data_sad _audit_creation_date 2016-08-17 _audit_creation_method ; Olex2 1.2 (compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155) ; _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C138 H168 Cu7 N6 O14, 2(C3 N O)' _chemical_formula_sum 'C144 H168 Cu7 N8 O16' _chemical_formula_weight 2711.63 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system 'triclinic' _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 17.4508(6) _cell_length_b 18.7149(6) _cell_length_c 23.8379(8) _cell_angle_alpha 97.4850(10) _cell_angle_beta 94.706(2) _cell_angle_gamma 98.437(2) _cell_volume 7594.6(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9974 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 58.40 _cell_measurement_theta_min 3.24 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 1.517 _exptl_absorpt_correction_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_type 'none' _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _exptl_crystal_colour blue _exptl_crystal_density_diffrn 1.186 _exptl_crystal_density_meas . _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 2838 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0365 _diffrn_reflns_av_unetI/netI 0.0568 _diffrn_reflns_Laue_measured_fraction_full 0.906 _diffrn_reflns_Laue_measured_fraction_max 0.906 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 22142 _diffrn_reflns_point_group_measured_fraction_full 0.906 _diffrn_reflns_point_group_measured_fraction_max 0.906 _diffrn_reflns_theta_full 50.000 _diffrn_reflns_theta_max 50.000 _diffrn_reflns_theta_min 2.412 _diffrn_ambient_temperature 296.15 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.906 _diffrn_measured_fraction_theta_max 0.906 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator 'graphite' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_source ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 11575 _reflns_number_total 14157 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. CheckCIF Alert and Discussion: Discussion:THETM01_ALERT_3_A The value of sine(theta_max)/ wavelength is less than 0.550 Calculated sin(theta_max)/wavelength = 0.4969 Discussion: A full set of data was collected, however, the very high angle data was dominated by noise beacuse of the weak diffraction and so was omitted. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full value Low . 0.906 Note Discussion: A full set of data was collected, however the very high angle data was dominated by noise beacuse of the weak diffraction and so was omitted. PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure ! Info Discussion: The voids contain disordered solvent at partial occupancy, but only part of them could be modeled in the map. So missing solvent gust molecules in the model results inapparent large structural voids. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement ? _computing_data_collection ? _computing_data_reduction ? _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution ? _refine_diff_density_max 0.626 _refine_diff_density_min -0.451 _refine_diff_density_rms 0.083 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1449 _refine_ls_number_reflns 14157 _refine_ls_number_restraints 219 _refine_ls_R_factor_all 0.0822 _refine_ls_R_factor_gt 0.0690 _refine_ls_restrained_S_all 1.041 _refine_ls_shift/su_max 0.058 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1137P)^2^+22.2426P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2000 _refine_ls_wR_factor_ref 0.2150 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C39-C41 1.55 with sigma of 0.02 C60-C57 1.5 with sigma of 0.02 C99-C102 1.55 with sigma of 0.02 C14A-C12A 2.5 with sigma of 0.02 C12-C14 2.5 with sigma of 0.02 C14-C13 2.5 with sigma of 0.02 C12-C13 2.5 with sigma of 0.02 C13A-C12A 2.5 with sigma of 0.02 C13A-C14A 2.5 with sigma of 0.02 C14-C11 = C12A-C11 = C13-C11 = C13A-C11 = C14A-C11 = C12-C11 1.51 with sigma of 0.02 C133-C132 2.5 with sigma of 0.02 C1C-C1A 2.5 with sigma of 0.02 C133-C134 2.5 with sigma of 0.02 C132-C134 2.5 with sigma of 0.02 C1B-C1C 2.5 with sigma of 0.02 C1B-C1A 2.5 with sigma of 0.02 C4-C11 1.51 with sigma of 0.02 C4-C12A 2.5 with sigma of 0.02 N7-C139 1.5 with sigma of 0.02 N7-C140 1.5 with sigma of 0.02 N7-C140 1.52 with sigma of 0.02 C139-O15 1.24 with sigma of 0.02 O15-N7 2.35 with sigma of 0.02 N8-C143 = N8-C144 1.4 with sigma of 0.02 N8-C142 1.4 with sigma of 0.02 O16-C142 1.25 with sigma of 0.02 N8-O16 2.23 with sigma of 0.02 C142-C143 2.45 with sigma of 0.02 C142-C144 2.45 with sigma of 0.02 C1B-C129 2.5 with sigma of 0.02 C1A-C129 2.5 with sigma of 0.02 C1A-C1D = C133-C131 = C132-C131 = C134-C131 = C1C-C1D = C1B-C1D 1.51 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints C11 \\sim C12A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.08 C11 \\sim C14A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.08 C11 \\sim C13A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.08 C13 \\sim C13A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 C12 \\sim C13A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 C133 \\sim C1C: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 C132 \\sim C1A: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 C1C \\sim C1D: within 2A with sigma of 0.01 and sigma for terminal atoms of 1.7 C1A \\sim C1D: within 2A with sigma of 0.01 and sigma for terminal atoms of 1.7 C1B \\sim C1D: within 2A with sigma of 0.001 and sigma for terminal atoms of 1.7 C134 \\sim C1B: within 1.7A with sigma of 0.001 and sigma for terminal atoms of 0.08 C103 \\sim C96: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 C103 \\sim C104: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 C105 \\sim C103: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 C103 \\sim C106: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 C4 \\sim C11: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.08 N7 \\sim C141: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 N7 \\sim C140: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 N7 \\sim C139: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 O15 \\sim C139: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 N8 \\sim C143: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 N8 \\sim C144: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 N8 \\sim C142: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 O16 \\sim C142: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 O16 \\sim C142: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 C142 \\sim N8: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 C144 \\sim N8: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 N8 \\sim C143: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 C129 \\sim C1D: within 2A with sigma of 0.01 and sigma for terminal atoms of 1.7 C131 \\sim C134: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 C131 \\sim C133: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 C129 \\sim C131: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 C131 \\sim C132: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08 Uanis(C1C) = Uanis(C133) 4. Rigid body (RIGU) restrains C11, C12A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C11, C14A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C11, C13A with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C12, C13A with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C13, C13A with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C133, C1C with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004 C132, C1A with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.004 C1C, C1D with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C1A, C1D with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C1B, C1D with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001 C134, C1B with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.004 C103, C96 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004 C103, C105 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004 C104, C105 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004 C106, C105 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004 C4, C11 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C129, C1D with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C131, C134 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C129, C131 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C131, C133 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C131, C132 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)= Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=Sof(C1D)=1-FVAR(1) Sof(C131)=Sof(C132)=Sof(H13M)=Sof(H13N)=Sof(H13O)=Sof(C133)=Sof(H13P)= Sof(H13Q)=Sof(H13R)=Sof(C134)=Sof(H13S)=Sof(H13T)=Sof(H13U)=FVAR(1) Sof(C12A)=Sof(H12J)=Sof(H12K)=Sof(H12L)=Sof(C13A)=Sof(H13V)=Sof(H13W)= Sof(H13X)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(2) Sof(C12)=Sof(H12G)=Sof(H12H)=Sof(H12I)=Sof(C13)=Sof(H13J)=Sof(H13K)=Sof(H13L)= Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(2) 6.a Me refined with riding coordinates: C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C23(H23A,H23B,H23C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C40(H40A,H40B,H40C), C41(H41A,H41B, H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A, H46B,H46C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C69(H69A,H69B, H69C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C86(H86A,H86B,H86C), C87(H87A, H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C100(H10D,H10E,H10F), C101(H10G,H10H,H10I), C102(H10J, H10K,H10L), C104(H10M,H10N,H10O), C105(H10P,H10Q,H10R), C106(H10S,H10T,H10U), C115(H11D,H11E,H11F), C122(H12A,H12B,H12C), C123(H12D,H12E,H12F), C136(H13A, H13B,H13C), C137(H13D,H13E,H13F), C138(H13G,H13H,H13I), C132(H13M,H13N,H13O), C133(H13P,H13Q,H13R), C134(H13S,H13T,H13U), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB, H1BC), C1C(H1CA,H1CB,H1CC), C12A(H12J,H12K,H12L) 6.b Aromatic/amide H refined with riding coordinates: C3(H3), C5(H5), C15(H15), C21(H21), C27(H27), C32(H32), C36(H36), C38(H38), C49(H49), C51(H51), C61(H61), C67(H67), C73(H73), C78(H78), C82(H82), C84(H84), C95(H95), C97(H97), C107(H107), C113(H113), C119(H119), C124(H124), C128(H128), C130(H130) 6.c Fitted hexagon refined as free rotating group: C1(C2,C3,C4,C5,C6), C16(C17,C18,C19,C20,C21), C24(C25,C26,C27,C28,C29), C33(C34,C35,C36,C37,C38), C47(C48,C49,C50,C51,C52), C62(C63,C64,C65,C66,C67), C70(C71,C72,C73,C74,C75), C79(C80,C81,C82,C83,C84), C93(C94,C95,C96,C97,C98), C108(C109,C110,C111,C112,C113), C116(C117,C118,C119,C120,C121), C125(C126,C127, C128,C129,C130) 6.d Idealised Me refined as rotating group: C22(H22A,H22B,H22C), C68(H68A,H68B,H68C), C114(H11A,H11B,H11C), C12(H12G,H12H, H12I), C13(H13J,H13K,H13L), C14(H14A,H14B,H14C), C13A(H13V,H13W,H13X), C14A(H14D,H14E,H14F) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.79408(6) 0.73498(5) 0.27522(4) 0.0461(3) Uani 1 1 d . . . . . Cu2 Cu 0.62411(6) 0.63822(5) 0.26741(4) 0.0570(3) Uani 1 1 d . . . . . Cu3 Cu 0.64589(7) 0.80136(5) 0.32756(4) 0.0583(3) Uani 1 1 d . . . . . Cu4 Cu 0.64340(7) 0.76930(6) 0.19563(4) 0.0594(3) Uani 1 1 d . . . . . Cu5 Cu 0.94962(7) 0.76144(6) 0.36493(4) 0.0584(3) Uani 1 1 d . . . . . Cu6 Cu 0.96881(7) 0.79349(6) 0.24143(4) 0.0631(3) Uani 1 1 d . . . . . Cu7 Cu 0.92878(6) 0.62929(6) 0.26496(4) 0.0601(3) Uani 1 1 d . . . . . O1 O 0.8532(3) 0.6587(2) 0.31664(19) 0.0542(12) Uani 1 1 d . . . . . O2 O 0.9986(3) 0.6023(3) 0.2131(2) 0.0800(16) Uani 1 1 d . . . . . O3 O 0.7111(3) 0.7259(2) 0.33737(19) 0.0521(12) Uani 1 1 d . . . . . O4 O 0.5864(3) 0.8738(3) 0.3167(2) 0.0756(16) Uani 1 1 d . . . . . O5 O 0.8749(3) 0.7239(2) 0.21307(19) 0.0557(12) Uani 1 1 d . . . . . O6 O 1.0534(4) 0.8626(3) 0.2731(2) 0.0861(18) Uani 1 1 d . . . . . O7 O 0.7094(3) 0.6665(2) 0.22112(18) 0.0497(12) Uani 1 1 d . . . . . O8 O 0.5458(3) 0.6138(3) 0.3135(2) 0.0697(15) Uani 1 1 d . . . . . O9 O 0.8814(3) 0.8120(2) 0.31956(18) 0.0506(12) Uani 1 1 d . . . . . O10 O 1.0134(3) 0.7124(3) 0.4071(2) 0.0737(15) Uani 1 1 d . . . . . O11 O 0.7302(3) 0.8188(2) 0.25118(18) 0.0548(12) Uani 1 1 d . . . . . O12 O 0.5632(3) 0.7166(3) 0.1430(2) 0.0751(16) Uani 1 1 d . . . . . O13 O 0.5913(3) 0.7347(2) 0.26056(18) 0.0506(12) Uani 1 1 d . . . . . O14 O 0.9938(3) 0.7251(2) 0.29383(18) 0.0526(12) Uani 1 1 d . . . . . N1 N 0.8763(3) 0.5325(3) 0.2642(2) 0.0541(15) Uani 1 1 d . . . . . N2 N 0.6822(4) 0.8390(3) 0.4052(2) 0.0543(15) Uani 1 1 d . . . . . N3 N 0.9521(4) 0.8334(3) 0.1727(2) 0.0592(16) Uani 1 1 d . . . . . N4 N 0.6371(3) 0.5406(3) 0.2413(2) 0.0507(15) Uani 1 1 d . . . . . N5 N 0.9316(3) 0.8287(3) 0.4279(2) 0.0514(15) Uani 1 1 d . . . . . N6 N 0.6842(4) 0.8326(3) 0.1458(2) 0.0572(16) Uani 1 1 d . . . . . C1 C 0.9990(3) 0.5368(3) 0.1847(2) 0.071(2) Uani 1 1 d . . . . . C2 C 0.9494(3) 0.4753(3) 0.1943(2) 0.068(2) Uani 1 1 d G . . . . C3 C 0.9519(4) 0.4078(3) 0.1631(3) 0.084(3) Uani 1 1 d G . . . . H3 H 0.9187 0.3667 0.1695 0.101 Uiso 1 1 calc R . . . . C4 C 1.0040(4) 0.4016(3) 0.1222(3) 0.109(3) Uani 1 1 d DG U . . . C5 C 1.0535(4) 0.4631(4) 0.1127(3) 0.114(4) Uani 1 1 d G . . . . H5 H 1.0884 0.4590 0.0853 0.136 Uiso 1 1 calc R . . . . C6 C 1.0511(3) 0.5307(3) 0.1439(3) 0.086(3) Uani 1 1 d G . . . . C7 C 1.1060(7) 0.5980(7) 0.1321(6) 0.115(4) Uani 1 1 d . . . . . C8 C 1.1623(8) 0.6298(9) 0.1840(7) 0.146(5) Uani 1 1 d . . . . . H8A H 1.1906 0.5929 0.1953 0.219 Uiso 1 1 calc R . . . . H8B H 1.1981 0.6697 0.1751 0.219 Uiso 1 1 calc R . . . . H8C H 1.1339 0.6469 0.2144 0.219 Uiso 1 1 calc R . . . . C9 C 1.0608(8) 0.6574(7) 0.1139(6) 0.129(4) Uani 1 1 d . . . . . H9A H 1.0250 0.6374 0.0810 0.193 Uiso 1 1 calc R . . . . H9B H 1.0324 0.6745 0.1445 0.193 Uiso 1 1 calc R . . . . H9C H 1.0967 0.6974 0.1051 0.193 Uiso 1 1 calc R . . . . C10 C 1.1565(9) 0.5810(9) 0.0818(7) 0.188(8) Uani 1 1 d . . . . . H10A H 1.1228 0.5606 0.0479 0.281 Uiso 1 1 calc R . . . . H10B H 1.1879 0.6252 0.0756 0.281 Uiso 1 1 calc R . . . . H10C H 1.1895 0.5466 0.0913 0.281 Uiso 1 1 calc R . . . . C11 C 1.0007(8) 0.3225(6) 0.0856(5) 0.135(4) Uani 1 1 d D U . . . C15 C 0.8912(5) 0.4752(4) 0.2326(3) 0.063(2) Uani 1 1 d . . . . . H15 H 0.8615 0.4306 0.2354 0.076 Uiso 1 1 calc R . . . . C16 C 0.8211(3) 0.5305(2) 0.30438(16) 0.0504(18) Uani 1 1 d . . . . . C17 C 0.8137(3) 0.59790(18) 0.33381(18) 0.0506(18) Uani 1 1 d G . . . . C18 C 0.7651(3) 0.60177(17) 0.37709(17) 0.0467(18) Uani 1 1 d G . . . . C19 C 0.7238(2) 0.5382(2) 0.39095(17) 0.0498(18) Uani 1 1 d G . . . . C20 C 0.7311(3) 0.47082(17) 0.36152(19) 0.0545(19) Uani 1 1 d G . . . . C21 C 0.7798(3) 0.46694(17) 0.31823(18) 0.0545(19) Uani 1 1 d G . . . . H21 H 0.7847 0.4218 0.2985 0.065 Uiso 1 1 calc R . . . . C22 C 0.6875(5) 0.3996(4) 0.3754(4) 0.073(2) Uani 1 1 d . . . . . H22A H 0.7078 0.3911 0.4122 0.110 Uiso 1 1 calc GR . . . . H22B H 0.6940 0.3600 0.3472 0.110 Uiso 1 1 calc GR . . . . H22C H 0.6331 0.4030 0.3756 0.110 Uiso 1 1 calc GR . . . . C23 C 0.6664(5) 0.5399(4) 0.4352(3) 0.063(2) Uani 1 1 d . . . . . H23A H 0.6440 0.4909 0.4387 0.095 Uiso 1 1 calc R . . . . H23B H 0.6929 0.5636 0.4712 0.095 Uiso 1 1 calc R . . . . H23C H 0.6260 0.5663 0.4238 0.095 Uiso 1 1 calc R . . . . C24 C 0.7694(3) 0.67457(19) 0.41508(15) 0.0459(17) Uani 1 1 d . . . . . C25 C 0.7338(3) 0.7288(2) 0.39406(12) 0.0480(17) Uani 1 1 d G . . . . C26 C 0.7229(3) 0.7898(2) 0.43068(17) 0.0544(19) Uani 1 1 d G . . . . C27 C 0.7477(3) 0.7966(2) 0.48833(15) 0.061(2) Uani 1 1 d G . . . . H27 H 0.7405 0.8374 0.5128 0.073 Uiso 1 1 calc R . . . . C28 C 0.7833(3) 0.7424(2) 0.50935(12) 0.0569(19) Uani 1 1 d G . . . . C29 C 0.7941(3) 0.6814(2) 0.47273(16) 0.0495(18) Uani 1 1 d G . . . . C30 C 0.8375(5) 0.6262(4) 0.4960(3) 0.065(2) Uani 1 1 d . . . . . H30A H 0.8404 0.5873 0.4661 0.098 Uiso 1 1 calc R . . . . H30B H 0.8891 0.6492 0.5113 0.098 Uiso 1 1 calc R . . . . H30C H 0.8105 0.6067 0.5256 0.098 Uiso 1 1 calc R . . . . C31 C 0.8098(6) 0.7528(5) 0.5723(3) 0.079(2) Uani 1 1 d . . . . . H31A H 0.8333 0.7118 0.5812 0.118 Uiso 1 1 calc R . . . . H31B H 0.8472 0.7967 0.5822 0.118 Uiso 1 1 calc R . . . . H31C H 0.7658 0.7566 0.5936 0.118 Uiso 1 1 calc R . . . . C32 C 0.6670(5) 0.8999(4) 0.4307(3) 0.063(2) Uani 1 1 d . . . . . H32 H 0.6883 0.9139 0.4683 0.076 Uiso 1 1 calc R . . . . C33 C 0.6212(3) 0.9473(2) 0.4073(2) 0.066(2) Uani 1 1 d . . . . . C34 C 0.5835(3) 0.9343(2) 0.3524(2) 0.067(2) Uani 1 1 d G . . . . C35 C 0.5395(4) 0.9842(3) 0.3335(2) 0.082(3) Uani 1 1 d G . . . . C36 C 0.5331(4) 1.0473(3) 0.3695(3) 0.093(3) Uani 1 1 d G . . . . H36 H 0.5037 1.0808 0.3568 0.112 Uiso 1 1 calc R . . . . C37 C 0.5708(4) 1.0604(2) 0.4244(2) 0.095(3) Uani 1 1 d G . . . . C38 C 0.6148(4) 1.0104(3) 0.44330(19) 0.082(3) Uani 1 1 d G . . . . H38 H 0.6400 1.0192 0.4800 0.098 Uiso 1 1 calc R . . . . C39 C 0.5636(9) 1.1334(6) 0.4643(5) 0.133(5) Uani 1 1 d D . . . . C40 C 0.6061(10) 1.1967(6) 0.4407(7) 0.168(7) Uani 1 1 d . . . . . H40A H 0.5845 1.1968 0.4024 0.252 Uiso 1 1 calc R . . . . H40B H 0.6008 1.2415 0.4636 0.252 Uiso 1 1 calc R . . . . H40C H 0.6603 1.1923 0.4411 0.252 Uiso 1 1 calc R . . . . C41 C 0.4756(8) 1.1386(7) 0.4633(6) 0.158(6) Uani 1 1 d D . . . . H41A H 0.4492 1.0979 0.4784 0.238 Uiso 1 1 calc R . . . . H41B H 0.4691 1.1832 0.4859 0.238 Uiso 1 1 calc R . . . . H41C H 0.4541 1.1381 0.4248 0.238 Uiso 1 1 calc R . . . . C42 C 0.5966(12) 1.1320(8) 0.5250(6) 0.199(9) Uani 1 1 d . . . . . H42A H 0.5688 1.0913 0.5394 0.298 Uiso 1 1 calc R . . . . H42B H 0.6507 1.1274 0.5258 0.298 Uiso 1 1 calc R . . . . H42C H 0.5912 1.1765 0.5483 0.298 Uiso 1 1 calc R . . . . C43 C 0.4953(8) 0.9697(6) 0.2735(5) 0.113(4) Uani 1 1 d . . . . . C44 C 0.4345(9) 0.9004(8) 0.2660(7) 0.168(7) Uani 1 1 d . . . . . H44A H 0.3987 0.9050 0.2943 0.252 Uiso 1 1 calc R . . . . H44B H 0.4065 0.8937 0.2288 0.252 Uiso 1 1 calc R . . . . H44C H 0.4600 0.8590 0.2701 0.252 Uiso 1 1 calc R . . . . C45 C 0.5514(9) 0.9607(8) 0.2279(5) 0.146(6) Uani 1 1 d . . . . . H45A H 0.5901 1.0037 0.2319 0.219 Uiso 1 1 calc R . . . . H45B H 0.5764 0.9191 0.2322 0.219 Uiso 1 1 calc R . . . . H45C H 0.5230 0.9537 0.1909 0.219 Uiso 1 1 calc R . . . . C46 C 0.4514(11) 1.0342(8) 0.2588(7) 0.186(8) Uani 1 1 d . . . . . H46A H 0.4150 1.0427 0.2861 0.279 Uiso 1 1 calc R . . . . H46B H 0.4886 1.0777 0.2599 0.279 Uiso 1 1 calc R . . . . H46C H 0.4240 1.0213 0.2214 0.279 Uiso 1 1 calc R . . . . C47 C 1.0861(3) 0.9205(3) 0.2511(2) 0.068(2) Uani 1 1 d . . . . . C48 C 1.0622(3) 0.9329(3) 0.19664(19) 0.064(2) Uani 1 1 d G . . . . C49 C 1.0976(4) 0.9939(3) 0.17552(18) 0.076(2) Uani 1 1 d G . . . . H49 H 1.0817 1.0021 0.1391 0.092 Uiso 1 1 calc R . . . . C50 C 1.1569(4) 1.0425(3) 0.2089(2) 0.087(3) Uani 1 1 d G . . . . C51 C 1.1808(3) 1.0301(3) 0.2634(2) 0.087(3) Uani 1 1 d G . . . . H51 H 1.2205 1.0626 0.2857 0.105 Uiso 1 1 calc R . . . . C52 C 1.1454(4) 0.9691(3) 0.28450(18) 0.082(3) Uani 1 1 d G . . . . C53 C 1.1685(7) 0.9616(6) 0.3482(4) 0.108(4) Uani 1 1 d . . . . . C54 C 1.1962(8) 0.8871(7) 0.3506(6) 0.148(6) Uani 1 1 d . . . . . H54A H 1.1553 0.8485 0.3336 0.222 Uiso 1 1 calc R . . . . H54B H 1.2412 0.8850 0.3302 0.222 Uiso 1 1 calc R . . . . H54C H 1.2094 0.8815 0.3896 0.222 Uiso 1 1 calc R . . . . C55 C 1.0960(8) 0.9654(8) 0.3817(5) 0.143(5) Uani 1 1 d . . . . . H55A H 1.0539 0.9284 0.3638 0.215 Uiso 1 1 calc R . . . . H55B H 1.1087 0.9574 0.4201 0.215 Uiso 1 1 calc R . . . . H55C H 1.0806 1.0126 0.3819 0.215 Uiso 1 1 calc R . . . . C56 C 1.2362(9) 1.0198(7) 0.3758(5) 0.156(6) Uani 1 1 d . . . . . H56A H 1.2217 1.0673 0.3753 0.234 Uiso 1 1 calc R . . . . H56B H 1.2488 1.0126 0.4144 0.234 Uiso 1 1 calc R . . . . H56C H 1.2807 1.0161 0.3550 0.234 Uiso 1 1 calc R . . . . C57 C 1.1942(8) 1.1155(6) 0.1895(5) 0.121(4) Uani 1 1 d D . . . . C58 C 1.1659(11) 1.1230(8) 0.1320(6) 0.188(8) Uani 1 1 d . . . . . H58A H 1.1101 1.1111 0.1271 0.283 Uiso 1 1 calc R . . . . H58B H 1.1812 1.1724 0.1255 0.283 Uiso 1 1 calc R . . . . H58C H 1.1875 1.0904 0.1055 0.283 Uiso 1 1 calc R . . . . C59 C 1.2822(8) 1.1321(9) 0.2056(7) 0.173(7) Uani 1 1 d . . . . . H59A H 1.2936 1.1253 0.2444 0.259 Uiso 1 1 calc R . . . . H59B H 1.3072 1.0999 0.1812 0.259 Uiso 1 1 calc R . . . . H59C H 1.3009 1.1818 0.2013 0.259 Uiso 1 1 calc R . . . . C60 C 1.1664(11) 1.1807(7) 0.2268(7) 0.185(7) Uani 1 1 d D . . . . H60A H 1.1827 1.1802 0.2662 0.277 Uiso 1 1 calc R . . . . H60B H 1.1889 1.2260 0.2157 0.277 Uiso 1 1 calc R . . . . H60C H 1.1107 1.1756 0.2213 0.277 Uiso 1 1 calc R . . . . C61 C 0.9978(5) 0.8899(5) 0.1602(3) 0.067(2) Uani 1 1 d . . . . . H61 H 0.9875 0.9033 0.1245 0.081 Uiso 1 1 calc R . . . . C62 C 0.8901(2) 0.7916(2) 0.13613(17) 0.0496(18) Uani 1 1 d . . . . . C63 C 0.8551(3) 0.7306(2) 0.15748(13) 0.0523(19) Uani 1 1 d G . . . . C64 C 0.7963(3) 0.6814(2) 0.12416(17) 0.0473(17) Uani 1 1 d G . . . . C65 C 0.7725(2) 0.6931(2) 0.06949(17) 0.0555(19) Uani 1 1 d G . . . . C66 C 0.8074(3) 0.7541(3) 0.04814(14) 0.059(2) Uani 1 1 d G . . . . C67 C 0.8663(3) 0.8033(2) 0.08146(18) 0.059(2) Uani 1 1 d G . . . . H67 H 0.8897 0.8441 0.0672 0.071 Uiso 1 1 calc R . . . . C68 C 0.7813(5) 0.7720(5) -0.0102(3) 0.076(2) Uani 1 1 d . . . . . H68A H 0.7848 0.7318 -0.0388 0.114 Uiso 1 1 calc GR . . . . H68B H 0.8142 0.8149 -0.0175 0.114 Uiso 1 1 calc GR . . . . H68C H 0.7284 0.7808 -0.0111 0.114 Uiso 1 1 calc GR . . . . C69 C 0.7082(5) 0.6407(5) 0.0319(3) 0.069(2) Uani 1 1 d . . . . . H69A H 0.6895 0.6014 0.0519 0.104 Uiso 1 1 calc R . . . . H69B H 0.6662 0.6662 0.0222 0.104 Uiso 1 1 calc R . . . . H69C H 0.7284 0.6214 -0.0022 0.104 Uiso 1 1 calc R . . . . C70 C 0.7724(3) 0.60809(18) 0.14447(18) 0.0495(18) Uani 1 1 d . . . . . C71 C 0.7235(3) 0.60463(17) 0.18756(17) 0.0463(17) Uani 1 1 d G . . . . C72 C 0.6900(3) 0.5373(2) 0.20012(17) 0.0489(18) Uani 1 1 d G . . . . C73 C 0.7054(3) 0.47334(17) 0.16959(19) 0.0536(19) Uani 1 1 d G . . . . H73 H 0.6830 0.4283 0.1780 0.064 Uiso 1 1 calc R . . . . C74 C 0.7543(3) 0.47679(18) 0.12650(19) 0.0567(19) Uani 1 1 d G . . . . C75 C 0.7878(3) 0.5442(2) 0.11394(17) 0.0560(19) Uani 1 1 d G . . . . C76 C 0.8436(5) 0.5461(5) 0.0683(3) 0.072(2) Uani 1 1 d . . . . . H76A H 0.8620 0.5959 0.0643 0.108 Uiso 1 1 calc R . . . . H76B H 0.8870 0.5229 0.0791 0.108 Uiso 1 1 calc R . . . . H76C H 0.8171 0.5208 0.0328 0.108 Uiso 1 1 calc R . . . . C77 C 0.7688(5) 0.4043(4) 0.0937(4) 0.075(2) Uani 1 1 d . . . . . H77A H 0.8033 0.4143 0.0653 0.113 Uiso 1 1 calc R . . . . H77B H 0.7919 0.3765 0.1196 0.113 Uiso 1 1 calc R . . . . H77C H 0.7202 0.3770 0.0756 0.113 Uiso 1 1 calc R . . . . C78 C 0.5974(5) 0.4845(4) 0.2567(3) 0.058(2) Uani 1 1 d . . . . . H78 H 0.6079 0.4392 0.2413 0.069 Uiso 1 1 calc R . . . . C79 C 0.5386(3) 0.4845(2) 0.2953(2) 0.0552(19) Uani 1 1 d . . . . . C80 C 0.5159(3) 0.54698(19) 0.3227(2) 0.058(2) Uani 1 1 d G . . . . C81 C 0.4591(3) 0.5410(2) 0.3602(2) 0.066(2) Uani 1 1 d G . . . . C82 C 0.4251(3) 0.4726(3) 0.3703(2) 0.075(2) Uani 1 1 d G . . . . H82 H 0.3871 0.4686 0.3954 0.090 Uiso 1 1 calc R . . . . C83 C 0.4478(3) 0.4101(2) 0.3428(2) 0.073(2) Uani 1 1 d G . . . . C84 C 0.5046(3) 0.4160(2) 0.3053(2) 0.066(2) Uani 1 1 d G . . . . H84 H 0.5198 0.3742 0.2870 0.080 Uiso 1 1 calc R . . . . C85 C 0.4064(6) 0.3321(6) 0.3515(4) 0.092(3) Uani 1 1 d . . . . . C86 C 0.4082(9) 0.3292(6) 0.4151(5) 0.135(5) Uani 1 1 d . . . . . H86A H 0.3864 0.3694 0.4330 0.202 Uiso 1 1 calc R . . . . H86B H 0.3782 0.2841 0.4214 0.202 Uiso 1 1 calc R . . . . H86C H 0.4610 0.3321 0.4311 0.202 Uiso 1 1 calc R . . . . C87 C 0.3209(8) 0.3212(7) 0.3251(5) 0.136(5) Uani 1 1 d . . . . . H87A H 0.3197 0.3230 0.2850 0.203 Uiso 1 1 calc R . . . . H87B H 0.2945 0.2746 0.3313 0.203 Uiso 1 1 calc R . . . . H87C H 0.2955 0.3592 0.3426 0.203 Uiso 1 1 calc R . . . . C88 C 0.4404(9) 0.2691(5) 0.3219(6) 0.135(5) Uani 1 1 d . . . . . H88A H 0.4387 0.2720 0.2819 0.203 Uiso 1 1 calc R . . . . H88B H 0.4935 0.2717 0.3374 0.203 Uiso 1 1 calc R . . . . H88C H 0.4107 0.2238 0.3277 0.203 Uiso 1 1 calc R . . . . C89 C 0.4331(6) 0.6099(6) 0.3926(4) 0.089(3) Uani 1 1 d . . . . . C90 C 0.3943(7) 0.6509(7) 0.3498(5) 0.123(4) Uani 1 1 d . . . . . H90A H 0.4303 0.6648 0.3233 0.185 Uiso 1 1 calc R . . . . H90B H 0.3491 0.6199 0.3297 0.185 Uiso 1 1 calc R . . . . H90C H 0.3792 0.6938 0.3696 0.185 Uiso 1 1 calc R . . . . C91 C 0.5048(7) 0.6607(6) 0.4276(5) 0.111(4) Uani 1 1 d . . . . . H91A H 0.5288 0.6344 0.4544 0.167 Uiso 1 1 calc R . . . . H91B H 0.5418 0.6764 0.4023 0.167 Uiso 1 1 calc R . . . . H91C H 0.4880 0.7025 0.4477 0.167 Uiso 1 1 calc R . . . . C92 C 0.3723(8) 0.5895(7) 0.4335(6) 0.136(5) Uani 1 1 d . . . . . H92A H 0.3942 0.5635 0.4613 0.204 Uiso 1 1 calc R . . . . H92B H 0.3574 0.6332 0.4523 0.204 Uiso 1 1 calc R . . . . H92C H 0.3273 0.5592 0.4123 0.204 Uiso 1 1 calc R . . . . C93 C 1.0250(3) 0.7180(3) 0.46364(15) 0.062(2) Uani 1 1 d . . . . . C94 C 0.9976(3) 0.7705(2) 0.50008(19) 0.059(2) Uani 1 1 d G . . . . C95 C 1.0083(3) 0.7710(2) 0.55856(18) 0.066(2) Uani 1 1 d G . . . . H95 H 0.9900 0.8061 0.5829 0.080 Uiso 1 1 calc R . . . . C96 C 1.0463(4) 0.7189(3) 0.58060(15) 0.077(2) Uani 1 1 d G U . . . C97 C 1.0737(3) 0.6664(3) 0.5442(2) 0.077(3) Uani 1 1 d G . . . . H97 H 1.0992 0.6316 0.5589 0.093 Uiso 1 1 calc R . . . . C98 C 1.0630(3) 0.6660(3) 0.4857(2) 0.070(2) Uani 1 1 d G . . . . C99 C 1.0988(6) 0.6104(6) 0.4458(4) 0.093(3) Uani 1 1 d D . . . . C100 C 1.1576(8) 0.6485(8) 0.4109(6) 0.134(5) Uani 1 1 d . . . . . H10D H 1.1983 0.6797 0.4361 0.200 Uiso 1 1 calc R . . . . H10E H 1.1796 0.6125 0.3877 0.200 