data_tkr1325_sq # start Validation Reply Form _vrf_REFNR01_tkr1325_sq ; PROBLEM: Ratio of reflections to parameters is < 6 for a RESPONSE: The low ratio of reflections to parameters arises from the limited resolution of the data. ; _vrf_THETM01_tkr1325_sq ; PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550 RESPONSE: Despite the use of synchrotron radiation and rapid sample handling, few reflections at greater than 1.15 Å resolution were observed and the data was trimmed accordingly. ; _vrf_PLAT088_tkr1325_sq ; PROBLEM: Poor Data / Parameter Ratio .................... 5.92 Note RESPONSE: The low ratio of reflections to parameters arises from the limited resolution of the data. ; _vrf_PLAT260_tkr1325_sq ; PROBLEM: Large Average Ueq of Residue Including S1C 0.229 Check RESPONSE: These alerts result from the high level of thermal motion (or minor unresolved disorder) throughout the structure, especially for the anions and solvent molecules. ; _vrf_PLAT084_tkr1325_sq ; PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.39 Report RESPONSE: The quality of the integration was lower than ideal due to the poor diffraction properties of the crystals. As a consequence the values of the R1, wR and wR2 factors are larger than typical small molecule structures. ; _vrf_PLAT315_tkr1325_sq ; PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing). C4S Check RESPONSE: These alerts result from disordered acetonitrile solvent molecules. The hydrogen atoms of these solvent molecules could not be located in the electron density map and were therefore not included in the model. ; _vrf_PLAT341_tkr1325_sq ; PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02385 Ang. RESPONSE: The low bond precision arises from the limited resolution of the data. ; # end Validation Reply Form _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C230 H130 Zn5 N30 S10, 2.5(C2 H3 N), 2(C B11 H12), 8(C2 F6 N O4 S2)' _chemical_formula_sum 'C253 H161.50 B22 F48 N40.50 O32 S26 Zn5' _chemical_formula_weight 6590.95 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0032 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1203 0.1179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.3032 1.3627 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0168 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/n' _space_group_name_Hall '-P 2yn' _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. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 24.5549(2) _cell_length_b 26.5080(3) _cell_length_c 47.3015(5) _cell_angle_alpha 90 _cell_angle_beta 93.0730(10) _cell_angle_gamma 90 _cell_volume 30744.3(5) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9836 _cell_measurement_theta_max 16.3242705224 _cell_measurement_theta_min 0.854902922159 _exptl_crystal_description block _exptl_crystal_colour 'light orange' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.424 _exptl_crystal_F_000 13308 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.030 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.020 _exptl_absorpt_coefficient_mu 0.601 _shelx_estimated_absorpt_T_min 0.982 _shelx_estimated_absorpt_T_max 0.988 _exptl_absorpt_correction_T_min 0.990961230145 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; CCP4 7.0.062: AIMLESS, version 0.7.2 : 27/05/18 Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics ; _exptl_absorpt_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.6889 _diffrn_detector 'Photon counting pixel array' _diffrn_radiation_type Synchrotron _diffrn_measurement_device 'Fixed \c 3-circle diffractometer' _diffrn_measurement_device_type 'Fluid Film Devices' _diffrn_measurement_method 'shutterless scans' _diffrn_measurement_specimen_support 'MiTeGen MicroMount' _diffrn_radiation_source 'Diamond Light Source Beamline I19-1' _diffrn_radiation_monochromator 'Silicon 111' _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 69371 _diffrn_reflns_av_unetI/netI 0.0943 _diffrn_reflns_av_R_equivalents 0.0766 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 0.887 _diffrn_reflns_theta_max 17.429 _diffrn_reflns_theta_full 17.429 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_point_group_measured_fraction_full 0.997 _reflns_number_total 21123 _reflns_number_gt 10356 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _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. ; _computing_data_collection 'Diamond GDA' _computing_cell_refinement ; DIALS 2theta refinement, DIALS 1.7.1-g93fc14f4-release ; _computing_data_reduction ; aimless (Evans, P. R. and Murshudov, G. N., 2013) ccp4 (Winn, M. D. et al., 2011) DIALS 1.7.1-g93fc14f4-release pointless (Evans, P., 2006) XIA2 0.5.432-ga4ad5612-dials-1.7 (Winter, G., 2010) ; _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+75.