4(14) . . ? C113 C8B C6B 105.1(13) . . ? C7B C8B C6B 113.3(16) . . ? C113 C8B H8B 107.6 . . ? C7B C8B H8B 107.6 . . ? C6B C8B H8B 107.6 . . ? C8B C7B H7B1 109.5 . . ? C8B C7B H7B2 109.5 . . ? H7B1 C7B H7B2 109.5 . . ? C8B C7B H7B3 109.5 . . ? H7B1 C7B H7B3 109.5 . . ? H7B2 C7B H7B3 109.5 . . ? C8B C6B H6B1 109.5 . . ? C8B C6B H6B2 109.5 . . ? H6B1 C6B H6B2 109.5 . . ? C8B C6B H6B3 109.5 . . ? H6B1 C6B H6B3 109.5 . . ? H6B2 C6B H6B3 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C12 C7 C8 C9 2.3(5) . . . . ? N02 C7 C8 C9 -176.6(3) . . . . ? C12 C7 C8 C6 -176.3(3) . . . . ? N02 C7 C8 C6 4.7(5) . . . . ? C4 C6 C8 C9 65.1(4) . . . . ? C5 C6 C8 C9 -59.3(4) . . . . ? C4 C6 C8 C7 -116.3(3) . . . . ? C5 C6 C8 C7 119.3(3) . . . . ? C7 C8 C9 C10 0.6(5) . . . . ? C6 C8 C9 C10 179.3(3) . . . . ? C8 C9 C10 C11 -2.8(5) . . . . ? C9 C10 C11 C12 2.1(5) . . . . ? C10 C11 C12 C7 0.8(5) . . . . ? C10 C11 C12 C3 -178.3(3) . . . . ? C8 C7 C12 C11 -3.0(5) . . . . ? N02 C7 C12 C11 176.0(3) . . . . ? C8 C7 C12 C3 176.1(3) . . . . ? N02 C7 C12 C3 -4.9(4) . . . . ? C1 C3 C12 C11 -68.9(4) . . . . ? C2 C3 C12 C11 54.6(4) . . . . ? C1 C3 C12 C7 112.0(4) . . . . ? C2 C3 C12 C7 -124.5(3) . . . . ? C24 C19 C20 C21 -0.2(5) . . . . ? N01 C19 C20 C21 -178.0(3) . . . . ? C24 C19 C20 C18 -176.7(3) . . . . ? N01 C19 C20 C18 5.6(5) . . . . ? C17 C18 C20 C19 83.3(4) . . . . ? C16 C18 C20 C19 -151.4(3) . . . . ? C17 C18 C20 C21 -93.0(4) . . . . ? C16 C18 C20 C21 32.3(5) . . . . ? C19 C20 C21 C22 -0.4(5) . . . . ? C18 C20 C21 C22 176.0(3) . . . . ? C20 C21 C22 C23 0.2(5) . . . . ? C21 C22 C23 C24 0.6(5) . . . . ? C22 C23 C24 C19 -1.2(5) . . . . ? C22 C23 C24 C15 177.1(3) . . . . ? C20 C19 C24 C23 1.0(5) . . . . ? N01 C19 C24 C23 178.8(3) . . . . ? C20 C19 C24 C15 -177.3(3) . . . . ? N01 C19 C24 C15 0.5(5) . . . . ? C14 C15 C24 C23 70.4(4) . . . . ? C13 C15 C24 C23 -55.2(4) . . . . ? C14 C15 C24 C19 -111.3(4) . . . . ? C13 C15 C24 C19 123.1(4) . . . . ? N01 C25 C26 N02 1.0(5) . . . . ? C31 C27 C28 C29 -0.7(5) . . . . ? Cr1 C27 C28 C29 62.9(3) . . . . ? C31 C27 C28 Cr1 -63.6(3) . . . . ? C27 C28 C29 C30 1.0(5) . . . . ? Cr1 C28 C29 C30 64.7(3) . . . . ? C27 C28 C29 Cr1 -63.8(3) . . . . ? C28 C29 C30 C31 -0.9(5) . . . . ? Cr1 C29 C30 C31 63.8(3) . . . . ? C28 C29 C30 Cr1 -64.7(3) . . . . ? C28 C27 C31 C30 0.2(5) . . . . ? Cr1 C27 C31 C30 -63.1(3) . . . . ? C28 C27 C31 Cr1 63.2(3) . . . . ? C29 C30 C31 C27 0.4(5) . . . . ? Cr1 C30 C31 C27 63.4(3) . . . . ? C29 C30 C31 Cr1 -63.0(3) . . . . ? C43 C38 C39 C40 1.5(5) . . . . ? N04 C38 C39 C40 -179.1(3) . . . . ? C43 C38 C39 C37 -179.2(3) . . . . ? N04 C38 C39 C37 0.3(4) . . . . ? C36 C37 C39 C40 -44.1(5) . . . . ? C35 C37 C39 C40 81.1(4) . . . . ? C36 C37 C39 C38 136.6(4) . . . . ? C35 C37 C39 C38 -98.2(4) . . . . ? C38 C39 C40 C41 -1.1(5) . . . . ? C37 C39 C40 C41 179.5(3) . . . . ? C39 C40 C41 C42 0.4(5) . . . . ? C40 C41 C42 C43 -0.1(5) . . . . ? C41 C42 C43 C38 0.4(5) . . . . ? C41 C42 C43 C34 -179.8(3) . . . . ? C39 C38 C43 C42 -1.1(4) . . . . ? N04 C38 C43 C42 179.5(3) . . . . ? C39 C38 C43 C34 179.1(3) . . . . ? N04 C38 C43 C34 -0.3(4) . . . . ? C33 C34 C43 C42 48.6(4) . . . . ? C32 C34 C43 C42 -74.6(4) . . . . ? C33 C34 C43 C38 -131.7(3) . . . . ? C32 C34 C43 C38 105.1(4) . . . . ? C55 C50 C51 C52 -0.9(5) . . . . ? N03 C50 C51 C52 178.9(3) . . . . ? C55 C50 C51 C49 179.5(3) . . . . ? N03 C50 C51 C49 -0.6(5) . . . . ? C47 C49 C51 C50 -133.3(4) . . . . ? C48 C49 C51 C50 101.6(4) . . . . ? C47 C49 C51 C52 47.2(5) . . . . ? C48 C49 C51 C52 -77.9(5) . . . . ? C50 C51 C52 C53 0.4(5) . . . . ? C49 C51 C52 C53 179.9(3) . . . . ? C51 C52 C53 C54 -0.3(5) . . . . ? C52 C53 C54 C55 0.8(5) . . . . ? C51 C50 C55 C54 1.4(5) . . . . ? N03 C50 C55 C54 -178.5(3) . . . . ? C51 C50 C55 C46 179.5(3) . . . . ? N03 C50 C55 C46 -0.3(5) . . . . ? C53 C54 C55 C50 -1.3(5) . . . . ? C53 C54 C55 C46 -179.4(3) . . . . ? C45 C46 C55 C50 -111.7(4) . . . . ? C44 C46 C55 C50 123.0(3) . . . . ? C45 C46 C55 C54 66.5(4) . . . . ? C44 C46 C55 C54 -58.9(4) . . . . ? N03 C56 C57 N04 -0.2(5) . . . . ? C62 C58 C59 C60 0.0 . . . . ? Cr2 C58 C59 C60 62.4(2) . . . . ? C62 C58 C59 Cr2 -62.4(2) . . . . ? C58 C59 C60 C61 0.0 . . . . ? Cr2 C59 C60 C61 62.76(18) . . . . ? C58 C59 C60 Cr2 -62.76(18) . . . . ? C59 C60 C61 C62 0.0 . . . . ? Cr2 C60 C61 C62 63.5(2) . . . . ? C59 C60 C61 Cr2 -63.5(2) . . . . ? C60 C61 C62 C58 0.0 . . . . ? Cr2 C61 C62 C58 63.53(19) . . . . ? C60 C61 C62 Cr2 -63.53(19) . . . . ? C59 C58 C62 C61 0.0 . . . . ? Cr2 C58 C62 C61 -62.8(2) . . . . ? C59 C58 C62 Cr2 62.8(2) . . . . ? C74 C69 C70 C71 -0.7(4) . . . . ? N06 C69 C70 C71 177.4(3) . . . . ? C74 C69 C70 C68 177.6(3) . . . . ? N06 C69 C70 C68 -4.2(4) . . . . ? C66 C68 C70 C71 -30.8(5) . . . . ? C67 C68 C70 C71 91.7(4) . . . . ? C66 C68 C70 C69 150.9(3) . . . . ? C67 C68 C70 C69 -86.6(4) . . . . ? C69 C70 C71 C72 1.1(5) . . . . ? C68 C70 C71 C72 -177.2(3) . . . . ? C70 C71 C72 C73 -0.5(5) . . . . ? C71 C72 C73 C74 -0.5(5) . . . . ? C72 C73 C74 C69 0.8(5) . . . . ? C72 C73 C74 C65 -178.3(3) . . . . ? C70 C69 C74 C73 -0.2(4) . . . . ? N06 C69 C74 C73 -178.3(3) . . . . ? C70 C69 C74 C65 178.9(3) . . . . ? N06 C69 C74 C65 0.8(4) . . . . ? C64 C65 C74 C73 -64.3(4) . . . . ? C63 C65 C74 C73 59.2(4) . . . . ? C64 C65 C74 C69 116.7(3) . . . . ? C63 C65 C74 C69 -119.8(3) . . . . ? C86 C81 C82 C83 -3.1(5) . . . . ? N05 C81 C82 C83 178.9(3) . . . . ? C86 C81 C82 C80 175.4(3) . . . . ? N05 C81 C82 C80 -2.6(5) . . . . ? C78 C80 C82 C81 -116.0(4) . . . . ? C79 C80 C82 C81 119.4(4) . . . . ? C78 C80 C82 C83 62.4(4) . . . . ? C79 C80 C82 C83 -62.1(4) . . . . ? C81 C82 C83 C84 0.0(5) . . . . ? C80 C82 C83 C84 -178.5(3) . . . . ? C82 C83 C84 C85 1.3(5) . . . . ? C83 C84 C85 C86 0.3(5) . . . . ? C84 C85 C86 C81 -3.3(5) . . . . ? C84 C85 C86 C77 178.1(3) . . . . ? C82 C81 C86 C85 4.7(5) . . . . ? N05 C81 C86 C85 -177.3(3) . . . . ? C82 C81 C86 C77 -176.6(3) . . . . ? N05 C81 C86 C77 1.4(4) . . . . ? C75 C77 C86 C85 -39.1(4) . . . . ? C76 C77 C86 C85 85.8(4) . . . . ? C75 C77 C86 C81 142.3(3) . . . . ? C76 C77 C86 C81 -92.8(4) . . . . ? N05 C87 C88 N06 -0.3(4) . . . . ? C93 C89 C90 C91 -0.2(4) . . . . ? Cr3 C89 C90 C91 62.6(2) . . . . ? C93 C89 C90 Cr3 -62.8(2) . . . . ? C89 C90 C91 C92 0.9(4) . . . . ? Cr3 C90 C91 C92 63.7(2) . . . . ? C89 C90 C91 Cr3 -62.8(2) . . . . ? C90 C91 C92 C93 -1.3(4) . . . . ? Cr3 C91 C92 C93 62.7(2) . . . . ? C90 C91 C92 Cr3 -63.9(2) . . . . ? C90 C89 C93 C92 -0.5(4) . . . . ? Cr3 C89 C93 C92 -63.9(2) . . . . ? C90 C89 C93 Cr3 63.3(2) . . . . ? C91 C92 C93 C89 1.1(4) . . . . ? Cr3 C92 C93 C89 64.0(2) . . . . ? C91 C92 C93 Cr3 -62.9(2) . . . . ? C105 C100 C101 C102 1.3(5) . . . . ? N07 C100 C101 C102 178.7(3) . . . . ? C105 C100 C101 C99 178.3(3) . . . . ? N07 C100 C101 C99 -4.3(5) . . . . ? C98 C99 C101 C102 86.3(4) . . . . ? C97 C99 C101 C102 -39.0(5) . . . . ? C98 C99 C101 C100 -90.6(4) . . . . ? C97 C99 C101 C100 144.1(4) . . . . ? C100 C101 C102 C103 0.6(5) . . . . ? C99 C101 C102 C103 -176.3(3) . . . . ? C101 C102 C103 C104 -0.8(5) . . . . ? C102 C103 C104 C105 -0.9(5) . . . . ? C101 C100 C105 C104 -3.0(5) . . . . ? N07 C100 C105 C104 179.6(3) . . . . ? C101 C100 C105 C96 176.0(3) . . . . ? N07 C100 C105 C96 -1.4(5) . . . . ? C103 C104 C105 C100 2.8(5) . . . . ? C103 C104 C105 C96 -176.2(3) . . . . ? C94 C96 C105 C100 -125.3(3) . . . . ? C95 C96 C105 C100 108.4(4) . . . . ? C94 C96 C105 C104 53.8(4) . . . . ? C95 C96 C105 C104 -72.6(4) . . . . ? C117 C112 C113 C114 -3.4(5) . . . . ? N08 C112 C113 C114 177.9(3) . . . . ? C117 C112 C113 C8B 163.7(8) . . . . ? N08 C112 C113 C8B -15.0(9) . . . . ? C117 C112 C113 C111 -176.5(5) . . . . ? N08 C112 C113 C111 4.9(6) . . . . ? C110 C111 C113 C114 41.3(8) . . . . ? C109 C111 C113 C114 -85.0(6) . . . . ? C110 C111 C113 C112 -145.9(5) . . . . ? C109 C111 C113 C112 87.9(7) . . . . ? C110 C111 C113 C8B -51(3) . . . . ? C109 C111 C113 C8B -177(4) . . . . ? C112 C113 C114 C115 1.4(5) . . . . ? C8B C113 C114 C115 -165.8(8) . . . . ? C111 C113 C114 C115 174.4(5) . . . . ? C113 C114 C115 C116 0.6(5) . . . . ? C114 C115 C116 C117 -0.7(5) . . . . ? C115 C116 C117 C112 -1.2(5) . . . . ? C115 C116 C117 C108 179.5(3) . . . . ? C113 C112 C117 C116 3.3(5) . . . . ? N08 C112 C117 C116 -178.0(3) . . . . ? C113 C112 C117 C108 -177.3(3) . . . . ? N08 C112 C117 C108 1.3(5) . . . . ? C106 C108 C117 C116 72.4(4) . . . . ? C107 C108 C117 C116 -52.0(4) . . . . ? C106 C108 C117 C112 -106.9(4) . . . . ? C107 C108 C117 C112 128.6(4) . . . . ? N08 C118 C119 N07 -0.2(5) . . . . ? C124 C120 C121 C122 0.0 . . . . ? Cr4 C120 C121 C122 -62.23(18) . . . . ? C124 C120 C121 Cr4 62.23(18) . . . . ? C120 C121 C122 C123 0.0 . . . . ? Cr4 C121 C122 C123 -63.03(18) . . . . ? C120 C121 C122 Cr4 63.03(19) . . . . ? C121 C122 C123 C124 0.0 . . . . ? Cr4 C122 C123 C124 -63.68(18) . . . . ? C121 C122 C123 Cr4 63.68(18) . . . . ? C122 C123 C124 C120 0.0 . . . . ? Cr4 C123 C124 C120 -63.28(17) . . . . ? C122 C123 C124 Cr4 63.28(17) . . . . ? C121 C120 C124 C123 0.0 . . . . ? Cr4 C120 C124 C123 62.38(19) . . . . ? C121 C120 C124 Cr4 -62.38(19) . . . . ? C136 C131 C132 C133 4.5(5) . . . . ? N010 C131 C132 C133 -177.6(3) . . . . ? C136 C131 C132 C130 -176.4(3) . . . . ? N010 C131 C132 C130 1.5(5) . . . . ? C129 C130 C132 C133 69.3(4) . . . . ? C128 C130 C132 C133 -55.6(4) . . . . ? C129 C130 C132 C131 -109.8(3) . . . . ? C128 C130 C132 C131 125.3(3) . . . . ? C131 C132 C133 C134 -1.0(5) . . . . ? C130 C132 C133 C134 179.8(3) . . . . ? C132 C133 C134 C135 -1.7(5) . . . . ? C133 C134 C135 C136 1.1(5) . . . . ? C134 C135 C136 C131 2.3(5) . . . . ? C134 C135 C136 C127 -179.2(3) . . . . ? C132 C131 C136 C135 -5.1(5) . . . . ? N010 C131 C136 C135 177.0(3) . . . . ? C132 C131 C136 C127 176.4(3) . . . . ? N010 C131 C136 C127 -1.6(5) . . . . ? C125 C127 C136 C135 31.3(5) . . . . ? C126 C127 C136 C135 -94.2(4) . . . . ? C125 C127 C136 C131 -150.2(3) . . . . ? C126 C127 C136 C131 84.3(4) . . . . ? C148 C143 C144 C145 -1.0(5) . . . . ? N09 C143 C144 C145 178.7(3) . . . . ? C148 C143 C144 C142 179.0(3) . . . . ? N09 C143 C144 C142 -1.3(4) . . . . ? C140 C142 C144 C145 56.1(4) . . . . ? C141 C142 C144 C145 -66.9(4) . . . . ? C140 C142 C144 C143 -123.9(3) . . . . ? C141 C142 C144 C143 113.0(3) . . . . ? C143 C144 C145 C146 0.5(5) . . . . ? C142 C144 C145 C146 -179.5(3) . . . . ? C144 C145 C146 C147 0.5(5) . . . . ? C145 C146 C147 C148 -1.0(5) . . . . ? C146 C147 C148 C143 0.4(5) . . . . ? C146 C147 C148 C139 -176.0(3) . . . . ? C144 C143 C148 C147 0.6(5) . . . . ? N09 C143 C148 C147 -179.2(3) . . . . ? C144 C143 C148 C139 177.1(3) . . . . ? N09 C143 C148 C139 -2.7(4) . . . . ? C138 C139 C148 C147 92.6(4) . . . . ? C137 C139 C148 C147 -31.8(4) . . . . ? C138 C139 C148 C143 -83.7(4) . . . . ? C137 C139 C148 C143 151.8(3) . . . . ? N09 C149 C150 N010 -0.2(4) . . . . ? C155 C151 C152 C153 -0.3(4) . . . . ? Cr5 C151 C152 C153 62.7(2) . . . . ? C155 C151 C152 Cr5 -63.0(2) . . . . ? C151 C152 C153 C154 0.6(4) . . . . ? Cr5 C152 C153 C154 63.9(2) . . . . ? C151 C152 C153 Cr5 -63.2(2) . . . . ? C152 C153 C154 C155 -0.7(4) . . . . ? Cr5 C153 C154 C155 63.4(2) . . . . ? C152 C153 C154 Cr5 -64.1(2) . . . . ? C152 C151 C155 C154 -0.2(4) . . . . ? Cr5 C151 C155 C154 -63.3(2) . . . . ? C152 C151 C155 Cr5 63.1(2) . . . . ? C153 C154 C155 C151 0.6(4) . . . . ? Cr5 C154 C155 C151 63.7(2) . . . . ? C153 C154 C155 Cr5 -63.1(2) . . . . ? C167 C162 C163 C164 1.6(5) . . . . ? N012 C162 C163 C164 179.9(3) . . . . ? C167 C162 C163 C158 178.6(3) . . . . ? N012 C162 C163 C158 -3.0(5) . . . . ? C156 C158 C163 C164 -47.2(5) . . . . ? C157 C158 C163 C164 77.5(4) . . . . ? C156 C158 C163 C162 135.9(3) . . . . ? C157 C158 C163 C162 -99.5(4) . . . . ? C162 C163 C164 C165 -0.7(5) . . . . ? C158 C163 C164 C165 -177.7(3) . . . . ? C163 C164 C165 C166 -0.4(5) . . . . ? C164 C165 C166 C167 0.7(5) . . . . ? C165 C166 C167 C162 0.1(5) . . . . ? C165 C166 C167 C161 -178.8(3) . . . . ? C163 C162 C167 C166 -1.3(5) . . . . ? N012 C162 C167 C166 -179.6(3) . . . . ? C163 C162 C167 C161 177.6(3) . . . . ? N012 C162 C167 C161 -0.7(5) . . . . ? C160 C161 C167 C166 -59.4(4) . . . . ? C159 C161 C167 C166 64.7(5) . . . . ? C160 C161 C167 C162 121.7(4) . . . . ? C159 C161 C167 C162 -114.2(4) . . . . ? C179 C174 C175 C176 -1.1(6) . . . . ? N011 C174 C175 C176 179.5(4) . . . . ? C179 C174 C175 C173 -179.1(4) . . . . ? N011 C174 C175 C173 1.6(6) . . . . ? C171 C173 C175 C176 52.1(6) . . . . ? C172 C173 C175 C176 -72.0(5) . . . . ? C171 C173 C175 C174 -130.0(4) . . . . ? C172 C173 C175 C174 105.9(5) . . . . ? C174 C175 C176 C177 2.4(7) . . . . ? C173 C175 C176 C177 -179.7(4) . . . . ? C175 C176 C177 C178 -2.0(8) . . . . ? C176 C177 C178 C179 0.2(7) . . . . ? C177 C178 C179 C174 0.9(6) . . . . ? C177 C178 C179 C170 -176.6(4) . . . . ? C175 C174 C179 C178 -0.5(5) . . . . ? N011 C174 C179 C178 178.9(3) . . . . ? C175 C174 C179 C170 177.2(4) . . . . ? N011 C174 C179 C170 -3.5(5) . . . . ? C169 C170 C179 C178 87.4(5) . . . . ? C168 C170 C179 C178 -37.7(6) . . . . ? C169 C170 C179 C174 -90.0(5) . . . . ? C168 C170 C179 C174 144.9(4) . . . . ? N011 C180 C181 N012 -0.8(4) . . . . ? C186 C182 C183 C184 0.0 . . . . ? Cr6 C182 C183 C184 62.8(2) . . . . ? C186 