Uiso 1 1 calc R . . . . H10F H 1.1319 0.6772 0.3871 0.200 Uiso 1 1 calc R . . . . C101 C 1.0339(9) 0.5606(6) 0.4050(5) 0.126(4) Uani 1 1 d . . . . . H10G H 0.9967 0.5365 0.4267 0.190 Uiso 1 1 calc R . . . . H10H H 1.0084 0.5895 0.3812 0.190 Uiso 1 1 calc R . . . . H10I H 1.0562 0.5248 0.3818 0.190 Uiso 1 1 calc R . . . . C102 C 1.1438(9) 0.5604(7) 0.4784(5) 0.148(6) Uani 1 1 d D . . . . H10J H 1.1097 0.5348 0.5013 0.221 Uiso 1 1 calc R . . . . H10K H 1.1627 0.5259 0.4517 0.221 Uiso 1 1 calc R . . . . H10L H 1.1871 0.5896 0.5024 0.221 Uiso 1 1 calc R . . . . C103 C 1.0528(7) 0.7140(5) 0.6456(4) 0.092(3) Uani 1 1 d . U . . . C104 C 1.0101(11) 0.7661(7) 0.6790(4) 0.158(6) Uani 1 1 d . U . . . H10M H 1.0285 0.8150 0.6726 0.237 Uiso 1 1 calc R . . . . H10N H 0.9553 0.7539 0.6670 0.237 Uiso 1 1 calc R . . . . H10O H 1.0192 0.7627 0.7188 0.237 Uiso 1 1 calc R . . . . C105 C 1.1397(9) 0.7322(9) 0.6674(6) 0.168(6) Uani 1 1 d . U . . . H10P H 1.1679 0.6993 0.6464 0.251 Uiso 1 1 calc R . . . . H10Q H 1.1593 0.7814 0.6625 0.251 Uiso 1 1 calc R . . . . H10R H 1.1463 0.7274 0.7070 0.251 Uiso 1 1 calc R . . . . C106 C 1.0240(10) 0.6363(6) 0.6554(5) 0.151(6) Uani 1 1 d . U . . . H10S H 1.0515 0.6032 0.6339 0.226 Uiso 1 1 calc R . . . . H10T H 1.0331 0.6327 0.6951 0.226 Uiso 1 1 calc R . . . . H10U H 0.9693 0.6239 0.6434 0.226 Uiso 1 1 calc R . . . . C107 C 0.9547(4) 0.8242(4) 0.4808(3) 0.057(2) Uani 1 1 d . . . . . H107 H 0.9421 0.8590 0.5086 0.069 Uiso 1 1 calc R . . . . C108 C 0.8919(3) 0.8839(2) 0.40991(17) 0.0516(18) Uani 1 1 d . . . . . C109 C 0.8696(3) 0.87474(19) 0.35177(16) 0.0466(17) Uani 1 1 d G . . . . C110 C 0.8336(3) 0.9271(2) 0.32834(13) 0.0500(18) Uani 1 1 d G . . . . C111 C 0.8198(3) 0.9885(2) 0.36306(17) 0.057(2) Uani 1 1 d G . . . . C112 C 0.8421(3) 0.9977(2) 0.42121(16) 0.061(2) Uani 1 1 d G . . . . C113 C 0.8782(3) 0.9454(2) 0.44463(13) 0.063(2) Uani 1 1 d G . . . . H113 H 0.8931 0.9515 0.4835 0.075 Uiso 1 1 calc R . . . . C114 C 0.8298(6) 1.0655(4) 0.4610(3) 0.085(3) Uani 1 1 d . . . . . H11A H 0.8501 1.1086 0.4458 0.127 Uiso 1 1 calc GR . . . . H11B H 0.8565 1.0659 0.4979 0.127 Uiso 1 1 calc GR . . . . H11C H 0.7752 1.0643 0.4642 0.127 Uiso 1 1 calc GR . . . . C115 C 0.7743(5) 1.0423(4) 0.3385(3) 0.072(2) Uani 1 1 d . . . . . H11D H 0.7635 1.0285 0.2981 0.108 Uiso 1 1 calc R . . . . H11E H 0.7262 1.0421 0.3554 0.108 Uiso 1 1 calc R . . . . H11F H 0.8043 1.0904 0.3465 0.108 Uiso 1 1 calc R . . . . C116 C 0.8270(3) 0.9264(2) 0.26367(13) 0.0499(18) Uani 1 1 d . . . . . C117 C 0.7672(3) 0.8778(2) 0.23077(17) 0.0509(18) Uani 1 1 d G . . . . C118 C 0.7486(3) 0.8852(2) 0.17422(17) 0.0516(18) Uani 1 1 d G . . . . C119 C 0.7897(3) 0.9412(3) 0.15056(14) 0.065(2) Uani 1 1 d G . . . . H119 H 0.7773 0.9461 0.1127 0.078 Uiso 1 1 calc R . . . . C120 C 0.8495(3) 0.9898(2) 0.18346(19) 0.062(2) Uani 1 1 d G . . . . C121 C 0.8681(3) 0.9824(2) 0.24002(18) 0.060(2) Uani 1 1 d G . . . . C122 C 0.9361(5) 1.0330(4) 0.2745(4) 0.077(2) Uani 1 1 d . . . . . H12A H 0.9414 1.0210 0.3124 0.115 Uiso 1 1 calc R . . . . H12B H 0.9830 1.0274 0.2570 0.115 Uiso 1 1 calc R . . . . H12C H 0.9272 1.0825 0.2759 0.115 Uiso 1 1 calc R . . . . C123 C 0.8955(6) 1.0482(5) 0.1557(4) 0.092(3) Uani 1 1 d . . . . . H12D H 0.8743 1.0449 0.1168 0.138 Uiso 1 1 calc R . . . . H12E H 0.8924 1.0954 0.1757 0.138 Uiso 1 1 calc R . . . . H12F H 0.9490 1.0411 0.1569 0.138 Uiso 1 1 calc R . . . . C124 C 0.6545(5) 0.8313(4) 0.0938(3) 0.064(2) Uani 1 1 d . . . . . H124 H 0.6763 0.8679 0.0744 0.077 Uiso 1 1 calc R . . . . C125 C 0.5925(3) 0.7798(3) 0.06396(19) 0.067(2) Uani 1 1 d . . . . . C126 C 0.5511(3) 0.7243(3) 0.08800(15) 0.065(2) Uani 1 1 d G . . . . C127 C 0.4955(3) 0.6721(3) 0.0543(2) 0.077(2) Uani 1 1 d G . . . . C128 C 0.4813(3) 0.6754(3) -0.0035(2) 0.089(3) Uani 1 1 d G . . . . H128 H 0.4441 0.6405 -0.0261 0.107 Uiso 1 1 calc R . . . . C129 C 0.5227(4) 0.7309(4) -0.02754(15) 0.098(3) Uani 1 1 d DG U . . . C130 C 0.5783(3) 0.7831(3) 0.0062(2) 0.079(3) Uani 1 1 d G . . . . H130 H 0.6060 0.8202 -0.0099 0.095 Uiso 1 1 calc R . . . . C135 C 0.4482(6) 0.6095(6) 0.0801(4) 0.094(3) Uani 1 1 d . . . . . C136 C 0.4009(7) 0.6386(7) 0.1277(5) 0.129(4) Uani 1 1 d . . . . . H13A H 0.3657 0.6681 0.1127 0.194 Uiso 1 1 calc R . . . . H13B H 0.3717 0.5983 0.1417 0.194 Uiso 1 1 calc R . . . . H13C H 0.4358 0.6677 0.1582 0.194 Uiso 1 1 calc R . . . . C137 C 0.5035(8) 0.5631(6) 0.1047(5) 0.124(4) Uani 1 1 d . . . . . H13D H 0.5333 0.5447 0.0756 0.187 Uiso 1 1 calc R . . . . H13E H 0.5381 0.5924 0.1353 0.187 Uiso 1 1 calc R . . . . H13F H 0.4740 0.5230 0.1188 0.187 Uiso 1 1 calc R . . . . C138 C 0.3888(9) 0.5567(8) 0.0352(5) 0.153(6) Uani 1 1 d . . . . . H13G H 0.3525 0.5837 0.0184 0.230 Uiso 1 1 calc R . . . . H13H H 0.4162 0.5344 0.0061 0.230 Uiso 1 1 calc R . . . . H13I H 0.3611 0.5195 0.0535 0.230 Uiso 1 1 calc R . . . . C12 C 0.9198(9) 0.2960(11) 0.0509(9) 0.159(10) Uani 0.77(2) 1 d D U P A 1 H12G H 0.8817 0.2828 0.0761 0.239 Uiso 0.77(2) 1 calc GR . P A 1 H12H H 0.9228 0.2543 0.0235 0.239 Uiso 0.77(2) 1 calc GR . P A 1 H12I H 0.9049 0.3345 0.0315 0.239 Uiso 0.77(2) 1 calc GR . P A 1 C13 C 1.0181(16) 0.2682(10) 0.1239(7) 0.169(10) Uani 0.77(2) 1 d D U P A 1 H13J H 1.0685 0.2844 0.1446 0.254 Uiso 0.77(2) 1 calc GR . P A 1 H13K H 1.0174 0.2216 0.1015 0.254 Uiso 0.77(2) 1 calc GR . P A 1 H13L H 0.9794 0.2639 0.1502 0.254 Uiso 0.77(2) 1 calc GR . P A 1 C14 C 1.0579(12) 0.3303(10) 0.0407(8) 0.158(9) Uani 0.77(2) 1 d D . P A 1 H14A H 1.0459 0.3675 0.0188 0.237 Uiso 0.77(2) 1 calc GR . P A 1 H14B H 1.0535 0.2848 0.0161 0.237 Uiso 0.77(2) 1 calc GR . P A 1 H14C H 1.1100 0.3436 0.0591 0.237 Uiso 0.77(2) 1 calc GR . P A 1 C131 C 0.5173(16) 0.7315(15) -0.0973(15) 0.114(5) Uani 0.394(16) 1 d D U P B 1 C132 C 0.578(2) 0.688(2) -0.1210(13) 0.146(6) Uani 0.394(16) 1 d D U P B 1 H13M H 0.5669 0.6388 -0.1133 0.219 Uiso 0.394(16) 1 calc R . P B 1 H13N H 0.5763 0.6883 -0.1613 0.219 Uiso 0.394(16) 1 calc R . P B 1 H13O H 0.6288 0.7102 -0.1032 0.219 Uiso 0.394(16) 1 calc R . P B 1 C133 C 0.4368(16) 0.693(2) -0.1214(16) 0.146(6) Uani 0.394(16) 1 d D U P B 1 H13P H 0.4296 0.6441 -0.1134 0.219 Uiso 0.394(16) 1 calc R . P B 1 H13Q H 0.3985 0.7187 -0.1045 0.219 Uiso 0.394(16) 1 calc R . P B 1 H13R H 0.4309 0.6932 -0.1619 0.219 Uiso 0.394(16) 1 calc R . P B 1 C134 C 0.532(3) 0.8093(13) -0.1085(14) 0.175(17) Uani 0.394(16) 1 d D U P B 1 H13S H 0.5841 0.8313 -0.0924 0.262 Uiso 0.394(16) 1 calc R . P B 1 H13T H 0.5277 0.8103 -0.1487 0.262 Uiso 0.394(16) 1 calc R . P B 1 H13U H 0.4952 0.8359 -0.0913 0.262 Uiso 0.394(16) 1 calc R . P B 1 C1A C 0.5141(17) 0.6541(9) -0.1231(7) 0.146(6) Uani 0.606(16) 1 d D U P B 2 H1AA H 0.5655 0.6435 -0.1140 0.219 Uiso 0.606(16) 1 calc R . P B 2 H1AB H 0.4763 0.6176 -0.1117 0.219 Uiso 0.606(16) 1 calc R . P B 2 H1AC H 0.5050 0.6542 -0.1634 0.219 Uiso 0.606(16) 1 calc R . P B 2 C1B C 0.5679(14) 0.7851(14) -0.1126(9) 0.165(7) Uani 0.606(16) 1 d D U P B 2 H1BA H 0.6190 0.7750 -0.1017 0.247 Uiso 0.606(16) 1 calc R . P B 2 H1BB H 0.5594 0.7805 -0.1533 0.247 Uiso 0.606(16) 1 calc R . P B 2 H1BC H 0.5636 0.8338 -0.0963 0.247 Uiso 0.606(16) 1 calc R . P B 2 C1C C 0.4248(10) 0.7441(15) -0.1072(10) 0.146(6) Uani 0.606(16) 1 d D U P B 2 H1CA H 0.4168 0.7436 -0.1476 0.219 Uiso 0.606(16) 1 calc R . P B 2 H1CB H 0.3880 0.7065 -0.0962 0.219 Uiso 0.606(16) 1 calc R . P B 2 H1CC H 0.4179 0.7907 -0.0881 0.219 Uiso 0.606(16) 1 calc R . P B 2 C1D C 0.5069(11) 0.7306(10) -0.0911(9) 0.113(3) Uani 0.606(16) 1 d D U P B 2 C12A C 1.0848(17) 0.307(2) 0.095(3) 0.21(3) Uani 0.23(2) 1 d D U P A 2 H12J H 1.0980 0.3045 0.1343 0.308 Uiso 0.23(2) 1 calc R . P A 2 H12K H 1.0885 0.2606 0.0728 0.308 Uiso 0.23(2) 1 calc R . P A 2 H12L H 1.1200 0.3446 0.0827 0.308 Uiso 0.23(2) 1 calc R . P A 2 C13A C 0.947(3) 0.2628(18) 0.107(2) 0.136(16) Uani 0.23(2) 1 d D U P A 2 H13V H 0.9718 0.2503 0.1412 0.204 Uiso 0.23(2) 1 calc GR . P A 2 H13W H 0.9356 0.2205 0.0787 0.204 Uiso 0.23(2) 1 calc GR . P A 2 H13X H 0.8992 0.2800 0.1155 0.204 Uiso 0.23(2) 1 calc GR . P A 2 C14A C 0.979(4) 0.326(3) 0.0238(12) 0.145(19) Uani 0.23(2) 1 d D U P A 2 H14D H 0.9301 0.3435 0.0194 0.218 Uiso 0.23(2) 1 calc GR . P A 2 H14E H 0.9743 0.2780 0.0024 0.218 Uiso 0.23(2) 1 calc GR . P A 2 H14F H 1.0186 0.3584 0.0100 0.218 Uiso 0.23(2) 1 calc GR . P A 2 O15 O 0.2594(10) 0.6911(8) 0.7824(7) 0.260(7) Uiso 1 1 d D U . . . N7 N 0.2963(9) 0.8102(8) 0.7897(7) 0.184(5) Uiso 1 1 d D U . . . C139 C 0.2429(12) 0.7494(11) 0.8115(9) 0.212(7) Uiso 1 1 d D U . . . C140 C 0.3439(14) 0.8036(13) 0.7413(10) 0.240(10) Uiso 1 1 d D U . . . C141 C 0.3007(17) 0.8878(15) 0.8229(12) 0.261(11) Uiso 1 1 d . U . . . O16 O 0.265(3) 0.370(2) 0.1475(18) 0.59(3) Uiso 1 1 d D U . . . N8 N 0.2422(17) 0.4435(17) 0.2231(14) 0.352(12) Uiso 1 1 d D U . . . C142 C 0.2146(19) 0.381(2) 0.1812(17) 0.382(14) Uiso 1 1 d D U . . . C143 C 0.194(3) 0.463(2) 0.2651(16) 0.41(2) Uiso 1 1 d D U . . . C144 C 0.3215(18) 0.4772(19) 0.2244(15) 0.359(18) Uiso 1 1 d 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 Cu1 0.0520(6) 0.0408(6) 0.0460(6) 0.0057(4) 0.0092(4) 0.0068(5) Cu2 0.0676(7) 0.0427(6) 0.0636(7) 0.0054(5) 0.0285(5) 0.0080(6) Cu3 0.0779(8) 0.0499(6) 0.0500(6) 0.0020(5) 0.0061(5) 0.0246(6) Cu4 0.0673(7) 0.0579(7) 0.0483(6) 0.0089(5) 0.0023(5) -0.0047(6) Cu5 0.0742(8) 0.0573(7) 0.0487(6) 0.0131(5) 0.0074(5) 0.0219(6) Cu6 0.0706(8) 0.0639(7) 0.0506(7) 0.0207(5) 0.0000(5) -0.0104(6) Cu7 0.0653(7) 0.0561(7) 0.0616(7) 0.0075(5) 0.0260(5) 0.0086(6) O1 0.069(3) 0.044(3) 0.054(3) 0.008(2) 0.025(2) 0.009(3) O2 0.069(4) 0.090(4) 0.086(4) 0.014(3) 0.037(3) 0.011(3) O3 0.070(3) 0.040(3) 0.048(3) 0.005(2) 0.008(2) 0.016(2) O4 0.099(4) 0.071(4) 0.064(3) 0.001(3) 0.002(3) 0.045(3) O5 0.066(3) 0.052(3) 0.047(3) 0.013(2) 0.007(2) -0.001(3) O6 0.088(4) 0.092(4) 0.065(4) 0.035(3) -0.013(3) -0.038(4) O7 0.064(3) 0.038(3) 0.048(3) 0.000(2) 0.018(2) 0.008(2) O8 0.074(4) 0.053(3) 0.084(4) 0.001(3) 0.042(3) 0.007(3) O9 0.067(3) 0.042(3) 0.045(3) 0.008(2) 0.007(2) 0.015(2) O10 0.088(4) 0.081(4) 0.060(4) 0.014(3) 0.005(3) 0.040(3) O11 0.069(3) 0.050(3) 0.041(3) 0.006(2) 0.005(2) -0.001(3) O12 0.071(4) 0.082(4) 0.060(4) 0.013(3) -0.007(3) -0.025(3) O13 0.056(3) 0.047(3) 0.052(3) 0.006(2) 0.015(2) 0.013(2) O14 0.053(3) 0.057(3) 0.050(3) 0.013(2) 0.012(2) 0.008(2) N1 0.060(4) 0.051(4) 0.052(4) 0.002(3) 0.015(3) 0.010(3) N2 0.070(4) 0.048(4) 0.049(3) 0.006(3) 0.013(3) 0.020(3) N3 0.065(4) 0.057(4) 0.057(4) 0.023(3) 0.009(3) 0.000(4) N4 0.056(4) 0.045(4) 0.050(3) 0.004(3) 0.017(3) 0.003(3) N5 0.062(4) 0.045(3) 0.048(4) 0.011(3) 0.005(3) 0.007(3) N6 0.062(4) 0.060(4) 0.047(4) 0.009(3) 0.008(3) 0.000(3) C1 0.076(6) 0.079(6) 0.068(5) 0.004(5) 0.021(5) 0.040(6) C2 0.086(6) 0.074(6) 0.059(5) 0.010(4) 0.030(5) 0.042(5) C3 0.105(7) 0.085(7) 0.075(6) 0.011(5) 0.030(5) 0.043(6) C4 0.136(9) 0.114(7) 0.094(7) 0.000(6) 0.038(7) 0.072(7) C5 0.110(9) 0.136(10) 0.116(9) 0.025(8) 0.068(7) 0.052(8) C6 0.078(7) 0.099(7) 0.087(7) 0.004(5) 0.035(5) 0.029(6) C7 0.097(9) 0.136(10) 0.120(10) 0.015(8) 0.058(8) 0.027(8) C8 0.106(10) 0.175(14) 0.159(13) 0.023(11) 0.046(10) 0.015(10) C9 0.126(10) 0.132(10) 0.140(10) 0.048(8) 0.057(8) 0.009(9) C10 0.174(15) 0.219(17) 0.200(16) 0.042(13) 0.150(14) 0.047(13) C11 0.161(10) 0.117(8) 0.134(9) -0.021(7) 0.065(8) 0.057(7) C15 0.079(6) 0.053(5) 0.061(5) 0.011(4) 0.013(4) 0.017(4) C16 0.063(5) 0.047(5) 0.042(4) 0.005(3) 0.013(4) 0.010(4) C17 0.064(5) 0.044(4) 0.045(4) 0.011(3) 0.011(4) 0.005(4) C18 0.055(5) 0.040(4) 0.047(4) 0.008(3) 0.010(3) 0.013(4) C19 0.052(5) 0.044(4) 0.054(4) 0.011(4) 0.009(3) 0.004(4) C20 0.062(5) 0.044(5) 0.058(5) 0.014(4) 0.004(4) 0.004(4) C21 0.068(5) 0.040(4) 0.055(5) 0.000(3) 0.010(4) 0.012(4) C22 0.081(6) 0.053(5) 0.086(6) 0.018(4) 0.016(5) 0.000(5) C23 0.072(5) 0.057(5) 0.065(5) 0.015(4) 0.025(4) 0.005(4) C24 0.056(4) 0.043(4) 0.042(4) 0.009(3) 0.020(3) 0.008(4) C25 0.061(5) 0.042(4) 0.040(4) 0.005(3) 0.007(3) 0.006(4) C26 0.068(5) 0.047(4) 0.050(5) 0.005(4) 0.011(4) 0.015(4) C27 0.085(6) 0.058(5) 0.041(5) -0.001(4) 0.011(4) 0.018(5) C28 0.073(5) 0.061(5) 0.040(4) 0.012(4) 0.016(4) 0.012(4) C29 0.059(5) 0.048(4) 0.045(5) 0.015(3) 0.014(3) 0.006(4) C30 0.077(6) 0.063(5) 0.060(5) 0.021(4) 0.010(4) 0.014(5) C31 0.100(7) 0.092(6) 0.045(5) 0.009(4) 0.011(4) 0.020(6) C32 0.089(6) 0.053(5) 0.051(4) -0.001(4) 0.015(4) 0.023(5) C33 0.088(6) 0.053(5) 0.068(6) 0.013(4) 0.025(5) 0.032(5) C34 0.082(6) 0.059(5) 0.069(6) 0.009(4) 0.021(5) 0.033(5) C35 0.091(7) 0.072(6) 0.094(7) 0.013(5) 0.020(5) 0.042(6) C36 0.120(8) 0.083(7) 0.091(7) 0.016(6) 0.026(6) 0.051(6) C37 0.139(9) 0.065(6) 0.097(8) 0.010(5) 0.043(7) 0.051(6) C38 0.121(8) 0.062(5) 0.069(6) 0.000(5) 0.021(5) 0.040(6) C39 0.226(16) 0.073(8) 0.114(10) -0.007(6) 0.034(10) 