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 21123 _refine_ls_number_parameters 3580 _refine_ls_number_restraints 7987 _refine_ls_R_factor_all 0.1878 _refine_ls_R_factor_gt 0.1263 _refine_ls_wR_factor_ref 0.3866 _refine_ls_wR_factor_gt 0.3435 _refine_ls_goodness_of_fit_ref 1.121 _refine_ls_restrained_S_all 1.001 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_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 Zn1 Zn 0.34759(10) 0.40189(10) 0.54875(5) 0.1379(9) Uani 1 1 d . . . . . Zn2 Zn 0.65356(9) 0.41691(9) 0.77136(6) 0.1378(9) Uani 1 1 d . . . . . Zn3 Zn 0.44137(11) 0.35902(13) 0.94668(6) 0.1722(12) Uani 1 1 d . . . . . Zn4 Zn -0.04045(9) 0.37984(8) 0.90706(5) 0.1228(8) Uani 1 1 d . . . . . Zn5 Zn -0.11330(10) 0.39425(11) 0.62965(6) 0.1525(10) Uani 1 1 d . . . . . S1 S 0.1771(2) 0.5115(2) 0.65578(12) 0.156(2) Uani 1 1 d D U . . . S2 S 0.4003(2) 0.5072(3) 0.69299(15) 0.172(2) Uani 1 1 d D U . . . S3 S 0.4063(2) 0.5122(3) 0.81483(15) 0.173(3) Uani 1 1 d D U . . . S4 S 0.1892(3) 0.5123(3) 0.84789(13) 0.167(2) Uani 1 1 d D U . . . S5 S 0.0477(2) 0.5064(3) 0.75067(13) 0.161(2) Uani 1 1 d D U . . . N1 N 0.4252(5) 0.3785(4) 0.5287(3) 0.152(6) Uani 1 1 d D U . . . N2 N 0.3356(4) 0.3268(4) 0.5398(2) 0.127(5) Uani 1 1 d D U . . . N3 N 0.2696(5) 0.3783(5) 0.5692(3) 0.134(5) Uani 1 1 d D U . . . N4 N 0.7219(5) 0.4025(4) 0.8064(3) 0.149(6) Uani 1 1 d D U . . . N5 N 0.6703(4) 0.3426(4) 0.7684(3) 0.131(5) Uani 1 1 d D U . . . N6 N 0.5926(5) 0.3889(5) 0.7389(3) 0.139(5) Uani 1 1 d D U . . . N7 N 0.4144(7) 0.3266(6) 0.9846(3) 0.219(8) Uani 1 1 d D U . . . N8 N 0.4569(6) 0.2869(4) 0.9400(3) 0.167(6) Uani 1 1 d D U . . . N9 N 0.4596(5) 0.3533(5) 0.9008(3) 0.144(5) Uani 1 1 d D U . . . N10 N -0.1281(5) 0.3555(5) 0.9195(3) 0.151(5) Uani 1 1 d D U . . . N11 N -0.0391(4) 0.3033(4) 0.9097(3) 0.136(5) Uani 1 1 d D U . . . N12 N 0.0418(5) 0.3608(4) 0.8967(3) 0.123(5) Uani 1 1 d D U . . . N13 N -0.1410(6) 0.3728(5) 0.5841(3) 0.174(6) Uani 1 1 d D U . . . N14 N -0.1315(6) 0.3205(4) 0.6319(2) 0.161(6) Uani 1 1 d D U . . . N15 N -0.0845(5) 0.3715(5) 0.6731(3) 0.142(5) Uani 1 1 d D U . . . C1 C 0.4693(6) 0.4044(5) 0.5235(4) 0.182(8) Uani 1 1 d D U . . . H1 H 0.472725 0.437856 0.530608 0.218 Uiso 1 1 calc R U . . . C2 C 0.5111(6) 0.3847(6) 0.5081(4) 0.182(8) Uani 1 1 d D U . . . H2 H 0.541719 0.405017 0.504337 0.219 Uiso 1 1 calc R U . . . C3 C 0.5081(6) 0.3360(6) 0.4983(4) 0.174(8) Uani 1 1 d D U . . . H3 H 0.536962 0.322109 0.488178 0.209 Uiso 1 1 calc R U . . . C4 C 0.4619(5) 0.3069(5) 0.5035(3) 0.150(6) Uani 1 1 d D U . . . C5 C 0.4209(4) 0.3305(4) 0.5187(3) 0.138(6) Uani 1 1 d D U . . . C6 C 0.3724(4) 0.3030(4) 0.5244(3) 0.135(5) Uani 1 1 d D U . . . C7 C 0.3651(5) 0.2528(4) 0.5149(3) 0.155(6) Uani 1 1 d D U . . . C8 C 0.4076(6) 0.2306(6) 0.4998(4) 0.182(8) Uani 1 1 d D U . . . H8 H 0.403871 0.196806 0.493366 0.218 Uiso 1 1 calc R U . . . C9 C 0.4532(6) 0.2566(5) 0.4945(3) 0.171(7) Uani 1 1 d D U . . . H9 H 0.480490 0.240494 0.484186 0.205 Uiso 1 1 calc R U . . . C10 C 0.3169(6) 0.2285(5) 0.5222(3) 0.172(7) Uani 1 1 d D U . . . H10 H 0.309879 0.194936 0.515976 0.206 Uiso 1 1 calc R U . . . C11 C 0.2796(6) 0.2529(5) 0.5382(3) 0.154(7) Uani 1 1 d D U . . . H11 H 0.247327 0.236470 0.543401 0.185 Uiso 1 1 calc R U . . . C12 C 0.2909(4) 0.3023(4) 0.5464(3) 0.128(5) Uani 1 1 d D U . . . C13 C 0.2560(6) 0.3322(6) 0.5642(3) 0.138(6) Uani 1 1 d D U . . . H13 H 0.224465 0.318014 0.571837 0.166 Uiso 1 1 calc R U . . . C14 C 0.2451(5) 0.4081(5) 0.5896(3) 0.133(6) Uani 1 1 d D U . . . C15 C 0.2357(6) 0.4590(5) 0.5843(3) 0.139(6) Uani 1 1 d D U . . . H15 H 0.242614 0.472582 0.566215 0.166 Uiso 1 1 calc R U . . . C16 C 0.2164(6) 0.4899(5) 0.6050(3) 0.139(6) Uani 1 1 d D U . . . H16 H 0.210848 0.524848 0.601390 0.167 Uiso 1 1 calc R U . . . C17 C 0.2052(5) 0.4699(5) 0.6311(3) 0.146(6) Uani 1 1 d D U . . . C18 C 0.2140(6) 0.4192(5) 0.6364(3) 0.147(7) Uani 1 1 d D U . . . H18 H 0.206171 0.405580 0.654269 0.177 Uiso 1 1 calc R U . . . C19 C 0.2340(6) 0.3882(5) 0.6160(3) 0.142(6) Uani 1 1 d D U . . . H19 H 0.240144 0.353415 0.619816 0.171 Uiso 1 1 calc R U . . . C21 C 0.7462(6) 0.4313(5) 0.8258(3) 0.171(8) Uani 1 1 d D U . . . H21 H 0.734657 0.465478 0.826800 0.205 Uiso 1 1 calc R U . . . C22 C 0.7877(7) 0.4153(6) 0.8449(3) 0.177(8) Uani 1 1 d D U . . . H22 H 0.803959 0.438012 0.858407 0.213 Uiso 1 1 calc R U . . . C23 C 0.8043(6) 0.3666(6) 0.8438(3) 0.170(7) Uani 1 1 d D U . . . H23 H 0.832884 0.355129 0.856509 0.204 Uiso 1 1 calc R U . . . C24 C 0.7795(5) 0.3323(5) 0.8238(3) 0.163(7) Uani 1 1 d D U . . . C25 C 0.7380(5) 0.3534(4) 0.8057(3) 0.147(6) Uani 1 1 d D U . . . C26 C 0.7100(4) 0.3207(4) 0.7853(2) 0.144(6) Uani 1 1 d D U . . . C27 C 0.7235(5) 0.2689(4) 0.7840(3) 0.175(7) Uani 1 1 d D U . . . C28 C 0.7669(6) 0.2496(6) 0.8022(4) 0.186(8) Uani 1 1 d D U . . . H28 H 0.777316 0.215253 0.800781 0.223 Uiso 1 1 calc R U . . . C29 C 0.7931(6) 0.2800(6) 0.8214(4) 0.185(8) Uani 1 1 d D U . . . H29 H 0.821269 0.266331 