C182 C183 Cr6 -62.8(2) . . . . ? C182 C183 C184 C185 0.0 . . . . ? Cr6 C183 C184 C185 62.4(3) . . . . ? C182 C183 C184 Cr6 -62.4(3) . . . . ? C183 C184 C185 C186 0.0 . . . . ? Cr6 C184 C185 C186 63.2(3) . . . . ? C183 C184 C185 Cr6 -63.2(3) . . . . ? C184 C185 C186 C182 0.0 . . . . ? Cr6 C185 C186 C182 64.1(2) . . . . ? C184 C185 C186 Cr6 -64.1(2) . . . . ? C183 C182 C186 C185 0.0 . . . . ? Cr6 C182 C186 C185 -63.9(3) . . . . ? C183 C182 C186 Cr6 63.9(3) . . . . ? C26 C25 N01 C19 -169.2(3) . . . . ? C26 C25 N01 Cr1 1.6(4) . . . . ? C20 C19 N01 C25 -104.9(4) . . . . ? C24 C19 N01 C25 77.3(4) . . . . ? C20 C19 N01 Cr1 85.6(3) . . . . ? C24 C19 N01 Cr1 -92.3(3) . . . . ? C25 C26 N02 C7 170.5(3) . . . . ? C25 C26 N02 Cr1 -3.0(4) . . . . ? C8 C7 N02 C26 98.0(4) . . . . ? C12 C7 N02 C26 -81.0(4) . . . . ? C8 C7 N02 Cr1 -89.6(3) . . . . ? C12 C7 N02 Cr1 91.4(3) . . . . ? C57 C56 N03 C50 -178.4(3) . . . . ? C57 C56 N03 Cr2 -0.9(4) . . . . ? C55 C50 N03 C56 82.7(4) . . . . ? C51 C50 N03 C56 -97.1(4) . . . . ? C55 C50 N03 Cr2 -94.4(3) . . . . ? C51 C50 N03 Cr2 85.7(3) . . . . ? C56 C57 N04 C38 -176.5(3) . . . . ? C56 C57 N04 Cr2 1.2(4) . . . . ? C43 C38 N04 C57 -93.8(4) . . . . ? C39 C38 N04 C57 86.8(4) . . . . ? C43 C38 N04 Cr2 88.8(3) . . . . ? C39 C38 N04 Cr2 -90.6(3) . . . . ? C88 C87 N05 C81 171.5(3) . . . . ? C88 C87 N05 Cr3 -2.4(4) . . . . ? C82 C81 N05 C87 -83.4(4) . . . . ? C86 C81 N05 C87 98.6(3) . . . . ? C82 C81 N05 Cr3 89.6(3) . . . . ? C86 C81 N05 Cr3 -88.4(3) . . . . ? C87 C88 N06 C69 -172.8(3) . . . . ? C87 C88 N06 Cr3 2.9(4) . . . . ? C74 C69 N06 C88 -84.2(3) . . . . ? C70 C69 N06 C88 97.7(3) . . . . ? C74 C69 N06 Cr3 100.7(3) . . . . ? C70 C69 N06 Cr3 -77.4(3) . . . . ? C118 C119 N07 C100 166.5(3) . . . . ? C118 C119 N07 Cr4 -2.5(4) . . . . ? C105 C100 N07 C119 -77.6(4) . . . . ? C101 C100 N07 C119 104.9(4) . . . . ? C105 C100 N07 Cr4 90.0(3) . . . . ? C101 C100 N07 Cr4 -87.4(3) . . . . ? C119 C118 N08 C112 -171.1(3) . . . . ? C119 C118 N08 Cr4 2.9(4) . . . . ? C117 C112 N08 C118 85.9(4) . . . . ? C113 C112 N08 C118 -95.4(4) . . . . ? C117 C112 N08 Cr4 -87.1(4) . . . . ? C113 C112 N08 Cr4 91.6(4) . . . . ? C150 C149 N09 C143 -177.6(3) . . . . ? C150 C149 N09 Cr5 4.4(4) . . . . ? C144 C143 N09 C149 -70.5(4) . . . . ? C148 C143 N09 C149 109.2(3) . . . . ? C144 C143 N09 Cr5 107.1(3) . . . . ? C148 C143 N09 Cr5 -73.2(4) . . . . ? C149 C150 N010 C131 174.6(3) . . . . ? C149 C150 N010 Cr5 -4.1(4) . . . . ? C136 C131 N010 C150 -93.8(4) . . . . ? C132 C131 N010 C150 88.2(4) . . . . ? C136 C131 N010 Cr5 84.7(4) . . . . ? C132 C131 N010 Cr5 -93.3(3) . . . . ? C181 C180 N011 C174 -177.6(3) . . . . ? C181 C180 N011 Cr6 3.4(4) . . . . ? C175 C174 N011 C180 -78.1(4) . . . . ? C179 C174 N011 C180 102.6(4) . . . . ? C175 C174 N011 Cr6 100.7(4) . . . . ? C179 C174 N011 Cr6 -78.6(4) . . . . ? C180 C181 N012 C162 170.5(3) . . . . ? C180 C181 N012 Cr6 -2.1(4) . . . . ? C167 C162 N012 C181 -79.4(4) . . . . ? C163 C162 N012 C181 102.2(4) . . . . ? C167 C162 N012 Cr6 92.2(3) . . . . ? C163 C162 N012 Cr6 -86.1(3) . . . . ? C25 N01 Cr1 N02 -2.5(2) . . . . ? C19 N01 Cr1 N02 167.5(3) . . . . ? C25 N01 Cr1 C29 -168.7(10) . . . . ? C19 N01 Cr1 C29 1.3(11) . . . . ? C25 N01 Cr1 C30 130.5(3) . . . . ? C19 N01 Cr1 C30 -59.4(3) . . . . ? C25 N01 Cr1 C28 -133.3(3) . . . . ? C19 N01 Cr1 C28 36.7(4) . . . . ? C25 N01 Cr1 C31 158.7(2) . . . . ? C19 N01 Cr1 C31 -31.3(3) . . . . ? C25 N01 Cr1 C27 -163.9(2) . . . . ? C19 N01 Cr1 C27 6.1(3) . . . . ? C26 N02 Cr1 N01 3.0(2) . . . . ? C7 N02 Cr1 N01 -169.6(3) . . . . ? C26 N02 Cr1 C29 -179.6(3) . . . . ? C7 N02 Cr1 C29 7.9(3) . . . . ? C26 N02 Cr1 C30 -142.6(3) . . . . ? C7 N02 Cr1 C30 44.8(3) . . . . ? C26 N02 Cr1 C28 143.3(3) . . . . ? C7 N02 Cr1 C28 -29.3(3) . . . . ? C26 N02 Cr1 C31 -125.4(4) . . . . ? C7 N02 Cr1 C31 62.1(5) . . . . ? C26 N02 Cr1 C27 126.9(4) . . . . ? C7 N02 Cr1 C27 -45.7(5) . . . . ? C30 C29 Cr1 N01 -72.8(11) . . . . ? C28 C29 Cr1 N01 43.1(11) . . . . ? C30 C29 Cr1 N02 121.6(2) . . . . ? C28 C29 Cr1 N02 -122.5(3) . . . . ? C28 C29 Cr1 C30 115.9(4) . . . . ? C30 C29 Cr1 C28 -115.9(4) . . . . ? C30 C29 Cr1 C31 -37.4(2) . . . . ? C28 C29 Cr1 C31 78.5(3) . . . . ? C30 C29 Cr1 C27 -78.1(3) . . . . ? C28 C29 Cr1 C27 37.8(3) . . . . ? C31 C30 Cr1 N01 48.8(4) . . . . ? C29 C30 Cr1 N01 164.7(2) . . . . ? C31 C30 Cr1 N02 168.8(2) . . . . ? C29 C30 Cr1 N02 -75.3(3) . . . . ? C31 C30 Cr1 C29 -116.0(4) . . . . ? C31 C30 Cr1 C28 -78.0(3) . . . . ? C29 C30 Cr1 C28 38.0(3) . . . . ? C29 C30 Cr1 C31 116.0(4) . . . . ? C31 C30 Cr1 C27 -36.0(3) . . . . ? C29 C30 Cr1 C27 79.9(3) . . . . ? C27 C28 Cr1 N01 -54.6(4) . . . . ? C29 C28 Cr1 N01 -170.0(2) . . . . ? C27 C28 Cr1 N02 -170.0(2) . . . . ? C29 C28 Cr1 N02 74.6(3) . . . . ? C27 C28 Cr1 C29 115.4(4) . . . . ? C27 C28 Cr1 C30 77.8(3) . . . . ? C29 C28 Cr1 C30 -37.6(2) . . . . ? C27 C28 Cr1 C31 36.4(3) . . . . ? C29 C28 Cr1 C31 -79.1(3) . . . . ? C29 C28 Cr1 C27 -115.4(4) . . . . ? C27 C31 Cr1 N01 93.6(3) . . . . ? C30 C31 Cr1 N01 -148.5(3) . . . . ? C27 C31 Cr1 N02 -143.1(3) . . . . ? C30 C31 Cr1 N02 -25.2(5) . . . . ? C27 C31 Cr1 C29 -80.0(3) . . . . ? C30 C31 Cr1 C29 37.9(3) . . . . ? C27 C31 Cr1 C30 -117.9(4) . . . . ? C27 C31 Cr1 C28 -37.5(3) . . . . ? C30 C31 Cr1 C28 80.4(3) . . . . ? C30 C31 Cr1 C27 117.9(4) . . . . ? C31 C27 Cr1 N01 -100.2(2) . . . . ? C28 C27 Cr1 N01 142.7(3) . . . . ? C31 C27 Cr1 N02 140.6(3) . . . . ? C28 C27 Cr1 N02 23.5(5) . . . . ? C31 C27 Cr1 C29 78.8(3) . . . . ? C28 C27 Cr1 C29 -38.3(3) . . . . ? C31 C27 Cr1 C30 36.7(2) . . . . ? C28 C27 Cr1 C30 -80.3(3) . . . . ? C31 C27 Cr1 C28 117.1(4) . . . . ? C28 C27 Cr1 C31 -117.1(4) . . . . ? C56 N03 Cr2 N04 1.2(2) . . . . ? C50 N03 Cr2 N04 178.4(3) . . . . ? C56 N03 Cr2 C61 131.0(3) . . . . ? C50 N03 Cr2 C61 -51.8(4) . . . . ? C56 N03 Cr2 C62 156.4(3) . . . . ? C50 N03 Cr2 C62 -26.4(4) . . . . ? C56 N03 Cr2 C60 -131.3(7) . . . . ? C50 N03 Cr2 C60 45.9(8) . . . . ? C56 N03 Cr2 C1B -148.3(5) . . . . ? C50 N03 Cr2 C1B 29.0(5) . . . . ? C56 N03 Cr2 C2B -127.8(8) . . . . ? C50 N03 Cr2 C2B 49.5(9) . . . . ? C56 N03 Cr2 C58 -165.0(3) . . . . ? C50 N03 Cr2 C58 12.2(4) . . . . ? C56 N03 Cr2 C59 -131.3(3) . . . . ? C50 N03 Cr2 C59 45.9(4) . . . . ? C56 N03 Cr2 C5B 174.2(5) . . . . ? C50 N03 Cr2 C5B -8.6(6) . . . . ? C56 N03 Cr2 C3B 116.3(7) . . . . ? C50 N03 Cr2 C3B -66.4(8) . . . . ? C56 N03 Cr2 C4B 136.9(5) . . . . ? C50 N03 Cr2 C4B -45.9(5) . . . . ? C57 N04 Cr2 N03 -1.3(2) . . . . ? C38 N04 Cr2 N03 176.2(3) . . . . ? C57 N04 Cr2 C61 -153.3(3) . . . . ? C38 N04 Cr2 C61 24.2(3) . . . . ? C57 N04 Cr2 C62 -129.3(3) . . . . ? C38 N04 Cr2 C62 48.2(4) . . . . ? C57 N04 Cr2 C60 168.2(3) . . . . ? C38 N04 Cr2 C60 -14.3(3) . . . . ? C57 N04 Cr2 C1B 134.8(5) . . . . ? C38 N04 Cr2 C1B -47.7(6) . . . . ? C57 N04 Cr2 C2B 160.9(5) . . . . ? C38 N04 Cr2 C2B -21.6(5) . . . . ? C57 N04 Cr2 C58 123.7(6) . . . . ? C38 N04 Cr2 C58 -58.8(7) . . . . ? C57 N04 Cr2 C59 133.0(3) . . . . ? C38 N04 Cr2 C59 -49.5(4) . . . . ? C57 N04 Cr2 C5B -148(2) . . . . ? C38 N04 Cr2 C5B 29(2) . . . . ? C57 N04 Cr2 C3B -160.6(5) . . . . ? C38 N04 Cr2 C3B 16.9(5) . . . . ? C57 N04 Cr2 C4B -129.6(4) . . . . ? C38 N04 Cr2 C4B 47.9(5) . . . . ? C62 C61 Cr2 N03 40.5(4) . . . . ? C60 C61 Cr2 N03 157.0(4) . . . . ? C62 C61 Cr2 N04 161.0(3) . . . . ? C60 C61 Cr2 N04 -82.5(3) . . . . ? C60 C61 Cr2 C62 116.52(9) . . . . ? C62 C61 Cr2 C60 -116.52(9) . . . . ? C62 C61 Cr2 C1B -62.5(4) . . . . ? C60 C61 Cr2 C1B 54.0(5) . . . . ? C62 C61 Cr2 C2B -107.0(6) . . . . ? C60 C61 Cr2 C2B 9.5(6) . . . . ? C62 C61 Cr2 C58 -37.39(8) . . . . ? C60 C61 Cr2 C58 79.13(11) . . . . ? C62 C61 Cr2 C59 -79.16(11) . . . . ? C60 C61 Cr2 C59 37.36(8) . . . . ? C62 C61 Cr2 C5B -17.7(4) . . . . ? C60 C61 Cr2 C5B 98.9(4) . . . . ? C62 C61 Cr2 C3B -165.0(19) . . . . ? C60 C61 Cr2 C3B -48.5(19) . . . . ? C62 C61 Cr2 C4B 28.2(6) . . . . ? C60 C61 Cr2 C4B 144.8(6) . . . . ? C61 C62 Cr2 N03 -157.2(3) . . . . ? C58 C62 Cr2 N03 86.1(2) . . . . ? C61 C62 Cr2 N04 -36.8(4) . . . . ? C58 C62 Cr2 N04 -153.5(4) . . . . ? C58 C62 Cr2 C61 -116.72(11) . . . . ? C61 C62 Cr2 C60 37.63(8) . . . . ? C58 C62 Cr2 C60 -79.08(11) . . . . ? C61 C62 Cr2 C1B 88.9(6) . . . . ? C58 C62 Cr2 C1B -27.8(6) . . . . ? C61 C62 Cr2 C2B 46.6(5) . . . . ? C58 C62 Cr2 C2B -70.1(5) . . . . ? C61 C62 Cr2 C58 116.72(11) . . . . ? C61 C62 Cr2 C59 79.56(13) . . . . ? C58 C62 Cr2 C59 -37.16(8) . . . . ? C61 C62 Cr2 C5B 130.0(11) . . . . ? C58 C62 Cr2 C5B 13.3(11) . . . . ? C61 C62 Cr2 C3B 4.3(6) . . . . ? C58 C62 Cr2 C3B -112.4(6) . . . . ? C61 C62 Cr2 C4B -36.1(10) . . . . ? C58 C62 Cr2 C4B -152.8(10) . . . . ? C59 C60 Cr2 N03 0.0(9) . . . . ? C61 C60 Cr2 N03 -116.8(9) . . . . ? C59 C60 Cr2 N04 -130.0(3) . . . . ? C61 C60 Cr2 N04 113.3(3) . . . . ? C59 C60 Cr2 C61 116.75(10) . . . . ? C59 C60 Cr2 C62 79.10(12) . . . . ? C61 C60 Cr2 C62 -37.65(7) . . . . ? C59 C60 Cr2 C1B 20.7(5) . . . . ? C61 C60 Cr2 C1B -96.0(5) . . . . ? C59 C60 Cr2 C2B -10(3) . . . . ? C61 C60 Cr2 C2B -126(3) . . . . ? C59 C60 Cr2 C58 37.15(7) . . . . ? C61 C60 Cr2 C58 -79.60(11) . . . . ? C61 C60 Cr2 C59 -116.75(10) . . . . ? C59 C60 Cr2 C5B 59.4(3) . . . . ? C61 C60 Cr2 C5B -57.4(3) . . . . ? C59 C60 Cr2 C3B 136.0(6) . . . . ? C61 C60 Cr2 C3B 19.3(6) . . . . ? C59 C60 Cr2 C4B 100.7(3) . . . . ? C61 C60 Cr2 C4B -16.0(3) . . . . ? C59 C58 Cr2 N03 134.1(3) . . . . ? C62 C58 Cr2 N03 -108.8(3) . . . . ? C59 C58 Cr2 N04 12.4(7) . . . . ? C62 C58 Cr2 N04 129.5(8) . . . . ? C59 C58 Cr2 C61 -79.48(13) . . . . ? C62 C58 Cr2 C61 37.61(7) . . . . ? C59 C58 Cr2 C62 -117.09(12) . . . . ? C59 C58 Cr2 C60 -37.28(8) . . . . ? C62 C58 Cr2 C60 79.81(12) . . . . ? C59 C58 Cr2 C1B -6.0(10) . . . . ? C62 C58 Cr2 C1B 111.1(10) . . . . ? C59 C58 Cr2 C2B -30.4(6) . . . . ? C62 C58 Cr2 C2B 86.7(5) . . . . ? C62 C58 Cr2 C59 117.09(12) . . . . ? C59 C58 Cr2 C5B -128.9(9) . . . . ? C62 C58 Cr2 C5B -11.8(9) . . . . ? C59 C58 Cr2 C3B -68.8(5) . . . . ? C62 C58 Cr2 C3B 48.3(4) . . . . ? C59 C58 Cr2 C4B -106.5(4) . . . . ? C62 C58 Cr2 C4B 10.6(4) . . . . ? C60 C59 Cr2 N03 180.0(3) . . . . ? C58 C59 Cr2 N03 -62.9(3) . . . . ? C60 C59 Cr2 N04 67.2(3) . . . . ? C58 C59 Cr2 N04 -175.7(3) . . . . ? C60 C59 Cr2 C61 -37.59(9) . . . . ? C58 C59 Cr2 C61 79.52(11) . . . . ? C60 C59 Cr2 C62 -79.81(12) . . . . ? C58 C59 Cr2 C62 37.30(8) . . . . ? C58 C59 Cr2 C60 117.11(9) . . . . ? C60 C59 Cr2 C1B -108.3(16) . . . . ? C58 C59 Cr2 C1B 8.8(16) . . . . ? C60 C59 Cr2 C2B 2.7(8) . . . . ? C58 C59 Cr2 C2B 119.8(8) . . . . ? C60 C59 Cr2 C58 -117.11(9) . . . . ? C60 C59 Cr2 C5B -97.3(4) . . . . ? C58 C59 Cr2 C5B 19.9(4) . . . . ? C60 C59 Cr2 C3B -23.2(4) . . . . ? C58 C59 Cr2 C3B 93.9(4) . . . . ? C60 C59 Cr2 C4B -61.7(3) . . . . ? C58 C59 Cr2 C4B 55.4(3) . . . . ? C87 N05 Cr3 N06 3.1(2) . . . . ? C81 N05 Cr3 N06 -170.1(3) . . . . ? C87 N05 Cr3 C93 173.8(2) . . . . ? C81 N05 Cr3 C93 0.6(3) . . . . ? C87 N05 Cr3 C91 133.0(3) . . . . ? C81 N05 Cr3 C91 -40.2(5) . . . . ? C87 N05 Cr3 C92 139.4(2) . . . . ? C81 N05 Cr3 C92 -33.8(3) . . . . ? C87 N05 Cr3 C89 -149.6(2) . . . . ? C81 N05 Cr3 C89 37.2(3) . . . . ? C87 N05 Cr3 C90 -132.1(3) . . . . ? C81 N05 Cr3 C90 54.7(4) . . . . ? C88 N06 Cr3 N05 -3.2(2) . . . . ? C69 N06 Cr3 N05 172.0(3) . . . . ? C88 N06 Cr3 C93 -126.4(6) . . . . ? C69 N06 Cr3 C93 48.9(7) . . . . ? C88 N06 Cr3 C91 -166.6(2) . . . . ? C69 N06 Cr3 C91 8.7(3) . . . . ? C88 N06 Cr3 C92 -131.5(2) . . . . ? C69 N06 Cr3 C92 43.8(3) . . . . ? C88 N06 Cr3 C89 125.2(3) . . . . ? C69 N06 Cr3 C89 -59.5(4) . . . . ? C88 N06 Cr3 C90 154.1(2) . . . . ? C69 N06 Cr3 C90 -30.7(3) . . . . ? C89 C93 Cr3 N05 115.9(2) . . . . ? C92 C93 Cr3 N05 -127.5(2) . . . . ? C89 C93 Cr3 N06 -122.8(6) . . . . ? C92 C93 Cr3 N06 -6.3(7) . . . . ? C89 C93 Cr3 C91 -79.2(2) . . . . ? C92 C93 Cr3 C91 37.4(2) . . . . ? C89 C93 Cr3 C92 -116.6(3) . . . . ? C92 C93 Cr3 C89 116.6(3) . . . . ? C89 C93 Cr3 C90 -37.4(2) . . . . ? C92 C93 Cr3 C90 79.2(2) . . . . ? C90 C91 Cr3 N05 125.5(3) . . . . ? C92 C91 Cr3 N05 9.1(5) . . . . ? C90 C91 Cr3 N06 -109.0(2) . . . . ? C92 C91 Cr3 N06 134.6(2) . . . . ? C90 C91 Cr3 C93 78.9(2) . . . . ? C92 C91 Cr3 C93 -37.5(2) . . . . ? C90 C91 Cr3 C92 116.4(3) . . . . ? C90 C91 Cr3 C89 37.2(2) . . . . ? C92 C91 Cr3 C89 -79.3(2) . . . . ? C92 C91 Cr3 C90 -116.4(3) . . . . ? C91 C92 Cr3 N05 -176.2(2) . . . . ? C93 C92 Cr3 N05 67.1(2) . . . . ? C91 C92 Cr3 N06 -64.9(3) . . . . ? C93 C92 Cr3 N06 178.41(18) . . . . ? C91 C92 Cr3 C93 116.6(3) . . . . ? C93 C92 Cr3 C91 -116.6(3) . . . . ? C91 C92 Cr3 C89 79.3(2) . . . . ? C93 C92 Cr3 C89 -37.3(2) . . . . ? C91 C92 Cr3 C90 37.5(2) . . . . ? C93 C92 Cr3 C90 -79.2(2) . . . . ? C93 C89 Cr3 N05 -77.6(2) . . . . ? C90 C89 Cr3 N05 165.7(2) . . . . ? C93 C89 Cr3 N06 162.6(2) . . . . ? C90 C89 Cr3 N06 46.0(3) . . . . ? C90 C89 Cr3 C93 -116.7(3) . . . . ? C93 C89 Cr3 C91 79.5(2) . . . . ? C90 C89 Cr3 C91 -37.2(2) . . . . ? C93 C89 Cr3 C92 37.6(2) . . . . ? C90 C89 Cr3 C92 -79.1(2) . . . . ? C93 C89 Cr3 C90 116.7(3) . . . . ? C91 C90 Cr3 N05 -144.1(2) . . . . ? C89 C90 Cr3 N05 -27.1(4) . . . . ? C91 C90 Cr3 N06 88.2(2) . . . . ? C89 C90 Cr3 N06 -154.8(2) . . . . ? C91 C90 Cr3 C93 -79.7(2) . . . . ? C89 C90 Cr3 C93 37.4(2) . . . . ? C89 C90 Cr3 