0.082(9) C40 0.236(19) 0.067(8) 0.207(16) -0.005(9) 0.071(14) 0.039(10) C41 0.206(15) 0.123(10) 0.183(13) 0.019(9) 0.088(12) 0.111(11) C42 0.34(3) 0.145(12) 0.115(11) -0.056(9) -0.008(13) 0.147(15) C43 0.132(10) 0.098(8) 0.115(9) 0.002(6) -0.026(8) 0.072(8) C44 0.140(12) 0.144(13) 0.208(16) -0.021(11) -0.049(11) 0.060(11) C45 0.224(16) 0.158(12) 0.080(8) 0.030(7) 0.012(9) 0.099(12) C46 0.246(19) 0.159(13) 0.177(14) 0.024(11) -0.029(13) 0.140(14) C47 0.071(6) 0.055(5) 0.067(6) 0.012(4) 0.004(4) -0.021(5) C48 0.074(6) 0.066(5) 0.046(5) 0.019(4) 0.002(4) -0.012(5) C49 0.081(6) 0.076(6) 0.066(5) 0.026(5) -0.006(5) -0.017(5) C50 0.091(7) 0.077(6) 0.090(7) 0.037(5) 0.007(6) -0.013(6) C51 0.092(7) 0.079(6) 0.084(7) 0.033(5) -0.009(5) -0.022(6) C52 0.086(7) 0.088(7) 0.067(6) 0.020(5) -0.004(5) -0.008(6) C53 0.124(9) 0.113(9) 0.070(7) 0.025(6) -0.025(6) -0.027(8) C54 0.148(12) 0.121(10) 0.153(11) 0.067(9) -0.074(9) -0.041(9) C55 0.163(13) 0.192(14) 0.064(7) 0.019(8) 0.011(8) -0.009(11) C56 0.194(15) 0.125(10) 0.110(9) 0.026(8) -0.072(10) -0.060(10) C57 0.137(11) 0.100(9) 0.118(9) 0.051(7) 0.001(8) -0.033(8) C58 0.241(19) 0.165(13) 0.137(12) 0.104(11) -0.034(11) -0.084(13) C59 0.110(11) 0.192(16) 0.209(16) 0.098(13) -0.002(10) -0.050(11) C60 0.25(2) 0.085(9) 0.217(17) 0.043(11) 0.017(15) -0.010(11) C61 0.085(6) 0.070(6) 0.047(5) 0.019(4) 0.007(4) 0.002(5) C62 0.053(5) 0.045(4) 0.046(4) 0.006(3) 0.003(4) -0.007(4) C63 0.066(5) 0.051(5) 0.041(5) 0.005(4) 0.009(4) 0.012(4) C64 0.051(4) 0.053(4) 0.039(4) 0.004(3) 0.018(3) 0.007(4) C65 0.059(5) 0.063(5) 0.044(5) 0.006(4) 0.011(4) 0.010(4) C66 0.063(5) 0.074(5) 0.041(4) 0.010(4) 0.011(4) 0.008(5) C67 0.068(5) 0.062(5) 0.050(5) 0.021(4) 0.016(4) 0.003(5) C68 0.075(6) 0.099(7) 0.051(5) 0.018(4) 0.003(4) 0.002(5) C69 0.073(6) 0.077(6) 0.051(5) 0.002(4) 0.000(4) -0.001(5) C70 0.057(5) 0.045(4) 0.044(4) 0.001(3) 0.008(4) 0.004(4) C71 0.061(5) 0.039(4) 0.039(4) 0.002(3) 0.012(3) 0.008(4) C72 0.059(5) 0.048(5) 0.040(4) -0.003(3) 0.010(3) 0.015(4) C73 0.062(5) 0.038(4) 0.057(5) 0.002(3) 0.009(4) -0.001(4) C74 0.057(5) 0.048(5) 0.062(5) -0.004(4) 0.011(4) 0.007(4) C75 0.062(5) 0.056(5) 0.049(4) 0.002(4) 0.012(4) 0.007(4) C76 0.081(6) 0.070(5) 0.066(5) 0.000(4) 0.030(4) 0.014(5) C77 0.087(6) 0.065(5) 0.073(6) -0.010(4) 0.019(5) 0.020(5) C78 0.061(5) 0.049(5) 0.062(5) 0.001(4) 0.016(4) 0.005(4) C79 0.057(5) 0.049(5) 0.058(5) 0.008(4) 0.014(4) -0.003(4) C80 0.056(5) 0.061(5) 0.058(5) 0.006(4) 0.015(4) 0.008(4) C81 0.064(5) 0.069(6) 0.070(5) 0.012(4) 0.023(4) 0.009(5) C82 0.070(6) 0.074(6) 0.083(6) 0.015(5) 0.032(5) 0.004(5) C83 0.059(5) 0.080(6) 0.076(6) 0.030(5) 0.016(4) -0.020(5) C84 0.077(6) 0.053(5) 0.067(5) 0.007(4) 0.015(4) 0.000(5) C85 0.103(8) 0.086(7) 0.090(7) 0.032(5) 0.034(6) -0.011(6) C86 0.176(13) 0.094(8) 0.132(10) 0.046(7) 0.025(9) -0.019(9) C87 0.117(11) 0.137(11) 0.132(10) 0.033(8) 0.004(8) -0.052(9) C88 0.188(14) 0.056(6) 0.163(11) 0.024(7) 0.068(10) -0.011(8) C89 0.085(7) 0.095(7) 0.097(7) 0.015(6) 0.053(6) 0.022(6) C90 0.126(10) 0.120(9) 0.149(11) 0.039(8) 0.057(8) 0.061(8) C91 0.115(9) 0.097(8) 0.113(8) -0.024(6) 0.042(7) 0.006(7) C92 0.150(11) 0.122(9) 0.156(11) 0.021(8) 0.106(10) 0.037(9) C93 0.067(5) 0.068(5) 0.052(5) 0.020(4) -0.004(4) 0.013(5) C94 0.066(5) 0.047(4) 0.067(5) 0.016(4) 0.001(4) 0.009(4) C95 0.090(6) 0.053(5) 0.053(5) 0.015(4) -0.009(4) 0.004(5) C96 0.107(6) 0.054(4) 0.063(4) 0.015(4) -0.027(4) 0.006(5) C97 0.105(7) 0.061(5) 0.068(6) 0.023(4) -0.012(5) 0.020(5) C98 0.074(6) 0.050(5) 0.088(6) 0.018(4) 0.001(5) 0.016(5) C99 0.109(8) 0.096(7) 0.089(7) 0.034(6) 0.015(6) 0.047(7) C100 0.128(10) 0.162(12) 0.142(11) 0.055(9) 0.047(9) 0.077(10) C101 0.174(13) 0.100(8) 0.108(9) -0.004(7) 0.009(9) 0.050(9) C102 0.211(15) 0.141(11) 0.125(10) 0.039(8) 0.019(9) 0.124(11) C103 0.143(6) 0.062(5) 0.062(4) 0.013(4) -0.030(4) 0.010(5) C104 0.31(2) 0.118(9) 0.052(6) 0.013(6) -0.008(9) 0.087(12) C105 0.152(7) 0.214(15) 0.116(10) 0.022(10) -0.051(6) 0.001(7) C106 0.29(2) 0.076(7) 0.077(7) 0.028(6) 0.011(9) -0.002(9) C107 0.070(5) 0.052(4) 0.047(5) 0.009(3) 0.003(4) 0.000(4) C108 0.066(5) 0.042(4) 0.048(5) 0.012(3) 0.011(4) 0.008(4) C109 0.051(4) 0.040(4) 0.049(5) 0.015(3) 0.010(3) -0.004(4) C110 0.066(5) 0.040(4) 0.041(4) 0.006(3) -0.002(3) 0.001(4) C111 0.081(6) 0.036(4) 0.053(5) 0.008(3) 0.008(4) 0.008(4) C112 0.084(6) 0.041(4) 0.055(5) 0.004(4) 0.004(4) 0.007(4) C113 0.087(6) 0.055(5) 0.045(4) 0.009(4) 0.002(4) 0.011(5) C114 0.129(8) 0.064(5) 0.064(5) -0.001(4) 0.006(5) 0.034(6) C115 0.093(6) 0.058(5) 0.071(5) 0.014(4) 0.007(5) 0.029(5) C116 0.062(5) 0.040(4) 0.047(4) 0.009(3) 0.002(4) 0.006(4) C117 0.067(5) 0.038(4) 0.050(5) 0.012(4) 0.013(4) 0.007(4) C118 0.058(5) 0.051(4) 0.044(5) 0.008(4) 0.006(4) 0.002(4) C119 0.078(6) 0.067(5) 0.050(5) 0.016(4) 0.004(4) 0.007(5) C120 0.078(6) 0.053(5) 0.057(5) 0.023(4) 0.005(4) 0.003(5) C121 0.069(5) 0.039(4) 0.072(6) 0.013(4) 0.007(4) 0.003(4) C122 0.087(7) 0.057(5) 0.077(6) 0.009(4) -0.002(5) -0.011(5) C123 0.111(8) 0.090(7) 0.072(6) 0.038(5) -0.001(5) -0.012(6) C124 0.080(6) 0.058(5) 0.054(5) 0.018(4) 0.003(4) 0.001(5) C125 0.062(5) 0.069(5) 0.066(6) 0.018(4) 0.004(4) -0.005(5) C126 0.060(5) 0.082(6) 0.046(5) 0.003(4) -0.004(4) 0.002(5) C127 0.070(6) 0.084(6) 0.070(6) 0.014(5) 0.003(5) -0.008(5) C128 0.087(7) 0.112(8) 0.056(6) 0.008(5) -0.011(5) -0.011(6) C129 0.097(6) 0.131(7) 0.054(4) 0.017(4) -0.015(4) -0.012(6) C130 0.086(6) 0.099(7) 0.048(5) 0.017(5) -0.007(4) 0.002(6) C135 0.097(7) 0.104(8) 0.068(6) 0.007(5) -0.007(6) -0.018(7) C136 0.100(9) 0.148(11) 0.128(10) 0.020(8) 0.022(8) -0.024(8) C137 0.136(11) 0.100(8) 0.127(10) 0.030(7) -0.004(8) -0.018(8) C138 0.151(12) 0.159(12) 0.109(9) 0.019(8) -0.016(8) -0.089(11) C12 0.145(17) 0.141(17) 0.168(19) -0.066(14) 0.006(14) 0.034(14) C13 0.26(3) 0.105(13) 0.143(16) -0.008(11) 0.002(18) 0.077(17) C14 0.20(2) 0.159(17) 0.124(15) -0.032(12) 0.057(15) 0.066(16) C131 0.123(8) 0.148(9) 0.057(8) 0.025(6) -0.016(6) -0.021(8) C132 0.171(14) 0.161(8) 0.088(9) 0.011(7) 0.001(11) -0.018(8) C133 0.126(6) 0.199(17) 0.098(12) 0.034(13) -0.023(5) -0.015(7) C134 0.26(4) 0.163(14) 0.07(2) 0.044(13) -0.08(2) -0.046(15) C1A 0.172(14) 0.160(8) 0.088(9) 0.011(7) 0.001(11) -0.019(8) C1B 0.156(10) 0.230(11) 0.076(10) 0.056(8) -0.030(8) -0.080(9) C1C 0.126(6) 0.199(17) 0.098(12) 0.034(13) -0.023(5) -0.015(7) C1D 0.118(6) 0.151(7) 0.052(6) 0.023(5) -0.016(4) -0.029(5) C12A 0.170(18) 0.18(6) 0.28(7) 0.02(6) 0.07(2) 0.08(2) C13A 0.19(3) 0.106(13) 0.12(3) -0.045(15) 0.08(3) 0.049(17) C14A 0.12(4) 0.17(5) 0.136(14) -0.003(16) 0.064(15) 0.00(4) _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 Cu1 O1 2.170(5) . ? Cu1 O3 2.160(5) . ? Cu1 O5 2.139(5) . ? Cu1 O7 2.047(5) . ? Cu1 O9 2.052(5) . ? Cu1 O11 2.162(5) . ? Cu2 O3 2.433(5) . ? Cu2 O7 1.976(4) . ? Cu2 O8 1.865(5) . ? Cu2 O13 1.996(4) . ? Cu2 N4 1.904(6) . ? Cu3 O3 1.964(4) . ? Cu3 O4 1.856(5) . ? Cu3 O13 1.974(5) . ? Cu3 N2 1.912(6) . ? Cu4 O11 1.961(5) . ? Cu4 O12 1.868(5) . ? Cu4 O13 1.990(4) . ? Cu4 N6 1.893(6) . ? Cu5 O9 1.966(4) . ? Cu5 O10 1.856(5) . ? Cu5 O14 2.000(4) . ? Cu5 N5 1.907(6) . ? Cu6 O5 1.950(5) . ? Cu6 O6 1.850(6) . ? Cu6 O14 1.970(4) . ? Cu6 N3 1.905(6) . ? Cu7 O1 1.966(4) . ? Cu7 O2 1.880(5) . ? Cu7 O14 1.982(5) . ? Cu7 N1 1.904(6) . ? O1 C17 1.369(5) . ? O2 C1 1.321(7) . ? O3 C25 1.369(5) . ? O4 C34 1.334(6) . ? O5 C63 1.368(5) . ? O6 C47 1.337(6) . ? O7 C71 1.384(5) . ? O8 C80 1.335(6) . ? O9 C109 1.368(5) . ? O10 C93 1.336(6) . ? O11 C117 1.362(6) . ? O12 C126 1.341(6) . ? N1 C15 1.298(9) . ? N1 C16 1.414(6) . ? N2 C26 1.411(6) . ? N2 C32 1.294(9) . ? N3 C61 1.310(9) . ? N3 C62 1.400(7) . ? N4 C72 1.404(6) . ? N4 C78 1.283(9) . ? N5 C107 1.309(9) . ? N5 C108 1.417(6) . ? N6 C118 1.438(7) . ? N6 C124 1.298(9) . ? C1 C2 1.3900 . ? C1 C6 1.3900 . ? C2 C3 1.3900 . ? C2 C15 1.420(9) . ? C3 C4 1.3900 . ? C4 C5 1.3900 . ? C4 C11 1.608(10) . ? C5 C6 1.3900 . ? C6 C7 1.540(14) . ? C7 C8 1.512(18) . ? C7 C9 1.541(17) . ? C7 C10 1.570(14) . ? C11 C12 1.556(14) . ? C11 C13 1.498(14) . ? C11 C14 1.529(13) . ? C11 C12A 1.544(17) . ? C11 C13A 1.522(19) . ? C11 C14A 1.505(18) . ? C16 C17 1.3900 . ? C16 C21 1.3900 . ? C17 C18 1.3900 . ? C18 C19 1.3900 . ? C18 C24 1.523(4) . ? C19 C20 1.3900 . ? C19 C23 1.513(7) . ? C20 C21 1.3900 . ? C20 C22 1.524(8) . ? C24 C25 1.3900 . ? C24 C29 1.3900 . ? C25 C26 1.3900 . ? C26 C27 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C28 C31 1.513(8) . ? C29 C30 1.503(8) . ? C32 C33 1.415(9) . ? C33 C34 1.3900 . ? C33 C38 1.3900 . ? C34 C35 1.3900 . ? C35 C36 1.3900 . ? C35 C43 1.539(12) . ? C36 C37 1.3900 . ? C37 C38 1.3900 . ? C37 C39 1.587(10) . ? C39 C40 1.502(17) . ? C39 C41 1.551(15) . ? C39 C42 1.519(18) . ? C43 C44 1.532(19) . ? C43 C45 1.532(17) . ? C43 C46 1.583(14) . ? C47 C48 1.3900 . ? C47 C52 1.3900 . ? C48 C49 1.3900 . ? C48 C61 1.434(9) . ? C49 C50 1.3900 . ? C50 C51 1.3900 . ? C50 C57 1.567(11) . ? C51 C52 1.3900 . ? C52 C53 1.568(10) . ? C53 C54 1.548(17) . ? C53 C55 1.557(17) . ? C53 C56 1.524(15) . ? C57 C58 1.449(16) . ? C57 C59 1.528(18) . ? C57 C60 1.573(14) . ? C62 C63 1.3900 . ? C62 C67 1.3900 . ? C63 C64 1.3900 . ? C64 C65 1.3900 . ? C64 C70 1.525(4) . ? C65 C66 1.3900 . ? C65 C69 1.518(8) . ? C66 C67 1.3900 . ? C66 C68 1.523(8) . ? C70 C71 1.3900 . ? C70 C75 1.3900 . ? C71 C72 1.3900 . ? C72 C73 1.3900 . ? C73 C74 1.3900 . ? C74 C75 1.3900 . ? C74 C77 1.540(8) . ? C75 C76 1.518(8) . ? C78 C79 1.432(8) . ? C79 C80 1.3900 . ? C79 C84 1.3900 . ? C80 C81 1.3900 . ? C81 C82 1.3900 . ? C81 C89 1.560(10) . ? C82 C83 1.3900 . ? C83 C84 1.3900 . ? C83 C85 1.578(10) . ? C85 C86 1.522(14) . ? C85 C87 1.544(16) . ? C85 C88 1.516(14) . ? C89 C90 1.526(15) . ? C89 C91 1.561(15) . ? C89 C92 1.540(12) . ? C93 C94 1.3900 . ? C93 C98 1.3900 . ? C94 C95 1.3900 . ? C94 C107 1.437(8) . ? C95 C96 1.3900 . ? C96 C97 1.3900 . ? C96 C103 1.559(9) . ? C97 C98 1.3900 . ? C98 C99 1.550(10) . ? C99 C100 1.527(15) . ? C99 C101 1.539(16) . ? C99 C102 1.550(11) . ? C103 C104 1.500(15) . ? C103 C105 1.537(17) . ? C103 C106 1.522(13) . ? C108 C109 1.3900 . ? C108 C113 1.3900 . ? C109 C110 1.3900 . ? C110 C111 1.3900 . ? C110 C116 1.535(4) . ? C111 C112 1.3900 . ? C111 C115 1.516(8) . ? C112 C113 1.3900 . ? C112 C114 1.535(8) . ? C116 C117 1.3900 . ? C116 C121 1.3900 . ? C117 C118 1.3900 . ? C118 C119 1.3900 . ? C119 C120 1.3900 . ? C120 C121 1.3900 . ? C120 C123 1.515(9) . ? C121 C122 1.512(9) . ? C124 C125 1.413(9) . ? C125 C126 1.3900 . ? C125 C130 1.3900 . ? C126 C127 1.3900 . ? C127 C128 1.3900 . ? C127 C135 1.555(11) . ? C128 C129 1.3900 . ? C129 C130 1.3900 . ? C129 C131 1.66(3) . ? C129 C1D 1.52(2) . ? C135 C136 1.546(15) . ? C135 C137 1.521(16) . ? C135 C138 1.563(14) . ? C131 C132 1.525(19) . ? C131 C133 1.510(19) . ? C131 C134 1.504(19) . ? C1A C1D 1.559(17) . ? C1B C1D 1.530(16) . ? C1C C1D 1.517(17) . ? O15 C139 1.296(16) . ? N7 C139 1.535(16) . ? N7 C140 1.480(13) . ? N7 C141 1.55(3) . ? O16 C142 1.258(19) . ? N8 C142 1.427(18) . ? N8 C143 1.410(19) . ? N8 C144 1.430(18) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 Cu1 O1 87.27(16) . . ? O3 Cu1 O11 83.15(17) . . ? O5 Cu1 O1 85.37(17) . . ? O5 Cu1 O3 170.08(17) . . ? O5 Cu1 O11 104.87(17) . . ? O7 Cu1 O1 102.06(18) . . ? O7 Cu1 O3 85.06(17) . . ? O7 Cu1 O5 89.99(17) . . ? O7 Cu1 O9 171.56(17) . . ? O7 Cu1 O11 83.71(17) . . ? O9 Cu1 O1 84.10(17) . . ? O9 Cu1 O3 101.12(18) . . ? O9 Cu1 O5 84.73(18) . . ? O9 Cu1 O11 91.28(17) . . ? O11 Cu1 O1 168.38(17) . . ? O7 Cu2 O3 79.60(17) . . ? O7 Cu2 O13 87.52(18) . . ? O8 Cu2 O3 98.2(2) . . ? O8 Cu2 O7 177.8(2) . . ? O8 Cu2 O13 92.0(2) . . ? O8 Cu2 N4 96.1(2) . . ? O13 Cu2 O3 74.48(17) . . ? N4 Cu2 O3 126.6(2) . . ? N4 Cu2 O7 85.2(2) . . ? N4 Cu2 O13 155.6(2) . . ? O3 Cu3 O13 86.69(18) . . ? O4 Cu3 O3 178.1(2) . . ? O4 Cu3 O13 93.2(2) . . ? O4 Cu3 N2 95.4(2) . . ? N2 Cu3 O3 85.3(2) . . ? N2 Cu3 O13 160.0(2) . . ? O11 Cu4 O13 87.50(19) . . ? O12 Cu4 O11 176.4(2) . . ? O12 Cu4 O13 91.8(2) . . ? O12 Cu4 N6 95.7(3) . . ? N6 Cu4 O11 86.1(2) . . ? N6 Cu4 O13 160.3(2) . . ? O9 Cu5 O14 89.10(18) . . ? O10 Cu5 O9 179.1(2) . . ? O10 Cu5 O14 90.4(2) . . ? O10 Cu5 N5 95.5(2) . . ? N5 Cu5 O9 85.2(2) . . ? N5 Cu5 O14 158.4(2) . . ? O5 Cu6 O14 87.42(19) . . ? O6 Cu6 O5 175.3(3) . . ? O6 Cu6 O14 92.2(2) . . ? O6 Cu6 N3 96.3(3) . . ? N3 Cu6 O5 85.5(2) . . ? N3 Cu6 O14 160.5(2) . . ? O1 Cu7 O14 86.84(19) . . ? O2 Cu7 O1 177.6(2) . . ? O2 Cu7 O14 93.5(2) . . ? O2 Cu7 N1 94.9(3) . . ? N1 Cu7 O1 85.5(2) . . ? N1 Cu7 O14 159.7(2) . . ? Cu7 O1 Cu1 105.3(2) . . ? C17 O1 Cu1 122.3(4) . . ? C17 O1 Cu7 109.3(3) . . ? C1 O2 Cu7 127.4(5) . . ? Cu1 O3 Cu2 88.75(16) . . ? Cu3 O3 Cu1 106.0(2) . . ? Cu3 O3 Cu2 91.04(18) . . ? C25 O3 Cu1 122.2(4) . . ? C25 O3 Cu2 133.9(3) . . ? C25 