0.833667 0.222 Uiso 1 1 calc R U . . . C30 C 0.6924(6) 0.2396(5) 0.7641(4) 0.187(8) Uani 1 1 d D U . . . H30 H 0.698959 0.204401 0.762630 0.224 Uiso 1 1 calc R U . . . C31 C 0.6526(6) 0.2623(5) 0.7469(4) 0.181(8) Uani 1 1 d D U . . . H31 H 0.632150 0.243085 0.733116 0.217 Uiso 1 1 calc R U . . . C32 C 0.6426(5) 0.3136(4) 0.7499(3) 0.144(6) Uani 1 1 d D U . . . C33 C 0.5984(5) 0.3414(5) 0.7347(3) 0.145(6) Uani 1 1 d D U . . . H33 H 0.574131 0.324223 0.721651 0.174 Uiso 1 1 calc R U . . . C34 C 0.5463(5) 0.4146(5) 0.7264(3) 0.140(6) Uani 1 1 d D U . . . C35 C 0.5511(5) 0.4657(5) 0.7209(3) 0.143(6) Uani 1 1 d D U . . . H35 H 0.585504 0.481866 0.723745 0.172 Uiso 1 1 calc R U . . . C36 C 0.5060(5) 0.4936(5) 0.7111(3) 0.142(6) Uani 1 1 d D U . . . H36 H 0.509576 0.528708 0.707640 0.171 Uiso 1 1 calc R U . . . C37 C 0.4560(5) 0.4706(5) 0.7064(3) 0.152(6) Uani 1 1 d D U . . . C38 C 0.4510(5) 0.4197(5) 0.7119(4) 0.161(7) Uani 1 1 d D U . . . H38 H 0.416530 0.403715 0.708778 0.193 Uiso 1 1 calc R U . . . C39 C 0.4957(5) 0.3915(5) 0.7218(4) 0.156(7) Uani 1 1 d D U . . . H39 H 0.491732 0.356517 0.725451 0.188 Uiso 1 1 calc R U . . . C41 C 0.3919(9) 0.3470(7) 1.0068(4) 0.264(11) Uani 1 1 d D U . . . H41 H 0.376362 0.379680 1.004832 0.317 Uiso 1 1 calc R U . . . C42 C 0.3900(9) 0.3227(9) 1.0325(4) 0.274(12) Uani 1 1 d D U . . . H42 H 0.374226 0.339064 1.047980 0.328 Uiso 1 1 calc R U . . . C43 C 0.4107(9) 0.2752(9) 1.0358(3) 0.278(12) Uani 1 1 d D U . . . H43 H 0.410075 0.258725 1.053638 0.333 Uiso 1 1 calc R U . . . C44 C 0.4332(7) 0.2507(7) 1.0127(3) 0.243(9) Uani 1 1 d D U . . . C45 C 0.4348(6) 0.2791(6) 0.9877(3) 0.206(8) Uani 1 1 d D U . . . C46 C 0.4567(6) 0.2565(5) 0.9629(2) 0.189(7) Uani 1 1 d D U . . . C47 C 0.4748(7) 0.2061(5) 0.9629(3) 0.220(9) Uani 1 1 d D U . . . C48 C 0.4718(8) 0.1792(7) 0.9891(4) 0.242(10) Uani 1 1 d D U . . . H48 H 0.483938 0.145148 0.990025 0.290 Uiso 1 1 calc R U . . . C49 C 0.4524(8) 0.2004(7) 1.0125(4) 0.240(10) Uani 1 1 d D U . . . H49 H 0.451563 0.180966 1.029288 0.288 Uiso 1 1 calc R U . . . C50 C 0.4928(8) 0.1889(6) 0.9365(4) 0.233(10) Uani 1 1 d D U . . . H50 H 0.505545 0.155252 0.934932 0.280 Uiso 1 1 calc R U . . . C51 C 0.4922(8) 0.2200(6) 0.9133(3) 0.225(10) Uani 1 1 d D U . . . H51 H 0.503823 0.208020 0.895653 0.270 Uiso 1 1 calc R U . . . C52 C 0.4743(6) 0.2692(5) 0.9160(3) 0.167(7) Uani 1 1 d D U . . . C53 C 0.4702(7) 0.3085(5) 0.8940(3) 0.159(7) Uani 1 1 d D U . . . H53 H 0.475495 0.300148 0.874806 0.191 Uiso 1 1 calc R U . . . C54 C 0.4437(6) 0.3902(5) 0.8811(3) 0.151(7) Uani 1 1 d D U . . . C55 C 0.4091(6) 0.3798(5) 0.8577(3) 0.161(7) Uani 1 1 d D U . . . H55 H 0.394914 0.346670 0.855013 0.193 Uiso 1 1 calc R U . . . C56 C 0.3950(6) 0.4170(5) 0.8381(3) 0.159(7) Uani 1 1 d D U . . . H56 H 0.369168 0.410156 0.822860 0.191 Uiso 1 1 calc R U . . . C57 C 0.4189(6) 0.4646(5) 0.8408(3) 0.149(6) Uani 1 1 d D U . . . C58 C 0.4552(6) 0.4746(5) 0.8637(3) 0.155(7) Uani 1 1 d D U . . . H58 H 0.472115 0.506780 0.865376 0.185 Uiso 1 1 calc R U . . . C59 C 0.4668(6) 0.4383(5) 0.8840(3) 0.156(7) Uani 1 1 d D U . . . H59 H 0.490453 0.445970 0.899984 0.187 Uiso 1 1 calc R U . . . C61 C -0.1709(6) 0.3826(5) 0.9258(4) 0.176(8) Uani 1 1 d D U . . . H61 H -0.170201 0.417977 0.922717 0.212 Uiso 1 1 calc R U . . . C62 C -0.2170(7) 0.3611(7) 0.9369(5) 0.222(10) Uani 1 1 d D U . . . H62 H -0.246475 0.382036 0.941794 0.267 Uiso 1 1 calc R U . . . C63 C -0.2198(6) 0.3105(7) 0.9408(4) 0.219(9) Uani 1 1 d D U . . . H63 H -0.251467 0.295829 0.948053 0.263 Uiso 1 1 calc R U . . . C64 C -0.1757(5) 0.2796(5) 0.9339(3) 0.199(8) Uani 1 1 d D U . . . C65 C -0.1301(5) 0.3050(5) 0.9240(3) 0.168(7) Uani 1 1 d D U . . . C66 C -0.0820(4) 0.2767(4) 0.9182(3) 0.156(6) Uani 1 1 d D U . . . C67 C -0.0805(6) 0.2237(4) 0.9218(4) 0.195(8) Uani 1 1 d D U . . . C68 C -0.1282(7) 0.2004(6) 0.9315(4) 0.217(9) Uani 1 1 d D U . . . H68 H -0.128374 0.164880 0.934140 0.260 Uiso 1 1 calc R U . . . C69 C -0.1733(7) 0.2269(6) 0.9372(4) 0.221(9) Uani 1 1 d D U . . . H69 H -0.204210 0.209490 0.943578 0.265 Uiso 1 1 calc R U . . . C70 C -0.0314(6) 0.1998(5) 0.9156(4) 0.188(8) Uani 1 1 d D U . . . H70 H -0.028454 0.164204 0.917334 0.225 Uiso 1 1 calc R U . . . C71 C 0.0118(6) 0.2268(5) 0.9071(4) 0.162(7) Uani 1 1 d D U . . . H71 H 0.044873 0.210531 0.902966 0.195 Uiso 1 1 calc R U . . . C72 C 0.0066(4) 0.2786(4) 0.9047(3) 0.136(6) Uani 1 1 d D U . . . C73 C 0.0496(5) 0.3128(5) 0.8964(3) 0.130(6) Uani 1 1 d D U . . . H73 H 0.083334 0.299543 0.890721 0.157 Uiso 1 1 calc R U . . . C74 C 0.0794(5) 0.3947(4) 0.8856(3) 0.120(5) Uani 1 1 d D U . . . C75 C 0.1105(5) 0.3817(5) 0.8629(3) 0.125(5) Uani 1 1 d D U . . . H75 H 0.108607 0.348518 0.855370 0.150 Uiso 1 1 calc R U . . . C76 C 0.1441(6) 0.4170(5) 0.8513(3) 0.143(6) Uani 1 1 d D U . . . H76 H 0.165124 0.408069 0.835809 0.172 Uiso 1 1 calc R U . . . C77 C 0.1471(5) 