C91 117.1(3) . . . . ? C91 C90 Cr3 C92 -37.6(2) . . . . ? C89 C90 Cr3 C92 79.5(2) . . . . ? C91 C90 Cr3 C89 -117.1(3) . . . . ? C119 N07 Cr4 N08 3.2(2) . . . . ? C100 N07 Cr4 N08 -165.0(3) . . . . ? C119 N07 Cr4 C13B 155.9(4) . . . . ? C100 N07 Cr4 C13B -12.3(5) . . . . ? C119 N07 Cr4 C12B -165.4(4) . . . . ? C100 N07 Cr4 C12B 26.5(4) . . . . ? C119 N07 Cr4 C123 -148.8(4) . . . . ? C100 N07 Cr4 C123 43.0(4) . . . . ? C119 N07 Cr4 C122 -128.3(3) . . . . ? C100 N07 Cr4 C122 63.5(4) . . . . ? C119 N07 Cr4 C9B 132.3(4) . . . . ? C100 N07 Cr4 C9B -35.9(5) . . . . ? C119 N07 Cr4 C124 173.5(4) . . . . ? C100 N07 Cr4 C124 5.3(4) . . . . ? C119 N07 Cr4 C121 130.4(5) . . . . ? C100 N07 Cr4 C121 -37.8(6) . . . . ? C119 N07 Cr4 C120 138.8(3) . . . . ? C100 N07 Cr4 C120 -29.4(4) . . . . ? C119 N07 Cr4 C11B -132.9(3) . . . . ? C100 N07 Cr4 C11B 58.9(4) . . . . ? C119 N07 Cr4 C10B -138.0(13) . . . . ? C100 N07 Cr4 C10B 53.8(14) . . . . ? C118 N08 Cr4 N07 -3.3(2) . . . . ? C112 N08 Cr4 N07 170.0(3) . . . . ? C118 N08 Cr4 C13B -126.1(5) . . . . ? C112 N08 Cr4 C13B 47.2(6) . . . . ? C118 N08 Cr4 C12B 120.9(10) . . . . ? C112 N08 Cr4 C12B -65.9(11) . . . . ? C118 N08 Cr4 C123 125.6(3) . . . . ? C112 N08 Cr4 C123 -61.1(4) . . . . ? C118 N08 Cr4 C122 153.3(3) . . . . ? C112 N08 Cr4 C122 -33.4(4) . . . . ? C118 N08 Cr4 C9B -154.1(5) . . . . ? C112 N08 Cr4 C9B 19.2(5) . . . . ? C118 N08 Cr4 C124 -131.2(10) . . . . ? C112 N08 Cr4 C124 42.1(11) . . . . ? C118 N08 Cr4 C121 -167.4(3) . . . . ? C112 N08 Cr4 C121 5.9(4) . . . . ? C118 N08 Cr4 C120 -133.1(3) . . . . ? C112 N08 Cr4 C120 40.2(4) . . . . ? C118 N08 Cr4 C11B 131.6(4) . . . . ? C112 N08 Cr4 C11B -55.1(5) . . . . ? C118 N08 Cr4 C10B 166.8(5) . . . . ? C112 N08 Cr4 C10B -20.0(5) . . . . ? C124 C123 Cr4 N07 -79.6(3) . . . . ? C122 C123 Cr4 N07 163.9(3) . . . . ? C124 C123 Cr4 N08 160.5(4) . . . . ? C122 C123 Cr4 N08 44.0(4) . . . . ? C124 C123 Cr4 C13B 19.0(4) . . . . ? C122 C123 Cr4 C13B -97.5(4) . . . . ? C124 C123 Cr4 C12B -22.8(8) . . . . ? C122 C123 Cr4 C12B -139.3(8) . . . . ? C124 C123 Cr4 C122 116.54(9) . . . . ? C124 C123 Cr4 C9B 62.2(4) . . . . ? C122 C123 Cr4 C9B -54.4(4) . . . . ? C122 C123 Cr4 C124 -116.54(9) . . . . ? C124 C123 Cr4 C121 79.03(11) . . . . ? C122 C123 Cr4 C121 -37.51(7) . . . . ? C124 C123 Cr4 C120 37.24(7) . . . . ? C122 C123 Cr4 C120 -79.30(10) . . . . ? C124 C123 Cr4 C11B 145.3(9) . . . . ? C122 C123 Cr4 C11B 28.8(9) . . . . ? C124 C123 Cr4 C10B 104.2(4) . . . . ? C122 C123 Cr4 C10B -12.3(4) . . . . ? C123 C122 Cr4 N07 -31.2(4) . . . . ? C121 C122 Cr4 N07 -147.8(4) . . . . ? C123 C122 Cr4 N08 -155.5(4) . . . . ? C121 C122 Cr4 N08 87.9(3) . . . . ? C123 C122 Cr4 C13B 58.2(3) . . . . ? C121 C122 Cr4 C13B -58.4(3) . . . . ? C123 C122 Cr4 C12B 15.6(3) . . . . ? C121 C122 Cr4 C12B -101.0(3) . . . . ? C121 C122 Cr4 C123 -116.61(10) . . . . ? C123 C122 Cr4 C9B 99.8(4) . . . . ? C121 C122 Cr4 C9B -16.9(4) . . . . ? C123 C122 Cr4 C124 37.60(7) . . . . ? C121 C122 Cr4 C124 -79.01(11) . . . . ? C123 C122 Cr4 C121 116.61(10) . . . . ? C123 C122 Cr4 C120 79.44(11) . . . . ? C121 C122 Cr4 C120 -37.17(7) . . . . ? C123 C122 Cr4 C11B -22.0(7) . . . . ? C121 C122 Cr4 C11B -138.6(7) . . . . ? C123 C122 Cr4 C10B 138.3(13) . . . . ? C121 C122 Cr4 C10B 21.7(13) . . . . ? C123 C124 Cr4 N07 114.9(3) . . . . ? C120 C124 Cr4 N07 -128.2(3) . . . . ? C123 C124 Cr4 N08 -119.3(13) . . . . ? C120 C124 Cr4 N08 -2.4(13) . . . . ? C123 C124 Cr4 C13B -127.5(9) . . . . ? C120 C124 Cr4 C13B -10.5(9) . . . . ? C123 C124 Cr4 C12B 21.4(7) . . . . ? C120 C124 Cr4 C12B 138.4(8) . . . . ? C120 C124 Cr4 C123 116.94(9) . . . . ? C123 C124 Cr4 C122 -37.73(7) . . . . ? C120 C124 Cr4 C122 79.20(10) . . . . ? C123 C124 Cr4 C9B -93.1(4) . . . . ? C120 C124 Cr4 C9B 23.8(4) . . . . ? C123 C124 Cr4 C121 -79.82(11) . . . . ? C120 C124 Cr4 C121 37.12(7) . . . . ? C123 C124 Cr4 C120 -116.94(9) . . . . ? C123 C124 Cr4 C11B -12.6(3) . . . . ? C120 C124 Cr4 C11B 104.3(3) . . . . ? C123 C124 Cr4 C10B -52.8(3) . . . . ? C120 C124 Cr4 C10B 64.2(3) . . . . ? C120 C121 Cr4 N07 11.7(7) . . . . ? C122 C121 Cr4 N07 128.7(8) . . . . ? C120 C121 Cr4 N08 134.9(3) . . . . ? C122 C121 Cr4 N08 -108.0(4) . . . . ? C120 C121 Cr4 C13B -19.5(3) . . . . ? C122 C121 Cr4 C13B 97.6(3) . . . . ? C120 C121 Cr4 C12B -58.9(3) . . . . ? C122 C121 Cr4 C12B 58.1(3) . . . . ? C120 C121 Cr4 C123 -79.35(11) . . . . ? C122 C121 Cr4 C123 37.72(8) . . . . ? C120 C121 Cr4 C122 -117.06(9) . . . . ? C120 C121 Cr4 C9B 7.5(10) . . . . ? C122 C121 Cr4 C9B 124.6(10) . . . . ? C120 C121 Cr4 C124 -37.16(8) . . . . ? C122 C121 Cr4 C124 79.90(11) . . . . ? C122 C121 Cr4 C120 117.06(9) . . . . ? C120 C121 Cr4 C11B -99.0(3) . . . . ? C122 C121 Cr4 C11B 18.1(3) . . . . ? C120 C121 Cr4 C10B -129.5(7) . . . . ? C122 C121 Cr4 C10B -12.4(7) . . . . ? C121 C120 Cr4 N07 -175.4(3) . . . . ? C124 C120 Cr4 N07 67.3(3) . . . . ? C121 C120 Cr4 N08 -63.4(3) . . . . ? C124 C120 Cr4 N08 179.4(4) . . . . ? C121 C120 Cr4 C13B 127.5(9) . . . . ? C124 C120 Cr4 C13B 10.3(8) . . . . ? C121 C120 Cr4 C12B 100.5(3) . . . . ? C124 C120 Cr4 C12B -16.8(3) . . . . ? C121 C120 Cr4 C123 79.76(12) . . . . ? C124 C120 Cr4 C123 -37.52(7) . . . . ? C121 C120 Cr4 C122 37.41(7) . . . . ? C124 C120 Cr4 C122 -79.86(11) . . . . ? C121 C120 Cr4 C9B -5.1(7) . . . . ? C124 C120 Cr4 C9B -122.4(7) . . . . ? C121 C120 Cr4 C124 117.27(10) . . . . ? C124 C120 Cr4 C121 -117.27(10) . . . . ? C121 C120 Cr4 C11B 61.7(3) . . . . ? C124 C120 Cr4 C11B -55.6(3) . . . . ? C121 C120 Cr4 C10B 22.9(4) . . . . ? C124 C120 Cr4 C10B -94.4(3) . . . . ? C150 N010 Cr5 N09 5.1(2) . . . . ? C131 N010 Cr5 N09 -173.5(3) . . . . ? C150 N010 Cr5 C153 -176.0(2) . . . . ? C131 N010 Cr5 C153 5.4(3) . . . . ? C150 N010 Cr5 C154 -139.8(2) . . . . ? C131 N010 Cr5 C154 41.7(3) . . . . ? C150 N010 Cr5 C155 -123.1(3) . . . . ? C131 N010 Cr5 C155 58.3(4) . . . . ? C150 N010 Cr5 C151 144.1(3) . . . . ? C131 N010 Cr5 C151 -34.5(5) . . . . ? C150 N010 Cr5 C152 149.9(2) . . . . ? C131 N010 Cr5 C152 -28.7(3) . . . . ? C149 N09 Cr5 N010 -5.1(2) . . . . ? C143 N09 Cr5 N010 177.2(3) . . . . ? C149 N09 Cr5 C153 -174.6(13) . . . . ? C143 N09 Cr5 C153 7.7(15) . . . . ? C149 N09 Cr5 C154 118.3(2) . . . . ? C143 N09 Cr5 C154 -59.4(3) . . . . ? C149 N09 Cr5 C155 150.4(2) . . . . ? C143 N09 Cr5 C155 -27.3(3) . . . . ? C149 N09 Cr5 C151 -169.9(2) . . . . ? C143 N09 Cr5 C151 12.4(3) . . . . ? C149 N09 Cr5 C152 -136.9(2) . . . . ? C143 N09 Cr5 C152 45.4(3) . . . . ? C154 C153 Cr5 N010 116.5(2) . . . . ? C152 C153 Cr5 N010 -126.9(2) . . . . ? C154 C153 Cr5 N09 -74.3(14) . . . . ? C152 C153 Cr5 N09 42.3(15) . . . . ? C152 C153 Cr5 C154 116.6(3) . . . . ? C154 C153 Cr5 C155 -37.6(2) . . . . ? C152 C153 Cr5 C155 79.1(2) . . . . ? C154 C153 Cr5 C151 -79.2(2) . . . . ? C152 C153 Cr5 C151 37.5(2) . . . . ? C154 C153 Cr5 C152 -116.6(3) . . . . ? C153 C154 Cr5 N010 -76.7(2) . . . . ? C155 C154 Cr5 N010 166.7(2) . . . . ? C153 C154 Cr5 N09 171.1(2) . . . . ? C155 C154 Cr5 N09 54.5(3) . . . . ? C155 C154 Cr5 C153 -116.6(3) . . . . ? C153 C154 Cr5 C155 116.6(3) . . . . ? C153 C154 Cr5 C151 79.2(2) . . . . ? C155 C154 Cr5 C151 -37.4(2) . . . . ? C153 C154 Cr5 C152 37.4(2) . . . . ? C155 C154 Cr5 C152 -79.2(2) . . . . ? C151 C155 Cr5 N010 -141.7(3) . . . . ? C154 C155 Cr5 N010 -25.6(4) . . . . ? C151 C155 Cr5 N09 97.4(2) . . . . ? C154 C155 Cr5 N09 -146.5(2) . . . . ? C151 C155 Cr5 C153 -78.9(2) . . . . ? C154 C155 Cr5 C153 37.3(2) . . . . ? C151 C155 Cr5 C154 -116.1(3) . . . . ? C154 C155 Cr5 C151 116.1(3) . . . . ? C151 C155 Cr5 C152 -37.0(2) . . . . ? C154 C155 Cr5 C152 79.1(2) . . . . ? C155 C151 Cr5 N010 125.7(4) . . . . ? C152 C151 Cr5 N010 8.3(5) . . . . ? C155 C151 Cr5 N09 -99.7(2) . . . . ? C152 C151 Cr5 N09 142.9(2) . . . . ? C155 C151 Cr5 C153 79.7(2) . . . . ? C152 C151 Cr5 C153 -37.6(2) . . . . ? C155 C151 Cr5 C154 37.9(2) . . . . ? C152 C151 Cr5 C154 -79.4(2) . . . . ? C152 C151 Cr5 C155 -117.3(3) . . . . ? C155 C151 Cr5 C152 117.3(3) . . . . ? C153 C152 Cr5 N010 67.3(3) . . . . ? C151 C152 Cr5 N010 -176.4(2) . . . . ? C153 C152 Cr5 N09 -174.1(2) . . . . ? C151 C152 Cr5 N09 -57.8(3) . . . . ? C151 C152 Cr5 C153 116.3(3) . . . . ? C153 C152 Cr5 C154 -37.3(2) . . . . ? C151 C152 Cr5 C154 79.0(2) . . . . ? C153 C152 Cr5 C155 -79.4(2) . . . . ? C151 C152 Cr5 C155 36.9(2) . . . . ? C153 C152 Cr5 C151 -116.3(3) . . . . ? C181 N012 Cr6 N011 3.1(2) . . . . ? C162 N012 Cr6 N011 -168.8(3) . . . . ? C181 N012 Cr6 C15B 151.1(4) . . . . ? C162 N012 Cr6 C15B -20.7(5) . . . . ? C181 N012 Cr6 C16B -172.8(4) . . . . ? C162 N012 Cr6 C16B 15.4(4) . . . . ? C181 N012 Cr6 C14B 140.7(11) . . . . ? C162 N012 Cr6 C14B -31.1(11) . . . . ? C181 N012 Cr6 C17B -135.2(4) . . . . ? C162 N012 Cr6 C17B 53.0(4) . . . . ? C181 N012 Cr6 C186 -130.7(4) . . . . ? C162 N012 Cr6 C186 57.4(5) . . . . ? C181 N012 Cr6 C185 -153.2(3) . . . . ? C162 N012 Cr6 C185 35.0(4) . . . . ? C181 N012 Cr6 C182 131.7(7) . . . . ? C162 N012 Cr6 C182 -40.2(8) . . . . ? C181 N012 Cr6 C18B -115.3(7) . . . . ? C162 N012 Cr6 C18B 72.8(8) . . . . ? C181 N012 Cr6 C184 169.1(3) . . . . ? C162 N012 Cr6 C184 -2.7(3) . . . . ? C181 N012 Cr6 C183 135.4(3) . . . . ? C162 N012 Cr6 C183 -36.4(4) . . . . ? C180 N011 Cr6 N012 -3.5(2) . . . . ? C174 N011 Cr6 N012 177.6(3) . . . . ? C180 N011 Cr6 C15B -139.2(5) . . . . ? C174 N011 Cr6 C15B 41.9(6) . . . . ? C180 N011 Cr6 C16B 145(2) . . . . ? C174 N011 Cr6 C16B -33(3) . . . . ? C180 N011 Cr6 C14B -169.8(4) . . . . ? C174 N011 Cr6 C14B 11.3(5) . . . . ? C180 N011 Cr6 C17B 118.8(5) . . . . ? C174 N011 Cr6 C17B -60.1(5) . . . . ? C180 N011 Cr6 C186 151.6(3) . . . . ? C174 N011 Cr6 C186 -27.3(4) . . . . ? C180 N011 Cr6 C185 126.8(4) . . . . ? C174 N011 Cr6 C185 -52.0(5) . . . . ? C180 N011 Cr6 C182 -169.8(3) . . . . ? C174 N011 Cr6 C182 11.4(4) . . . . ? C180 N011 Cr6 C18B 150.9(4) . . . . ? C174 N011 Cr6 C18B -27.9(5) . . . . ? C180 N011 Cr6 C184 -124.4(7) . . . . ? C174 N011 Cr6 C184 56.7(8) . . . . ? C180 N011 Cr6 C183 -134.6(3) . . . . ? C174 N011 Cr6 C183 46.6(4) . . . . ? C185 C186 Cr6 N012 -35.1(4) . . . . ? C182 C186 Cr6 N012 -151.3(4) . . . . ? C185 C186 Cr6 N011 -160.5(3) . . . . ? C182 C186 Cr6 N011 83.3(2) . . . . ? C185 C186 Cr6 C15B 65.0(4) . . . . ? C182 C186 Cr6 C15B -51.3(4) . . . . ? C185 C186 Cr6 C16B 18.5(3) . . . . ? C182 C186 Cr6 C16B -97.7(3) . . . . ? C185 C186 Cr6 C14B 110.6(8) . . . . ? C182 C186 Cr6 C14B -5.7(8) . . . . ? C185 C186 Cr6 C17B -27.5(5) . . . . ? C182 C186 Cr6 C17B -143.7(5) . . . . ? C182 C186 Cr6 C185 -116.21(12) . . . . ? C185 C186 Cr6 C182 116.21(12) . . . . ? C185 C186 Cr6 C18B -156(4) . . . . ? C182 C186 Cr6 C18B 88(4) . . . . ? C185 C186 Cr6 C184 37.41(9) . . . . ? C182 C186 Cr6 C184 -78.81(12) . . . . ? C185 C186 Cr6 C183 78.95(15) . . . . ? C182 C186 Cr6 C183 -37.26(9) . . . . ? C186 C185 Cr6 N012 160.9(3) . . . . ? C184 C185 Cr6 N012 -82.7(2) . . . . ? C186 C185 Cr6 N011 38.1(4) . . . . ? C184 C185 Cr6 N011 154.5(4) . . . . ? C186 C185 Cr6 C15B -85.2(6) . . . . ? C184 C185 Cr6 C15B 31.2(6) . . . . ? C186 C185 Cr6 C16B -135.0(9) . . . . ? C184 C185 Cr6 C16B -18.6(9) . . . . ? C186 C185 Cr6 C14B -39.7(6) . . . . ? C184 C185 Cr6 C14B 76.7(6) . . . . ? C186 C185 Cr6 C17B 58.4(15) . . . . ? C184 C185 Cr6 C17B 174.8(15) . . . . ? C184 C185 Cr6 C186 116.42(12) . . . . ? C186 C185 Cr6 C182 -37.67(11) . . . . ? C184 C185 Cr6 C182 78.75(13) . . . . ? C186 C185 Cr6 C18B 4.8(7) . . . . ? C184 C185 Cr6 C18B 121.2(7) . . . . ? C186 C185 Cr6 C184 -116.42(12) . . . . ? C186 C185 Cr6 C183 -79.37(17) . . . . ? C184 C185 Cr6 C183 37.05(10) . . . . ? C183 C182 Cr6 N012 5.0(8) . . . . ? C186 C182 Cr6 N012 121.6(8) . . . . ? C183 C182 Cr6 N011 130.3(3) . . . . ? C186 C182 Cr6 N011 -113.1(3) . . . . ? C183 C182 Cr6 C15B -20.2(5) . . . . ? C186 C182 Cr6 C15B 96.4(5) . . . . ? C183 C182 Cr6 C16B -55.8(3) . . . . ? C186 C182 Cr6 C16B 60.8(3) . . . . ? C183 C182 Cr6 C14B -50(8) . . . . ? C186 C182 Cr6 C14B 66(9) . . . . ? C183 C182 Cr6 C17B -96.8(3) . . . . ? C186 C182 Cr6 C17B 19.8(3) . . . . ? C183 C182 Cr6 C186 -116.60(12) . . . . ? C183 C182 Cr6 C185 -78.86(15) . . . . ? C186 C182 Cr6 C185 37.74(9) . . . . ? C183 C182 Cr6 C18B -130.3(8) . . . . ? C186 C182 Cr6 C18B -13.7(7) . . . . ? C183 C182 Cr6 C184 -37.02(10) . . . . ? C186 C182 Cr6 C184 79.58(12) . . . . ? C186 C182 Cr6 C183 116.60(12) . . . . ? C183 C184 Cr6 N012 -131.3(3) . . . . ? C185 C184 Cr6 N012 111.8(2) . . . . ? C183 C184 Cr6 N011 -13.5(7) . . . . ? C185 C184 Cr6 N011 -130.5(7) . . . . ? C183 C184 Cr6 C15B 9.7(10) . . . . ? C185 C184 Cr6 C15B -107.2(10) . . . . ? C183 C184 Cr6 C16B 139.4(12) . . . . ? C185 C184 Cr6 C16B 22.5(12) . . . . ? C183 C184 Cr6 C14B 38.1(6) . . . . ? C185 C184 Cr6 C14B -78.8(6) . . . . ? C183 C184 Cr6 C17B 115.1(5) . . . . ? C185 C184 Cr6 C17B -1.8(5) . . . . ? C183 C184 Cr6 C186 79.26(17) . . . . ? C185 C184 Cr6 C186 -37.70(8) . . . . ? C183 C184 Cr6 C185 116.96(16) . . . . ? C183 C184 Cr6 C182 37.15(8) . . . . ? C185 C184 Cr6 C182 -79.81(16) . . . . ? C183 C184 Cr6 C18B 77.3(5) . . . . ? C185 C184 Cr6 C18B -39.7(5) . . . . ? C185 C184 Cr6 C183 -116.96(16) . . . . ? C182 C183 Cr6 N012 -178.2(3) . . . . ? C184 C183 Cr6 N012 64.7(3) . . . . ? C182 C183 Cr6 N011 -67.5(3) . . . . ? C184 C183 Cr6 N011 175.4(3) . . . . ? C182 C183 Cr6 C15B 99(2) . . . . ? C184 C183 Cr6 C15B -18(2) . . . . ? C182 C183 Cr6 C16B 102.4(5) . . . . ? C184 C183 Cr6 C16B -14.7(4) . . . . ? C182 C183 Cr6 C14B 4.9(9) . . . . ? C184 C183 Cr6 C14B -112.2(8) . . . . ? C182 C183 Cr6 C17B 68.5(4) . . . . ? C184 C183 Cr6 C17B -48.6(4) . . . . ? C182 C183 Cr6 C186 37.59(12) . . . . ? C184 C183 Cr6 C186 -79.49(12) . . . . ? C182 C183 Cr6 C185 79.79(17) . . . . ? C184 C183 Cr6 C185 -37.29(11) . . . . ? C184 C183 Cr6 C182 -117.08(11) . . . . ? C182 C183 Cr6 C18B 30.3(5) . . . . ? C184 C183 Cr6 C18B -86.8(5) . . . . ? C182 C183 Cr6 C184 117.08(11) . . . . ? N03 Cr2 C1B C5B -75.9(6) . . . . ? N04 Cr2 C1B C5B 159.7(6) . . . . ? C61 Cr2 C1B C5B 64.8(4) . . . . ? C62 Cr2 C1B C5B 19.5(4) . . . . ? C60 Cr2 C1B C5B 109.8(6) . . . . ? C2B Cr2 C1B C5B 116.4(2) . . . . ? C58 Cr2 C1B C5B -28.6(8) . . . . ? C59 Cr2 C1B C5B 165.5(19) . . . . ? C3B Cr2 C1B C5B 79.0(3) . . . . ? C4B Cr2 C1B C5B 37.2(2) . . . . ? N03 Cr2 C1B C2B 167.6(5) . . . . ? N04 Cr2 C1B C2B 43.2(7) . . . . ? C61 Cr2 C1B C2B -51.6(4) . . . . ? C62 Cr2 C1B C2B -97.0(4) . . . . ? C60 Cr2 C1B C2B -6.6(6) . . . . ? C58 Cr2 C1B C2B -145.0(8) . . . . ? C59 Cr2 C1B C2B 49.1(19) . . . . ? C5B Cr2 C1B C2B -116.4(2) . . . . ? C3B Cr2 C1B C2B -37.5(2) . . . . ? C4B Cr2 C1B C2B -79.2(3) . . . . ? C5B C1B C2B C3B 0.0 . . . . ? Cr2 C1B C2B C3B 63.8(5) . . . . ? C5B C1B C2B Cr2 -63.8(5) . . . . ? N03 Cr2 C2B C3B -145.7(10) . . . . ? N04 Cr2 C2B C3B 90.2(5) . . . . ? C61 Cr2 C2B C3B -18.2(4) . . . . ? C62 Cr2 C2B C3B -58.9(3) . . . . ? C60 Cr2 C2B C3B 28(3) . . . . ? C1B Cr2 C2B C3B -116.5(2) . . . . ? C58 Cr2 C2B C3B -101.5(4) . . . . ? C59 Cr2 C2B C3B -140.0(8) . . . . ? C5B Cr2 C2B C3B -78.9(3) . . . . ? C4B Cr2 C2B C3B -37.20(18) . . . . ? N03 Cr2 C2B C1B -29.2(10) . . . . ? N04 Cr2 C2B C1B -153.3(6) . . . . ? C61 Cr2 C2B C1B 98.3(5) . . . . ? C62 Cr2 C2B C1B 57.6(3) . . . . ? C60 Cr2 C2B C1B 145(3) . . . . ? C58 Cr2 C2B C1B 15.0(4) . . . . ? C59 Cr2 C2B C1B -23.6(7) . . . . ? C5B Cr2 C2B C1B 37.54(18) . . . . ? C3B Cr2 C2B C1B 116.5(2) . . . . ? C4B Cr2 C2B C1B 79.3(3) . . . . ? C1B C2B C3B C4B 0.0 . . . . ? Cr2 C2B C3B C4B 63.3(5) . . . . ? C1B C2B C3B Cr2 -63.3(5) . . . . ? N03 Cr2 C3B C4B 29.5(10) . . . . ? N04 Cr2 C3B C4B 139.9(6) . . . . ? C61 Cr2 C3B C4B -9.0(16) . . . . ? C62 Cr2 C3B C4B -20.8(4) . . . . ? C60 Cr2 C3B C4B -124.3(8) . . . . ? C1B Cr2 C3B C4B -79.2(3) . . . . ? C2B Cr2 C3B C4B -116.9(2) . . . . ? C58 Cr2 C3B C4B -56.9(4) . . . . ? C59 Cr2 C3B C4B -96.1(5) . . . . ? C5B Cr2 C3B C4B -37.2(2) . . . . ? N03 Cr2 C3B C2B 146.4(10) . . . . ? N04 Cr2 C3B C2B -103.3(6) . . . . ? C61 Cr2 C3B C2B 107.8(16) . . . . ? C62 Cr2 C3B C2B 96.0(4) . . . . ? C60 Cr2 C3B C2B -7.5(7) . . . . ? C1B Cr2 C3B C2B 37.6(2) . . . . ? C58 Cr2 C3B C2B 60.0(4) . . . . ? C59 Cr2 C3B C2B 20.7(5) . . . . ? C5B Cr2 C3B C2B 79.7(3) . . . . ? C4B Cr2 C3B C2B 116.9(2) . . . . ? C2B C3B C4B C5B 0.0 . . . . ? Cr2 C3B C4B C5B 62.6(5) . . . . ? C2B C3B C4B Cr2 -62.6(5) . . . . ? N03 Cr2 C4B C3B -167.2(5) . . . . ? N04 Cr2 C4B C3B -56.3(6) . . . . ? C61 Cr2 C4B C3B 4.9(8) . . . . ? C62 Cr2 C4B C3B 124.1(9) . . . . ? C60 Cr2 C4B C3B 29.0(5) . . . . ? C1B Cr2 C4B C3B 79.6(4) . . . . ? C2B Cr2 C4B C3B 37.4(2) . . . . ? C58 Cr2 C4B C3B 104.4(5) . . . . ? C59 Cr2 C4B C3B 67.3(5) . . . . ? C5B Cr2 C4B C3B 117.0(3) . . . . ? N03 Cr2 C4B C5B 75.7(6) . . . . ? N04 Cr2 C4B C5B -173.4(6) . . . . ? C61 Cr2 C4B C5B -112.2(8) . . . . ? C62 Cr2 C4B C5B 7.1(9) . . . . ? C60 Cr2 C4B C5B -88.1(5) . . . . ? C1B Cr2 C4B C5B -37.47(19) . . . . ? C2B Cr2 C4B C5B -79.6(3) . . . . ? C58 Cr2 C4B C5B -12.6(5) . . . . ? C59 Cr2 C4B C5B -49.7(5) . . . . ? C3B Cr2 C4B C5B -117.0(3) . . . . ? C2B C1B C5B C4B 0.0 . . . . ? Cr2 C1B C5B C4B -63.4(5) . . . . ? C2B C1B C5B Cr2 63.4(5) . . . . ? C3B C4B C5B C1B 0.0 . . . . ? Cr2 C4B C5B C1B 62.7(6) . . . . ? C3B C4B C5B Cr2 -62.7(6) . . . . ? N03 Cr2 C5B C1B 121.6(6) . . . . ? N04 Cr2 C5B C1B -93(2) . . . . ? C61 Cr2 C5B C1B -87.4(5) . . . . ? C62 Cr2 C5B C1B -124.4(10) . . . . ? C60 Cr2 C5B C1B -46.0(6) . . . . ? C2B Cr2 C5B C1B -37.7(2) . . . . ? C58 Cr2 C5B C1B 31.8(12) . . . . ? C59 Cr2 C5B C1B -4.7(7) . . . . ? C3B Cr2 C5B C1B -79.6(4) . . . . ? C4B Cr2 C5B C1B -116.8(3) . . . . ? N03 Cr2 C5B C4B -121.7(5) . . . . ? N04 Cr2 C5B C4B 24(2) . . . . ? C61 Cr2 C5B C4B 29.4(5) . . . . ? C62 Cr2 C5B C4B -7.6(10) . . . . ? C60 Cr2 C5B C4B 70.8(5) . . . . ? C1B Cr2 C5B C4B 116.8(3) . . . . ? C2B Cr2 C5B C4B 79.1(3) . . . . ? C58 Cr2 C5B C4B 148.6(11) . . . . ? C59 Cr2 C5B C4B 112.1(6) . . . . ? C3B Cr2 C5B C4B 37.16(18) . . . . ? N07 Cr4 C9B C10B 154.2(6) . . . . ? N08 Cr4 C9B C10B -86.2(4) . . . . ? C13B Cr4 C9B C10B 116.7(2) . . . . ? C12B Cr4 C9B C10B 78.6(3) . . . . ? C123 Cr4 C9B C10B 56.8(3) . . . . ? C122 Cr4 C9B C10B 14.5(4) . . . . ? C124 Cr4 C9B C10B 99.6(3) . . . . ? C121 Cr4 C9B C10B -28.2(11) . . . . ? C120 Cr4 C9B C10B 139.8(7) . . . . ? C11B Cr4 C9B C10B 36.71(18) . . . . ? N07 Cr4 C9B C13B 37.6(7) . . . . ? N08 Cr4 C9B C13B 157.1(5) . . . . ? C12B Cr4 C9B C13B -38.09(18) . . . . ? C123 Cr4 C9B C13B -59.9(3) . . . . ? C122 Cr4 C9B C13B -102.1(4) . . . . ? C124 Cr4 C9B C13B -17.0(3) . . . . ? C121 Cr4 C9B C13B -144.9(11) . . . . ? C120 Cr4 C9B C13B 23.1(7) . . . . ? C11B Cr4 C9B C13B -80.0(3) . . . . ? C10B Cr4 C9B C13B -116.7(2) . . . . ? C13B C9B C10B C11B 0.0 . . . . ? Cr4 C9B C10B C11B -62.2(4) . . . . ? C13B C9B C10B Cr4 62.2(4) . . . . ? N07 Cr4 C10B C9B -110.9(18) . . . . ? N08 Cr4 C10B C9B 110.4(5) . . . . ? C13B Cr4 C10B C9B -37.90(17) . . . . ? C12B Cr4 C10B C9B -80.6(3) . . . . ? C123 Cr4 C10B C9B -98.0(4) . . . . ? C122 Cr4 C10B C9B -130.4(13) . . . . ? C124 Cr4 C10B C9B -58.1(3) . . . . ? C121 Cr4 C10B C9B 17.0(7) . . . . ? C120 Cr4 C10B C9B -17.1(3) . . . . ? C11B Cr4 C10B C9B -117.7(2) . . . . ? N07 Cr4 C10B C11B 6.8(17) . . . . ? N08 Cr4 C10B C11B -131.9(4) . . . . ? C13B Cr4 C10B C11B 79.8(3) . . . . ? C12B Cr4 C10B C11B 37.13(16) . . . . ? C123 Cr4 C10B C11B 19.7(4) . . . . ? C122 Cr4 C10B C11B -12.8(12) . . . . ? C9B Cr4 C10B C11B 117.7(2) . . . . ? C124 Cr4 C10B C11B 59.6(3) . . . . ? C121 Cr4 C10B C11B 134.7(7) . . . . ? C120 Cr4 C10B C11B 100.6(3) . . . . ? C9B C10B C11B C12B 0.0 . . . . ? Cr4 C10B C11B C12B -61.1(4) . . . . ? C9B C10B C11B Cr4 61.1(4) . . . . ? N07 Cr4 C11B C12B -60.2(6) . . . . ? N08 Cr4 C11B C12B -175.9(5) . . . . ? C13B Cr4 C11B C12B 37.99(19) . . . . ? C123 Cr4 C11B C12B -6.5(8) . . . . ? C122 Cr4 C11B C12B 125.4(8) . . . . ? C9B Cr4 C11B C12B 80.6(3) . . . . ? C124 Cr4 C11B C12B 19.1(3) . . . . ? C121 Cr4 C11B C12B 96.8(4) . . . . ? C120 Cr4 C11B C12B 57.5(3) . . . . ? C10B Cr4 C11B C12B 117.6(2) . . . . ? N07 Cr4 C11B C10B -177.8(6) . . . . ? N08 Cr4 C11B C10B 66.6(5) . . . . ? C13B Cr4 C11B C10B -79.6(3) . . . . ? C12B Cr4 C11B C10B -117.6(2) . . . . ? C123 Cr4 C11B C10B -124.1(9) . . . . ? C122 Cr4 C11B C10B 7.8(8) . . . . ? C9B Cr4 C11B C10B -37.02(18) . . . . ? C124 Cr4 C11B C10B -98.5(3) . . . . ? C121 Cr4 C11B C10B -20.7(4) . . . . ? C120 Cr4 C11B C10B -60.1(3) . . . . ? C10B C11B C12B C13B 0.0 . . . . ? Cr4 C11B C12B C13B -62.5(4) . . . . ? C10B C11B C12B Cr4 62.5(4) . . . . ? N07 Cr4 C12B C13B -108.0(6) . . . . ? N08 Cr4 C12B C13B 130.3(14) . . . . ? C123 Cr4 C12B C13B 122.5(8) . . . . ? C122 Cr4 C12B C13B 93.1(4) . . . . ? C9B Cr4 C12B C13B 38.02(17) . . . . ? C124 Cr4 C12B C13B -15.6(8) . . . . ? C121 Cr4 C12B C13B 53.4(4) . . . . ? C120 Cr4 C12B C13B 14.0(4) . . . . ? C11B Cr4 C12B C13B 116.5(2) . . . . ? C10B Cr4 C12B C13B 79.8(2) . . . . ? N07 Cr4 C12B C11B 135.5(5) . . . . ? N08 Cr4 C12B C11B 13.8(14) . . . . ? C13B Cr4 C12B C11B -116.5(2) . . . . ? C123 Cr4 C12B C11B 6.0(8) . . . . ? C122 Cr4 C12B C11B -23.4(4) . . . . ? C9B Cr4 C12B C11B -78.5(3) . . . . ? C124 Cr4 C12B C11B -132.1(8) . . . . ? C121 Cr4 C12B C11B -63.1(4) . . . . ? C120 Cr4 C12B C11B -102.5(4) . . . . ? C10B Cr4 C12B C11B -36.73(17) . . . . ? C11B C12B C13B C9B 0.0 . . . . ? Cr4 C12B C13B C9B -64.4(5) . . . . ? C11B C12B C13B Cr4 64.4(5) . . . . ? C10B C9B C13B C12B 0.0 . . . . ? Cr4 C9B C13B C12B 64.2(4) . . . . ? C10B C9B C13B Cr4 -64.2(4) . . . . ? N07 Cr4 C13B C12B 85.6(5) . . . . ? N08 Cr4 C13B C12B -159.4(5) . . . . ? C123 Cr4 C13B C12B -21.2(3) . . . . ? C122 Cr4 C13B C12B -63.2(3) . . . . ? C9B Cr4 C13B C12B -116.0(2) . . . . ? C124 Cr4 C13B C12B 17.3(8) . . . . ? C121 Cr4 C13B C12B -104.9(4) . . . . ? C120 Cr4 C13B C12B -143.0(10) . . . . ? C11B Cr4 C13B C12B -37.37(16) . . . . ? C10B Cr4 C13B C12B -78.8(2) . . . . ? N07 Cr4 C13B C9B -158.4(5) . . . . ? N08 Cr4 C13B C9B -43.4(6) . . . . ? C12B Cr4 C13B C9B 116.0(2) . . . . ? C123 Cr4 C13B C9B 94.8(4) . . . . ? C122 Cr4 C13B C9B 52.8(4) . . . . ? C124 Cr4 C13B C9B 133.3(9) . . . . ? C121 Cr4 C13B C9B 11.1(4) . . . . ? C120 Cr4 C13B C9B -27.0(9) . . . . ? C11B Cr4 C13B C9B 78.7(3) . . . . ? C10B Cr4 C13B C9B 37.25(16) . . . . ? N012 Cr6 C14B C15B 14.3(12) . . . . ? N011 Cr6 C14B C15B 148.1(4) . . . . ? C16B Cr6 C14B C15B -38.1(2) . . . . ? C17B Cr6 C14B C15B -80.3(3) . . . . ? C186 Cr6 C14B C15B -103.3(8) . . . . ? C185 Cr6 C14B C15B -62.0(4) . . . . ? C182 Cr6 C14B C15B 148(9) . . . . ? C18B Cr6 C14B C15B -117.1(3) . . . . ? C184 Cr6 C14B C15B -18.6(4) . . . . ? C183 Cr6 C14B C15B 21.9(6) . . . . ? N012 Cr6 C14B C18B 131.5(12) . . . . ? N011 Cr6 C14B C18B -94.7(4) . . . . ? C15B Cr6 C14B C18B 117.1(3) . . . . ? C16B Cr6 C14B C18B 79.0(3) . . . . ? C17B Cr6 C14B C18B 36.8(2) . . . . ? C186 Cr6 C14B C18B 13.8(7) . . . . ? C185 Cr6 C14B C18B 55.1(3) . . . . ? C182 Cr6 C14B C18B -95(9) . . . . ? C184 Cr6 C14B C18B 98.5(3) . . . . ? C183 Cr6 C14B C18B 139.0(6) . . . . ? C18B C14B C15B C16B 0.0 . . . . ? Cr6 C14B C15B C16B 63.4(5) . . . . ? C18B C14B C15B Cr6 -63.4(5) . . . . ? N012 Cr6 C15B C16B 69.3(4) . . . . ? N011 Cr6 C15B C16B -167.5(5) . . . . ? C14B Cr6 C15B C16B -116.3(3) . . . . ? C17B Cr6 C15B C16B -37.7(2) . . . . ? C186 Cr6 C15B C16B -73.2(5) . . . . ? C185 Cr6 C15B C16B -26.9(5) . . . . ? C182 Cr6 C15B C16B -119.2(8) . . . . ? C18B Cr6 C15B C16B -79.2(3) . . . . ? C184 Cr6 C15B C16B 22.3(8) . . . . ? C183 Cr6 C15B C16B 176(2) . . . . ? N012 Cr6 C15B C14B -174.4(5) . . . . ? N011 Cr6 C15B C14B -51.2(5) . . . . ? C16B Cr6 C15B C14B 116.3(3) . . . . ? C17B Cr6 C15B C14B 78.6(4) . . . . ? C186 Cr6 C15B C14B 43.1(6) . . . . ? C185 Cr6 C15B C14B 89.4(5) . . . . ? C182 Cr6 C15B C14B -3.0(8) . . . . ? C18B Cr6 C15B C14B 37.0(2) . . . . ? C184 Cr6 C15B C14B 138.6(8) . . . . ? C183 Cr6 C15B C14B -68(2) . . . . ? C14B C15B C16B C17B 0.0 . . . . ? Cr6 C15B C16B C17B 64.4(6) . . . . ? C14B C15B C16B Cr6 -64.4(6) . . . . ? N012 Cr6 C16B C17B 116.9(4) . . . . ? N011 Cr6 C16B C17B -31(3) . . . . ? C15B Cr6 C16B C17B -116.3(3) . . . . ? C14B Cr6 C16B C17B -78.6(4) . . . . ? C186 Cr6 C16B C17B -37.8(6) . . . . ? C185 Cr6 C16B C17B -6.2(9) . . . . ? C182 Cr6 C16B C17B -78.2(6) . . . . ? C18B Cr6 C16B C17B -36.93(19) . . . . ? C184 Cr6 C16B C17B -147.2(14) . . . . ? C183 Cr6 C16B C17B -117.5(6) . . . . ? N012 Cr6 C16B C15B -126.7(4) . . . . ? N011 Cr6 C16B C15B 85(3) . . . . ? C14B Cr6 C16B C15B 37.77(19) . . . . ? C17B Cr6 C16B C15B 116.3(3) . . . . ? C186 Cr6 C16B C15B 78.5(6) . . . . ? C185 Cr6 C16B C15B 110.2(9) . . . . ? C182 Cr6 C16B C15B 38.2(6) . . . . ? C18B Cr6 C16B C15B 79.4(3) . . . . ? C184 Cr6 C16B C15B -30.9(13) . . . . ? C183 Cr6 C16B C15B -1.1(7) . . . . ? C15B C16B C17B C18B 0.0 . . . . ? Cr6 C16B C17B C18B 63.1(6) . . . . ? C15B C16B C17B Cr6 -63.2(6) . . . . ? N012 Cr6 C17B C16B -77.9(5) . . . . ? N011 Cr6 C17B C16B 174.2(5) . . . . ? C15B Cr6 C17B C16B 38.1(2) . . . . ? C14B Cr6 C17B C16B 80.4(3) . . . . ? C186 Cr6 C17B C16B 106.5(8) . . . . ? C185 Cr6 C17B C16B 8.0(13) . . . . ? C182 Cr6 C17B C16B 83.4(6) . . . . ? C18B Cr6 C17B C16B 117.3(3) . . . . ? C184 Cr6 C17B C16B 11.8(5) . . . . ? C183 Cr6 C17B C16B 45.6(5) . . . . ? N012 Cr6 C17B C18B 164.8(5) . . . . ? N011 Cr6 C17B C18B 56.9(5) . . . . ? C15B Cr6 C17B C18B -79.2(4) . . . . ? C16B Cr6 C17B C18B -117.3(3) . . . . ? C14B Cr6 C17B C18B -36.8(3) . . . . ? C186 Cr6 C17B C18B -10.8(8) . . . . ? C185 Cr6 C17B C18B -109.3(13) . . . . ? C182 Cr6 C17B C18B -33.9(6) . . . . ? C184 Cr6 C17B C18B -105.5(5) . . . . ? C183 Cr6 C17B C18B -71.6(5) . . . . ? C16B C17B C18B C14B 0.0 . . . . ? Cr6 C17B C18B C14B 61.4(5) . . . . ? C16B C17B C18B Cr6 -61.4(5) . . . . ? C15B C14B C18B C17B 0.0 . . . . ? Cr6 C14B C18B C17B -61.5(6) . . . . ? C15B C14B C18B Cr6 61.5(6) . . . . ? N012 Cr6 C18B C17B -30.2(9) . . . . ? N011 Cr6 C18B C17B -141.7(4) . . . . ? C15B Cr6 C18B C17B 80.2(3) . . . . ? C16B Cr6 C18B C17B 37.5(2) . . . . ? C14B Cr6 C18B C17B 117.8(3) . . . . ? C186 Cr6 C18B C17B 43(3) . . . . ? C185 Cr6 C18B C17B 22.2(3) . . . . ? C182 Cr6 C18B C17B 123.7(8) . . . . ? C184 Cr6 C18B C17B 55.0(4) . . . . ? C183 Cr6 C18B C17B 94.1(4) . . . . ? N012 Cr6 C18B C14B -148.0(8) . . . . ? N011 Cr6 C18B C14B 100.5(4) . . . . ? C15B Cr6 C18B C14B -37.6(2) . . . . ? C16B Cr6 C18B C14B -80.3(3) . . . . ? C17B Cr6 C18B C14B -117.8(3) . . . . ? C186 Cr6 C18B C14B -75(3) . . . . ? C185 Cr6 C18B C14B -95.7(4) . . . . ? C182 Cr6 C18B C14B 5.9(8) . . . . ? C184 Cr6 C18B C14B -62.8(4) . . . . ? C183 Cr6 C18B C14B -23.7(4) . . . . ? C114 C113 C8B C7B 51.8(16) . . . . ? C112 C113 C8B C7B -115.0(13) . . . . ? C111 C113 C8B C7B 150(5) . . . . ? C114 C113 C8B C6B -73.7(13) . . . . ? C112 C113 C8B C6B 119.5(11) . . . . ? C111 C113 C8B C6B 25(3) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.92 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.326 _refine_diff_density_min -0.419 _refine_diff_density_rms 0.058 # Attachment '- mo_ks155_0m.cif' data_mo_ks155_0m _database_code_depnum_ccdc_archive 'CCDC 864745' #TrackingRef '- mo_ks155_0m.