O3 Cu3 109.1(3) . . ? C34 O4 Cu3 127.5(4) . . ? Cu6 O5 Cu1 106.9(2) . . ? C63 O5 Cu1 121.2(4) . . ? C63 O5 Cu6 108.6(3) . . ? C47 O6 Cu6 127.8(4) . . ? Cu2 O7 Cu1 106.24(19) . . ? C71 O7 Cu1 123.2(3) . . ? C71 O7 Cu2 108.7(3) . . ? C80 O8 Cu2 127.1(4) . . ? Cu5 O9 Cu1 107.9(2) . . ? C109 O9 Cu1 124.4(4) . . ? C109 O9 Cu5 109.2(3) . . ? C93 O10 Cu5 127.3(4) . . ? Cu4 O11 Cu1 106.4(2) . . ? C117 O11 Cu1 120.4(4) . . ? C117 O11 Cu4 109.3(3) . . ? C126 O12 Cu4 126.2(4) . . ? Cu3 O13 Cu2 105.2(2) . . ? Cu3 O13 Cu4 103.8(2) . . ? Cu4 O13 Cu2 105.02(19) . . ? Cu6 O14 Cu5 103.4(2) . . ? Cu6 O14 Cu7 107.3(2) . . ? Cu7 O14 Cu5 105.0(2) . . ? C15 N1 Cu7 124.7(5) . . ? C15 N1 C16 124.2(6) . . ? C16 N1 Cu7 111.0(4) . . ? C26 N2 Cu3 111.0(4) . . ? C32 N2 Cu3 123.4(5) . . ? C32 N2 C26 125.6(6) . . ? C61 N3 Cu6 123.0(5) . . ? C61 N3 C62 124.9(6) . . ? C62 N3 Cu6 111.9(4) . . ? C72 N4 Cu2 112.2(4) . . ? C78 N4 Cu2 123.3(5) . . ? C78 N4 C72 124.3(5) . . ? C107 N5 Cu5 123.4(5) . . ? C107 N5 C108 125.1(5) . . ? C108 N5 Cu5 111.5(4) . . ? C118 N6 Cu4 111.1(4) . . ? C124 N6 Cu4 124.0(6) . . ? C124 N6 C118 124.7(6) . . ? O2 C1 C2 122.3(5) . . ? O2 C1 C6 117.7(5) . . ? C2 C1 C6 120.0 . . ? C1 C2 C3 120.0 . . ? C1 C2 C15 125.2(5) . . ? C3 C2 C15 114.7(5) . . ? C4 C3 C2 120.0 . . ? C3 C4 C11 117.2(6) . . ? C5 C4 C3 120.0 . . ? C5 C4 C11 122.7(6) . . ? C4 C5 C6 120.0 . . ? C1 C6 C7 121.0(6) . . ? C5 C6 C1 120.0 . . ? C5 C6 C7 119.0(6) . . ? C6 C7 C10 113.5(11) . . ? C8 C7 C6 110.7(11) . . ? C8 C7 C9 109.3(12) . . ? C8 C7 C10 106.8(11) . . ? C9 C7 C6 111.8(9) . . ? C9 C7 C10 104.5(11) . . ? C12 C11 C4 111.3(9) . . ? C13 C11 C4 110.3(11) . . ? C13 C11 C12 109.9(12) . . ? C13 C11 C14 112.8(11) . . ? C14 C11 C4 107.9(10) . . ? C14 C11 C12 104.6(10) . . ? C12A C11 C4 104.0(13) . . ? C13A C11 C4 112.9(16) . . ? C13A C11 C12A 108.0(16) . . ? C14A C11 C4 110(2) . . ? C14A C11 C12A 110.2(16) . . ? C14A C11 C13A 111.7(17) . . ? N1 C15 C2 125.2(7) . . ? C17 C16 N1 115.3(4) . . ? C17 C16 C21 120.0 . . ? C21 C16 N1 124.6(4) . . ? O1 C17 C16 117.3(3) . . ? O1 C17 C18 122.6(3) . . ? C16 C17 C18 120.0 . . ? C17 C18 C24 118.3(3) . . ? C19 C18 C17 120.0 . . ? C19 C18 C24 120.8(3) . . ? C18 C19 C20 120.0 . . ? C18 C19 C23 121.9(4) . . ? C20 C19 C23 118.0(4) . . ? C19 C20 C22 121.9(4) . . ? C21 C20 C19 120.0 . . ? C21 C20 C22 118.1(4) . . ? C20 C21 C16 120.0 . . ? C25 C24 C18 118.6(3) . . ? C25 C24 C29 120.0 . . ? C29 C24 C18 120.1(3) . . ? O3 C25 C24 122.2(3) . . ? O3 C25 C26 117.8(3) . . ? C24 C25 C26 120.0 . . ? C25 C26 N2 114.9(3) . . ? C27 C26 N2 125.0(3) . . ? C27 C26 C25 120.0 . . ? C28 C27 C26 120.0 . . ? C27 C28 C29 120.0 . . ? C27 C28 C31 117.9(4) . . ? C29 C28 C31 122.1(4) . . ? C24 C29 C30 121.2(4) . . ? C28 C29 C24 120.0 . . ? C28 C29 C30 118.7(4) . . ? N2 C32 C33 126.7(7) . . ? C34 C33 C32 124.4(4) . . ? C34 C33 C38 120.0 . . ? C38 C33 C32 115.6(4) . . ? O4 C34 C33 122.3(4) . . ? O4 C34 C35 117.7(4) . . ? C33 C34 C35 120.0 . . ? C34 C35 C43 120.8(5) . . ? C36 C35 C34 120.0 . . ? C36 C35 C43 119.1(5) . . ? C35 C36 C37 120.0 . . ? C36 C37 C39 119.0(6) . . ? C38 C37 C36 120.0 . . ? C38 C37 C39 121.0(6) . . ? C37 C38 C33 120.0 . . ? C40 C39 C37 108.4(10) . . ? C40 C39 C41 110.4(11) . . ? C40 C39 C42 110.5(14) . . ? C41 C39 C37 107.1(10) . . ? C42 C39 C37 111.1(8) . . ? C42 C39 C41 109.1(12) . . ? C35 C43 C46 113.5(9) . . ? C44 C43 C35 111.3(11) . . ? C44 C43 C46 107.3(12) . . ? C45 C43 C35 110.9(10) . . ? C45 C43 C44 108.2(11) . . ? C45 C43 C46 105.3(11) . . ? O6 C47 C48 121.9(4) . . ? O6 C47 C52 118.1(4) . . ? C48 C47 C52 120.0 . . ? C47 C48 C61 124.9(5) . . ? C49 C48 C47 120.0 . . ? C49 C48 C61 114.9(5) . . ? C50 C49 C48 120.0 . . ? C49 C50 C51 120.0 . . ? C49 C50 C57 122.3(6) . . ? C51 C50 C57 117.5(6) . . ? C52 C51 C50 120.0 . . ? C47 C52 C53 121.7(5) . . ? C51 C52 C47 120.0 . . ? C51 C52 C53 118.1(5) . . ? C54 C53 C52 108.9(9) . . ? C54 C53 C55 109.6(10) . . ? C55 C53 C52 109.0(9) . . ? C56 C53 C52 112.4(8) . . ? C56 C53 C54 106.4(10) . . ? C56 C53 C55 110.5(11) . . ? C50 C57 C60 108.2(9) . . ? C58 C57 C50 113.3(10) . . ? C58 C57 C59 117.2(12) . . ? C58 C57 C60 103.4(13) . . ? C59 C57 C50 112.0(10) . . ? C59 C57 C60 101.2(12) . . ? N3 C61 C48 125.9(6) . . ? C63 C62 N3 113.7(4) . . ? C63 C62 C67 120.0 . . ? C67 C62 N3 126.2(4) . . ? O5 C63 C62 118.6(4) . . ? O5 C63 C64 121.1(4) . . ? C64 C63 C62 120.0 . . ? C63 C64 C65 120.0 . . ? C63 C64 C70 117.4(3) . . ? C65 C64 C70 121.4(3) . . ? C64 C65 C69 121.6(4) . . ? C66 C65 C64 120.0 . . ? C66 C65 C69 118.4(4) . . ? C65 C66 C68 122.6(5) . . ? C67 C66 C65 120.0 . . ? C67 C66 C68 117.4(5) . . ? C66 C67 C62 120.0 . . ? C71 C70 C64 118.8(3) . . ? C71 C70 C75 120.0 . . ? C75 C70 C64 120.2(3) . . ? O7 C71 C70 122.3(3) . . ? O7 C71 C72 117.6(3) . . ? C70 C71 C72 120.0 . . ? C71 C72 N4 114.8(4) . . ? C73 C72 N4 125.0(4) . . ? C73 C72 C71 120.0 . . ? C72 C73 C74 120.0 . . ? C73 C74 C75 120.0 . . ? C73 C74 C77 117.9(4) . . ? C75 C74 C77 122.1(4) . . ? C70 C75 C76 121.2(4) . . ? C74 C75 C70 120.0 . . ? C74 C75 C76 118.7(4) . . ? N4 C78 C79 126.8(6) . . ? C80 C79 C78 124.5(4) . . ? C80 C79 C84 120.0 . . ? C84 C79 C78 115.5(4) . . ? O8 C80 C79 122.1(4) . . ? O8 C80 C81 117.8(4) . . ? C79 C80 C81 120.0 . . ? C80 C81 C89 121.5(5) . . ? C82 C81 C80 120.0 . . ? C82 C81 C89 118.5(5) . . ? C81 C82 C83 120.0 . . ? C82 C83 C84 120.0 . . ? C82 C83 C85 120.3(5) . . ? C84 C83 C85 119.6(5) . . ? C83 C84 C79 120.0 . . ? C86 C85 C83 108.2(8) . . ? C86 C85 C87 109.4(9) . . ? C86 C85 C88 110.9(10) . . ? C87 C85 C83 108.6(9) . . ? C88 C85 C83 114.5(7) . . ? C88 C85 C87 105.2(10) . . ? C90 C89 C81 109.3(8) . . ? C90 C89 C91 110.2(9) . . ? C90 C89 C92 106.5(9) . . ? C91 C89 C81 110.3(7) . . ? C92 C89 C81 111.9(8) . . ? C92 C89 C91 108.6(9) . . ? O10 C93 C94 123.0(4) . . ? O10 C93 C98 116.9(4) . . ? C94 C93 C98 120.0 . . ? C93 C94 C107 123.6(4) . . ? C95 C94 C93 120.0 . . ? C95 C94 C107 116.4(4) . . ? C94 C95 C96 120.0 . . ? C95 C96 C103 121.1(5) . . ? C97 C96 C95 120.0 . . ? C97 C96 C103 118.7(5) . . ? C98 C97 C96 120.0 . . ? C93 C98 C99 120.5(4) . . ? C97 C98 C93 120.0 . . ? C97 C98 C99 119.4(4) . . ? C100 C99 C98 111.9(8) . . ? C100 C99 C101 109.0(10) . . ? C100 C99 C102 105.5(9) . . ? C101 C99 C98 109.9(8) . . ? C101 C99 C102 107.3(10) . . ? C102 C99 C98 113.1(8) . . ? C104 C103 C96 113.5(7) . . ? C104 C103 C105 108.5(10) . . ? C104 C103 C106 109.9(11) . . ? C105 C103 C96 107.0(9) . . ? C106 C103 C96 110.1(7) . . ? C106 C103 C105 107.6(11) . . ? N5 C107 C94 126.3(6) . . ? C109 C108 N5 114.4(3) . . ? C109 C108 C113 120.0 . . ? C113 C108 N5 125.5(3) . . ? O9 C109 C108 118.0(3) . . ? O9 C109 C110 121.9(3) . . ? C108 C109 C110 120.0 . . ? C109 C110 C116 119.4(3) . . ? C111 C110 C109 120.0 . . ? C111 C110 C116 119.0(3) . . ? C110 C111 C115 120.1(4) . . ? C112 C111 C110 120.0 . . ? C112 C111 C115 119.7(4) . . ? C111 C112 C113 120.0 . . ? C111 C112 C114 121.9(4) . . ? C113 C112 C114 118.1(4) . . ? C112 C113 C108 120.0 . . ? C117 C116 C110 117.9(3) . . ? C117 C116 C121 120.0 . . ? C121 C116 C110 120.7(3) . . ? O11 C117 C116 121.4(3) . . ? O11 C117 C118 118.4(3) . . ? C118 C117 C116 120.0 . . ? C117 C118 N6 114.1(4) . . ? C117 C118 C119 120.0 . . ? C119 C118 N6 125.9(4) . . ? C120 C119 C118 120.0 . . ? C119 C120 C123 118.7(5) . . ? C121 C120 C119 120.0 . . ? C121 C120 C123 121.3(5) . . ? C116 C121 C122 120.3(4) . . ? C120 C121 C116 120.0 . . ? C120 C121 C122 119.6(4) . . ? N6 C124 C125 126.5(7) . . ? C126 C125 C124 123.8(5) . . ? C126 C125 C130 120.0 . . ? C130 C125 C124 116.0(5) . . ? O12 C126 C125 123.2(4) . . ? O12 C126 C127 116.7(4) . . ? C125 C126 C127 120.0 . . ? C126 C127 C135 121.0(5) . . ? C128 C127 C126 120.0 . . ? C128 C127 C135 119.0(5) . . ? C127 C128 C129 120.0 . . ? C128 C129 C131 122.2(10) . . ? C128 C129 C1D 117.9(7) . . ? C130 C129 C128 120.0 . . ? C130 C129 C131 117.3(10) . . ? C130 C129 C1D 122.0(7) . . ? C129 C130 C125 120.0 . . ? C127 C135 C138 113.1(8) . . ? C136 C135 C127 112.3(9) . . ? C136 C135 C138 106.5(10) . . ? C137 C135 C127 109.6(8) . . ? C137 C135 C136 108.6(9) . . ? C137 C135 C138 106.5(10) . . ? C132 C131 C129 108(2) . . ? C133 C131 C129 107(2) . . ? C133 C131 C132 109.5(18) . . ? C134 C131 C129 109(2) . . ? C134 C131 C132 111.2(18) . . ? C134 C131 C133 112.3(19) . . ? C129 C1D C1A 109.4(14) . . ? C129 C1D C1B 111.2(14) . . ? C1B C1D C1A 105.8(14) . . ? C1C C1D C129 111.6(15) . . ? C1C C1D C1A 106.9(14) . . ? C1C C1D C1B 111.6(15) . . ? C139 N7 C141 115.6(17) . . ? C140 N7 C139 127.9(16) . . ? C140 N7 C141 116.5(18) . . ? O15 C139 N7 102.2(14) . . ? C142 N8 C144 117.7(18) . . ? C143 N8 C142 119(2) . . ? C143 N8 C144 123(3) . . ? O16 C142 N8 112(2) . . ? _shelx_res_file ; sad.res created by SHELXL-2014/7 TITL sad in P-1 CELL 1.54178 17.4508 18.7149 23.8379 97.485 94.706 98.437 ZERR 2 0.0006 0.0006 0.0008 0.001 0.002 0.002 LATT 1 SFAC C H Cu N O UNIT 288 336 14 16 32 DFIX 1.55 C39 C41 DFIX 1.5 C60 C57 DFIX 1.55 C99 C102 DFIX 2.5 C14A C12A DFIX 2.5 C12 C14 DFIX 2.5 C14 C13 DFIX 2.5 C12 C13 DFIX 2.5 C13A C12A DFIX 2.5 C13A C14A DFIX 1.51 C14 C11 C12A C11 C13 C11 C13A C11 C14A C11 C12 C11 DFIX 2.5 C133 C132 DFIX 2.5 C1C C1A DFIX 2.5 C133 C134 DFIX 2.5 C132 C134 DFIX 2.5 C1B C1C DFIX 2.5 C1B C1A DFIX 1.51 C4 C11 DFIX 2.5 C4 C12A DFIX 1.5 N7 C139 DFIX 1.5 N7 C140 DFIX 1.52 N7 C140 DFIX 1.24 C139 O15 DFIX 2.35 O15 N7 DFIX 1.4 N8 C143 N8 C144 DFIX 1.4 N8 C142 DFIX 1.25 O16 C142 DFIX 2.23 N8 O16 DFIX 2.45 C142 C143 DFIX 2.45 C142 C144 DFIX 2.5 C1B C129 DFIX 2.5 C1A C129 DFIX 1.51 C1A C1D C133 C131 C132 C131 C134 C131 C1C C1D C1B C1D SIMU 0.02 0.08 1.7 C11 C12A SIMU 0.02 0.08 1.7 C11 C14A SIMU 0.02 0.08 1.7 C11 C13A SIMU 0.01 0.08 1.7 C13 C13A SIMU 0.01 0.08 1.7 C12 C13A SIMU 0.01 0.08 1.7 C133 C1C SIMU 0.001 0.002 2 C132 C1A SIMU 0.01 1.7 2 C1C C1D SIMU 0.01 1.7 2 C1A C1D SIMU 0.001 1.7 2 C1B C1D SIMU 0.001 0.08 1.7 C134 C1B SIMU 0.01 0.08 1.7 C103 C96 SIMU 0.01 0.08 1.7 C103 C104 SIMU 0.01 0.08 1.7 C105 C103 SIMU 0.01 0.08 1.7 C103 C106 SIMU 0.02 0.08 1.7 C4 C11 SIMU 0.01 0.08 1.7 N7 C141 SIMU 0.01 0.08 1.7 N7 C140 SIMU 0.01 0.08 1.7 N7 C139 SIMU 0.01 0.08 1.7 O15 C139 SIMU 0.01 0.08 1.7 N8 C143 SIMU 0.01 0.08 1.7 N8 C144 SIMU 0.01 0.08 1.7 N8 C142 SIMU 0.01 0.08 1.7 O16 C142 SIMU 0.01 0.08 1.7 O16 C142 SIMU 0.01 0.08 1.7 C142 N8 SIMU 0.01 0.08 1.7 C144 N8 SIMU 0.01 0.08 1.7 N8 C143 SIMU 0.01 1.7 2 C129 C1D SIMU 0.01 0.08 1.7 C131 C134 SIMU 0.01 0.08 1.7 C131 C133 SIMU 0.01 0.08 1.7 C129 C131 SIMU 0.01 0.08 1.7 C131 C132 RIGU C11 C12A RIGU C11 C14A RIGU 0.001 0.001 C11 C13A RIGU 0.001 0.001 C12 C13A RIGU 0.001 0.001 C13 C13A RIGU 0.001 0.004 C133 C1C RIGU 0.0001 0.004 C132 C1A RIGU 0.001 0.001 C1C C1D RIGU 0.001 0.001 C1A C1D RIGU 0.0001 0.0001 C1B C1D RIGU 0.0001 0.004 C134 C1B RIGU 0.002 0.004 C103 C96 RIGU 0.002 0.004 C103 C105 RIGU 0.002 0.004 C104 C105 RIGU 0.002 0.004 C106 C105 RIGU C4 C11 RIGU C129 C1D RIGU C131 C134 RIGU C129 C131 RIGU C131 C133 RIGU C131 C132 EADP C1C C133 L.S. 10 PLAN 100 TEMP 23 BOND fmap 2 acta OMIT -3 100 OMIT -1 2 0 OMIT 0 2 4 OMIT -2 -2 1 OMIT 1 2 0 OMIT -1 -1 4 REM REM REM WGHT 0.113700 22.242603 FVAR 0.24964 0.39424 0.77080 CU1 3 0.794078 0.734978 0.275218 11.00000 0.05202 0.04076 = 0.04601 0.00565 0.00916 0.00678 CU2 3 0.624112 0.638217 0.267410 11.00000 0.06757 0.04273 = 0.06357 0.00536 0.02845 0.00802 CU3 3 0.645895 0.801360 0.327560 11.00000 0.07791 0.04987 = 0.05003 0.00196 0.00614 0.02459 CU4 3 0.643402 0.769296 0.195635 11.00000 0.06733 0.05791 = 0.04832 0.00895 0.00231 -0.00471 CU5 3 0.949624 0.761435 0.364930 11.00000 0.07424 0.05727 = 0.04872 0.01310 0.00740 0.02189 CU6 3 0.968808 0.793495 0.241430 11.00000 0.07059 0.06392 = 0.05065 0.02073 -0.00003 -0.01039 CU7 3 0.928777 0.629288 0.264964 11.00000 0.06532 0.05612 = 0.06164 0.00755 0.02602 0.00860 O1 5 0.853177 0.658689 0.316641 11.00000 0.06879 0.04352 = 0.05388 0.00844 0.02501 0.00875 O2 5 0.998586 0.602283 0.213050 11.00000 0.06878 0.08998 = 0.08625 0.01430 0.03723 0.01140 O3 5 0.711125 0.725944 0.337365 11.00000 0.06991 0.04040 = 0.04809 0.00514 0.00803 0.01559 O4 5 0.586412 0.873821 0.316680 11.00000 0.09867 0.07053 = 0.06391 0.00148 0.00189 0.04474 O5 5 0.874871 0.723936 0.213068 11.00000 0.06629 0.05247 = 0.04700 0.01260 0.00706 -0.00053 O6 5 1.053392 0.862633 0.273053 11.00000 0.08800 0.09239 = 0.06476 0.03476 -0.01267 -0.03781 O7 5 0.709446 0.666487 0.221122 11.00000 0.06401 0.03781 = 0.04761 0.00050 0.01799 0.00777 O8 5 0.545763 0.613788 0.313481 11.00000 0.07425 0.05332 = 0.08392 0.00103 0.04210 0.00732 O9 5 0.881430 0.811990 0.319557 11.00000 0.06708 0.04233 = 0.04502 0.00802 0.00673 0.01520 O10 5 1.013381 0.712391 0.407051 11.00000 0.08837 0.08081 = 0.06026 0.01359 0.00511 0.03952 O11 5 0.730205 0.818811 0.251181 11.00000 0.06943 0.04997 = 0.04144 