0.4655(5) 0.8623(3) 0.143(6) Uani 1 1 d D U . . . C78 C 0.1162(6) 0.4785(5) 0.8849(3) 0.136(6) Uani 1 1 d D U . . . H78 H 0.118391 0.511773 0.892407 0.163 Uiso 1 1 calc R U . . . C79 C 0.0825(6) 0.4437(5) 0.8966(3) 0.123(5) Uani 1 1 d D U . . . H79 H 0.061347 0.452782 0.912078 0.148 Uiso 1 1 calc R U . . . C81 C -0.1426(7) 0.3979(6) 0.5599(3) 0.192(8) Uani 1 1 d D U . . . H81 H -0.126939 0.430678 0.559632 0.231 Uiso 1 1 calc R U . . . C82 C -0.1661(8) 0.3785(7) 0.5349(3) 0.208(9) Uani 1 1 d D U . . . H82 H -0.165871 0.397717 0.517928 0.250 Uiso 1 1 calc R U . . . C83 C -0.1895(7) 0.3321(7) 0.5346(3) 0.203(9) Uani 1 1 d D U . . . H83 H -0.205905 0.318887 0.517503 0.243 Uiso 1 1 calc R U . . . C84 C -0.1892(6) 0.3034(6) 0.5598(3) 0.187(8) Uani 1 1 d D U . . . C85 C -0.1638(5) 0.3264(5) 0.5840(2) 0.162(6) Uani 1 1 d D U . . . C86 C -0.1590(5) 0.2980(5) 0.6099(2) 0.171(7) Uani 1 1 d D U . . . C87 C -0.1801(6) 0.2486(5) 0.6111(3) 0.207(8) Uani 1 1 d D U . . . C88 C -0.2068(7) 0.2274(6) 0.5865(3) 0.210(9) Uani 1 1 d D U . . . H88 H -0.222057 0.194515 0.587157 0.252 Uiso 1 1 calc R U . . . C89 C -0.2105(7) 0.2540(6) 0.5620(4) 0.207(9) Uani 1 1 d D U . . . H89 H -0.227976 0.239012 0.545679 0.249 Uiso 1 1 calc R U . . . C90 C -0.1700(8) 0.2230(6) 0.6372(3) 0.223(9) Uani 1 1 d D U . . . H90 H -0.183083 0.189567 0.639377 0.267 Uiso 1 1 calc R U . . . C91 C -0.1419(8) 0.2458(5) 0.6592(3) 0.206(9) Uani 1 1 d D U . . . H91 H -0.134781 0.228366 0.676509 0.247 Uiso 1 1 calc R U . . . C92 C -0.1237(6) 0.2949(5) 0.6559(3) 0.170(7) Uani 1 1 d D U . . . C93 C -0.0945(7) 0.3248(6) 0.6781(3) 0.166(7) Uani 1 1 d D U . . . H93 H -0.083425 0.309973 0.695812 0.200 Uiso 1 1 calc R U . . . C94 C -0.0533(5) 0.4014(5) 0.6929(3) 0.139(6) Uani 1 1 d D U . . . C95 C -0.0640(5) 0.4528(5) 0.6944(3) 0.144(6) Uani 1 1 d D U . . . H95 H -0.093564 0.466714 0.683256 0.173 Uiso 1 1 calc R U . . . C96 C -0.0323(5) 0.4840(5) 0.7120(3) 0.135(6) Uani 1 1 d D U . . . H96 H -0.040382 0.518923 0.713042 0.162 Uiso 1 1 calc R U . . . C97 C 0.0112(5) 0.4640(5) 0.7279(2) 0.128(6) Uani 1 1 d D U . . . C98 C 0.0232(5) 0.4128(5) 0.7261(3) 0.132(6) Uani 1 1 d D U . . . H98 H 0.054019 0.399427 0.736519 0.158 Uiso 1 1 calc R U . . . C99 C -0.0095(6) 0.3813(5) 0.7093(3) 0.137(6) Uani 1 1 d D U . . . H99 H -0.002294 0.346087 0.708902 0.165 Uiso 1 1 calc R U . . . C101 C 0.1867(7) 0.4799(8) 0.6895(4) 0.145(6) Uani 1 1 d D U . . . C102 C 0.2430(7) 0.4696(8) 0.7007(4) 0.145(6) Uani 1 1 d D U . . . C103 C 0.2951(7) 0.4813(7) 0.6896(4) 0.141(6) Uani 1 1 d D U . . . H103 H 0.297292 0.488347 0.670011 0.169 Uiso 1 1 calc R U . . . C104 C 0.3428(8) 0.4826(8) 0.7075(4) 0.151(6) Uani 1 1 d D U . . . C105 C 0.3408(7) 0.4690(8) 0.7377(4) 0.143(6) Uani 1 1 d D U . . . C106 C 0.3781(7) 0.4845(8) 0.7606(4) 0.150(6) Uani 1 1 d D U . . . H106 H 0.413678 0.495374 0.756601 0.180 Uiso 1 1 calc R U . . . C107 C 0.3631(7) 0.4839(8) 0.7884(4) 0.151(6) Uani 1 1 d D U . . . C108 C 0.3057(8) 0.4701(8) 0.7944(4) 0.151(6) Uani 1 1 d D U . . . C109 C 0.2774(7) 0.4845(8) 0.8190(4) 0.158(7) Uani 1 1 d D U . . . H109 H 0.297921 0.494351 0.835734 0.189 Uiso 1 1 calc R U . . . C110 C 0.2204(8) 0.4842(9) 0.8189(4) 0.156(6) Uani 1 1 d D U . . . C111 C 0.1876(8) 0.4696(9) 0.7936(4) 0.152(6) Uani 1 1 d D U . . . C112 C 0.1315(7) 0.4809(8) 0.7854(4) 0.153(7) Uani 1 1 d D U . . . H112 H 0.106997 0.488145 0.799770 0.183 Uiso 1 1 calc R U . . . C113 C 0.1125(7) 0.4816(9) 0.7582(4) 0.150(6) Uani 1 1 d D U . . . C114 C 0.1486(7) 0.4674(8) 0.7348(4) 0.137(6) Uani 1 1 d D U . . . C115 C 0.1420(7) 0.4793(8) 0.7067(4) 0.140(6) Uani 1 1 d D U . . . H115 H 0.106694 0.487202 0.698764 0.168 Uiso 1 1 calc R U . . . C116 C 0.2445(7) 0.4486(8) 0.7271(4) 0.138(6) Uani 1 1 d D U . . . C117 C 0.2927(7) 0.4487(8) 0.7461(4) 0.143(6) Uani 1 1 d D U . . . C118 C 0.2755(7) 0.4477(9) 0.7740(4) 0.150(6) Uani 1 1 d D U . . . C119 C 0.2184(7) 0.4463(8) 0.7725(4) 0.148(6) Uani 1 1 d D U . . . C120 C 0.1983(7) 0.4498(8) 0.7438(4) 0.139(6) Uani 1 1 d D U . . . S6 S 0.0428(2) 0.2721(2) 0.76654(12) 0.150(2) Uani 1 1 d D U . . . S7 S 0.2064(2) 0.2628(2) 0.85569(11) 0.1359(18) Uani 1 1 d D U . . . S8 S 0.4140(2) 0.2634(2) 0.80564(14) 0.157(2) Uani 1 1 d D U . . . S9 S 0.3766(3) 0.2705(3) 0.68731(15) 0.198(3) Uani 1 1 d D U . . . S10 S 0.1487(3) 0.2716(3) 0.66364(14) 0.182(3) Uani 1 1 d D U . . . N101 N -0.0328(6) 0.4088(5) 0.9512(2) 0.122(5) Uani 1 1 d D U . . . N102 N -0.0633(5) 0.4533(4) 0.9024(2) 0.113(4) Uani 1 1 d D U . . . N103 N -0.0486(6) 0.3975(5) 0.8581(3) 0.120(5) Uani 1 1 d D U . . . N104 N 0.5252(6) 0.3801(5) 0.9657(4) 0.162(6) Uani 1 1 d D U . . . N105 N 0.4436(7) 0.4412(6) 0.9490(5) 0.216(8) Uani 1 1 d D U . . . N106 N 0.3585(7) 0.3904(7) 0.9285(5) 0.241(9) Uani 1 1 d D U . . . N107 N 0.7133(6) 0.4517(5) 0.7446(3) 0.151(6) Uani 1 1 d D U . . . N108 N 0.6496(6) 0.4907(5) 0.7817(3) 0.147(5) Uani 1 1 d D