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H21 Cr I N2' _chemical_formula_weight 468.29 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' Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 10.0652(5) _cell_length_b 17.6932(9) _cell_length_c 20.9964(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3739.2(3) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9869 _cell_measurement_theta_min 3.012 _cell_measurement_theta_max 27.894 _exptl_crystal_description thin _exptl_crystal_colour black _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.025 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.664 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1856 _exptl_absorpt_coefficient_mu 2.266 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.794 _exptl_absorpt_correction_T_max 0.945 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 APEX II' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26941 _diffrn_reflns_av_R_equivalents 0.0224 _diffrn_reflns_av_sigmaI/netI 0.0155 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 27.90 _reflns_number_total 4465 _reflns_number_gt 3991 _reflns_threshold_expression >2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 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. ; _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^)+(0.0187P)^2^+3.0943P] 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 4465 _refine_ls_number_parameters 220 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0216 _refine_ls_R_factor_gt 0.0169 _refine_ls_wR_factor_ref 0.0440 _refine_ls_wR_factor_gt 0.0412 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.073 _refine_ls_shift/su_max 0.001 _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 C1 C 0.28457(16) 0.02671(9) 0.08163(8) 0.0147(3) Uani 1 1 d . . . H1 H 0.3493 -0.0102 0.0707 0.018 Uiso 1 1 calc R . . C2 C 0.15466(17) 0.00459(10) 0.08719(8) 0.0181(3) Uani 1 1 d . . . H2 H 0.1308 -0.0469 0.0812 0.022 Uiso 1 1 calc R . . C3 C 0.05660(17) 0.05890(10) 0.10189(8) 0.0179(3) Uani 1 1 d . . . H3 H -0.0340 0.0445 0.1057 0.021 Uiso 1 1 calc R . . C4 C 0.09385(16) 0.13257(10) 0.11055(8) 0.0164(3) Uani 1 1 d . . . H4 H 0.0289 0.1700 0.1195 0.020 Uiso 1 1 calc R . . C5 C 0.22968(16) 0.15274(9) 0.10613(8) 0.0131(3) Uani 1 1 d . . . C6 C 0.28298(16) 0.22418(9) 0.12058(8) 0.0140(3) Uani 1 1 d . . . H6 H 0.2284 0.2658 0.1320 0.017 Uiso 1 1 calc R . . C7 C 0.47865(15) 0.29055(9) 0.15141(7) 0.0114(3) Uani 1 1 d . . . C8 C 0.56041(15) 0.34227(8) 0.11899(8) 0.0116(3) Uani 1 1 d . . . C9 C 0.62841(16) 0.39652(9) 0.15443(8) 0.0144(3) Uani 1 1 d . . . H9 H 0.6848 0.4312 0.1329 0.017 Uiso 1 1 calc R . . C10 C 0.61645(16) 0.40166(9) 0.22041(8) 0.0166(3) Uani 1 1 d . . . C11 C 0.53308(16) 0.35053(10) 0.25122(8) 0.0167(3) Uani 1 1 d . . . H11 H 0.5230 0.3538 0.2961 0.020 Uiso 1 1 calc R . . C12 C 0.46381(16) 0.29448(9) 0.21789(8) 0.0142(3) Uani 1 1 d . . . C13 C 0.37873(18) 0.23977(10) 0.25511(8) 0.0196(3) Uani 1 1 d . . . H13A H 0.4088 0.2383 0.2995 0.029 Uiso 1 1 calc R . . H13B H 0.3863 0.1892 0.2364 0.029 Uiso 1 1 calc R . . H13C H 0.2858 0.2563 0.2536 0.029 Uiso 1 1 calc R . . C14 C 0.6924(2) 0.46039(11) 0.25771(9) 0.0266(4) Uani 1 1 d . . . H14A H 0.7878 0.4499 0.2548 0.040 Uiso 1 1 calc R . . H14B H 0.6648 0.4588 0.3024 0.040 Uiso 1 1 calc R . . H14C H 0.6740 0.5106 0.2401 0.040 Uiso 1 1 calc R . . C15 C 0.57316(18) 0.34113(9) 0.04752(8) 0.0145(3) Uani 1 1 d . . . H15A H 0.6077 0.3899 0.0328 0.022 Uiso 1 1 calc R . . H15B H 0.4858 0.3321 0.0284 0.022 Uiso 1 1 calc R . . H15C H 0.6343 0.3007 0.0349 0.022 Uiso 1 1 calc R . . C16 C 0.72187(16) 0.11703(11) 0.05989(9) 0.0193(4) Uani 1 1 d . . . H16 H 0.7638 0.1287 0.0206 0.023 Uiso 1 1 calc R . . C17 C 0.71322(16) 0.16510(9) 0.11323(9) 0.0176(3) Uani 1 1 d . . . H17 H 0.7484 0.2148 0.1161 0.021 Uiso 1 1 calc R . . C18 C 0.64285(17) 0.12639(10) 0.16186(9) 0.0184(3) Uani 1 1 d . . . H18 H 0.6221 0.1455 0.2029 0.022 Uiso 1 1 calc R . . C19 C 0.60898(17) 0.05382(10) 0.13798(9) 0.0187(3) Uani 1 1 d . . . H19 H 0.5620 0.0157 0.1605 0.022 Uiso 1 1 calc R . . C20 C 0.65698(17) 0.04793(10) 0.07517(9) 0.0192(3) Uani 1 1 d . . . H20 H 0.6477 0.0054 0.0479 0.023 Uiso 1 1 calc R . . N001 N 0.32492(13) 0.09934(7) 0.09116(6) 0.0119(3) Uani 1 1 d . . . N002 N 0.41597(13) 0.22992(7) 0.11721(6) 0.0115(3) Uani 1 1 d . . . Cr01 Cr 0.50650(2) 0.141976(14) 0.079710(12) 0.01013(6) Uani 1 1 d . . . I001 I 0.466477(10) 0.162565(6) -0.045601(5) 0.01385(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0160(8) 0.0132(7) 0.0149(8) 0.0014(6) -0.0017(6) -0.0011(6) C2 0.0186(8) 0.0155(8) 0.0203(8) 0.0022(6) -0.0028(7) -0.0055(6) C3 0.0126(7) 0.0228(9) 0.0183(8) 0.0053(7) -0.0004(6) -0.0046(6) C4 0.0125(7) 0.0191(8) 0.0175(8) 0.0032(6) 0.0001(6) 0.0001(6) C5 0.0119(7) 0.0145(8) 0.0129(7) 0.0021(6) -0.0005(6) -0.0003(6) C6 0.0136(7) 0.0135(7) 0.0148(8) 0.0011(6) 0.0006(6) 0.0010(6) C7 0.0117(7) 0.0093(7) 0.0133(7) -0.0002(6) -0.0009(6) 0.0018(5) C8 0.0114(7) 0.0105(7) 0.0128(7) 0.0008(6) 0.0008(6) 0.0027(5) C9 0.0140(7) 0.0113(7) 0.0179(8) -0.0001(6) 0.0016(6) -0.0005(6) C10 0.0153(7) 0.0164(8) 0.0181(8) -0.0049(6) -0.0004(6) 0.0006(6) C11 0.0166(8) 0.0205(8) 0.0130(7) -0.0021(6) 0.0006(6) 0.0015(6) C12 0.0130(7) 0.0151(8) 0.0145(8) 0.0017(6) 0.0022(6) 0.0014(6) C13 0.0211(8) 0.0239(9) 0.0139(8) 0.0057(7) 0.0030(7) -0.0030(7) C14 0.0275(10) 0.0294(10) 0.0229(10) -0.0114(8) 0.0020(8) -0.0080(8) C15 0.0168(8) 0.0138(7) 0.0129(7) 0.0012(6) 0.0016(6) -0.0010(6) C16 0.0104(7) 0.0248(9) 0.0227(9) 0.0024(7) -0.0008(6) 0.0036(7) C17 0.0117(7) 0.0149(8) 0.0261(9) 0.0011(7) -0.0067(7) -0.0009(6) C18 0.0167(8) 0.0200(9) 0.0184(8) -0.0012(7) -0.0062(6) 0.0052(6) C19 0.0149(8) 0.0151(8) 0.0262(9) 0.0072(7) -0.0057(7) 0.0009(6) C20 0.0164(8) 0.0151(8) 0.0262(9) -0.0043(7) -0.0059(7) 0.0061(6) N001 0.0121(6) 0.0115(6) 0.0121(6) 0.0018(5) -0.0013(5) -0.0010(5) N002 0.0123(6) 0.0097(6) 0.0126(6) 0.0016(5) -0.0001(5) -0.0007(5) Cr01 0.00861(11) 0.00923(11) 0.01256(12) 0.00027(9) -0.00063(9) 0.00006(9) I001 0.01529(6) 0.01390(6) 0.01234(6) 0.00008(4) -0.00053(4) -0.00097(4) _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 C1 N001 1.362(2) . ? C1 C2 1.370(2) . ? C1 H1 0.9500 . ? C2 C3 1.412(2) . ? C2 H2 0.9500 . ? C3 C4 1.368(2) . ? C3 H3 0.9500 . ? C4 C5 1.416(2) . ? C4 H4 0.9500 . ? C5 N001 1.382(2) . ? C5 C6 1.406(2) . ? C6 N002 1.344(2) . ? C6 H6 0.9500 . ? C7 C12 1.405(2) . ? C7 C8 1.406(2) . ? C7 N002 1.437(2) . ? C8 C9 1.394(2) . ? C8 C15 1.506(2) . ? C9 C10 1.394(2) . ? C9 H9 0.9500 . ? C10 C11 1.393(2) . ? C10 C14 1.509(2) . ? C11 C12 1.400(2) . ? C11 H11 0.9500 . ? C12 C13 1.510(2) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C17 1.409(3) . ? C16 C20 1.423(3) . ? C16 Cr01 2.2510(17) . ? C16 H16 0.9500 . ? C17 C18 1.419(3) . ? C17 Cr01 2.2343(16) . ? C17 H17 0.9500 . ? C18 C19 1.420(2) . ? C18 Cr01 2.2214(17) . ? C18 H18 0.9500 . ? C19 C20 1.408(3) . ? C19 Cr01 2.2346(16) . ? C19 H19 0.9500 . ? C20 Cr01 2.2521(17) . ? C20 H20 0.9500 . ? N001 Cr01 1.9918(13) . ? N002 Cr01 1.9676(13) . ? Cr01 I001 2.6866(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N001 C1 C2 122.79(16) . . ? N001 C1 H1 118.6 . . ? C2 C1 H1 118.6 . . ? C1 C2 C3 119.44(16) . . ? C1 C2 H2 120.3 . . ? C3 C2 H2 120.3 . . ? C4 C3 C2 119.07(15) . . ? C4 C3 H3 120.5 . . ? C2 C3 H3 120.5 . . ? C3 C4 C5 119.73(16) . . ? C3 C4 H4 120.1 . . ? C5 C4 H4 120.1 . . ? N001 C5 C6 113.51(14) . . ? N001 C5 C4 120.81(15) . . ? C6 C5 C4 125.50(15) . . ? N002 C6 C5 115.88(14) . . ? N002 C6 H6 122.1 . . ? C5 C6 H6 122.1 . . ? C12 C7 C8 120.70(15) . . ? C12 C7 N002 119.12(14) . . ? C8 C7 N002 120.06(14) . . ? C9 C8 C7 118.49(15) . . ? C9 C8 C15 119.94(14) . . ? C7 C8 C15 121.56(14) . . ? C10 C9 C8 122.22(15) . . ? C10 C9 H9 118.9 . . ? C8 C9 H9 118.9 . . ? C11 C10 C9 118.11(15) . . ? C11 C10 C14 120.76(16) . . ? C9 C10 C14 121.13(16) . . ? C10 C11 C12 121.86(16) . . ? C10 C11 H11 119.1 . . ? C12 C11 H11 119.1 . . ? C11 C12 C7 118.61(15) . . ? C11 C12 C13 118.53(15) . . ? C7 C12 C13 122.85(15) . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C10 C14 H14A 109.5 . . ? C10 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C10 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C8 C15 H15A 109.5 . . ? C8 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C8 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 C20 108.13(16) . . ? C17 C16 Cr01 71.05(10) . . ? C20 C16 Cr01 71.62(10) . . ? C17 C16 H16 125.9 . . ? C20 C16 H16 125.9 . . ? Cr01 C16 H16 123.0 . . ? C16 C17 C18 108.15(15) . . ? C16 C17 Cr01 72.34(10) . . ? C18 C17 Cr01 70.94(9) . . ? C16 C17 H17 125.9 . . ? C18 C17 H17 125.9 . . ? Cr01 C17 H17 122.5 . . ? C17 C18 C19 107.60(16) . . ? C17 C18 Cr01 71.93(10) . . ? C19 C18 Cr01 71.93(10) . . ? C17 C18 H18 126.2 . . ? C19 C18 H18 126.2 . . ? Cr01 C18 H18 121.7 . . ? C20 C19 C18 108.37(16) . . ? C20 C19 Cr01 72.38(10) . . ? C18 C19 Cr01 70.91(9) . . ? C20 C19 H19 125.8 . . ? C18 C19 H19 125.8 . . ? Cr01 C19 H19 122.6 . . ? C19 C20 C16 107.76(15) . . ? C19 C20 Cr01 71.03(10) . . ? C16 C20 Cr01 71.54(10) . . ? C19 C20 H20 126.1 . . ? C16 C20 H20 126.1 . . ? Cr01 C20 H20 123.0 . . ? C1 N001 C5 118.13(14) . . ? C1 N001 Cr01 127.81(11) . . ? C5 N001 Cr01 113.88(10) . . ? C6 N002 C7 117.87(13) . . ? C6 N002 Cr01 114.98(11) . . ? C7 N002 Cr01 125.95(10) . . ? N002 Cr01 N001 80.00(5) . . ? N002 Cr01 C18 94.22(6) . . ? N001 Cr01 C18 115.23(6) . . ? N002 Cr01 C17 99.23(6) . . ? N001 Cr01 C17 152.36(6) . . ? C18 Cr01 C17 37.13(7) . . ? N002 Cr01 C19 123.14(6) . . ? N001 Cr01 C19 95.34(6) . . ? C18 Cr01 C19 37.16(6) . . ? C17 Cr01 C19 61.67(6) . . ? N002 Cr01 C16 132.45(6) . . ? N001 Cr01 C16 146.27(6) . . ? C18 Cr01 C16 61.59(7) . . ? C17 Cr01 C16 36.61(7) . . ? C19 Cr01 C16 61.30(7) . . ? N002 Cr01 C20 155.88(6) . . ? N001 Cr01 C20 110.02(6) . . ? C18 Cr01 C20 61.68(6) . . ? C17 Cr01 C20 61.46(6) . . ? C19 Cr01 C20 36.58(7) . . ? C16 Cr01 C20 36.84(7) . . ? N002 Cr01 I001 102.43(4) . . ? N001 Cr01 I001 91.83(4) . . ? C18 Cr01 I001 150.44(5) . . ? C17 Cr01 I001 115.04(5) . . ? C19 Cr01 I001 134.43(5) . . ? C16 Cr01 I001 89.42(5) . . ? C20 Cr01 I001 99.18(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N001 C1 C2 C3 1.6(3) . . . . ? C1 C2 C3 C4 -0.3(3) . . . . ? C2 C3 C4 C5 -1.4(3) . . . . ? C3 C4 C5 N001 2.1(3) . . . . ? C3 C4 C5 C6 -172.80(16) . . . . ? N001 C5 C6 N002 0.5(2) . . . . ? C4 C5 C6 N002 175.73(15) . . . . ? C12 C7 C8 C9 1.3(2) . . . . ? N002 C7 C8 C9 -174.72(14) . . . . ? C12 C7 C8 C15 -177.37(14) . . . . ? N002 C7 C8 C15 6.6(2) . . . . ? C7 C8 C9 C10 -0.9(2) . . . . ? C15 C8 C9 C10 177.76(15) . . . . ? C8 C9 C10 C11 -0.1(2) . . . . ? C8 C9 C10 C14 179.29(16) . . . . ? C9 C10 C11 C12 0.9(2) . . . . ? C14 C10 C11 C12 -178.57(16) . . . . ? C10 C11 C12 C7 -0.5(2) . . . . ? C10 C11 C12 C13 178.15(16) . . . . ? C8 C7 C12 C11 -0.6(2) . . . . ? N002 C7 C12 C11 175.44(14) . . . . ? C8 C7 C12 C13 -179.19(15) . . . . ? N002 C7 C12 C13 -3.2(2) . . . . ? C20 C16 C17 C18 -0.12(19) . . . . ? Cr01 C16 C17 C18 62.29(11) . . . . ? C20 C16 C17 Cr01 -62.41(12) . . . . ? C16 C17 C18 C19 0.34(19) . . . . ? Cr01 C17 C18 C19 63.53(11) . . . . ? C16 C17 C18 Cr01 -63.19(12) . . . . ? C17 C18 C19 C20 -0.42(19) . . . . ? Cr01 C18 C19 C20 63.10(12) . . . . ? C17 C18 C19 Cr01 -63.53(11) . . . . ? C18 C19 C20 C16 0.35(19) . . . . ? Cr01 C19 C20 C16 62.51(12) . . . . ? C18 C19 C20 Cr01 -62.16(11) . . . . ? C17 C16 C20 C19 -0.14(19) . . . . ? Cr01 C16 C20 C19 -62.18(12) . . . . ? C17 C16 C20 Cr01 62.04(12) . . . . ? C2 C1 N001 C5 -1.0(2) . . . . ? C2 C1 N001 Cr01 -175.79(13) . . . . ? C6 C5 N001 C1 174.59(14) . . . . ? C4 C5 N001 C1 -0.8(2) . . . . ? C6 C5 N001 Cr01 -9.89(17) . . . . ? C4 C5 N001 Cr01 174.67(12) . . . . ? C5 C6 N002 C7 -158.97(14) . . . . ? C5 C6 N002 Cr01 9.27(18) . . . . ? C12 C7 N002 C6 60.4(2) . . . . ? C8 C7 N002 C6 -123.58(16) . . . . ? C12 C7 N002 Cr01 -106.44(15) . . . . ? C8 C7 N002 Cr01 69.62(18) . . . . ? C6 N002 Cr01 N001 -11.30(11) . . . . ? C7 N002 Cr01 N001 155.83(13) . . . . ? C6 N002 Cr01 C18 -126.20(12) . . . . ? C7 N002 Cr01 C18 40.94(13) . . . . ? C6 N002 Cr01 C17 -163.27(12) . . . . ? C7 N002 Cr01 C17 3.87(13) . . . . ? C6 N002 Cr01 C19 -101.18(12) . . . . ? C7 N002 Cr01 C19 65.96(14) . . . . ? C6 N002 Cr01 C16 179.19(11) . . . . ? C7 N002 Cr01 C16 -13.67(16) . . . . ? C6 N002 Cr01 C20 -128.49(16) . . . . ? C7 N002 Cr01 C20 38.6(2) . . . . ? C6 N002 Cr01 I001 78.38(11) . . . . ? C7 N002 Cr01 I001 -114.49(12) . . . . ? C1 N001 Cr01 N002 -173.53(14) . . . . ? C5 N001 Cr01 N002 11.48(11) . . . . ? C1 N001 Cr01 C18 -83.56(14) . . . . ? C5 N001 Cr01 