0.00632 0.00492 -0.00130 O12 5 0.563159 0.716622 0.143025 11.00000 0.07085 0.08181 = 0.05983 0.01330 -0.00748 -0.02477 O13 5 0.591254 0.734737 0.260562 11.00000 0.05566 0.04728 = 0.05182 0.00641 0.01489 0.01299 O14 5 0.993821 0.725092 0.293828 11.00000 0.05295 0.05657 = 0.05039 0.01320 0.01169 0.00756 N1 4 0.876290 0.532466 0.264152 11.00000 0.05983 0.05140 = 0.05186 0.00245 0.01543 0.01044 N2 4 0.682190 0.839011 0.405157 11.00000 0.07021 0.04813 = 0.04875 0.00608 0.01315 0.01971 N3 4 0.952094 0.833379 0.172710 11.00000 0.06492 0.05698 = 0.05711 0.02276 0.00860 -0.00020 N4 4 0.637079 0.540589 0.241312 11.00000 0.05638 0.04541 = 0.04981 0.00433 0.01659 0.00288 N5 4 0.931574 0.828679 0.427907 11.00000 0.06201 0.04500 = 0.04764 0.01053 0.00503 0.00669 N6 4 0.684234 0.832587 0.145772 11.00000 0.06235 0.05991 = 0.04687 0.00921 0.00751 -0.00033 AFIX 66 C1 1 0.999003 0.536797 0.184737 11.00000 0.07567 0.07940 = 0.06817 0.00402 0.02103 0.03991 C2 1 0.949422 0.475349 0.194314 11.00000 0.08560 0.07368 = 0.05897 0.01024 0.03037 0.04158 C3 1 0.951896 0.407771 0.163066 11.00000 0.10541 0.08471 = 0.07489 0.01073 0.03037 0.04320 AFIX 43 H3 2 0.918722 0.366658 0.169474 11.00000 -1.20000 AFIX 65 C4 1 1.003952 0.401640 0.122240 11.00000 0.13566 0.11379 = 0.09399 -0.00026 0.03757 0.07197 C5 1 1.053533 0.463088 0.112661 11.00000 0.11047 0.13579 = 0.11577 0.02475 0.06839 0.05173 AFIX 43 H5 2 1.088362 0.458986 0.085345 11.00000 -1.20000 AFIX 65 C6 1 1.051060 0.530666 0.143909 11.00000 0.07764 0.09898 = 0.08673 0.00390 0.03468 0.02913 AFIX 0 C7 1 1.106046 0.597986 0.132067 11.00000 0.09727 0.13645 = 0.12004 0.01502 0.05753 0.02712 C8 1 1.162293 0.629774 0.183965 11.00000 0.10633 0.17539 = 0.15907 0.02293 0.04572 0.01458 AFIX 33 H8A 2 1.190578 0.592852 0.195342 11.00000 -1.50000 H8B 2 1.198140 0.669741 0.175068 11.00000 -1.50000 H8C 2 1.133878 0.646913 0.214440 11.00000 -1.50000 AFIX 0 C9 1 1.060769 0.657423 0.113947 11.00000 0.12607 0.13169 = 0.13981 0.04848 0.05664 0.00941 AFIX 33 H9A 2 1.025001 0.637372 0.080990 11.00000 -1.50000 H9B 2 1.032420 0.674545 0.144468 11.00000 -1.50000 H9C 2 1.096682 0.697373 0.105095 11.00000 -1.50000 AFIX 0 C10 1 1.156456 0.580953 0.081845 11.00000 0.17399 0.21880 = 0.20010 0.04234 0.15020 0.04730 AFIX 33 H10A 2 1.122763 0.560569 0.047903 11.00000 -1.50000 H10B 2 1.187889 0.625233 0.075622 11.00000 -1.50000 H10C 2 1.189542 0.546643 0.091298 11.00000 -1.50000 AFIX 0 C11 1 1.000671 0.322527 0.085649 11.00000 0.16148 0.11739 = 0.13375 -0.02103 0.06522 0.05672 C15 1 0.891247 0.475216 0.232641 11.00000 0.07896 0.05306 = 0.06088 0.01065 0.01281 0.01741 AFIX 43 H15 2 0.861501 0.430550 0.235378 11.00000 -1.20000 AFIX 66 C16 1 0.821050 0.530486 0.304379 11.00000 0.06283 0.04743 = 0.04223 0.00538 0.01332 0.01004 C17 1 0.813704 0.597902 0.333811 11.00000 0.06364 0.04370 = 0.04548 0.01146 0.01104 0.00491 C18 1 0.765080 0.601774 0.377095 11.00000 0.05539 0.04050 = 0.04707 0.00787 0.01013 0.01293 C19 1 0.723803 0.538232 0.390948 11.00000 0.05173 0.04402 = 0.05436 0.01101 0.00948 0.00437 C20 1 0.731148 0.470816 0.361517 11.00000 0.06181 0.04383 = 0.05792 0.01391 0.00431 0.00427 C21 1 0.779772 0.466942 0.318232 11.00000 0.06767 0.04020 = 0.05537 -0.00003 0.00974 0.01208 AFIX 43 H21 2 0.784687 0.421836 0.298541 11.00000 -1.20000 AFIX 0 C22 1 0.687470 0.399650 0.375392 11.00000 0.08061 0.05327 = 0.08639 0.01838 0.01606 -0.00035 AFIX 137 H22A 2 0.707810 0.391113 0.412155 11.00000 -1.50000 H22B 2 0.693975 0.360047 0.347188 11.00000 -1.50000 H22C 2 0.633109 0.402958 0.375572 11.00000 -1.50000 AFIX 0 C23 1 0.666440 0.539899 0.435204 11.00000 0.07170 0.05677 = 0.06518 0.01522 0.02502 0.00505 AFIX 33 H23A 2 0.644022 0.490876 0.438694 11.00000 -1.50000 H23B 2 0.692947 0.563622 0.471169 11.00000 -1.50000 H23C 2 0.625960 0.566257 0.423825 11.00000 -1.50000 AFIX 66 C24 1 0.769375 0.674574 0.415083 11.00000 0.05622 0.04281 = 0.04209 0.00934 0.01976 0.00762 C25 1 0.733771 0.728767 0.394059 11.00000 0.06136 0.04161 = 0.04034 0.00467 0.00687 0.00594 C26 1 0.722934 0.789771 0.430681 11.00000 0.06833 0.04662 = 0.05011 0.00458 0.01057 0.01460 C27 1 0.747702 0.796583 0.488327 11.00000 0.08532 0.05754 = 0.04098 -0.00124 0.01143 0.01787 AFIX 43 H27 2 0.740451 0.837398 0.512829 11.00000 -1.20000 AFIX 65 C28 1 0.783306 0.742390 0.509351 11.00000 0.07334 0.06051 = 0.04021 0.01197 0.01593 0.01232 C29 1 0.794143 0.681386 0.472730 11.00000 0.05859 0.04773 = 0.04530 0.01511 0.01421 0.00592 AFIX 0 C30 1 0.837461 0.626157 0.496031 11.00000 0.07651 0.06309 = 0.06035 0.02108 0.01006 0.01443 AFIX 33 H30A 2 0.840431 0.587330 0.466107 11.00000 -1.50000 H30B 2 0.889109 0.649181 0.511279 11.00000 -1.50000 H30C 2 0.810515 0.606677 0.525593 11.00000 -1.50000 AFIX 0 C31 1 0.809822 0.752816 0.572347 11.00000 0.09971 0.09211 = 0.04547 0.00880 0.01077 0.01998 AFIX 33 H31A 2 0.833269 0.711806 0.581231 11.00000 -1.50000 H31B 2 0.847212 0.796657 0.582192 11.00000 -1.50000 H31C 2 0.765805 0.756600 0.593578 11.00000 -1.50000 AFIX 0 C32 1 0.666975 0.899876 0.430693 11.00000 0.08861 0.05319 = 0.05070 -0.00145 0.01461 0.02273 AFIX 43 H32 2 0.688317 0.913878 0.468262 11.00000 -1.20000 AFIX 66 C33 1 0.621165 0.947349 0.407307 11.00000 0.08816 0.05298 = 0.06769 0.01274 0.02504 0.03197 C34 1 0.583519 0.934259 0.352414 11.00000 0.08180 0.05860 = 0.06886 0.00914 0.02070 0.03282 C35 1 0.539502 0.984243 0.333508 11.00000 0.09089 0.07241 = 0.09360 0.01288 0.01963 0.04196 C36 1 0.533130 1.047318 0.369496 11.00000 0.11965 0.08349 = 0.09071 0.01556 0.02615 0.05134 AFIX 43 H36 2 0.503680 1.080760 0.356847 11.00000 -1.20000 AFIX 65 C37 1 0.570776 1.060409 0.424390 11.00000 0.13902 0.06492 = 0.09687 0.00953 0.04308 0.05132 C38 1 0.614793 1.010425 0.443296 11.00000 0.12138 0.06181 = 0.06940 0.00023 0.02139 0.04040 AFIX 43 H38 2 0.639980 1.019184 0.480024 11.00000 -1.20000 AFIX 0 C39 1 0.563553 1.133407 0.464294 11.00000 0.22604 0.07255 = 0.11409 -0.00669 0.03390 0.08205 C40 1 0.606120 1.196704 0.440710 11.00000 0.23635 0.06713 = 0.20733 -0.00488 0.07140 0.03943 AFIX 33 H40A 2 0.584541 1.196767 0.402356 11.00000 -1.50000 H40B 2 0.600752 1.241484 0.463622 11.00000 -1.50000 H40C 2 0.660279 1.192326 0.441073 11.00000 -1.50000 AFIX 0 C41 1 0.475607 1.138646 0.463266 11.00000 0.20584 0.12317 = 0.18255 0.01894 0.08776 0.11062 AFIX 33 H41A 2 0.449193 1.097879 0.478446 11.00000 -1.50000 H41B 2 0.469093 1.183245 0.485916 11.00000 -1.50000 H41C 2 0.454085 1.138058 0.424801 11.00000 -1.50000 AFIX 0 C42 1 0.596605 1.132035 0.525035 11.00000 0.34425 0.14491 = 0.11502 -0.05641 -0.00814 0.14722 AFIX 33 H42A 2 0.568788 1.091310 0.539448 11.00000 -1.50000 H42B 2 0.650723 1.127385 0.525751 11.00000 -1.50000 H42C 2 0.591196 1.176543 0.548300 11.00000 -1.50000 AFIX 0 C43 1 0.495319 0.969681 0.273547 11.00000 0.13175 0.09756 = 0.11455 0.00247 -0.02571 0.07170 C44 1 0.434465 0.900380 0.265974 11.00000 0.13996 0.14417 = 0.20811 -0.02122 -0.04935 0.05953 AFIX 33 H44A 2 0.398685 0.904962 0.294260 11.00000 -1.50000 H44B 2 0.406541 0.893707 0.228779 11.00000 -1.50000 H44C 2 0.460026 0.859034 0.270136 11.00000 -1.50000 AFIX 0 C45 1 0.551449 0.960714 0.227888 11.00000 0.22440 0.15829 = 0.07989 0.03021 0.01163 0.09920 AFIX 33 H45A 2 0.590115 1.003702 0.231945 11.00000 -1.50000 H45B 2 0.576442 0.919075 0.232235 11.00000 -1.50000 H45C 2 0.522957 0.953749 0.190878 11.00000 -1.50000 AFIX 0 C46 1 0.451401 1.034197 0.258778 11.00000 0.24610 0.15940 = 0.17705 0.02390 -0.02917 0.14023 AFIX 33 H46A 2 0.415011 1.042654 0.286057 11.00000 -1.50000 H46B 2 0.488588 1.077725 0.259932 11.00000 -1.50000 H46C 2 0.423977 1.021327 0.221391 11.00000 -1.50000 AFIX 66 C47 1 1.086090 0.920493 0.251122 11.00000 0.07127 0.05512 = 0.06699 0.01179 0.00432 -0.02115 C48 1 1.062209 0.932861 0.196636 11.00000 0.07392 0.06592 = 0.04611 0.01857 0.00203 -0.01168 C49 1 1.097638 0.993851 0.175522 11.00000 0.08075 0.07569 = 0.06584 0.02563 -0.00572 -0.01737 AFIX 43 H49 2 1.081660 1.002126 0.139066 11.00000 -1.20000 AFIX 65 C50 1 1.156949 1.042474 0.208894 11.00000 0.09138 0.07664 = 0.08997 0.03705 0.00651 -0.01328 C51 1 1.180830 1.030107 0.263381 11.00000 0.09171 0.07851 = 0.08373 0.03331 -0.00913 -0.02241 AFIX 43 H51 2 1.220513 1.062639 0.285710 11.00000 -1.20000 AFIX 65 C52 1 1.145402 0.969117 0.284496 11.00000 0.08616 0.08792 = 0.06667 0.01974 -0.00352 -0.00792 AFIX 0 C53 1 1.168514 0.961622 0.348181 11.00000 0.12360 0.11302 = 0.07024 0.02462 -0.02510 -0.02672 C54 1 1.196227 0.887088 0.350627 11.00000 0.14825 0.12070 = 0.15328 0.06714 -0.07439 -0.04101 AFIX 33 H54A 2 1.155288 0.848469 0.333634 11.00000 -1.50000 H54B 2 1.241223 0.885046 0.330208 11.00000 -1.50000 H54C 2 1.209354 0.881539 0.389555 11.00000 -1.50000 AFIX 0 C55 1 1.095988 0.965355 0.381723 11.00000 0.16254 0.19166 = 0.06447 0.01910 0.01134 -0.00924 AFIX 33 H55A 2 1.053929 0.928418 0.363815 11.00000 -1.50000 H55B 2 1.108716 0.957385 0.420127 11.00000 -1.50000 H55C 2 1.080594 1.012564 0.381911 11.00000 -1.50000 AFIX 0 C56 1 1.236214 1.019783 0.375769 11.00000 0.19417 0.12502 = 0.11003 0.02592 -0.07189 -0.06008 AFIX 33 H56A 2 1.221744 1.067262 0.375262 11.00000 -1.50000 H56B 2 1.248842 1.012611 0.414387 11.00000 -1.50000 H56C 2 1.280711 1.016118 0.355039 11.00000 -1.50000 AFIX 0 C57 1 1.194160 1.115478 0.189506 11.00000 0.13685 0.09954 = 0.11842 0.05140 0.00106 -0.03274 C58 1 1.165875 1.122980 0.132049 11.00000 0.24086 0.16472 = 0.13716 0.10398 -0.03449 -0.08444 AFIX 33 H58A 2 1.110096 1.111121 0.127089 11.00000 -1.50000 H58B 2 1.181248 1.172352 0.125514 11.00000 -1.50000 H58C 2 1.187537 1.090438 0.105468 11.00000 -1.50000 AFIX 0 C59 1 1.282151 1.132150 0.205604 11.00000 0.11000 0.19189 = 0.20919 0.09833 -0.00212 -0.04974 AFIX 33 H59A 2 1.293650 1.125293 0.244436 11.00000 -1.50000 H59B 2 1.307193 1.099860 0.181223 11.00000 -1.50000 H59C 2 1.300903 1.181773 0.201269 11.00000 -1.50000 AFIX 0 C60 1 1.166421 1.180665 0.226832 11.00000 0.24520 0.08515 = 0.21710 0.04288 0.01658 -0.01003 AFIX 33 H60A 2 1.182736 1.180193 0.266216 11.00000 -1.50000 H60B 2 1.188936 1.225985 0.215727 11.00000 -1.50000 H60C 2 1.110666 1.175592 0.221327 11.00000 -1.50000 AFIX 0 C61 1 0.997783 0.889881 0.160205 11.00000 0.08497 0.07033 = 0.04654 0.01855 0.00670 0.00175 AFIX 43 H61 2 0.987517 0.903340 0.124480 11.00000 -1.20000 AFIX 66 C62 1 0.890104 0.791606 0.136134 11.00000 0.05260 0.04538 = 0.04569 0.00579 0.00341 -0.00745 C63 1 0.855135 0.730616 0.157481 11.00000 0.06625 0.05070 = 0.04092 0.00479 0.00896 0.01174 C64 1 0.796317 0.681357 0.124160 11.00000 0.05091 0.05301 = 0.03902 0.00361 0.01775 0.00724 C65 1 0.772467 0.693089 0.069491 11.00000 0.05912 0.06332 = 0.04425 0.00564 0.01053 0.00985 C66 1 0.807436 0.754079 0.048143 11.00000 0.06276 0.07354 = 0.04138 0.00996 0.01061 0.00751 C67 1 0.866254 0.803338 0.081464 11.00000 0.06807 0.06179 = 0.05022 0.02077 0.01564 0.00303 AFIX 43 H67 2 0.889650 0.844144 0.067181 11.00000 -1.20000 AFIX 0 C68 1 0.781298 0.772045 -0.010219 11.00000 0.07502 0.09900 = 0.05092 0.01774 0.00270 0.00223 AFIX 137 H68A 2 0.784797 0.731787 -0.038780 11.00000 -1.50000 H68B 2 0.814235 0.814902 -0.017529 11.00000 -1.50000 H68C 2 0.728386 0.780772 -0.011137 11.00000 -1.50000 AFIX 0 C69 1 0.708248 0.640724 0.031869 11.00000 0.07271 0.07662 = 0.05128 0.00180 -0.00041 -0.00144 AFIX 33 H69A 2 0.689539 0.601425 0.051881 11.00000 -1.50000 H69B 2 0.666241 0.666196 0.022164 11.00000 -1.50000 H69C 2 0.728353 0.621437 -0.002229 11.00000 -1.50000 AFIX 66 C70 1 0.772418 0.608086 0.144471 11.00000 0.05683 0.04515 = 0.04407 0.00052 0.00796 0.00355 C71 1 0.723532 0.604633 0.187564 11.00000 0.06140 0.03857 = 0.03907 0.00223 0.01171 0.00778 C72 1 0.690021 0.537262 0.200124 11.00000 0.05949 0.04782 = 0.03974 -0.00266 0.00964 0.01476 C73 1 0.705397 0.473343 0.169593 11.00000 0.06224 0.03839 = 0.05694 0.00246 0.00919 -0.00081 AFIX 43 H73 2 0.682976 0.428267 0.177997 11.00000 -1.20000 AFIX 65 C74 1 0.754283 0.476794 0.126500 11.00000 0.05733 0.04809 = 0.06161 -0.00429 0.01060 0.00680 C75 1 0.787794 0.544165 0.113939 11.00000 0.06199 0.05568 = 0.04884 0.00175 0.01203 0.00654 AFIX 0 C76 1 0.843582 0.546115 0.068349 11.00000 0.08082 0.07019 = 0.06605 -0.00035 0.02998 0.01353 AFIX 33 H76A 2 0.862002 0.595907 0.064302 11.00000 -1.50000 H76B 2 0.886955 0.522854 0.079066 11.00000 -1.50000 H76C 2 0.817075 0.520817 0.032842 11.00000 -1.50000 AFIX 0 C77 1 0.768751 0.404311 0.093667 11.00000 0.08742 0.06482 = 0.07280 -0.01010 0.01916 0.01951 AFIX 33 H77A 2 0.803267 0.414298 0.065304 11.00000 -1.50000 H77B 2 0.791850 0.376474 0.119629 11.00000 -1.50000 H77C 2 0.720151 0.376987 0.075606 11.00000 -1.50000 AFIX 0 C78 1 0.597414 0.484511 0.256750 11.00000 0.06138 0.04917 = 0.06174 0.00146 0.01564 0.00533 AFIX 43 H78 2 0.607933 0.439157 0.241322 11.00000 -1.20000 AFIX 66 C79 1 0.538620 