U . . . N109 N 0.5830(5) 0.4235(5) 0.7983(3) 0.139(5) Uani 1 1 d D U . . . N110 N 0.3117(7) 0.4329(5) 0.5071(3) 0.161(6) Uani 1 1 d D U . . . N111 N 0.3588(6) 0.4804(5) 0.5509(3) 0.130(5) Uani 1 1 d D U . . . N112 N 0.3817(6) 0.4191(5) 0.5933(3) 0.137(5) Uani 1 1 d D U . . . N113 N -0.1996(6) 0.4207(6) 0.6366(4) 0.179(6) Uani 1 1 d D U . . . N114 N -0.1122(5) 0.4691(5) 0.6198(3) 0.153(5) Uani 1 1 d D U . . . N115 N -0.0266(5) 0.4126(6) 0.6236(3) 0.143(5) Uani 1 1 d D U . . . C201 C -0.0174(8) 0.3858(6) 0.9751(3) 0.140(6) Uani 1 1 d D U . . . H201 H -0.000126 0.353760 0.974294 0.168 Uiso 1 1 calc R U . . . C202 C -0.0258(8) 0.4074(7) 1.0015(3) 0.144(6) Uani 1 1 d D U . . . H202 H -0.014421 0.389694 1.018242 0.172 Uiso 1 1 calc R U . . . C203 C -0.0503(8) 0.4540(7) 1.0035(3) 0.157(7) Uani 1 1 d D U . . . H203 H -0.056328 0.468514 1.021458 0.188 Uiso 1 1 calc R U . . . C204 C -0.0662(8) 0.4796(6) 0.9783(3) 0.141(6) Uani 1 1 d D U . . . C205 C -0.0565(7) 0.4550(5) 0.9526(3) 0.129(5) Uani 1 1 d D U . . . C206 C -0.0720(7) 0.4791(5) 0.9264(3) 0.128(5) Uani 1 1 d D U . . . C207 C -0.0949(8) 0.5280(6) 0.9262(3) 0.138(6) Uani 1 1 d D U . . . C208 C -0.1056(8) 0.5509(7) 0.9526(3) 0.151(7) Uani 1 1 d D U . . . H208 H -0.124177 0.582284 0.952953 0.181 Uiso 1 1 calc R U . . . C209 C -0.0895(8) 0.5283(6) 0.9771(4) 0.152(7) Uani 1 1 d D U . . . H209 H -0.094124 0.545795 0.994309 0.182 Uiso 1 1 calc R U . . . C210 C -0.1096(9) 0.5486(7) 0.8996(3) 0.160(7) Uani 1 1 d D U . . . H210 H -0.128323 0.579925 0.898336 0.191 Uiso 1 1 calc R U . . . C211 C -0.0971(9) 0.5237(6) 0.8751(3) 0.153(7) Uani 1 1 d D U . . . H211 H -0.103369 0.539027 0.857081 0.183 Uiso 1 1 calc R U . . . C212 C -0.0750(8) 0.4755(6) 0.8778(3) 0.135(6) Uani 1 1 d D U . . . C213 C -0.0621(8) 0.4440(6) 0.8536(3) 0.135(6) Uani 1 1 d D U . . . H213 H -0.063685 0.457482 0.834989 0.162 Uiso 1 1 calc R U . . . C214 C -0.0271(7) 0.3689(5) 0.8361(3) 0.116(5) Uani 1 1 d D U . . . C215 C -0.0376(6) 0.3176(5) 0.8339(3) 0.119(5) Uani 1 1 d D U . . . H215 H -0.061592 0.302222 0.846430 0.143 Uiso 1 1 calc R U . . . C216 C -0.0136(6) 0.2886(6) 0.8135(3) 0.120(5) Uani 1 1 d D U . . . H216 H -0.019943 0.253214 0.812861 0.144 Uiso 1 1 calc R U . . . C217 C 0.0195(7) 0.3108(5) 0.7942(3) 0.121(5) Uani 1 1 d D U . . . C218 C 0.0301(6) 0.3618(5) 0.7965(3) 0.120(5) Uani 1 1 d D U . . . H218 H 0.054204 0.377148 0.784018 0.144 Uiso 1 1 calc R U . . . C219 C 0.0063(6) 0.3909(5) 0.8165(3) 0.113(5) Uani 1 1 d D U . . . H219 H 0.012734 0.426207 0.817083 0.136 Uiso 1 1 calc R U . . . C221 C 0.5694(7) 0.3527(6) 0.9685(4) 0.150(7) Uani 1 1 d D U . . . H221 H 0.567423 0.318930 0.961765 0.180 Uiso 1 1 calc R U . . . C222 C 0.6193(7) 0.3693(7) 0.9808(5) 0.174(8) Uani 1 1 d D U . . . H222 H 0.646956 0.346066 0.986828 0.209 Uiso 1 1 calc R U . . . C223 C 0.6269(9) 0.4196(7) 0.9836(7) 0.229(10) Uani 1 1 d D U . . . H223 H 0.660935 0.431773 0.991266 0.275 Uiso 1 1 calc R U . . . C224 C 0.5850(8) 0.4548(6) 0.9755(6) 0.216(9) Uani 1 1 d D U . . . C225 C 0.5352(7) 0.4315(6) 0.9662(6) 0.202(8) Uani 1 1 d D U . . . C226 C 0.4898(7) 0.4649(5) 0.9591(6) 0.193(7) Uani 1 1 d D U . . . C227 C 0.4961(7) 0.5183(6) 0.9619(5) 0.174(7) Uani 1 1 d D U . . . C228 C 0.5462(8) 0.5392(7) 0.9736(5) 0.179(8) Uani 1 1 d D U . . . H228 H 0.548228 0.573695 0.979005 0.214 Uiso 1 1 calc R U . . . C229 C 0.5906(8) 0.5090(7) 0.9770(6) 0.203(9) Uani 1 1 d D U . . . H229 H 0.625706 0.523563 0.980310 0.244 Uiso 1 1 calc R U . . . C230 C 0.4469(8) 0.5456(7) 0.9579(6) 0.201(8) Uani 1 1 d D U . . . H230 H 0.444545 0.579625 0.964068 0.241 Uiso 1 1 calc R U . . . C231 C 0.4021(9) 0.5219(7) 0.9448(6) 0.233(10) Uani 1 1 d D U . . . H231 H 0.371006 0.541291 0.938982 0.279 Uiso 1 1 calc R U . . . C232 C 0.4018(8) 0.4700(7) 0.9400(7) 0.227(9) Uani 1 1 d D U . . . C233 C 0.3553(8) 0.4392(8) 0.9295(6) 0.244(10) Uani 1 1 d D U . . . H233 H 0.322176 0.455351 0.923404 0.292 Uiso 1 1 calc R U . . . C234 C 0.3187(9) 0.3614(7) 0.9124(5) 0.206(9) Uani 1 1 d D U . . . C235 C 0.3151(7) 0.3098(7) 0.9167(4) 0.167(7) Uani 1 1 d D U . . . H235 H 0.335961 0.294793 0.931919 0.201 Uiso 1 1 calc R U . . . C236 C 0.2814(7) 0.2795(7) 0.8991(4) 0.163(7) Uani 1 1 d D U . . . H236 H 0.278976 0.244303 0.902656 0.196 Uiso 1 1 calc R U . . . C237 C 0.2516(7) 0.3007(6) 0.8767(4) 0.153(7) Uani 1 1 d D U . . . C238 C 0.2569(9) 0.3516(7) 0.8714(5) 0.196(9) Uani 1 1 d D U . . . H238 H 0.238091 0.366015 0.855339 0.235 Uiso 1 1 calc R U . . . C239 C 0.2893(10) 0.3823(7) 0.8892(5) 0.226(10) Uani 1 1 d D U . . . H239 H 0.291477 0.417448 0.885582 0.271 Uiso 1 1 calc R U . . . C241 C 0.7428(8) 0.4317(7) 0.7249(4) 0.166(7) Uani 1 1 d D U . . . H241 H 0.736375 0.397702 0.719333 0.200 Uiso 1 1 calc R U . . . C242 C 0.7827(9) 0.4587(8) 0.7120(4) 0.185(8) Uani 1 1 d D U . . . H242 H 0.804056 0.442644 0.698476 0.222 Uiso 1 1 calc R U . . . C243 C 0.7918(10) 