C18 101.45(12) . . . . ? C1 N001 Cr01 C17 -82.70(19) . . . . ? C5 N001 Cr01 C17 102.30(15) . . . . ? C1 N001 Cr01 C19 -50.77(14) . . . . ? C5 N001 Cr01 C19 134.23(12) . . . . ? C1 N001 Cr01 C16 -7.5(2) . . . . ? C5 N001 Cr01 C16 177.47(11) . . . . ? C1 N001 Cr01 C20 -16.29(15) . . . . ? C5 N001 Cr01 C20 168.71(11) . . . . ? C1 N001 Cr01 I001 84.17(13) . . . . ? C5 N001 Cr01 I001 -90.82(11) . . . . ? C17 C18 Cr01 N002 -99.73(10) . . . . ? C19 C18 Cr01 N002 144.11(11) . . . . ? C17 C18 Cr01 N001 179.35(9) . . . . ? C19 C18 Cr01 N001 63.18(12) . . . . ? C19 C18 Cr01 C17 -116.16(15) . . . . ? C17 C18 Cr01 C19 116.16(15) . . . . ? C17 C18 Cr01 C16 37.12(10) . . . . ? C19 C18 Cr01 C16 -79.04(11) . . . . ? C17 C18 Cr01 C20 79.21(11) . . . . ? C19 C18 Cr01 C20 -36.96(10) . . . . ? C17 C18 Cr01 I001 24.86(16) . . . . ? C19 C18 Cr01 I001 -91.30(13) . . . . ? C16 C17 Cr01 N002 -158.11(10) . . . . ? C18 C17 Cr01 N002 84.77(10) . . . . ? C16 C17 Cr01 N001 115.84(15) . . . . ? C18 C17 Cr01 N001 -1.28(18) . . . . ? C16 C17 Cr01 C18 117.12(15) . . . . ? C16 C17 Cr01 C19 79.10(11) . . . . ? C18 C17 Cr01 C19 -38.02(10) . . . . ? C18 C17 Cr01 C16 -117.12(15) . . . . ? C16 C17 Cr01 C20 37.28(10) . . . . ? C18 C17 Cr01 C20 -79.84(11) . . . . ? C16 C17 Cr01 I001 -49.65(11) . . . . ? C18 C17 Cr01 I001 -166.77(8) . . . . ? C20 C19 Cr01 N002 -161.66(10) . . . . ? C18 C19 Cr01 N002 -44.29(12) . . . . ? C20 C19 Cr01 N001 116.81(10) . . . . ? C18 C19 Cr01 N001 -125.82(11) . . . . ? C20 C19 Cr01 C18 -117.37(15) . . . . ? C20 C19 Cr01 C17 -79.38(11) . . . . ? C18 C19 Cr01 C17 37.99(10) . . . . ? C20 C19 Cr01 C16 -37.50(10) . . . . ? C18 C19 Cr01 C16 79.88(11) . . . . ? C18 C19 Cr01 C20 117.37(15) . . . . ? C20 C19 Cr01 I001 18.95(13) . . . . ? C18 C19 Cr01 I001 136.33(9) . . . . ? C17 C16 Cr01 N002 29.92(14) . . . . ? C20 C16 Cr01 N002 147.35(10) . . . . ? C17 C16 Cr01 N001 -131.23(12) . . . . ? C20 C16 Cr01 N001 -13.80(17) . . . . ? C17 C16 Cr01 C18 -37.65(10) . . . . ? C20 C16 Cr01 C18 79.78(11) . . . . ? C20 C16 Cr01 C17 117.43(15) . . . . ? C17 C16 Cr01 C19 -80.19(11) . . . . ? C20 C16 Cr01 C19 37.24(10) . . . . ? C17 C16 Cr01 C20 -117.43(15) . . . . ? C17 C16 Cr01 I001 136.33(10) . . . . ? C20 C16 Cr01 I001 -106.24(10) . . . . ? C19 C20 Cr01 N002 40.1(2) . . . . ? C16 C20 Cr01 N002 -76.91(19) . . . . ? C19 C20 Cr01 N001 -71.05(11) . . . . ? C16 C20 Cr01 N001 171.90(10) . . . . ? C19 C20 Cr01 C18 37.54(10) . . . . ? C16 C20 Cr01 C18 -79.51(11) . . . . ? C19 C20 Cr01 C17 80.00(11) . . . . ? C16 C20 Cr01 C17 -37.05(10) . . . . ? C16 C20 Cr01 C19 -117.05(15) . . . . ? C19 C20 Cr01 C16 117.05(15) . . . . ? C19 C20 Cr01 I001 -166.41(9) . . . . ? C16 C20 Cr01 I001 76.54(10) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.90 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.556 _refine_diff_density_min -0.371 _refine_diff_density_rms 0.067 # Attachment '- mo_ks175_0m.cif' data_mo_ks175_0m _database_code_depnum_ccdc_archive 'CCDC 864746' #TrackingRef '- mo_ks175_0m.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C29 H32 Cr N2 O' _chemical_formula_weight 476.57 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' Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.2157(7) _cell_length_b 8.8464(8) _cell_length_c 16.8445(15) _cell_angle_alpha 89.077(2) _cell_angle_beta 89.842(2) _cell_angle_gamma 77.669(2) _cell_volume 1195.85(18) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9968 _cell_measurement_theta_min 2.419 _cell_measurement_theta_max 30.168 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.324 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 504 _exptl_absorpt_coefficient_mu 0.503 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.877 _exptl_absorpt_correction_T_max 0.927 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 APEX II' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 33519 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_av_sigmaI/netI 0.0294 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.36 _diffrn_reflns_theta_max 30.19 _reflns_number_total 7055 _reflns_number_gt 5876 _reflns_threshold_expression >2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 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. ; _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^)+(0.0370P)^2^+0.6664P] 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 7055 _refine_ls_number_parameters 301 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0458 _refine_ls_R_factor_gt 0.0337 _refine_ls_wR_factor_ref 0.0867 _refine_ls_wR_factor_gt 0.0811 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.053 _refine_ls_shift/su_max 0.002 _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 C1 C 0.39862(17) 0.55919(15) 0.79803(8) 0.0133(2) Uani 1 1 d . . . H1 H 0.3350 0.6574 0.8129 0.016 Uiso 1 1 calc R . . C2 C 0.53754(16) 0.48175(15) 0.84184(8) 0.0124(2) Uani 1 1 d . . . C3 C 0.60074(18) 0.53736(16) 0.91098(8) 0.0173(3) Uani 1 1 d . . . H3 H 0.5451 0.6327 0.9330 0.021 Uiso 1 1 calc R . . C4 C 0.74254(19) 0.45337(17) 0.94610(9) 0.0199(3) Uani 1 1 d . . . H4 H 0.7861 0.4895 0.9926 0.024 Uiso 1 1 calc R . . C5 C 0.82278(18) 0.31194(17) 0.91187(9) 0.0177(3) Uani 1 1 d . . . H5 H 0.9221 0.2527 0.9349 0.021 Uiso 1 1 calc R . . C6 C 0.75692(17) 0.26082(16) 0.84559(8) 0.0146(2) Uani 1 1 d . . . H6 H 0.8121 0.1654 0.8235 0.018 Uiso 1 1 calc R . . C7 C 0.24858(16) 0.57090(14) 0.67644(8) 0.0120(2) Uani 1 1 d . . . C8 C 0.09108(17) 0.53599(15) 0.66639(8) 0.0132(2) Uani 1 1 d . . . C9 C -0.01110(17) 0.61179(15) 0.60566(8) 0.0148(3) Uani 1 1 d . . . H9 H -0.1173 0.5880 0.5980 0.018 Uiso 1 1 calc R . . C10 C 0.03773(17) 0.72164(15) 0.55579(8) 0.0144(2) Uani 1 1 d . . . C11 C 0.19223(17) 0.75741(15) 0.56906(8) 0.0137(2) Uani 1 1 d . . . H11 H 0.2260 0.8336 0.5363 0.016 Uiso 1 1 calc R . . C12 C 0.29926(16) 0.68457(15) 0.62914(8) 0.0127(2) Uani 1 1 d . . . C13 C 0.03093(18) 0.42599(17) 0.72251(9) 0.0187(3) Uani 1 1 d . . . H13A H -0.0816 0.4171 0.7072 0.028 Uiso 1 1 calc R . . H13B H 0.0289 0.4651 0.7767 0.028 Uiso 1 1 calc R . . H13C H 0.1063 0.3240 0.7202 0.028 Uiso 1 1 calc R . . C14 C -0.07638(18) 0.79966(17) 0.49050(9) 0.0185(3) Uani 1 1 d . . . H14A H -0.0265 0.8781 0.4639 0.028 Uiso 1 1 calc R . . H14B H -0.1842 0.8493 0.5132 0.028 Uiso 1 1 calc R . . H14C H -0.0927 0.7224 0.4520 0.028 Uiso 1 1 calc R . . C15 C 0.46258(17) 0.73224(16) 0.64246(9) 0.0157(3) Uani 1 1 d . . . H15A H 0.5021 0.7682 0.5921 0.024 Uiso 1 1 calc R . . H15B H 0.5450 0.6435 0.6630 0.024 Uiso 1 1 calc R . . H15C H 0.4467 0.8160 0.6810 0.024 Uiso 1 1 calc R . . C16 C 0.34292(16) 0.09029(15) 0.84524(8) 0.0120(2) Uani 1 1 d . . . C17 C 0.29503(18) 0.22226(16) 0.90460(8) 0.0172(3) Uani 1 1 d . . . H17A H 0.3862 0.2773 0.9088 0.026 Uiso 1 1 calc R . . H17B H 0.2743 0.1794 0.9568 0.026 Uiso 1 1 calc R . . H17C H 0.1940 0.2943 0.8862 0.026 Uiso 1 1 calc R . . C18 C 0.50009(18) -0.02439(17) 0.87492(9) 0.0188(3) Uani 1 1 d . . . H18A H 0.5306 -0.1086 0.8370 0.028 Uiso 1 1 calc R . . H18B H 0.4776 -0.0671 0.9269 0.028 Uiso 1 1 calc R . . H18C H 0.5920 0.0296 0.8798 0.028 Uiso 1 1 calc R . . C19 C 0.20160(16) 0.00178(15) 0.83770(8) 0.0126(2) Uani 1 1 d . . . C20 C 0.13942(18) -0.06545(16) 0.90379(8) 0.0164(3) Uani 1 1 d . . . H20 H 0.1819 -0.0530 0.9551 0.020 Uiso 1 1 calc R . . C21 C 0.01620(19) -0.15032(17) 0.89535(9) 0.0191(3) Uani 1 1 d . . . H21 H -0.0255 -0.1939 0.9410 0.023 Uiso 1 1 calc R . . C22 C -0.04651(18) -0.17196(16) 0.82081(9) 0.0177(3) Uani 1 1 d . . . H22 H -0.1300 -0.2305 0.8151 0.021 Uiso 1 1 calc R . . C23 C 0.01486(17) -0.10666(15) 0.75488(8) 0.0156(3) Uani 1 1 d . . . H23 H -0.0264 -0.1212 0.7036 0.019 Uiso 1 1 calc R . . C24 C 0.13662(17) -0.01980(15) 0.76333(8) 0.0136(2) Uani 1 1 d . . . H24 H 0.1760 0.0255 0.7176 0.016 Uiso 1 1 calc R . . C25 C 0.73267(17) 0.18825(16) 0.64587(8) 0.0159(3) Uani 1 1 d . . . H25 H 0.8409 0.1775 0.6679 0.019 Uiso 1 1 calc R . . C26 C 0.63853(17) 0.07250(16) 0.64443(8) 0.0148(3) Uani 1 1 d . . . H26 H 0.6714 -0.0294 0.6660 0.018 Uiso 1 1 calc R . . C27 C 0.48572(17) 0.13539(16) 0.60505(8) 0.0151(3) Uani 1 1 d . . . H27 H 0.3987 0.0826 0.5953 0.018 Uiso 1 1 calc R . . C28 C 0.48576(18) 0.28968(16) 0.58304(8) 0.0170(3) Uani 1 1 d . . . H28 H 0.3989 0.3590 0.5557 0.020 Uiso 1 1 calc R . . C29 C 0.63795(18) 0.32357(17) 0.60871(8) 0.0174(3) Uani 1 1 d . . . H29 H 0.6707 0.4197 0.6022 0.021 Uiso 1 1 calc R . . N001 N 0.36170(14) 0.48540(12) 0.73392(7) 0.0114(2) Uani 1 1 d . . . N002 N 0.61523(14) 0.34112(13) 0.80977(7) 0.0115(2) Uani 1 1 d . . . O001 O 0.37256(13) 0.14716(11) 0.76969(6) 0.01574(19) Uani 1 1 d . . . Cr01 Cr 0.49696(3) 0.27497(2) 0.718100(12) 0.01006(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0147(6) 0.0106(5) 0.0144(6) -0.0008(4) -0.0009(5) -0.0022(5) C2 0.0140(6) 0.0109(5) 0.0127(6) -0.0001(4) -0.0003(4) -0.0038(5) C3 0.0230(7) 0.0144(6) 0.0147(6) -0.0027(5) -0.0025(5) -0.0040(5) C4 0.0228(7) 0.0218(7) 0.0161(7) -0.0020(5) -0.0064(5) -0.0067(6) C5 0.0156(6) 0.0200(7) 0.0171(7) 0.0021(5) -0.0046(5) -0.0028(5) C6 0.0131(6) 0.0151(6) 0.0150(6) 0.0001(5) -0.0004(5) -0.0016(5) C7 0.0128(6) 0.0096(5) 0.0128(6) -0.0003(4) -0.0026(4) -0.0004(4) C8 0.0137(6) 0.0098(5) 0.0161(6) 0.0000(5) -0.0021(5) -0.0028(5) C9 0.0132(6) 0.0133(6) 0.0180(6) -0.0011(5) -0.0044(5) -0.0030(5) C10 0.0166(6) 0.0129(6) 0.0127(6) -0.0020(5) -0.0030(5) -0.0005(5) C11 0.0169(6) 0.0114(6) 0.0122(6) 0.0001(4) 0.0005(5) -0.0016(5) C12 0.0137(6) 0.0100(5) 0.0142(6) -0.0010(4) -0.0003(4) -0.0025(5) C13 0.0155(6) 0.0171(6) 0.0250(7) 0.0063(5) -0.0032(5) -0.0069(5) C14 0.0190(7) 0.0186(6) 0.0162(7) 0.0008(5) -0.0059(5) -0.0006(5) C15 0.0136(6) 0.0145(6) 0.0196(7) 0.0025(5) -0.0011(5) -0.0048(5) C16 0.0128(6) 0.0120(6) 0.0117(6) 0.0005(4) -0.0001(4) -0.0035(5) C17 0.0198(7) 0.0164(6) 0.0169(6) -0.0037(5) 0.0023(5) -0.0071(5) C18 0.0156(6) 0.0173(6) 0.0237(7) 0.0039(5) -0.0036(5) -0.0041(5) C19 0.0116(6) 0.0099(5) 0.0160(6) 0.0001(4) 0.0008(4) -0.0013(4) C20 0.0180(6) 0.0178(6) 0.0141(6) 0.0001(5) 0.0003(5) -0.0058(5) C21 0.0199(7) 0.0199(7) 0.0188(7) 0.0022(5) 0.0033(5) -0.0076(5) C22 0.0149(6) 0.0155(6) 0.0237(7) -0.0028(5) 0.0011(5) -0.0054(5) C23 0.0152(6) 0.0130(6) 0.0178(6) -0.0029(5) -0.0019(5) -0.0006(5) C24 0.0145(6) 0.0109(6) 0.0146(6) -0.0009(5) 0.0007(5) -0.0009(5) C25 0.0130(6) 0.0195(6) 0.0153(6) -0.0042(5) 0.0022(5) -0.0035(5) C26 0.0156(6) 0.0133(6) 0.0148(6) -0.0023(5) 0.0000(5) -0.0009(5) C27 0.0160(6) 0.0167(6) 0.0130(6) -0.0032(5) -0.0012(5) -0.0038(5) C28 0.0215(7) 0.0173(6) 0.0108(6) -0.0005(5) -0.0005(5) -0.0015(5) C29 0.0230(7) 0.0165(6) 0.0142(6) -0.0013(5) 0.0050(5) -0.0078(5) N001 0.0107(5) 0.0103(5) 0.0133(5) 0.0011(4) -0.0015(4) -0.0027(4) N002 0.0112(5) 0.0108(5) 0.0126(5) -0.0002(4) -0.0012(4) -0.0029(4) O001 0.0196(5) 0.0171(5) 0.0128(5) 0.0019(4) 0.0004(4) -0.0092(4) Cr01 0.01117(10) 0.00907(9) 0.01006(10) -0.00025(7) -0.00111(7) -0.00240(7) _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 C1 N001 1.3393(17) . ? C1 C2 1.4039(18) . ? C1 H1 0.9500 . ? C2 N002 1.3884(17) . ? C2 C3 1.4137(19) . ? C3 C4 1.371(2) . ? C3 H3 0.9500 . ? C4 C5 1.415(2) . ? C4 H4 0.9500 . ? C5 C6 1.3667(19) . ? C5 H5 0.9500 . ? C6 N002 1.3641(16) . ? C6 H6 0.9500 . ? C7 C12 1.4037(18) . ? C7 C8 1.4042(18) . ? C7 N001 1.4333(16) . ? C8 C9 1.3939(18) . ? C8 C13 1.5026(19) . ? C9 C10 1.3963(19) . ? C9 H9 0.9500 . ? C10 C11 1.3917(19) . ? C10 C14 1.5065(18) . ? C11 C12 1.3979(18) . ? C11 H11 0.9500 . ? C12 C15 1.5083(19) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 O001 1.4006(15) . ? C16 C17 1.5353(19) . ? C16 C19 1.5393(18) . ? C16 C18 1.5409(18) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C24 1.3949(19) . ? C19 C20 1.3998(19) . ? C20 C21 1.392(2) . ? C20 H20 0.9500 . ? C21 C22 1.390(2) . ? C21 H21 0.9500 . ? C22 C23 1.386(2) . ? C22 H22 0.9500 . ? C23 C24 1.3943(19) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.409(2) . ? C25 C29 1.418(2) . ? C25 Cr01 2.2807(14) . ? C25 H25 0.9500 . ? C26 C27 1.4214(19) . ? C26 Cr01 2.2966(14) . ? C26 H26 0.9500 . ? C27 C28 1.4087(19) . ? C27 Cr01 2.2990(14) . ? C27 H27 0.9500 . ? C28 C29 1.417(2) . ? C28 Cr01 2.2776(14) . ? C28 H28 0.9500 . ? C29 Cr01 2.2577(14) . ? C29 H29 0.9500 . ? N001 Cr01 1.9754(11) . ? N002 Cr01 1.9877(11) . ? O001 Cr01 1.8802(10) . ? 