0.484482 0.295270 11.00000 0.05699 0.04910 = 0.05754 0.00794 0.01449 -0.00325 C80 1 0.515897 0.546980 0.322695 11.00000 0.05561 0.06133 = 0.05809 0.00560 0.01465 0.00775 C81 1 0.459123 0.541028 0.360196 11.00000 0.06384 0.06852 = 0.06957 0.01237 0.02291 0.00913 C82 1 0.425070 0.472578 0.370273 11.00000 0.07032 0.07397 = 0.08295 0.01547 0.03202 0.00440 AFIX 43 H82 2 0.387084 0.468596 0.395365 11.00000 -1.20000 AFIX 65 C83 1 0.447792 0.410080 0.342849 11.00000 0.05922 0.08040 = 0.07552 0.02968 0.01557 -0.01963 C84 1 0.504566 0.416031 0.305347 11.00000 0.07740 0.05302 = 0.06677 0.00683 0.01507 0.00020 AFIX 43 H84 2 0.519769 0.374216 0.286998 11.00000 -1.20000 AFIX 0 C85 1 0.406362 0.332082 0.351546 11.00000 0.10289 0.08602 = 0.08982 0.03226 0.03433 -0.01081 C86 1 0.408172 0.329161 0.415122 11.00000 0.17591 0.09351 = 0.13183 0.04619 0.02506 -0.01912 AFIX 33 H86A 2 0.386366 0.369430 0.433009 11.00000 -1.50000 H86B 2 0.378244 0.284124 0.421366 11.00000 -1.50000 H86C 2 0.461047 0.332087 0.431105 11.00000 -1.50000 AFIX 0 C87 1 0.320945 0.321206 0.325097 11.00000 0.11704 0.13741 = 0.13206 0.03281 0.00427 -0.05246 AFIX 33 H87A 2 0.319720 0.323038 0.284979 11.00000 -1.50000 H87B 2 0.294501 0.274626 0.331307 11.00000 -1.50000 H87C 2 0.295508 0.359194 0.342561 11.00000 -1.50000 AFIX 0 C88 1 0.440438 0.269144 0.321917 11.00000 0.18822 0.05638 = 0.16298 0.02386 0.06796 -0.01134 AFIX 33 H88A 2 0.438722 0.272045 0.281933 11.00000 -1.50000 H88B 2 0.493487 0.271745 0.337396 11.00000 -1.50000 H88C 2 0.410685 0.223782 0.327657 11.00000 -1.50000 AFIX 0 C89 1 0.433149 0.609925 0.392605 11.00000 0.08465 0.09515 = 0.09746 0.01507 0.05291 0.02168 C90 1 0.394336 0.650920 0.349848 11.00000 0.12578 0.11967 = 0.14930 0.03856 0.05685 0.06104 AFIX 33 H90A 2 0.430330 0.664809 0.323334 11.00000 -1.50000 H90B 2 0.349099 0.619902 0.329694 11.00000 -1.50000 H90C 2 0.379163 0.693837 0.369620 11.00000 -1.50000 AFIX 0 C91 1 0.504842 0.660703 0.427616 11.00000 0.11458 0.09732 = 0.11347 -0.02385 0.04154 0.00644 AFIX 33 H91A 2 0.528793 0.634398 0.454350 11.00000 -1.50000 H91B 2 0.541823 0.676412 0.402298 11.00000 -1.50000 H91C 2 0.487989 0.702518 0.447724 11.00000 -1.50000 AFIX 0 C92 1 0.372272 0.589544 0.433484 11.00000 0.14983 0.12220 = 0.15569 0.02136 0.10624 0.03680 AFIX 33 H92A 2 0.394223 0.563501 0.461309 11.00000 -1.50000 H92B 2 0.357353 0.633181 0.452275 11.00000 -1.50000 H92C 2 0.327288 0.559246 0.412350 11.00000 -1.50000 AFIX 66 C93 1 1.025004 0.718026 0.463641 11.00000 0.06747 0.06787 = 0.05236 0.02043 -0.00398 0.01311 C94 1 0.997642 0.770546 0.500083 11.00000 0.06581 0.04658 = 0.06722 0.01613 0.00140 0.00900 C95 1 1.008311 0.770996 0.558565 11.00000 0.08996 0.05330 = 0.05256 0.01511 -0.00928 0.00414 AFIX 43 H95 2 0.990003 0.806135 0.582947 11.00000 -1.20000 AFIX 65 C96 1 1.046342 0.718926 0.580605 11.00000 0.10668 0.05435 = 0.06333 0.01463 -0.02675 0.00609 C97 1 1.073705 0.666406 0.544163 11.00000 0.10465 0.06083 = 0.06803 0.02259 -0.01232 0.01956 AFIX 43 H97 2 1.099151 0.631568 0.558910 11.00000 -1.20000 AFIX 65 C98 1 1.063037 0.665955 0.485682 11.00000 0.07417 0.05034 = 0.08799 0.01780 0.00056 0.01561 AFIX 0 C99 1 1.098801 0.610441 0.445805 11.00000 0.10914 0.09596 = 0.08851 0.03379 0.01490 0.04679 C100 1 1.157610 0.648480 0.410900 11.00000 0.12766 0.16237 = 0.14165 0.05457 0.04691 0.07660 AFIX 33 H10D 2 1.198292 0.679666 0.436056 11.00000 -1.50000 H10E 2 1.179624 0.612507 0.387650 11.00000 -1.50000 H10F 2 1.131881 0.677177 0.387053 11.00000 -1.50000 AFIX 0 C101 1 1.033935 0.560650 0.405031 11.00000 0.17429 0.09971 = 0.10765 -0.00372 0.00877 0.05004 AFIX 33 H10G 2 0.996707 0.536525 0.426672 11.00000 -1.50000 H10H 2 1.008445 0.589516 0.381195 11.00000 -1.50000 H10I 2 1.056188 0.524847 0.381793 11.00000 -1.50000 AFIX 0 C102 1 1.143835 0.560426 0.478395 11.00000 0.21150 0.14124 = 0.12495 0.03915 0.01888 0.12432 AFIX 33 H10J 2 1.109671 0.534806 0.501312 11.00000 -1.50000 H10K 2 1.162669 0.525876 0.451661 11.00000 -1.50000 H10L 2 1.187059 0.589618 0.502396 11.00000 -1.50000 AFIX 0 C103 1 1.052805 0.713963 0.645560 11.00000 0.14296 0.06230 = 0.06206 0.01284 -0.02997 0.00979 C104 1 1.010116 0.766066 0.679003 11.00000 0.31461 0.11829 = 0.05211 0.01294 -0.00761 0.08668 AFIX 33 H10M 2 1.028517 0.814961 0.672626 11.00000 -1.50000 H10N 2 0.955335 0.753931 0.667025 11.00000 -1.50000 H10O 2 1.019173 0.762657 0.718766 11.00000 -1.50000 AFIX 0 C105 1 1.139728 0.732227 0.667416 11.00000 0.15230 0.21443 = 0.11566 0.02161 -0.05145 0.00138 AFIX 33 H10P 2 1.167890 0.699287 0.646390 11.00000 -1.50000 H10Q 2 1.159281 0.781450 0.662470 11.00000 -1.50000 H10R 2 1.146320 0.727355 0.707044 11.00000 -1.50000 AFIX 0 C106 1 1.024016 0.636272 0.655402 11.00000 0.29337 0.07593 = 0.07721 0.02844 0.01091 -0.00226 AFIX 33 H10S 2 1.051536 0.603191 0.633900 11.00000 -1.50000 H10T 2 1.033094 0.632668 0.695129 11.00000 -1.50000 H10U 2 0.969257 0.623942 0.643388 11.00000 -1.50000 AFIX 0 C107 1 0.954708 0.824181 0.480796 11.00000 0.06952 0.05240 = 0.04731 0.00918 0.00314 0.00007 AFIX 43 H107 2 0.942149 0.859048 0.508552 11.00000 -1.20000 AFIX 66 C108 1 0.891927 0.883890 0.409913 11.00000 0.06631 0.04241 = 0.04832 0.01246 0.01051 0.00846 C109 1 0.869637 0.874735 0.351766 11.00000 0.05086 0.03998 = 0.04879 0.01457 0.00980 -0.00351 C110 1 0.833590 0.927059 0.328339 11.00000 0.06564 0.03981 = 0.04117 0.00601 -0.00160 0.00128 C111 1 0.819831 0.988539 0.363059 11.00000 0.08096 0.03647 = 0.05332 0.00802 0.00835 0.00790 C112 1 0.842120 0.997695 0.421207 11.00000 0.08373 0.04115 = 0.05475 0.00379 0.00399 0.00673 C113 1 0.878168 0.945371 0.444635 11.00000 0.08709 0.05519 = 0.04481 0.00851 0.00192 0.01056 AFIX 43 H113 2 0.893080 0.951497 0.483540 11.00000 -1.20000 AFIX 0 C114 1 0.829843 1.065480 0.461012 11.00000 0.12865 0.06384 = 0.06413 -0.00060 0.00593 0.03367 AFIX 137 H11A 2 0.850122 1.108635 0.445838 11.00000 -1.50000 H11B 2 0.856527 1.065872 0.497934 11.00000 -1.50000 H11C 2 0.775199 1.064337 0.464165 11.00000 -1.50000 AFIX 0 C115 1 0.774271 1.042300 0.338532 11.00000 0.09276 0.05750 = 0.07105 0.01433 0.00684 0.02871 AFIX 33 H11D 2 0.763465 1.028470 0.298117 11.00000 -1.50000 H11E 2 0.726158 1.042100 0.355403 11.00000 -1.50000 H11F 2 0.804339 1.090378 0.346543 11.00000 -1.50000 AFIX 66 C116 1 0.826971 0.926415 0.263674 11.00000 0.06205 0.03989 = 0.04732 0.00889 0.00202 0.00649 C117 1 0.767226 0.877774 0.230774 11.00000 0.06706 0.03814 = 0.04975 0.01166 0.01277 0.00681 C118 1 0.748604 0.885162 0.174219 11.00000 0.05835 0.05091 = 0.04399 0.00822 0.00645 0.00196 C119 1 0.789726 0.941191 0.150564 11.00000 0.07833 0.06653 = 0.04995 0.01596 0.00406 0.00718 AFIX 43 H119 2 0.777266 0.946134 0.112725 11.00000 -1.20000 AFIX 65 C120 1 0.849471 0.989833 0.183464 11.00000 0.07767 0.05333 = 0.05661 0.02312 0.00508 0.00328 C121 1 0.868094 0.982445 0.240019 11.00000 0.06929 0.03863 = 0.07179 0.01290 0.00734 0.00281 AFIX 0 C122 1 0.936110 1.032950 0.274464 11.00000 0.08722 0.05670 = 0.07700 0.00946 -0.00177 -0.01145 AFIX 33 H12A 2 0.941350 1.020960 0.312394 11.00000 -1.50000 H12B 2 0.982967 1.027429 0.257021 11.00000 -1.50000 H12C 2 0.927206 1.082537 0.275851 11.00000 -1.50000 AFIX 0 C123 1 0.895524 1.048167 0.155687 11.00000 0.11134 0.09013 = 0.07153 0.03849 -0.00120 -0.01153 AFIX 33 H12D 2 0.874348 1.044945 0.116813 11.00000 -1.50000 H12E 2 0.892424 1.095438 0.175706 11.00000 -1.50000 H12F 2 0.948987 1.041089 0.156935 11.00000 -1.50000 AFIX 0 C124 1 0.654535 0.831300 0.093838 11.00000 0.07994 0.05807 = 0.05353 0.01807 0.00265 0.00149 AFIX 43 H124 2 0.676262 0.867924 0.074353 11.00000 -1.20000 AFIX 66 C125 1 0.592506 0.779820 0.063961 11.00000 0.06163 0.06893 = 0.06605 0.01761 0.00385 -0.00547 C126 1 0.551098 0.724319 0.087997 11.00000 0.05964 0.08225 = 0.04623 0.00257 -0.00446 0.00165 C127 1 0.495482 0.672113 0.054266 11.00000 0.06998 0.08389 = 0.07046 0.01354 0.00322 -0.00779 C128 1 0.481273 0.675408 -0.003500 11.00000 0.08705 0.11153 = 0.05626 0.00799 -0.01139 -0.01145 AFIX 43 H128 2 0.444062 0.640478 -0.026068 11.00000 -1.20000 AFIX 65 C129 1 0.522680 0.730909 -0.027537 11.00000 0.09653 0.13059 = 0.05387 0.01659 -0.01491 -0.01195 C130 1 0.578297 0.783116 0.006193 11.00000 0.08556 0.09862 = 0.04836 0.01740 -0.00698 0.00168 AFIX 43 H130 2 0.606001 0.820250 -0.009889 11.00000 -1.20000 AFIX 0 C135 1 0.448241 0.609531 0.080112 11.00000 0.09682 0.10388 = 0.06806 0.00711 -0.00718 -0.01752 C136 1 0.400877 0.638646 0.127671 11.00000 0.09986 0.14787 = 0.12819 0.02032 0.02230 -0.02417 AFIX 33 H13A 2 0.365708 0.668053 0.112680 11.00000 -1.50000 H13B 2 0.371742 0.598297 0.141700 11.00000 -1.50000 H13C 2 0.435771 0.667667 0.158164 11.00000 -1.50000 AFIX 0 C137 1 0.503520 0.563148 0.104715 11.00000 0.13590 0.10038 = 0.12661 0.03031 -0.00363 -0.01827 AFIX 33 H13D 2 0.533322 0.544707 0.075575 11.00000 -1.50000 H13E 2 0.538078 0.592416 0.135281 11.00000 -1.50000 H13F 2 0.474049 0.523046 0.118817 11.00000 -1.50000 AFIX 0 C138 1 0.388756 0.556676 0.035185 11.00000 0.15107 0.15927 = 0.10942 0.01859 -0.01587 -0.08890 AFIX 33 H13G 2 0.352458 0.583680 0.018410 11.00000 -1.50000 H13H 2 0.416169 0.534382 0.006090 11.00000 -1.50000 H13I 2 0.361108 0.519503 0.053464 11.00000 -1.50000 AFIX 0 PART 1 C12 1 0.919778 0.295990 0.050866 31.00000 0.14546 0.14139 = 0.16849 -0.06604 0.00618 0.03365 AFIX 137 H12G 2 0.881719 0.282780 0.076143 31.00000 -1.50000 H12H 2 0.922786 0.254320 0.023498 31.00000 -1.50000 H12I 2 0.904927 0.334500 0.031498 31.00000 -1.50000 AFIX 0 C13 1 1.018064 0.268241 0.123937 31.00000 0.26446 0.10462 = 0.14304 -0.00841 0.00231 0.07732 AFIX 137 H13J 2 1.068535 0.284367 0.144605 31.00000 -1.50000 H13K 2 1.017422 0.221626 0.101513 31.00000 -1.50000 H13L 2 0.979383 0.263942 0.150231 31.00000 -1.50000 AFIX 0 C14 1 1.057850 0.330329 0.040711 31.00000 0.19559 0.15856 = 0.12416 -0.03185 0.05741 0.06621 AFIX 137 H14A 2 1.045943 0.367537 0.018753 31.00000 -1.50000 H14B 2 1.053515 0.284751 0.016070 31.00000 -1.50000 H14C 2 1.109992 0.343599 0.059096 31.00000 -1.50000 AFIX 0 C131 1 0.517276 0.731453 -0.097292 21.00000 0.12311 0.14824 = 0.05719 0.02482 -0.01644 -0.02058 C132 1 0.577936 0.688191 -0.120964 21.00000 0.17071 0.16088 = 0.08807 0.01092 0.00138 -0.01821 AFIX 33 H13M 2 0.566910 0.638835 -0.113273 21.00000 -1.50000 H13N 2 0.576305 0.688310 -0.161304 21.00000 -1.50000 H13O 2 0.628783 0.710190 -0.103220 21.00000 -1.50000 AFIX 0 C133 1 0.436764 0.693385 -0.121442 21.00000 0.12583 0.19893 = 0.09751 0.03385 -0.02282 -0.01509 AFIX 33 H13P 2 0.429639 0.644053 -0.113356 21.00000 -1.50000 H13Q 2 0.398514 0.718729 -0.104462 21.00000 -1.50000 H13R 2 0.430949 0.693168 -0.161864 21.00000 -1.50000 AFIX 0 C134 1 0.532437 0.809264 -0.108457 21.00000 0.26030 0.16256 = 0.06702 0.04442 -0.08420 -0.04627 AFIX 33 H13S 2 0.584087 0.831272 -0.092427 21.00000 -1.50000 H13T 2 0.527669 0.810319 -0.148737 21.00000 -1.50000 H13U 2 0.495234 0.835880 -0.091335 21.00000 -1.50000 AFIX 0 PART 0 PART 2 C1A 1 0.514117 0.654149 -0.123145 -21.00000 0.17155 0.16050 = 0.08759 0.01094 0.00090 -0.01938 AFIX 33 H1AA 2 0.565480 0.643526 -0.114045 -21.00000 -1.50000 H1AB 2 0.476343 0.617649 -0.111695 -21.00000 -1.50000 H1AC 2 0.504997 0.654188 -0.163407 -21.00000 -1.50000 AFIX 0 C1B 1 0.567879 0.785055 -0.112611 -21.00000 0.15626 0.22963 = 0.07644 0.05646 -0.02998 -0.07971 AFIX 33 H1BA 2 0.618982 0.775019 -0.101741 -21.00000 -1.50000 H1BB 2 0.559393 0.780516 -0.153309 -21.00000 -1.50000 H1BC 2 0.563552 0.833781 -0.096263 -21.00000 -1.50000 AFIX 0 C1C 1 0.424842 0.744102 -0.107208 -21.00000 0.12583 0.19893 = 0.09751 0.03385 -0.02282 -0.01509 AFIX 33 H1CA 2 0.416758 0.743582 -0.147592 -21.00000 -1.50000 H1CB 2 0.387977 0.706509 -0.096154 -21.00000 -1.50000 H1CC 2 0.417876 0.790745 -0.088057 -21.00000 -1.50000 AFIX 0 C1D 1 0.506857 0.730627 -0.091128 -21.00000 0.11783 0.15126 = 0.05172 0.02253 -0.01588 -0.02925 C12A 1 1.084751 0.306528 0.094741 -31.00000 0.16998 0.18241 = 0.28351 0.02322 0.07099 0.07932 AFIX 33 H12J 2 1.098004 0.304471 0.134324 -31.00000 -1.50000 H12K 2 1.088507 0.260585 0.072827 -31.00000 -1.50000 H12L 2 1.120029 0.344579 0.082724 -31.00000 -1.50000 AFIX 0 C13A 1 0.946860 0.262813 0.107263 -31.00000 0.18687 0.10632 = 0.11817 -0.04490 0.08167 0.04899 AFIX 137 H13V 2 0.971806 0.250276 0.141225 -31.00000 -1.50000 H13W 2 0.935603 0.220494 0.078691 -31.00000 -1.50000 H13X 2 0.899240 0.280013 0.115502 -31.00000 -1.50000 AFIX 0 C14A 1 0.978950 0.325934 0.023765 -31.00000 0.12440 0.17051 = 0.13612 -0.00301 0.06403 0.00327 AFIX 137 H14D 2 0.930129 0.343517 0.019399 -31.00000 -1.50000 H14E 2 0.974279 0.278047 0.002424 -31.00000 -1.50000 H14F 2 1.018583 0.358412 0.009987 -31.00000 -1.50000 AFIX 0 PART 0 O15 5 0.259351 0.691098 0.782404 11.00000 0.26005 N7 4 0.296315 0.810230 0.789707 11.00000 0.18383 