0.5081(7) 0.7185(5) 0.198(9) Uani 1 1 d D U . . . H243 H 0.819414 0.526348 0.709534 0.237 Uiso 1 1 calc R U . . . C244 C 0.7602(9) 0.5319(7) 0.7385(5) 0.193(8) Uani 1 1 d D U . . . C245 C 0.7194(8) 0.5020(6) 0.7497(4) 0.166(7) Uani 1 1 d D U . . . C246 C 0.6875(8) 0.5224(6) 0.7719(5) 0.181(7) Uani 1 1 d D U . . . C247 C 0.7003(11) 0.5698(8) 0.7843(6) 0.233(9) Uani 1 1 d D U . . . C248 C 0.7423(11) 0.5984(8) 0.7718(6) 0.243(11) Uani 1 1 d D U . . . H248 H 0.750372 0.631350 0.778734 0.292 Uiso 1 1 calc R U . . . C249 C 0.7708(11) 0.5800(8) 0.7504(6) 0.228(10) Uani 1 1 d D U . . . H249 H 0.798847 0.600093 0.743116 0.274 Uiso 1 1 calc R U . . . C250 C 0.6643(11) 0.5848(8) 0.8053(6) 0.247(10) Uani 1 1 d D U . . . H250 H 0.671198 0.615124 0.815489 0.297 Uiso 1 1 calc R U . . . C251 C 0.6193(10) 0.5560(7) 0.8110(6) 0.233(10) Uani 1 1 d D U . . . H251 H 0.591563 0.569287 0.822051 0.279 Uiso 1 1 calc R U . . . C252 C 0.6154(8) 0.5073(6) 0.8003(5) 0.172(7) Uani 1 1 d D U . . . C253 C 0.5763(7) 0.4679(6) 0.8073(5) 0.157(7) Uani 1 1 d D U . . . H253 H 0.546285 0.475657 0.818396 0.188 Uiso 1 1 calc R U . . . C254 C 0.5428(6) 0.3869(5) 0.8004(4) 0.137(6) Uani 1 1 d D U . . . C255 C 0.5562(6) 0.3388(6) 0.8101(4) 0.136(6) Uani 1 1 d D U . . . H255 H 0.593048 0.331168 0.815661 0.163 Uiso 1 1 calc R U . . . C256 C 0.5168(5) 0.3019(6) 0.8118(4) 0.134(6) Uani 1 1 d D U . . . H256 H 0.526280 0.269664 0.819312 0.161 Uiso 1 1 calc R U . . . C257 C 0.4631(5) 0.3122(5) 0.8025(5) 0.146(6) Uani 1 1 d D U . . . C258 C 0.4503(6) 0.3589(6) 0.7904(5) 0.167(8) Uani 1 1 d D U . . . H258 H 0.414708 0.364792 0.782133 0.200 Uiso 1 1 calc R U . . . C259 C 0.4891(6) 0.3967(6) 0.7903(5) 0.158(7) Uani 1 1 d D U . . . H259 H 0.479322 0.429330 0.783491 0.189 Uiso 1 1 calc R U . . . C261 C 0.2863(8) 0.4087(7) 0.4858(4) 0.213(10) Uani 1 1 d D U . . . H261 H 0.279926 0.373467 0.487459 0.255 Uiso 1 1 calc R U . . . C262 C 0.2687(11) 0.4336(8) 0.4610(4) 0.254(11) Uani 1 1 d D U . . . H262 H 0.250716 0.415229 0.446040 0.305 Uiso 1 1 calc R U . . . C263 C 0.2771(13) 0.4838(8) 0.4581(4) 0.250(11) Uani 1 1 d D U . . . H263 H 0.264185 0.500509 0.441225 0.300 Uiso 1 1 calc R U . . . C264 C 0.3047(11) 0.5112(6) 0.4798(4) 0.200(8) Uani 1 1 d D U . . . C265 C 0.3183(8) 0.4835(5) 0.5045(3) 0.154(6) Uani 1 1 d D U . . . C266 C 0.3430(7) 0.5093(5) 0.5286(3) 0.138(6) Uani 1 1 d D U . . . C267 C 0.3513(8) 0.5622(5) 0.5286(4) 0.157(6) Uani 1 1 d D U . . . C268 C 0.3334(10) 0.5879(7) 0.5034(4) 0.184(8) Uani 1 1 d D U . . . H268 H 0.337743 0.623497 0.502601 0.221 Uiso 1 1 calc R U . . . C269 C 0.3105(11) 0.5640(7) 0.4805(4) 0.192(8) Uani 1 1 d D U . . . H269 H 0.298000 0.583278 0.464534 0.230 Uiso 1 1 calc R U . . . C270 C 0.3764(10) 0.5823(7) 0.5533(4) 0.188(8) Uani 1 1 d D U . . . H270 H 0.383173 0.617575 0.554208 0.226 Uiso 1 1 calc R U . . . C271 C 0.3915(9) 0.5534(6) 0.5760(4) 0.169(7) Uani 1 1 d D U . . . H271 H 0.407844 0.567957 0.592731 0.203 Uiso 1 1 calc R U . . . C272 C 0.3822(7) 0.5024(6) 0.5740(3) 0.138(6) Uani 1 1 d D U . . . C273 C 0.3909(8) 0.4664(6) 0.5971(3) 0.145(6) Uani 1 1 d D U . . . H273 H 0.403555 0.478108 0.615220 0.174 Uiso 1 1 calc R U . . . C274 C 0.3811(8) 0.3845(6) 0.6158(3) 0.149(6) Uani 1 1 d D U . . . C275 C 0.3958(8) 0.3342(6) 0.6117(3) 0.149(6) Uani 1 1 d D U . . . H275 H 0.405550 0.323128 0.593500 0.179 Uiso 1 1 calc R U . . . C276 C 0.3962(8) 0.3008(7) 0.6337(3) 0.161(7) Uani 1 1 d D U . . . H276 H 0.410507 0.267823 0.631564 0.193 Uiso 1 1 calc R U . . . C277 C 0.3756(9) 0.3151(6) 0.6593(3) 0.172(7) Uani 1 1 d D U . . . C278 C 0.3570(8) 0.3642(6) 0.6630(4) 0.168(7) Uani 1 1 d D U . . . H278 H 0.341255 0.373376 0.680192 0.201 Uiso 1 1 calc R U . . . C279 C 0.3615(8) 0.3996(6) 0.6418(3) 0.153(7) Uani 1 1 d D U . . . H279 H 0.351390 0.433675 0.644742 0.183 Uiso 1 1 calc R U . . . C281 C -0.2430(7) 0.3972(7) 0.6456(5) 0.196(8) Uani 1 1 d D U . . . H281 H -0.239671 0.362714 0.650912 0.236 Uiso 1 1 calc R U . . . C282 C -0.2933(7) 0.4210(9) 0.6475(6) 0.219(9) Uani 1 1 d D U . . . H282 H -0.322343 0.403820 0.655872 0.262 Uiso 1 1 calc R U . . . C283 C -0.3010(7) 0.4686(9) 0.6374(6) 0.221(9) Uani 1 1 d D U . . . H283 H -0.336403 0.483104 0.636329 0.265 Uiso 1 1 calc R U . . . C284 C -0.2557(7) 0.4963(7) 0.6287(6) 0.213(8) Uani 1 1 d D U . . . C285 C -0.2054(6) 0.4699(6) 0.6294(5) 0.182(7) Uani 1 1 d D U . . . C286 C -0.1593(6) 0.4953(6) 0.6187(5) 0.175(7) Uani 1 1 d D U . . . C287 C -0.1622(7) 0.5465(6) 0.6100(5) 0.184(7) Uani 1 1 d D U . . . C288 C -0.2138(8) 0.5717(8) 0.6098(6) 0.207(8) Uani 1 1 d D U . . . H288 H -0.217039 0.605763 0.603728 0.248 Uiso 1 1 calc R U . . . C289 C -0.2579(8) 0.5465(8) 0.6184(6) 0.219(9) Uani 1 1 d D U . . . H289 H -0.292087 0.563268 0.617458 0.263 Uiso 1 1 calc R U . . . C290 C -0.1123(8) 0.5688(7) 0.6028(5) 0.203(8) Uani 1 1 d D U . . . H290 H -0.111544 0.603535 0.597898 0.243 Uiso 1 1 