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 N001 C1 C2 115.54(12) . . ? N001 C1 H1 122.2 . . ? C2 C1 H1 122.2 . . ? N002 C2 C1 113.47(11) . . ? N002 C2 C3 120.87(12) . . ? C1 C2 C3 125.65(12) . . ? C4 C3 C2 119.82(13) . . ? C4 C3 H3 120.1 . . ? C2 C3 H3 120.1 . . ? C3 C4 C5 118.82(13) . . ? C3 C4 H4 120.6 . . ? C5 C4 H4 120.6 . . ? C6 C5 C4 119.75(13) . . ? C6 C5 H5 120.1 . . ? C4 C5 H5 120.1 . . ? N002 C6 C5 122.75(13) . . ? N002 C6 H6 118.6 . . ? C5 C6 H6 118.6 . . ? C12 C7 C8 121.02(11) . . ? C12 C7 N001 119.42(12) . . ? C8 C7 N001 119.52(11) . . ? C9 C8 C7 118.36(12) . . ? C9 C8 C13 120.89(12) . . ? C7 C8 C13 120.67(12) . . ? C8 C9 C10 122.06(13) . . ? C8 C9 H9 119.0 . . ? C10 C9 H9 119.0 . . ? C11 C10 C9 118.12(12) . . ? C11 C10 C14 121.69(12) . . ? C9 C10 C14 120.18(13) . . ? C10 C11 C12 121.97(12) . . ? C10 C11 H11 119.0 . . ? C12 C11 H11 119.0 . . ? C11 C12 C7 118.38(12) . . ? C11 C12 C15 119.51(12) . . ? C7 C12 C15 122.10(12) . . ? C8 C13 H13A 109.5 . . ? C8 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C8 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C10 C14 H14A 109.5 . . ? C10 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C10 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C12 C15 H15A 109.5 . . ? C12 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C12 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? O001 C16 C17 111.16(11) . . ? O001 C16 C19 107.87(10) . . ? C17 C16 C19 110.46(11) . . ? O001 C16 C18 109.65(11) . . ? C17 C16 C18 109.49(11) . . ? C19 C16 C18 108.15(11) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C24 C19 C20 117.81(13) . . ? C24 C19 C16 120.36(12) . . ? C20 C19 C16 121.76(12) . . ? C21 C20 C19 120.91(13) . . ? C21 C20 H20 119.5 . . ? C19 C20 H20 119.5 . . ? C22 C21 C20 120.68(13) . . ? C22 C21 H21 119.7 . . ? C20 C21 H21 119.7 . . ? C23 C22 C21 118.91(13) . . ? C23 C22 H22 120.5 . . ? C21 C22 H22 120.5 . . ? C22 C23 C24 120.50(13) . . ? C22 C23 H23 119.7 . . ? C24 C23 H23 119.7 . . ? C23 C24 C19 121.18(12) . . ? C23 C24 H24 119.4 . . ? C19 C24 H24 119.4 . . ? C26 C25 C29 108.22(12) . . ? C26 C25 Cr01 72.68(8) . . ? C29 C25 Cr01 70.91(8) . . ? C26 C25 H25 125.9 . . ? C29 C25 H25 125.9 . . ? Cr01 C25 H25 122.2 . . ? C25 C26 C27 107.80(12) . . ? C25 C26 Cr01 71.45(8) . . ? C27 C26 Cr01 72.07(8) . . ? C25 C26 H26 126.1 . . ? C27 C26 H26 126.1 . . ? Cr01 C26 H26 122.1 . . ? C28 C27 C26 108.10(12) . . ? C28 C27 Cr01 71.25(8) . . ? C26 C27 Cr01 71.89(8) . . ? C28 C27 H27 125.9 . . ? C26 C27 H27 125.9 . . ? Cr01 C27 H27 122.6 . . ? C27 C28 C29 108.11(12) . . ? C27 C28 Cr01 72.90(8) . . ? C29 C28 Cr01 71.03(8) . . ? C27 C28 H28 125.9 . . ? C29 C28 H28 125.9 . . ? Cr01 C28 H28 121.8 . . ? C28 C29 C25 107.75(12) . . ? C28 C29 Cr01 72.56(8) . . ? C25 C29 Cr01 72.68(8) . . ? C28 C29 H29 126.1 . . ? C25 C29 H29 126.1 . . ? Cr01 C29 H29 120.4 . . ? C1 N001 C7 118.46(11) . . ? C1 N001 Cr01 116.10(9) . . ? C7 N001 Cr01 124.67(9) . . ? C6 N002 C2 117.96(11) . . ? C6 N002 Cr01 127.21(9) . . ? C2 N002 Cr01 114.75(8) . . ? C16 O001 Cr01 141.39(9) . . ? O001 Cr01 N001 103.35(5) . . ? O001 Cr01 N002 100.75(4) . . ? N001 Cr01 N002 79.53(5) . . ? O001 Cr01 C29 147.93(5) . . ? N001 Cr01 C29 98.59(5) . . ? N002 Cr01 C29 106.05(5) . . ? O001 Cr01 C28 117.65(5) . . ? N001 Cr01 C28 94.97(5) . . ? N002 Cr01 C28 141.34(5) . . ? C29 Cr01 C28 36.41(5) . . ? O001 Cr01 C25 124.84(5) . . ? N001 Cr01 C25 131.53(5) . . ? N002 Cr01 C25 94.91(5) . . ? C29 Cr01 C25 36.41(5) . . ? C28 Cr01 C25 60.32(5) . . ? O001 Cr01 C26 91.70(5) . . ? N001 Cr01 C26 154.96(5) . . ? N002 Cr01 C26 117.60(5) . . ? C29 Cr01 C26 60.39(5) . . ? C28 Cr01 C26 60.11(5) . . ? C25 Cr01 C26 35.87(5) . . ? O001 Cr01 C27 88.01(5) . . ? N001 Cr01 C27 123.46(5) . . ? N002 Cr01 C27 153.09(5) . . ? C29 Cr01 C27 60.26(5) . . ? C28 Cr01 C27 35.85(5) . . ? C25 Cr01 C27 59.92(5) . . ? C26 Cr01 C27 36.03(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N001 C1 C2 N002 1.03(17) . . . . ? N001 C1 C2 C3 179.40(13) . . . . ? N002 C2 C3 C4 1.4(2) . . . . ? C1 C2 C3 C4 -176.88(14) . . . . ? C2 C3 C4 C5 0.1(2) . . . . ? C3 C4 C5 C6 -0.9(2) . . . . ? C4 C5 C6 N002 0.3(2) . . . . ? C12 C7 C8 C9 3.0(2) . . . . ? N001 C7 C8 C9 -174.74(12) . . . . ? C12 C7 C8 C13 -173.78(13) . . . . ? N001 C7 C8 C13 8.48(19) . . . . ? C7 C8 C9 C10 -0.8(2) . . . . ? C13 C8 C9 C10 175.98(13) . . . . ? C8 C9 C10 C11 -1.4(2) . . . . ? C8 C9 C10 C14 179.50(13) . . . . ? C9 C10 C11 C12 1.4(2) . . . . ? C14 C10 C11 C12 -179.49(13) . . . . ? C10 C11 C12 C7 0.7(2) . . . . ? C10 C11 C12 C15 -177.89(12) . . . . ? C8 C7 C12 C11 -2.98(19) . . . . ? N001 C7 C12 C11 174.77(12) . . . . ? C8 C7 C12 C15 175.61(12) . . . . ? N001 C7 C12 C15 -6.64(19) . . . . ? O001 C16 C19 C24 4.87(16) . . . . ? C17 C16 C19 C24 126.55(13) . . . . ? C18 C16 C19 C24 -113.65(13) . . . . ? O001 C16 C19 C20 -178.11(12) . . . . ? C17 C16 C19 C20 -56.43(16) . . . . ? C18 C16 C19 C20 63.37(16) . . . . ? C24 C19 C20 C21 -0.3(2) . . . . ? C16 C19 C20 C21 -177.40(12) . . . . ? C19 C20 C21 C22 0.8(2) . . . . ? C20 C21 C22 C23 -0.4(2) . . . . ? C21 C22 C23 C24 -0.5(2) . . . . ? C22 C23 C24 C19 1.0(2) . . . . ? C20 C19 C24 C23 -0.60(19) . . . . ? C16 C19 C24 C23 176.54(12) . . . . ? C29 C25 C26 C27 0.94(16) . . . . ? Cr01 C25 C26 C27 63.34(9) . . . . ? C29 C25 C26 Cr01 -62.40(10) . . . . ? C25 C26 C27 C28 -0.50(15) . . . . ? Cr01 C26 C27 C28 62.44(10) . . . . ? C25 C26 C27 Cr01 -62.93(10) . . . . ? C26 C27 C28 C29 -0.13(16) . . . . ? Cr01 C27 C28 C29 62.72(10) . . . . ? C26 C27 C28 Cr01 -62.85(10) . . . . ? C27 C28 C29 C25 0.71(16) . . . . ? Cr01 C28 C29 C25 64.64(10) . . . . ? C27 C28 C29 Cr01 -63.93(10) . . . . ? C26 C25 C29 C28 -1.02(16) . . . . ? Cr01 C25 C29 C28 -64.56(10) . . . . ? C26 C25 C29 Cr01 63.54(10) . . . . ? C2 C1 N001 C7 -165.44(12) . . . . ? C2 C1 N001 Cr01 4.96(15) . . . . ? C12 C7 N001 C1 69.88(16) . . . . ? C8 C7 N001 C1 -112.34(14) . . . . ? C12 C7 N001 Cr01 -99.63(13) . . . . ? C8 C7 N001 Cr01 78.16(15) . . . . ? C5 C6 N002 C2 1.1(2) . . . . ? C5 C6 N002 Cr01 -175.51(11) . . . . ? C1 C2 N002 C6 176.52(12) . . . . ? C3 C2 N002 C6 -1.95(19) . . . . ? C1 C2 N002 Cr01 -6.45(14) . . . . ? C3 C2 N002 Cr01 175.09(10) . . . . ? C17 C16 O001 Cr01 52.24(18) . . . . ? C19 C16 O001 Cr01 173.48(10) . . . . ? C18 C16 O001 Cr01 -68.97(17) . . . . ? C16 O001 Cr01 N001 -82.23(14) . . . . ? C16 O001 Cr01 N002 -0.57(14) . . . . ? C16 O001 Cr01 C29 145.85(13) . . . . ? C16 O001 Cr01 C28 174.77(13) . . . . ? C16 O001 Cr01 C25 103.22(14) . . . . ? C16 O001 Cr01 C26 117.95(14) . . . . ? C16 O001 Cr01 C27 153.80(14) . . . . ? C1 N001 Cr01 O001 92.15(10) . . . . ? C7 N001 Cr01 O001 -98.13(10) . . . . ? C1 N001 Cr01 N002 -6.55(9) . . . . ? C7 N001 Cr01 N002 163.18(11) . . . . ? C1 N001 Cr01 C29 -111.40(10) . . . . ? C7 N001 Cr01 C29 58.32(11) . . . . ? C1 N001 Cr01 C28 -147.90(10) . . . . ? C7 N001 Cr01 C28 21.83(11) . . . . ? C1 N001 Cr01 C25 -93.84(11) . . . . ? C7 N001 Cr01 C25 75.89(12) . . . . ? C1 N001 Cr01 C26 -142.40(12) . . . . ? C7 N001 Cr01 C26 27.32(18) . . . . ? C1 N001 Cr01 C27 -171.30(9) . . . . ? C7 N001 Cr01 C27 -1.57(12) . . . . ? C6 N002 Cr01 O001 81.94(11) . . . . ? C2 N002 Cr01 O001 -94.77(9) . . . . ? C6 N002 Cr01 N001 -176.29(12) . . . . ? C2 N002 Cr01 N001 7.00(9) . . . . ? C6 N002 Cr01 C29 -80.27(12) . . . . ? C2 N002 Cr01 C29 103.02(10) . . . . ? C6 N002 Cr01 C28 -91.44(13) . . . . ? C2 N002 Cr01 C28 91.84(11) . . . . ? C6 N002 Cr01 C25 -44.93(12) . . . . ? C2 N002 Cr01 C25 138.36(9) . . . . ? C6 N002 Cr01 C26 -15.72(13) . . . . ? C2 N002 Cr01 C26 167.57(9) . . . . ? C6 N002 Cr01 C27 -25.28(18) . . . . ? C2 N002 Cr01 C27 158.01(10) . . . . ? C28 C29 Cr01 O001 46.21(13) . . . . ? C25 C29 Cr01 O001 -69.44(13) . . . . ? C28 C29 Cr01 N001 -86.72(9) . . . . ? C25 C29 Cr01 N001 157.63(8) . . . . ? C28 C29 Cr01 N002 -168.23(8) . . . . ? C25 C29 Cr01 N002 76.13(9) . . . . ? C25 C29 Cr01 C28 -115.65(12) . . . . ? C28 C29 Cr01 C25 115.65(12) . . . . ? C28 C29 Cr01 C26 78.76(9) . . . . ? C25 C29 Cr01 C26 -36.89(8) . . . . ? C28 C29 Cr01 C27 37.05(8) . . . . ? C25 C29 Cr01 C27 -78.60(9) . . . . ? C27 C28 Cr01 O001 -37.65(10) . . . . ? C29 C28 Cr01 O001 -154.37(8) . . . . ? C27 C28 Cr01 N001 -145.54(8) . . . . ? C29 C28 Cr01 N001 97.74(9) . . . . ? C27 C28 Cr01 N002 135.01(9) . . . . ? C29 C28 Cr01 N002 18.29(12) . . . . ? C27 C28 Cr01 C29 116.72(12) . . . . ? C27 C28 Cr01 C25 78.70(9) . . . . ? C29 C28 Cr01 C25 -38.02(8) . . . . ? C27 C28 Cr01 C26 37.14(8) . . . . ? C29 C28 Cr01 C26 -79.58(9) . . . . ? C29 C28 Cr01 C27 -116.72(12) . . . . ? C26 C25 Cr01 O001 25.69(10) . . . . ? C29 C25 Cr01 O001 142.73(8) . . . . ? C26 C25 Cr01 N001 -147.20(8) . . . . ? C29 C25 Cr01 N001 -30.17(11) . . . . ? C26 C25 Cr01 N002 132.43(8) . . . . ? C29 C25 Cr01 N002 -110.54(9) . . . . ? C26 C25 Cr01 C29 -117.03(12) . . . . ? C26 C25 Cr01 C28 -79.02(9) . . . . ? C29 C25 Cr01 C28 38.01(8) . . . . ? C29 C25 Cr01 C26 117.03(12) . . . . ? C26 C25 Cr01 C27 -37.44(8) . . . . ? C29 C25 Cr01 C27 79.59(9) . . . . ? C25 C26 Cr01 O001 -159.15(8) . . . . ? C27 C26 Cr01 O001 84.27(8) . . . . ? C25 C26 Cr01 N001 73.32(14) . . . . ? C27 C26 Cr01 N001 -43.26(15) . . . . ? C25 C26 Cr01 N002 -56.08(9) . . . . ? C27 C26 Cr01 N002 -172.66(8) . . . . ? C25 C26 Cr01 C29 37.46(8) . . . . ? C27 C26 Cr01 C29 -79.12(9) . . . . ? C25 C26 Cr01 C28 79.63(9) . . . . ? C27 C26 Cr01 C28 -36.95(8) . . . . ? C27 C26 Cr01 C25 -116.58(12) . . . . ? C25 C26 Cr01 C27 116.58(12) . . . . ? C28 C27 Cr01 O001 147.22(9) . . . . ? C26 C27 Cr01 O001 -95.63(8) . . . . ? C28 C27 Cr01 N001 42.50(10) . . . . ? C26 C27 Cr01 N001 159.65(8) . . . . ? C28 C27 Cr01 N002 -102.66(12) . . . . ? C26 C27 Cr01 N002 14.49(15) . . . . ? C28 C27 Cr01 C29 -37.63(8) . . . . ? C26 C27 Cr01 C29 79.52(9) . . . . ? C26 C27 Cr01 C28 117.15(12) . . . . ? C28 C27 Cr01 C25 -79.88(9) . . . . ? C26 C27 Cr01 C25 37.26(8) . . . . ? C28 C27 Cr01 C26 -117.15(12) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 30.19 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.485 _refine_diff_density_min -0.429 _refine_diff_density_rms 0.061 # Attachment '- ks140-zw362.cif' data_twin4 _database_code_depnum_ccdc_archive 'CCDC 864747' #TrackingRef '- ks140-zw362.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C25 H29 Cl Cr N2' _chemical_formula_weight 444.95 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' 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 8.1510(4) _cell_length_b 13.9425(7) _cell_length_c 19.9028(10) _cell_angle_alpha 90.00 _cell_angle_beta 94.522(3) _cell_angle_gamma 90.00 _cell_volume 2254.82(19) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 1024 _cell_measurement_theta_min 3.439 _cell_measurement_theta_max 27.870 _exptl_crystal_description plate _exptl_crystal_colour black _exptl_crystal_size_max 0.480 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.120 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.311 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 936 _exptl_absorpt_coefficient_mu 0.639 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.535 _exptl_absorpt_correction_T_max 0.926 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 APEX II' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5394 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0659 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.79 _diffrn_reflns_theta_max 27.94 _reflns_number_total 5394 _reflns_number_gt 3981 _reflns_threshold_expression >2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 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. ; _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^)+(0.0472P)^2^+8.5466P] 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 5394 _refine_ls_number_parameters 268 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0964 _refine_ls_R_factor_gt 0.0697 _refine_ls_wR_factor_ref 0.1714 _refine_ls_wR_factor_gt 0.1613 _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_restrained_S_all 1.048 _refine_ls_shift/su_max 0.012 _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 C1 C 0.6038(5) -0.0182(3) 0.1804(2) 0.0271(8) Uani 1 1 d . . . H1A H 0.6063 -0.0865 0.1921 0.041 Uiso 1 1 calc R . . H1B H 0.7114 0.0105 0.1933 0.041 Uiso 1 1 calc R . . H1C H 0.5785 -0.0111 0.1317 0.041 Uiso 1 1 calc R . . C2 C 0.4740(4) 0.0314(2) 0.2171(2) 0.0216(8) Uani 1 1 d . . . C3 C 0.4745(4) 0.0320(2) 0.28729(19) 0.0211(7) Uani 1 1 d . . . C4 C 0.6052(5) -0.0158(3) 0.3325(2) 0.0282(9) Uani 1 1 d . . . H4A H 0.7074 0.0212 0.3326 0.042 Uiso 1 1 calc R . . H4B H 0.6238 -0.0808 0.3160 0.042 Uiso 1 1 calc R . . H4C H 0.5698 -0.0190 0.3784 0.042 Uiso 1 1 calc R . . C5 C 0.3606(4) 0.1050(3) 0.11475(19) 0.0226(8) Uani 1 1 d . . . C6 C 0.4481(5) 0.1881(3) 0.0992(2) 0.0247(8) Uani 1 1 d . . . C7 C 0.4574(5) 0.2116(3) 0.0322(2) 0.0288(9) Uani 1 1 d . . . H7 H 0.5160 0.2675 0.0209 0.035 Uiso 1 1 calc R . . C8 C 0.3831(5) 0.1556(3) -0.0187(2) 0.0312(9) Uani 1 1 d . . . H8 H 0.3906 0.1730 -0.0645 0.037 Uiso 1 1 calc R . . C9 C 0.2979(5) 0.0739(3) -0.0029(2) 0.0307(9) Uani 1 1 d . . . H9 H 0.2471 0.0355 -0.0381 0.037 Uiso 1 1 calc R . . C10 C 0.2855(5) 0.0471(3) 0.0641(2) 0.0271(8) Uani 1 1 d . . . C11 C 0.1985(6) -0.0445(3) 0.0791(2) 0.0364(10) Uani 1 1 d . . . H11A H 0.0948 -0.0295 0.0986 0.055 Uiso 1 1 calc R . . H11B H 0.2684 -0.0828 0.1112 0.055 Uiso 1 1 calc R . . H11C H 0.1755 -0.0810 0.0373 0.055 Uiso 1 1 calc R . . C12 C 0.5323(5) 0.2495(3) 0.1536(2) 0.0291(9) Uani 1 1 d . . . H12A H 0.6007 0.2976 0.1331 0.044 Uiso 1 1 calc R . . H12B H 0.6018 0.2092 0.1845 0.044 Uiso 1 1 calc R . . H12C H 0.4494 0.2819 0.1786 0.044 Uiso 1 1 calc R . . C13 C 0.3597(4) 0.1091(3) 0.38113(19) 0.0219(7) Uani 1 1 d . . . C14 C 0.4602(5) 0.1882(3) 0.4024(2) 0.0248(8) Uani 1 1 d . . . C15 C 0.4649(5) 0.2160(3) 0.4693(2) 0.0283(9) Uani 1 1 d . . . H15 H 0.5313 0.2690 0.4842 0.034 Uiso 1 1 calc R . . C16 C 0.3749(5) 0.1681(3) 0.5150(2) 0.0312(9) Uani 1 1 d . . . H16 H 0.3780 0.1889 0.5605 0.037 Uiso 1 1 calc R . . C17 C 0.2803(5) 0.0896(3) 0.4936(2) 0.0307(9) Uani 1 1 d . . . H17 H 0.2202 0.0560 0.5252 0.037 Uiso 1 1 calc R . . C18 C 