C139 1 0.242942 0.749395 0.811511 11.00000 0.21200 C140 1 0.343913 0.803550 0.741270 11.00000 0.23978 C141 1 0.300733 0.887782 0.822873 11.00000 0.26071 O16 5 0.264562 0.369741 0.147452 11.00000 0.59417 N8 4 0.242181 0.443498 0.223122 11.00000 0.35229 C142 1 0.214552 0.381305 0.181240 11.00000 0.38160 C143 1 0.193729 0.463428 0.265062 11.00000 0.40667 C144 1 0.321452 0.477178 0.224421 11.00000 0.35919 HKLF 4 REM sad in P-1 REM R1 = 0.0690 for 11575 Fo > 4sig(Fo) and 0.0822 for all 14157 data REM 1449 parameters refined using 219 restraints END WGHT 0.1138 22.3857 REM Highest difference peak 0.626, deepest hole -0.451, 1-sigma level 0.083 Q1 1 0.6945 0.9708 0.0141 11.00000 0.05 0.63 Q2 1 0.3153 0.6886 0.7610 11.00000 0.05 0.58 Q3 1 0.5344 1.0026 0.0040 11.00000 0.05 0.57 Q4 1 0.9402 1.0464 -0.0010 11.00000 0.05 0.57 Q5 1 1.0105 1.0023 -0.0018 11.00000 0.05 0.55 Q6 1 1.0136 0.9266 0.0014 11.00000 0.05 0.54 Q7 1 0.4908 1.0167 -0.0342 11.00000 0.05 0.52 Q8 1 0.2110 0.6947 0.7977 11.00000 0.05 0.47 Q9 1 1.2513 0.8362 0.0720 11.00000 0.05 0.43 Q10 1 0.3138 0.8001 0.7687 11.00000 0.05 0.43 Q11 1 0.5455 0.7369 0.2552 11.00000 0.05 0.42 Q12 1 0.2216 0.7836 0.8428 11.00000 0.05 0.41 Q13 1 0.5241 0.7376 -0.0426 11.00000 0.05 0.40 Q14 1 1.2474 1.0739 0.1308 11.00000 0.05 0.40 Q15 1 0.2566 0.8482 0.1529 11.00000 0.05 0.39 Q16 1 0.8534 0.9368 0.3261 11.00000 0.05 0.37 Q17 1 0.7803 0.9549 0.1626 11.00000 0.05 0.36 Q18 1 0.5626 1.0757 0.4443 11.00000 0.05 0.36 Q19 1 0.1555 0.3996 0.2438 11.00000 0.05 0.35 Q20 1 0.2974 0.8549 0.1254 11.00000 0.05 0.34 Q21 1 0.3589 0.8240 0.0874 11.00000 0.05 0.33 Q22 1 0.5562 1.0484 0.3705 11.00000 0.05 0.32 Q23 1 0.7971 0.9765 0.3687 11.00000 0.05 0.32 Q24 1 0.2518 0.8659 0.7964 11.00000 0.05 0.31 Q25 1 0.9025 0.9609 0.4372 11.00000 0.05 0.31 Q26 1 0.5804 0.9101 0.3420 11.00000 0.05 0.30 Q27 1 0.7238 0.2115 -0.0048 11.00000 0.05 0.30 Q28 1 1.0471 0.7186 0.2985 11.00000 0.05 0.30 Q29 1 0.2809 0.8804 0.7864 11.00000 0.05 0.30 Q30 1 1.0941 0.6732 0.4894 11.00000 0.05 0.29 Q31 1 0.5836 0.8261 0.3234 11.00000 0.05 0.29 Q32 1 0.8202 0.9374 0.2820 11.00000 0.05 0.29 Q33 1 1.0171 0.7480 0.3707 11.00000 0.05 0.29 Q34 1 0.8410 0.7435 0.1753 11.00000 0.05 0.29 Q35 1 0.7437 1.0637 0.3600 11.00000 0.05 0.29 Q36 1 0.7778 0.6261 0.3928 11.00000 0.05 0.28 Q37 1 0.5352 0.9691 0.1835 11.00000 0.05 0.28 Q38 1 1.1197 0.3227 0.1303 11.00000 0.05 0.28 Q39 1 1.0968 0.6648 0.6569 11.00000 0.05 0.28 Q40 1 1.0345 0.7238 0.5954 11.00000 0.05 0.28 Q41 1 0.7545 0.1628 0.0140 11.00000 0.05 0.28 Q42 1 0.8569 0.9864 0.1678 11.00000 0.05 0.28 Q43 1 0.5212 0.9995 0.3371 11.00000 0.05 0.28 Q44 1 0.7955 0.8070 0.5963 11.00000 0.05 0.28 Q45 1 0.2747 0.8381 -0.0408 11.00000 0.05 0.27 Q46 1 0.2898 0.8749 0.8685 11.00000 0.05 0.27 Q47 1 0.6856 0.5143 0.4715 11.00000 0.05 0.27 Q48 1 0.8914 0.9829 0.2432 11.00000 0.05 0.27 Q49 1 0.7801 0.8621 0.2249 11.00000 0.05 0.27 Q50 1 0.9744 0.6249 0.1843 11.00000 0.05 0.27 Q51 1 0.5071 0.9799 0.3228 11.00000 0.05 0.27 Q52 1 0.8297 0.4105 0.1022 11.00000 0.05 0.27 Q53 1 0.8011 0.7742 0.0502 11.00000 0.05 0.26 Q54 1 0.5808 1.0204 0.4409 11.00000 0.05 0.26 Q55 1 0.4716 0.6852 -0.1220 11.00000 0.05 0.26 Q56 1 0.6191 0.7575 0.2359 11.00000 0.05 0.26 Q57 1 0.3019 0.9239 0.1280 11.00000 0.05 0.26 Q58 1 0.8023 0.1125 -0.0181 11.00000 0.05 0.26 Q59 1 0.7107 0.8352 0.2792 11.00000 0.05 0.26 Q60 1 0.3911 0.7831 -0.0795 11.00000 0.05 0.26 Q61 1 0.7409 0.3515 0.1122 11.00000 0.05 0.25 Q62 1 0.6694 1.1537 0.5026 11.00000 0.05 0.25 Q63 1 1.0798 0.8974 0.2553 11.00000 0.05 0.25 Q64 1 1.0023 0.3807 0.1153 11.00000 0.05 0.25 Q65 1 0.8636 0.7199 0.2831 11.00000 0.05 0.24 Q66 1 0.8249 0.6743 0.1258 11.00000 0.05 0.24 Q67 1 0.9307 0.7837 0.3290 11.00000 0.05 0.24 Q68 1 1.0228 0.7129 0.4433 11.00000 0.05 0.24 Q69 1 0.7759 0.6396 0.1310 11.00000 0.05 0.24 Q70 1 0.8765 0.7828 0.0753 11.00000 0.05 0.24 Q71 1 1.0025 0.5592 0.1959 11.00000 0.05 0.23 Q72 1 0.4592 1.0022 0.2727 11.00000 0.05 0.23 Q73 1 1.1225 0.9237 0.3736 11.00000 0.05 0.23 Q74 1 0.2848 0.7549 0.7949 11.00000 0.05 0.23 Q75 1 0.8958 0.8357 0.2429 11.00000 0.05 0.23 Q76 1 0.8209 0.9848 0.4254 11.00000 0.05 0.23 Q77 1 0.4793 0.7634 -0.0805 11.00000 0.05 0.23 Q78 1 1.2774 0.8789 0.2516 11.00000 0.05 0.23 Q79 1 1.2423 0.8618 0.3107 11.00000 0.05 0.23 Q80 1 0.6510 0.8257 0.2324 11.00000 0.05 0.23 Q81 1 0.7125 0.7966 0.1541 11.00000 0.05 0.23 Q82 1 0.8612 1.0592 0.1514 11.00000 0.05 0.23 Q83 1 0.4871 0.9462 0.1773 11.00000 0.05 0.22 Q84 1 1.1854 0.9036 0.3478 11.00000 0.05 0.22 Q85 1 0.6650 0.5959 0.4538 11.00000 0.05 0.22 Q86 1 0.6401 0.8037 0.3708 11.00000 0.05 0.22 Q87 1 1.1869 0.7179 0.6442 11.00000 0.05 0.22 Q88 1 0.4381 0.3858 0.3422 11.00000 0.05 0.22 Q89 1 0.5187 0.5666 0.3152 11.00000 0.05 0.22 Q90 1 0.7167 1.0148 0.3090 11.00000 0.05 0.22 Q91 1 0.9448 0.3769 0.1744 11.00000 0.05 0.22 Q92 1 0.4405 0.9748 0.1785 11.00000 0.05 0.22 Q93 1 0.6076 0.5096 0.4120 11.00000 0.05 0.21 Q94 1 0.7624 0.4361 0.1058 11.00000 0.05 0.21 Q95 1 1.0185 0.7570 0.5719 11.00000 0.05 0.21 Q96 1 1.2032 0.9237 0.3373 11.00000 0.05 0.21 Q97 1 0.7707 0.4630 0.1290 11.00000 0.05 0.20 Q98 1 0.5681 0.9712 0.2294 11.00000 0.05 0.20 Q99 1 0.5788 0.7892 0.1881 11.00000 0.05 0.20 Q100 1 0.2790 0.5080 0.2736 11.00000 0.05 0.20 ; _shelx_res_checksum 64501 _shelx_hkl_file ; 1 0 0 1592.92 85.92 2 0 0 662.71 35.24 3 0 0 2.23 0.37 5 0 0 1344.12 71.25 6 0 0 14.20 1.09 6 0 0 13.31 1.20 9 0 0 47.66 2.84 10 0 0 76.18 4.15 11 0 0 1.14 0.87 12 0 0 174.10 8.55 13 0 0 14.57 1.99 14 0 0 148.38 11.15 14 0 0 147.71 7.57 15 0 0 0.38 2.91 15 0 0 0.06 1.14 16 0 0 1.63 1.21 16 0 0 -0.29 2.71 17 0 0 1.91 2.89 18 0 0 -2.84 2.51 19 -1 0 3.25 2.38 18 -1 0 3.09 2.71 17 -1 0 -2.68 2.50 16 -1 0 17.46 2.07 16 -1 0 9.41 3.36 15 -1 0 6.40 1.43 15 -1 0 2.58 2.99 14 -1 0 167.84 11.02 14 -1 0 125.26 7.25 13 -1 0 566.30 25.62 12 -1 0 134.34 6.85 11 -1 0 18.96 1.81 10 -1 0 15.26 1.69 9 -1 0 265.59 12.20 7 -1 0 386.03 20.81 6 -1 0 905.21 48.19 5 -1 0 2.64 0.63 4 -1 0 1069.11 56.73 3 -1 0 216.73 11.67 2 -1 0 384.85 20.51 1 -1 0 9999.97 537.61 0 -1 0 381.96 20.25 0 1 0 369.23 20.22 2 1 0 15.09 0.98 3 1 0 783.21 41.68 4 1 0 254.79 13.63 9 1 0 46.34 2.79 10 1 0 77.50 4.23 11 1 0 61.07 3.62 12 1 0 11.73 1.65 13 1 0 61.53 3.78 13 1 0 59.24 6.96 14 1 0 6.85 3.34 14 1 0 3.86 1.22 15 1 0 19.76 4.16 15 1 0 31.57 2.65 16 1 0 2.79 3.05 16 1 0 2.76 1.34 17 1 0 -4.01 2.72 18 1 0 -2.26 2.55 19 -2 0 13.46 2.80 18 -2 0 5.25 2.76 17 -2 0 0.76 2.60 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8 -7 14 5.92 1.96 -8 7 -14 7.52 3.04 9 -7 14 0.02 1.55 -9 7 -14 -7.33 2.67 -10 7 -14 143.85 9.12 10 -7 14 148.61 8.36 11 -7 14 47.71 4.10 -11 7 -14 51.42 4.69 -12 7 -14 0.79 2.23 -13 7 -14 30.08 3.87 -14 7 -14 28.13 3.67 -15 7 -14 4.49 2.03 15 6 -14 7.56 3.21 15 6 -14 9.20 1.62 14 6 -14 39.91 2.96 14 6 -14 37.59 4.94 13 6 -14 29.25 2.74 13 6 -14 25.27 4.22 12 6 -14 56.85 3.67 12 6 -14 61.50 5.74 11 6 -14 90.89 4.76 11 6 -14 92.69 6.98 10 6 -14 7.13 1.72 9 6 -14 21.86 2.18 8 6 -14 18.07 1.99 7 6 -14 37.60 2.96 6 6 -14 2.84 1.27 4 6 -14 24.10 2.47 -4 -6 14 21.50 2.17 3 6 -14 239.81 14.26 -3 -6 14 227.97 11.08 -2 -6 14 5.30 1.14 -1 -6 14 381.60 17.55 0 -6 14 9.81 1.51 1 -6 14 449.14 20.63 2 -6 14 33.64 2.79 3 -6 14 5.94 1.41 4 -6 14 348.39 16.54 5 -6 14 9.49 1.75 6 -6 14 5.82 1.61 7 -6 14 91.11 5.89 -7 6 -14 109.95 7.45 8 -6 14 37.39 3.80 -8 6 -14 40.61 5.15 9 -6 14 289.72 14.76 -9 6 -14 305.83 15.35 -10 6 -14 151.87 9.32 10 -6 14 142.09 8.28 11 -6 14 80.75 5.38 -13 6 -14 53.15 4.78 -14 6 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20.44 2.11 10 4 -14 11.97 1.79 9 4 -14 157.16 6.87 8 4 -14 219.71 9.09 7 4 -14 50.08 3.29 6 4 -14 173.10 10.94 5 4 -14 23.70 2.43 4 4 -14 38.88 3.25 -3 -4 14 645.78 28.87 -2 -4 14 1.10 0.85 -1 -4 14 188.73 9.11 0 -4 14 155.85 7.73 1 -4 14 67.17 4.02 2 -4 14 79.13 4.56 3 -4 14 37.43 2.97 4 -4 14 439.82 20.36 5 -4 14 106.15 6.01 6 -4 14 10.22 1.76 7 -4 14 0.85 1.20 -8 4 -14 33.06 4.21 8 -4 14 34.50 3.27 -9 4 -14 3.28 3.23 -10 4 -14 -3.73 3.32 11 -4 14 -1.67 4.46 -11 4 -14 -3.71 3.36 12 -4 14 13.34 5.08 13 -4 14 -1.80 3.76 14 -4 14 3.90 3.57 16 3 -14 21.30 2.28 16 3 -14 32.03 4.48 15 3 -14 37.80 2.83 15 3 -14 41.83 5.11 14 3 -14 6.59 3.59 14 3 -14 6.95 1.62 13 3 -14 64.78 6.31 13 3 -14 56.98 3.61 13 3 -14 66.13 6.38 12 3 -14 15.50 1.95 12 3 -14 22.05 4.44 12 3 -14 15.13 3.24 11 3 -14 -3.02 1.23 10 3 -14 50.19 3.31 9 3 -14 178.24 7.58 8 3 -14 -1.10 1.20 6 3 -14 168.04 10.67 5 3 -14 268.68 16.19 4 3 -14 1.14 0.88 -3 -3 14 120.55 6.31 -3 -3 14 120.20 6.10 -2 -3 14 1058.72 47.80 -2 -3 14 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1.15 2 -1 14 1.52 0.89 3 -1 14 7.81 1.36 4 -1 14 274.04 13.88 5 -1 14 82.75 5.14 6 -1 14 60.46 4.19 8 -1 14 1.47 4.37 9 -1 14 153.84 13.14 10 -1 14 146.58 12.81 11 -1 14 26.07 5.56 12 -1 14 18.28 5.17 13 -1 14 11.38 4.41 14 -1 14 40.70 6.72 15 -1 14 -0.10 3.08 17 0 -14 28.53 4.19 17 0 -14 21.43 3.91 16 0 -14 10.52 3.62 16 0 -14 14.40 1.79 16 0 -14 10.45 3.83 15 0 -14 22.58 2.37 15 0 -14 20.72 3.96 15 0 -14 23.52 4.63 14 0 -14 0.62 1.37 14 0 -14 -3.75 3.64 14 0 -14 -0.07 2.61 13 0 -14 11.44 3.08 13 0 -14 12.91 1.72 13 0 -14 6.98 4.17 12 0 -14 -0.34 1.21 12 0 -14 1.58 2.46 11 0 -14 25.31 3.74 11 0 -14 30.72 2.50 10 0 -14 26.69 4.84 10 0 -14 38.49 2.71 9 0 -14 4.36 1.29 7 0 -14 102.06 7.18 6 0 -14 160.85 10.36 5 0 -14 111.07 7.46 4 0 -14 9.67 1.62 -3 0 14 168.21 8.55 -2 0 14 212.83 10.59 -1 0 14 488.91 23.38 0 0 14 1.50 0.86 1 0 14 58.03 3.61 2 0 14 64.48 4.01 3 0 14 32.04 2.60 4 0 14 37.73 3.02 5 0 14 194.49 10.29 6 0 14 122.45 7.11 8 0 14 29.97 3.29 8 0 14 24.12 5.56 9 0 14 13.38 2.45 9 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1 14 26.26 5.60 11 1 14 38.05 3.52 12 1 14 -1.49 3.99 13 1 14 2.51 3.86 14 1 14 18.90 4.33 17 -2 -14 4.37 3.36 17 -2 -14 6.34 3.38 16 -2 -14 14.03 3.88 16 -2 -14 17.98 4.25 15 -2 -14 12.54 3.68 15 -2 -14 13.31 4.33 14 -2 -14 9.65 4.20 14 -2 -14 8.38 3.24 13 -2 -14 21.00 3.88 12 -2 -14 40.39 5.84 11 -2 -14 -1.80 2.54 10 -2 -14 10.93 3.07 9 -2 -14 54.15 6.23 6 -2 -14 113.04 7.88 5 -2 -14 196.61 12.45 -4 2 14 18.15 1.76 -3 2 14 321.16 15.63 -2 2 14 263.43 12.97 -1 2 14 272.93 13.45 0 2 14 56.63 3.54 1 2 14 286.53 14.22 2 2 14 59.98 3.83 3 2 14 0.60 1.12 3 2 14 4.31 1.20 4 2 14 65.14 4.26 4 2 14 67.88 4.35 5 2 14 134.35 6.91 5 2 14 120.21 7.18 6 2 14 133.83 6.97 6 2 14 119.03 7.26 7 2 14 28.22 3.19 8 2 14 31.19 3.22 8 2 14 28.08 5.50 9 2 14 1.57 4.03 9 2 14 1.47 1.68 10 2 14 7.30 4.36 10 2 14 12.61 2.29 11 2 14 2.08 3.99 11 2 14 3.92 1.94 12 2 14 44.34 7.42 13 2 14 3.37 3.76 14 2 14 4.03 3.36 17 -3 -14 21.42 3.96 16 -3 -14 32.80 5.59 16 -3 -14 26.66 4.73 15 -3 -14 0.47 3.22 14 -3 -14 73.22 7.48 13 -3 -14 53.76 6.67 12 -3 -14 -2.62 2.76 11 -3 -14 8.77 3.50 10 -3 -14 2.77 2.82 9 -3 -14 165.99 11.85 6 -3 -14 345.14 20.97 5 -3 -14 206.41 13.12 -4 3 14 102.20 5.60 -3 3 14 17.92 1.76 -2 3 14 342.89 16.68 -1 3 14 395.82 19.16 0 3 14 110.64 6.03 0 3 14 110.38 5.71 1 3 14 226.81 11.20 1 3 14 213.15 10.29 2 3 14 86.74 5.06 2 3 14 86.36 4.77 3 3 14 1.78 0.99 3 3 14 0.11 1.10 4 3 14 13.09 1.83 4 3 14 7.67 1.53 5 3 14 126.60 7.15 5 3 14 122.91 6.81 6 3 14 6.15 2.86 6 3 14 6.96 1.68 6 3 14 3.26 1.39 7 3 14 52.68 7.85 7 3 14 48.01 5.66 7 3 14 49.91 3.94 8 3 14 62.37 4.42 8 3 14 61.41 8.36 9 3 14 28.27 5.54 9 3 14 32.54 3.26 10 3 14 3.52 4.14 10 3 14 7.68 1.98 11 3 14 5.92 4.16 11 3 14 3.30 1.85 12 3 14 0.91 1.76 12 3 14 1.63 3.84 13 3 14 23.61 4.53 16 -4 -14 9.30 3.47 15 -4 -14 64.64 7.09 14 -4 -14 2.10 3.35 13 -4 -14 14.27 3.78 12 -4 -14 62.69 7.37 11 -4 -14 10.94 6.75 11 -4 -14 1.31 3.26 10 -4 -14 40.58 6.59 9 -4 -14 66.24 7.47 -5 4 14 41.71 3.01 5 -4 -14 50.91 4.32 -4 4 14 71.32 4.17 -4 4 14 75.86 4.32 -3 4 14 217.76 10.15 -3 4 14 215.71 10.87 -2 4 14 251.11 13.32 -2 4 14 290.26 12.50 -1 4 14 177.82 8.90 -1 4 14 196.43 9.58 0 4 14 73.27 4.08 0 4 14 58.48 3.83 1 4 14 108.60 6.12 1 4 14 111.40 5.70 2 4 14 26.64 2.36 2 4 14 26.42 2.43 3 4 14 34.39 2.74 3 4 14 32.32 2.84 4 4 14 -0.22 0.96 4 4 14 -1.00 1.21 5 4 14 -0.05 1.11 5 4 14 -2.34 3.56 5 4 14 -4.90 2.60 5 4 14 0.66 1.37 6 4 14 62.56 7.73 6 4 14 55.93 4.05 6 4 14 44.46 5.73 7 4 14 0.15 2.75 7 4 14 5.54 1.73 7 4 14 5.54 3.94 8 4 14 27.20 3.00 8 4 14 19.27 5.02 9 4 14 3.83 1.72 9 4 14 1.39 3.93 10 4 14 20.13 5.02 10 4 14 35.37 3.30 11 4 14 -3.32 3.66 11 4 14 -1.15 1.62 12 4 14 22.11 4.82 13 4 14 6.29 3.52 16 -5 -14 64.30 6.76 15 -5 -14 8.17 3.64 14 -5 -14 3.78 3.52 13 -5 -14 39.85 6.39 12 -5 -14 12.27 3.81 12 -5 -14 20.62 7.21 11 -5 -14 51.95 7.25 11 -5 -14 70.62 10.08 10 -5 -14 43.31 6.96 -9 5 14 233.09 11.18 9 -5 -14 231.13 15.61 -8 5 14 56.60 3.85 8 -5 -14 57.05 7.41 -7 5 14 3.03 1.34 -6 5 14 6.82 1.43 -5 5 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