calc R U . . . C291 C -0.0656(7) 0.5415(7) 0.6029(5) 0.184(8) Uani 1 1 d D U . . . H291 H -0.033005 0.555829 0.596544 0.221 Uiso 1 1 calc R U . . . C292 C -0.0668(6) 0.4920(6) 0.6125(5) 0.165(7) Uani 1 1 d D U . . . C293 C -0.0193(7) 0.4588(7) 0.6163(5) 0.154(7) Uani 1 1 d D U . . . H293 H 0.016305 0.471110 0.613473 0.185 Uiso 1 1 calc R U . . . C294 C 0.0167(7) 0.3808(6) 0.6336(4) 0.145(6) Uani 1 1 d D U . . . C295 C 0.0155(7) 0.3300(6) 0.6262(4) 0.155(7) Uani 1 1 d D U . . . H295 H -0.013812 0.317682 0.614241 0.186 Uiso 1 1 calc R U . . . C296 C 0.0556(7) 0.2971(6) 0.6359(4) 0.157(7) Uani 1 1 d D U . . . H296 H 0.054762 0.262632 0.630336 0.188 Uiso 1 1 calc R U . . . C297 C 0.0970(6) 0.3152(6) 0.6538(4) 0.155(7) Uani 1 1 d D U . . . C298 C 0.0998(7) 0.3662(6) 0.6611(4) 0.143(6) Uani 1 1 d D U . . . H298 H 0.128876 0.378111 0.673379 0.172 Uiso 1 1 calc R U . . . C299 C 0.0606(6) 0.3994(6) 0.6505(4) 0.144(6) Uani 1 1 d D U . . . H299 H 0.063331 0.434446 0.654589 0.172 Uiso 1 1 calc R U . . . C301 C 0.1911(9) 0.2985(10) 0.6907(4) 0.171(7) Uani 1 1 d D U . . . C302 C 0.1663(8) 0.3116(8) 0.7179(4) 0.145(6) Uani 1 1 d D U . . . C303 C 0.1136(8) 0.3002(8) 0.7275(4) 0.156(7) Uani 1 1 d D U . . . H303 H 0.083923 0.294064 0.714214 0.187 Uiso 1 1 calc R U . . . C304 C 0.1057(7) 0.2980(8) 0.7572(4) 0.140(6) Uani 1 1 d D U . . . C305 C 0.1485(7) 0.3109(7) 0.7786(4) 0.130(5) Uani 1 1 d D U . . . C306 C 0.1536(7) 0.2929(7) 0.8077(4) 0.134(6) Uani 1 1 d D U . . . H306 H 0.122098 0.282125 0.816853 0.161 Uiso 1 1 calc R U . . . C307 C 0.2040(7) 0.2914(8) 0.8221(4) 0.135(5) Uani 1 1 d D U . . . C308 C 0.2542(7) 0.3074(8) 0.8072(4) 0.132(6) Uani 1 1 d D U . . . C309 C 0.3092(7) 0.2910(8) 0.8147(4) 0.141(6) Uani 1 1 d D U . . . H309 H 0.317862 0.279232 0.833349 0.169 Uiso 1 1 calc R U . . . C310 C 0.3500(7) 0.2918(9) 0.7952(4) 0.148(6) Uani 1 1 d D U . . . C311 C 0.3377(8) 0.3048(9) 0.7658(4) 0.162(7) Uani 1 1 d D U . . . C312 C 0.3653(8) 0.2946(9) 0.7406(4) 0.172(7) Uani 1 1 d D U . . . H312 H 0.402463 0.284502 0.742682 0.207 Uiso 1 1 calc R U . . . C313 C 0.3425(8) 0.2982(10) 0.7142(5) 0.175(7) Uani 1 1 d D U . . . C314 C 0.2829(8) 0.3113(10) 0.7101(4) 0.169(7) Uani 1 1 d D U . . . C315 C 0.2474(8) 0.3009(9) 0.6873(4) 0.174(7) Uani 1 1 d D U . . . H315 H 0.261161 0.295421 0.669128 0.209 Uiso 1 1 calc R U . . . C316 C 0.2036(7) 0.3303(8) 0.7375(4) 0.145(6) Uani 1 1 d D U . . . C317 C 0.1954(7) 0.3296(8) 0.7681(4) 0.135(5) Uani 1 1 d D U . . . C318 C 0.2469(7) 0.3283(8) 0.7818(4) 0.143(6) Uani 1 1 d D U . . . C319 C 0.2862(7) 0.3298(8) 0.7613(4) 0.148(6) Uani 1 1 d D U . . . C320 C 0.2609(7) 0.3308(8) 0.7335(4) 0.146(6) Uani 1 1 d D U . . . B1 B 0.2455(10) 0.7016(9) 0.7501(5) 0.173(6) Uani 1 1 d D U . . . H1A H 0.242249 0.743691 0.749260 0.207 Uiso 1 1 calc R U . . . B2 B 0.2514(10) 0.5787(9) 0.7523(5) 0.170(6) Uani 1 1 d D U . . . H2A H 0.252446 0.536446 0.752903 0.204 Uiso 1 1 calc R U . . . B3 B 0.2040(10) 0.6655(9) 0.7705(5) 0.176(6) Uani 1 1 d D U . . . H3A H 0.173304 0.683389 0.784091 0.211 Uiso 1 1 calc R U . . . B4 B 0.2737(10) 0.6679(9) 0.7800(5) 0.180(6) Uani 1 1 d D U . . . H4 H 0.289468 0.688544 0.799364 0.216 Uiso 1 1 calc R U . . . B5 B 0.3118(10) 0.6673(9) 0.7498(5) 0.180(6) Uani 1 1 d D U . . . H5 H 0.352508 0.685988 0.748750 0.216 Uiso 1 1 calc R U . . . B6 B 0.2632(10) 0.6642(9) 0.7201(5) 0.173(6) Uani 1 1 d D U . . . H6 H 0.272998 0.681224 0.699351 0.207 Uiso 1 1 calc R U . . . B7 B 0.1949(10) 0.6662(9) 0.7330(5) 0.171(6) Uani 1 1 d D U . . . H7 H 0.159547 0.684014 0.720884 0.206 Uiso 1 1 calc R U . . . B8 B 0.1890(10) 0.6106(9) 0.7530(5) 0.171(6) Uani 1 1 d D U . . . H8A H 0.148283 0.591751 0.753767 0.205 Uiso 1 1 calc R U . . . B9 B 0.2388(10) 0.6109(9) 0.7826(5) 0.180(6) Uani 1 1 d D U . . . H9A H 0.231693 0.591506 0.803148 0.216 Uiso 1 1 calc R U . . . B10 B 0.3031(10) 0.6155(10) 0.7694(5) 0.182(6) Uani 1 1 d D U . . . H10A H 0.339624 0.600068 0.781696 0.218 Uiso 1 1 calc R U . . . B11 B 0.2929(10) 0.6099(9) 0.7321(5) 0.176(6) Uani 1 1 d D U . . . H11A H 0.321597 0.588842 0.718774 0.211 Uiso 1 1 calc R U . . . B12 B 0.2290(10) 0.6102(9) 0.7240(5) 0.168(6) Uani 1 1 d D U . . . H12 H 0.214119 0.589253 0.704531 0.201 Uiso 1 1 calc R U . . . B13 B 0.1340(9) 0.3473(9) 0.9670(5) 0.170(6) Uani 1 1 d D U . . . H13A H 0.116899 0.381587 0.955873 0.204 Uiso 1 1 calc R U . . . B14 B 0.1831(9) 0.2489(10) 1.0011(5) 0.172(6) Uani 1 1 d D U . . . H14 H 0.199694 0.215542 1.013253 0.206 Uiso 1 1 calc R U . . . B15 B 0.1788(9) 0.3519(9) 0.9964(5) 0.176(6) Uani 1 1 d D U . . . H15A H 0.193102 0.389463 1.004726 0.211 Uiso 1 1 calc R U . . . B16 B 0.2028(9) 0.3272(10) 0.9651(5) 0.171(6) Uani 1 1 d D U . . . H16A H 0.231963 0.348890 0.952336 0.206 Uiso 1 1 calc R U . . . B17 B 0.1535(9) 0.2889(9) 0.9480(5) 0.173(6) Uani 1 1 d D U . . . H17 H 0.149454 0.283798 0.924524 0.207 Uiso 1 1 calc R U . . . B18 