0.2716(5) 0.0594(3) 0.4273(2) 0.0269(8) Uani 1 1 d . . . C19 C 0.1705(6) -0.0284(3) 0.4068(2) 0.0404(11) Uani 1 1 d . . . H19A H 0.1476 -0.0648 0.4472 0.061 Uiso 1 1 calc R . . H19B H 0.2319 -0.0688 0.3773 0.061 Uiso 1 1 calc R . . H19C H 0.0665 -0.0084 0.3828 0.061 Uiso 1 1 calc R . . C20 C 0.5619(5) 0.2403(3) 0.3540(2) 0.0279(9) Uani 1 1 d . . . H20A H 0.5673 0.3086 0.3657 0.042 Uiso 1 1 calc R . . H20B H 0.5112 0.2328 0.3080 0.042 Uiso 1 1 calc R . . H20C H 0.6733 0.2135 0.3568 0.042 Uiso 1 1 calc R . . C21 C -0.0732(5) 0.1788(3) 0.2553(2) 0.0312(9) Uani 1 1 d . . . H21 H -0.1626 0.1423 0.2695 0.037 Uiso 1 1 calc R . . C22 C 0.0437(6) 0.2272(3) 0.2978(2) 0.0343(10) Uani 1 1 d . . . H22 H 0.0476 0.2294 0.3456 0.041 Uiso 1 1 calc R . . C23 C 0.1552(6) 0.2724(3) 0.2568(3) 0.0359(10) Uani 1 1 d . . . H23 H 0.2482 0.3098 0.2720 0.043 Uiso 1 1 calc R . . C24 C 0.1025(5) 0.2514(3) 0.1893(2) 0.0322(10) Uani 1 1 d . . . H24 H 0.1532 0.2734 0.1507 0.039 Uiso 1 1 calc R . . C25 C -0.0376(5) 0.1926(3) 0.1885(2) 0.0302(9) Uani 1 1 d . . . H25 H -0.0972 0.1669 0.1496 0.036 Uiso 1 1 calc R . . N1 N 0.3509(4) 0.0816(2) 0.18480(16) 0.0213(6) Uani 1 1 d . . . N2 N 0.3508(4) 0.0823(2) 0.31158(16) 0.0207(6) Uani 1 1 d . . . Cl1 Cl 0.04815(12) -0.03333(6) 0.23805(5) 0.0279(2) Uani 1 1 d . . . Cr01 Cr 0.17454(7) 0.11431(4) 0.24239(3) 0.02113(17) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.029(2) 0.0178(17) 0.035(2) -0.0030(16) 0.0072(17) 0.0030(15) C2 0.0205(17) 0.0117(15) 0.033(2) 0.0001(14) 0.0059(15) -0.0004(14) C3 0.0224(18) 0.0114(15) 0.030(2) 0.0030(14) 0.0066(15) -0.0006(14) C4 0.031(2) 0.0180(18) 0.036(2) 0.0023(16) 0.0012(17) 0.0063(16) C5 0.0211(18) 0.0170(17) 0.031(2) -0.0005(15) 0.0075(15) 0.0048(14) C6 0.0240(19) 0.0194(17) 0.032(2) -0.0010(15) 0.0094(16) 0.0038(15) C7 0.030(2) 0.0219(19) 0.036(2) 0.0029(16) 0.0130(18) 0.0030(16) C8 0.037(2) 0.032(2) 0.026(2) 0.0049(17) 0.0113(18) 0.0074(18) C9 0.035(2) 0.029(2) 0.029(2) -0.0055(17) 0.0056(17) 0.0026(17) C10 0.0259(19) 0.0209(18) 0.035(2) -0.0030(16) 0.0080(17) 0.0010(16) C11 0.048(3) 0.028(2) 0.035(2) -0.0060(18) 0.008(2) -0.014(2) C12 0.031(2) 0.0196(18) 0.038(2) -0.0002(16) 0.0101(18) -0.0032(16) C13 0.0222(18) 0.0188(17) 0.0248(18) 0.0026(15) 0.0027(14) 0.0040(15) C14 0.026(2) 0.0164(16) 0.033(2) 0.0036(15) 0.0055(16) 0.0015(15) C15 0.033(2) 0.0203(18) 0.032(2) -0.0041(16) 0.0017(17) -0.0005(16) C16 0.041(2) 0.026(2) 0.027(2) -0.0035(17) 0.0044(18) 0.0040(18) C17 0.036(2) 0.026(2) 0.031(2) 0.0045(17) 0.0082(18) -0.0011(18) C18 0.032(2) 0.0206(18) 0.029(2) 0.0029(16) 0.0071(17) 0.0001(16) C19 0.055(3) 0.030(2) 0.038(3) -0.0004(19) 0.014(2) -0.018(2) C20 0.031(2) 0.0247(19) 0.028(2) -0.0008(16) 0.0068(17) -0.0070(17) C21 0.028(2) 0.0181(18) 0.049(3) 0.0022(17) 0.0136(19) 0.0064(16) C22 0.043(3) 0.0222(19) 0.039(2) -0.0044(18) 0.009(2) 0.0108(18) C23 0.032(2) 0.0155(18) 0.061(3) -0.0043(19) 0.005(2) 0.0045(16) C24 0.035(2) 0.0179(18) 0.045(3) 0.0113(17) 0.0141(19) 0.0093(17) C25 0.029(2) 0.0221(19) 0.040(2) 0.0027(17) 0.0040(18) 0.0081(17) N1 0.0228(15) 0.0125(13) 0.0293(17) -0.0022(12) 0.0069(13) 0.0002(12) N2 0.0250(16) 0.0130(13) 0.0248(16) 0.0026(12) 0.0068(13) -0.0008(12) Cl1 0.0275(5) 0.0164(4) 0.0404(6) -0.0001(4) 0.0062(4) -0.0019(4) Cr01 0.0223(3) 0.0126(3) 0.0293(3) 0.0003(2) 0.0068(2) 0.0027(2) _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 C1 C2 1.502(5) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 N1 1.346(5) . ? C2 C3 1.396(5) . ? C3 N2 1.349(5) . ? C3 C4 1.495(5) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C10 1.396(6) . ? C5 C6 1.407(5) . ? C5 N1 1.440(5) . ? C6 C7 1.381(5) . ? C6 C12 1.504(6) . ? C7 C8 1.381(6) . ? C7 H7 0.9500 . ? C8 C9 1.383(6) . ? C8 H8 0.9500 . ? C9 C10 1.395(6) . ? C9 H9 0.9500 . ? C10 C11 1.502(5) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C18 1.395(5) . ? C13 C14 1.419(5) . ? C13 N2 1.430(5) . ? C14 C15 1.384(5) . ? C14 C20 1.506(5) . ? C15 C16 1.383(6) . ? C15 H15 0.9500 . ? C16 C17 1.386(6) . ? C16 H16 0.9500 . ? C17 C18 1.381(6) . ? C17 H17 0.9500 . ? C18 C19 1.513(6) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C25 1.396(6) . ? C21 C22 1.398(6) . ? C21 Cr01 2.243(4) . ? C21 H21 0.9500 . ? C22 C23 1.416(6) . ? C22 Cr01 2.240(4) . ? C22 H22 0.9500 . ? C23 C24 1.409(7) . ? C23 Cr01 2.230(4) . ? C23 H23 0.9500 . ? C24 C25 1.405(6) . ? C24 Cr01 2.241(4) . ? C24 H24 0.9500 . ? C25 Cr01 2.245(4) . ? C25 H25 0.9500 . ? N1 Cr01 1.962(3) . ? N2 Cr01 1.961(3) . ? Cl1 Cr01 2.3004(11) . ? 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 C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 C3 114.7(3) . . ? N1 C2 C1 122.3(3) . . ? C3 C2 C1 122.9(3) . . ? N2 C3 C2 114.7(3) . . ? N2 C3 C4 122.2(3) . . ? C2 C3 C4 123.0(3) . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C10 C5 C6 121.2(4) . . ? C10 C5 N1 121.0(3) . . ? C6 C5 N1 117.9(3) . . ? C7 C6 C5 118.4(4) . . ? C7 C6 C12 120.2(4) . . ? C5 C6 C12 121.4(4) . . ? C8 C7 C6 121.3(4) . . ? C8 C7 H7 119.4 . . ? C6 C7 H7 119.4 . . ? C7 C8 C9 119.9(4) . . ? C7 C8 H8 120.1 . . ? C9 C8 H8 120.1 . . ? C8 C9 C10 120.9(4) . . ? C8 C9 H9 119.6 . . ? C10 C9 H9 119.6 . . ? C9 C10 C5 118.4(4) . . ? C9 C10 C11 119.3(4) . . ? C5 C10 C11 122.3(4) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C6 C12 H12A 109.5 . . ? C6 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C6 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C18 C13 C14 120.3(4) . . ? C18 C13 N2 121.3(3) . . ? C14 C13 N2 118.4(3) . . ? C15 C14 C13 118.4(3) . . ? C15 C14 C20 120.4(4) . . ? C13 C14 C20 121.2(4) . . ? C16 C15 C14 121.4(4) . . ? C16 C15 H15 119.3 . . ? C14 C15 H15 119.3 . . ? C15 C16 C17 119.4(4) . . ? C15 C16 H16 120.3 . . ? C17 C16 H16 120.3 . . ? C18 C17 C16 121.3(4) . . ? C18 C17 H17 119.4 . . ? C16 C17 H17 119.4 . . ? C17 C18 C13 119.2(4) . . ? C17 C18 C19 119.3(4) . . ? C13 C18 C19 121.5(4) . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C14 C20 H20A 109.5 . . ? C14 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C14 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C25 C21 C22 109.1(4) . . ? C25 C21 Cr01 71.9(2) . . ? C22 C21 Cr01 71.7(2) . . ? C25 C21 H21 125.4 . . ? C22 C21 H21 125.4 . . ? Cr01 C21 H21 122.5 . . ? C21 C22 C23 107.7(4) . . ? C21 C22 Cr01 72.0(2) . . ? C23 C22 Cr01 71.1(2) . . ? C21 C22 H22 126.2 . . ? C23 C22 H22 126.2 . . ? Cr01 C22 H22 122.4 . . ? C24 C23 C22 107.2(4) . . ? C24 C23 Cr01 72.0(2) . . ? C22 C23 Cr01 71.9(2) . . ? C24 C23 H23 126.4 . . ? C22 C23 H23 126.4 . . ? Cr01 C23 H23 121.4 . . ? C25 C24 C23 108.5(4) . . ? C25 C24 Cr01 71.9(2) . . ? C23 C24 Cr01 71.2(2) . . ? C25 C24 H24 125.7 . . ? C23 C24 H24 125.7 . . ? Cr01 C24 H24 122.8 . . ? C21 C25 C24 107.4(4) . . ? C21 C25 Cr01 71.8(2) . . ? C24 C25 Cr01 71.6(2) . . ? C21 C25 H25 126.3 . . ? C24 C25 H25 126.3 . . ? Cr01 C25 H25 122.1 . . ? C2 N1 C5 119.1(3) . . ? C2 N1 Cr01 113.2(2) . . ? C5 N1 Cr01 127.7(2) . . ? C3 N2 C13 120.0(3) . . ? C3 N2 Cr01 113.2(3) . . ? C13 N2 Cr01 126.8(2) . . ? N2 Cr01 N1 80.06(13) . . ? N2 Cr01 C23 100.95(16) . . ? N1 Cr01 C23 111.55(15) . . ? N2 Cr01 C22 99.50(15) . . ? N1 Cr01 C22 148.24(15) . . ? C23 Cr01 C22 36.93(16) . . ? N2 Cr01 C24 132.51(15) . . ? N1 Cr01 C24 95.70(14) . . ? C23 Cr01 C24 36.75(17) . . ? C22 Cr01 C24 61.01(16) . . ? N2 Cr01 C21 128.83(15) . . ? N1 Cr01 C21 150.18(15) . . ? C23 Cr01 C21 61.04(16) . . ? C22 Cr01 C21 36.33(16) . . ? C24 Cr01 C21 60.48(15) . . ? N2 Cr01 C25 160.07(15) . . ? N1 Cr01 C25 113.96(15) . . ? C23 Cr01 C25 61.41(17) . . ? C22 Cr01 C25 60.99(17) . . ? C24 Cr01 C25 36.52(15) . . ? C21 Cr01 C25 36.24(15) . . ? N2 Cr01 Cl1 97.11(9) . . ? N1 Cr01 Cl1 96.71(9) . . ? C23 Cr01 Cl1 148.57(12) . . ? C22 Cr01 Cl1 114.72(12) . . ? C24 Cr01 Cl1 130.23(13) . . ? C21 Cr01 Cl1 87.61(11) . . ? C25 Cr01 Cl1 95.23(11) . . ? 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 N1 C2 C3 N2 0.4(5) . . . . ? C1 C2 C3 N2 178.3(3) . . . . ? N1 C2 C3 C4 -177.2(3) . . . . ? C1 C2 C3 C4 0.7(5) . . . . ? C10 C5 C6 C7 0.4(5) . . . . ? N1 C5 C6 C7 -179.6(3) . . . . ? C10 C5 C6 C12 -178.6(3) . . . . ? N1 C5 C6 C12 1.4(5) . . . . ? C5 C6 C7 C8 0.0(6) . . . . ? C12 C6 C7 C8 179.0(4) . . . . ? C6 C7 C8 C9 -0.2(6) . . . . ? C7 C8 C9 C10 0.0(6) . . . . ? C8 C9 C10 C5 0.4(6) . . . . ? C8 C9 C10 C11 -177.2(4) . . . . ? C6 C5 C10 C9 -0.6(6) . . . . ? N1 C5 C10 C9 179.5(3) . . . . ? C6 C5 C10 C11 176.9(4) . . . . ? N1 C5 C10 C11 -3.0(6) . . . . ? C18 C13 C14 C15 -1.6(5) . . . . ? N2 C13 C14 C15 178.1(3) . . . . ? C18 C13 C14 C20 177.4(4) . . . . ? N2 C13 C14 C20 -2.9(5) . . . . ? C13 C14 C15 C16 0.2(6) . . . . ? C20 C14 C15 C16 -178.8(4) . . . . ? C14 C15 C16 C17 1.2(6) . . . . ? C15 C16 C17 C18 -1.3(6) . . . . ? C16 C17 C18 C13 -0.1(6) . . . . ? C16 C17 C18 C19 178.3(4) . . . . ? C14 C13 C18 C17 1.5(6) . . . . ? N2 C13 C18 C17 -178.1(4) . . . . ? C14 C13 C18 C19 -176.8(4) . . . . ? N2 C13 C18 C19 3.6(6) . . . . ? C25 C21 C22 C23 0.0(5) . . . . ? Cr01 C21 C22 C23 62.6(3) . . . . ? C25 C21 C22 Cr01 -62.6(3) . . . . ? C21 C22 C23 C24 0.7(5) . . . . ? Cr01 C22 C23 C24 63.8(3) . . . . ? C21 C22 C23 Cr01 -63.1(3) . . . . ? C22 C23 C24 C25 -1.2(4) . . . . ? Cr01 C23 C24 C25 62.6(3) . . . . ? C22 C23 C24 Cr01 -63.8(3) . . . . ? C22 C21 C25 C24 -0.7(4) . . . . ? Cr01 C21 C25 C24 -63.1(3) . . . . ? C22 C21 C25 Cr01 62.5(3) . . . . ? C23 C24 C25 C21 1.1(4) . . . . ? Cr01 C24 C25 C21 63.3(3) . . . . ? C23 C24 C25 Cr01 -62.2(3) . . . . ? C3 C2 N1 C5 165.2(3) . . . . ? C1 C2 N1 C5 -12.6(5) . . . . ? C3 C2 N1 Cr01 -14.8(4) . . . . ? C1 C2 N1 Cr01 167.3(3) . . . . ? C10 C5 N1 C2 94.8(4) . . . . ? C6 C5 N1 C2 -85.2(4) . . . . ? C10 C5 N1 Cr01 -85.1(4) . . . . ? C6 C5 N1 Cr01 94.9(4) . . . . ? C2 C3 N2 C13 -164.1(3) . . . . ? C4 C3 N2 C13 13.5(5) . . . . ? C2 C3 N2 Cr01 14.2(4) . . . . ? C4 C3 N2 Cr01 -168.2(3) . . . . ? C18 C13 N2 C3 -102.2(4) . . . . ? C14 C13 N2 C3 78.1(4) . . . . ? C18 C13 N2 Cr01 79.8(4) . . . . ? C14 C13 N2 Cr01 -99.9(4) . . . . ? C3 N2 Cr01 N1 -17.2(2) . . . . ? C13 N2 Cr01 N1 161.0(3) . . . . ? C3 N2 Cr01 C23 -127.4(3) . . . . ? C13 N2 Cr01 C23 50.7(3) . . . . ? C3 N2 Cr01 C22 -164.9(3) . . . . ? C13 N2 Cr01 C22 13.2(3) . . . . ? C3 N2 Cr01 C24 -105.8(3) . . . . ? C13 N2 Cr01 C24 72.3(3) . . . . ? C3 N2 Cr01 C21 171.1(2) . . . . ? C13 N2 Cr01 C21 -10.7(4) . . . . ? C3 N2 Cr01 C25 -153.7(4) . . . . ? C13 N2 Cr01 C25 24.4(6) . . . . ? C3 N2 Cr01 Cl1 78.5(2) . . . . ? C13 N2 Cr01 Cl1 -103.4(3) . . . . ? C2 N1 Cr01 N2 17.4(2) . . . . ? C5 N1 Cr01 N2 -162.7(3) . . . . ? C2 N1 Cr01 C23 115.3(3) . . . . ? C5 N1 Cr01 C23 -64.7(3) . . . . ? C2 N1 Cr01 C22 109.4(3) . . . . ? C5 N1 Cr01 C22 -70.6(4) . . . . ? C2 N1 Cr01 C24 149.6(3) . . . . ? C5 N1 Cr01 C24 -30.5(3) . . . . ? C2 N1 Cr01 C21 -175.6(3) . . . . ? C5 N1 Cr01 C21 4.3(5) . . . . ? C2 N1 Cr01 C25 -177.5(2) . . . . ? C5 N1 Cr01 C25 2.5(3) . . . . ? C2 N1 Cr01 Cl1 -78.7(2) . . . . ? C5 N1 Cr01 Cl1 101.3(3) . . . . ? C24 C23 Cr01 N2 153.0(2) . . . . ? C22 C23 Cr01 N2 -91.3(3) . . . . ? C24 C23 Cr01 N1 69.5(3) . . . . ? C22 C23 Cr01 N1 -174.8(3) . . . . ? C24 C23 Cr01 C22 -115.7(4) . . . . ? C22 C23 Cr01 C24 115.7(4) . . . . ? C24 C23 Cr01 C21 -78.5(3) . . . . ? C22 C23 Cr01 C21 37.2(3) . . . . ? C24 C23 Cr01 C25 -36.9(2) . . . . ? C22 C23 Cr01 C25 78.8(3) . . . . ? C24 C23 Cr01 Cl1 -83.0(3) . . . . ? C22 C23 Cr01 Cl1 32.6(4) . . . . ? C21 C22 Cr01 N2 -147.7(2) . . . . ? C23 C22 Cr01 N2 95.6(3) . . . . ? C21 C22 Cr01 N1 125.8(3) . . . . ? C23 C22 Cr01 N1 9.2(5) . . . . ? C21 C22 Cr01 C23 116.7(4) . . . . ? C21 C22 Cr01 C24 78.6(3) . . . . ? C23 C22 Cr01 C24 -38.1(3) . . . . ? C23 C22 Cr01 C21 -116.7(4) . . . . ? C21 C22 Cr01 C25 36.6(2) . . . . ? C23 C22 Cr01 C25 -80.0(3) . . . . ? C21 C22 Cr01 Cl1 -45.3(3) . . . . ? C23 C22 Cr01 Cl1 -162.0(2) . . . . ? C25 C24 Cr01 N2 -154.8(2) . . . . ? C23 C24 Cr01 N2 -37.2(3) . . . . ? C25 C24 Cr01 N1 123.4(3) . . . . ? C23 C24 Cr01 N1 -118.9(3) . . . . ? C25 C24 Cr01 C23 -117.7(4) . . . . ? C25 C24 Cr01 C22 -79.4(3) . . . . ? C23 C24 Cr01 C22 38.2(3) . . . . ? C25 C24 Cr01 C21 -37.6(2) . . . . ? C23 C24 Cr01 C21 80.1(3) . . . . ? C23 C24 Cr01 C25 117.7(4) . . . . ? C25 C24 Cr01 Cl1 19.6(3) . . . . ? C23 C24 Cr01 Cl1 137.3(2) . . . . ? C25 C21 Cr01 N2 160.6(2) . . . . ? C22 C21 Cr01 N2 42.5(3) . . . . ? C25 C21 Cr01 N1 -2.8(4) . . . . ? C22 C21 Cr01 N1 -120.9(3) . . . . ? C25 C21 Cr01 C23 80.2(3) . . . . ? C22 C21 Cr01 C23 -37.9(3) . . . . ? C25 C21 Cr01 C22 118.1(4) . . . . ? C25 C21 Cr01 C24 37.8(3) . . . . ? C22 C21 Cr01 C24 -80.2(3) . . . . ? C22 C21 Cr01 C25 -118.1(4) . . . . ? C25 C21 Cr01 Cl1 -102.2(2) . . . . ? C22 C21 Cr01 Cl1 139.7(3) . . . . ? C21 C25 Cr01 N2 -49.4(5) . . . . ? C24 C25 Cr01 N2 66.8(5) . . . . ? C21 C25 Cr01 N1 178.5(2) . . . . ? C24 C25 Cr01 N1 -65.3(3) . . . . ? C21 C25 Cr01 C23 -79.1(3) . . . . ? C24 C25 Cr01 C23 37.1(3) . . . . ? C21 C25 Cr01 C22 -36.7(2) . . . . ? C24 C25 Cr01 C22 79.5(3) . . . . ? C21 C25 Cr01 C24 -116.2(4) . . . . ? C24 C25 Cr01 C21 116.2(4) . . . . ? C21 C25 Cr01 Cl1 78.7(2) . . . . ? C24 C25 Cr01 Cl1 -165.1(2) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.94 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.025 _refine_diff_density_min -0.645 _refine_diff_density_rms 0.100