B 0.0959(9) 0.2896(9) 0.9699(5) 0.155(6) Uani 1 1 d D U . . . H18A H 0.053651 0.284585 0.960134 0.186 Uiso 1 1 calc R U . . . B19 B 0.1105(9) 0.3319(9) 0.9995(5) 0.165(6) Uani 1 1 d D U . . . H19A H 0.078215 0.354537 1.009587 0.198 Uiso 1 1 calc R U . . . B20 B 0.1657(9) 0.3042(9) 1.0190(5) 0.168(6) Uani 1 1 d D U . . . H20 H 0.169231 0.309152 1.042582 0.201 Uiso 1 1 calc R U . . . B21 B 0.2243(9) 0.3004(9) 0.9975(5) 0.177(6) Uani 1 1 d D U . . . H21A H 0.267272 0.301956 1.006694 0.212 Uiso 1 1 calc R U . . . B22 B 0.2063(9) 0.2650(10) 0.9676(5) 0.172(6) Uani 1 1 d D U . . . H22A H 0.237883 0.243763 0.956205 0.206 Uiso 1 1 calc R U . . . B23 B 0.1405(8) 0.2407(9) 0.9733(5) 0.159(6) Uani 1 1 d D U . . . H23A H 0.127384 0.201671 0.966815 0.190 Uiso 1 1 calc R U . . . B24 B 0.1187(9) 0.2657(9) 1.0012(5) 0.158(6) Uani 1 1 d D U . . . H24 H 0.089728 0.243220 1.013654 0.190 Uiso 1 1 calc R U . . . S1A S 0.5457(6) 0.4313(5) 0.5972(3) 0.182(4) Uani 0.5 1 d D U P A 1 S2A S 0.5510(6) 0.5355(5) 0.5791(3) 0.178(4) Uani 0.5 1 d D U P A 1 F1A F 0.4919(9) 0.4360(11) 0.6423(5) 0.191(6) Uani 0.5 1 d D U P A 1 F2A F 0.5638(11) 0.3912(10) 0.6474(5) 0.203(7) Uani 0.5 1 d D U P A 1 F3A F 0.5677(10) 0.4759(10) 0.6463(5) 0.195(6) Uani 0.5 1 d D U P A 1 F4A F 0.5684(10) 0.4919(9) 0.5310(5) 0.175(6) Uani 0.5 1 d D U P A 1 F5A F 0.5786(11) 0.5734(9) 0.5328(5) 0.196(7) Uani 0.5 1 d D U P A 1 F6A F 0.4964(10) 0.5346(11) 0.5314(6) 0.193(7) Uani 0.5 1 d D U P A 1 O1A O 0.6029(8) 0.4284(11) 0.5924(6) 0.186(8) Uani 0.5 1 d D U P A 1 O2A O 0.5103(10) 0.3900(8) 0.5892(6) 0.180(8) Uani 0.5 1 d D U P A 1 O3A O 0.6069(8) 0.5373(12) 0.5880(6) 0.195(8) Uani 0.5 1 d D U P A 1 O4A O 0.5188(11) 0.5785(9) 0.5866(6) 0.190(8) Uani 0.5 1 d D U P A 1 N1A N 0.5181(9) 0.4838(6) 0.5858(6) 0.172(5) Uani 0.5 1 d D U P A 1 C1A C 0.5440(11) 0.4336(10) 0.6360(3) 0.187(5) Uani 0.5 1 d D U P A 1 C2A C 0.5490(11) 0.5347(10) 0.5402(3) 0.182(5) Uani 0.5 1 d D U P A 1 S1G S 0.5257(10) 0.5373(11) 0.5627(5) 0.179(5) Uani 0.25 1 d D U P B 2 S2G S 0.5304(11) 0.5010(8) 0.6218(5) 0.183(5) Uani 0.25 1 d D U P B 2 F4G F 0.5028(16) 0.4071(14) 0.6238(10) 0.179(8) Uiso 0.25 1 d D U P B 2 O3G O 0.5787(15) 0.5297(16) 0.6269(11) 0.193(12) Uiso 0.25 1 d D U P B 2 O4G O 0.4842(15) 0.5085(18) 0.6386(9) 0.182(12) Uiso 0.25 1 d D U P B 2 F3G F 0.5970(18) 0.4755(14) 0.5445(10) 0.178(11) Uiso 0.25 1 d D U P B 2 F2G F 0.6303(16) 0.5268(19) 0.5751(9) 0.184(11) Uiso 0.25 1 d D U P B 2 C1G C 0.5952(11) 0.5227(14) 0.5531(8) 0.184(6) Uiso 0.25 1 d D U P B 2 O1G O 0.526(2) 0.5885(12) 0.5716(11) 0.183(11) Uiso 0.25 1 d D U P B 2 F5G F 0.5843(18) 0.4155(16) 0.6132(10) 0.187(9) Uiso 0.25 1 d D U P B 2 O2G O 0.4912(18) 0.522(2) 0.5389(8) 0.178(11) Uiso 0.25 1 d D U P B 2 C2G C 0.5473(15) 0.4348(9) 0.6296(8) 0.186(6) Uiso 0.25 1 d D U P B 2 N1G N 0.5105(17) 0.4987(15) 0.5882(5) 0.176(6) Uiso 0.25 1 d D U P B 2 F1G F 0.6129(17) 0.5545(17) 0.5342(9) 0.188(10) Uiso 0.25 1 d D U P B 2 F6G F 0.5630(19) 0.4285(18) 0.6563(7) 0.180(9) Uiso 0.25 1 d D U P B 2 S1B S 0.4544(5) 0.6981(6) 0.9415(3) 0.215(5) Uani 0.6 1 d D U P . . S2B S 0.5094(6) 0.6743(6) 0.8946(3) 0.220(5) Uani 0.6 1 d D U P . . F2B F 0.3582(11) 0.7257(10) 0.9483(6) 0.258(11) Uani 0.6 1 d D U P . . F4B F 0.5728(14) 0.6198(11) 0.8666(5) 0.286(13) Uani 0.6 1 d D U P . . F5B F 0.5750(12) 0.6114(11) 0.9132(5) 0.261(11) Uani 0.6 1 d D U P . . F1B F 0.3733(10) 0.7132(11) 0.9044(5) 0.248(11) Uani 0.6 1 d D U P . . F6B F 0.5116(12) 0.5809(10) 0.8873(8) 0.318(15) Uani 0.6 1 d D U P . . F3B F 0.3666(11) 0.6483(9) 0.9328(5) 0.240(10) Uani 0.6 1 d D U P . . O2B O 0.4566(12) 0.6830(12) 0.9704(4) 0.239(13) Uani 0.6 1 d D U P . . O4B O 0.4656(11) 0.6654(14) 0.8742(6) 0.274(15) Uani 0.6 1 d D U P . . O1B O 0.4683(14) 0.7485(9) 0.9325(6) 0.281(15) Uani 0.6 1 d D U P . . O3B O 0.5510(10) 0.7106(9) 0.8956(5) 0.193(10) Uani 0.6 1 d D U P . . N1B N 0.4877(12) 0.6566(9) 0.9250(5) 0.233(10) Uani 0.6 1 d D U P . . C1B C 0.3820(7) 0.6959(10) 0.9303(5) 0.212(10) Uani 0.6 1 d D U P . . C2B C 0.5481(11) 0.6161(8) 0.8890(6) 0.230(11) Uani 0.6 1 d D U P . . S1C S 0.6252(3) 0.4696(3) 0.8917(3) 0.204(3) Uani 1 1 d D U . . . F1C F 0.5830(6) 0.3819(6) 0.8825(4) 0.259(8) Uani 1 1 d D U . . . F2C F 0.6595(8) 0.3907(6) 0.8651(4) 0.262(7) Uani 1 1 d D U . . . F3C F 0.6525(8) 0.3793(6) 0.9087(4) 0.257(7) Uani 1 1 d D U . . . O1C O 0.5932(7) 0.4751(7) 0.9155(3) 0.228(8) Uani 1 1 d D U . . . O2C O 0.5979(8) 0.4890(7) 0.8659(4) 0.254(9) Uani 1 1 d D U . . . N1C N 0.6850(5) 0.4861(7) 0.8876(4) 0.235(8) Uani 1 1 d D U . . . C1C C 0.6291(9) 0.4017(5) 0.8860(5) 0.196(8) Uani 1 1 d D U . . . S2C S 0.7252(5) 0.4982(5) 0.9151(3) 0.189(6) Uani 0.623(13) 1 d D U P C 1 O3C O 0.7796(8) 0.4875(13) 0.9082(7) 0.202(17) Uiso 0.623(13) 1 d D U P C 1 O4C O 0.7040(14) 0.4758(12) 0.9400(5) 0.286(18) Uiso 0.623(13) 1 d D U P C 1 F4C F 0.7395(13) 0.5911(10) 0.8999(6) 0.259(12) Uiso 0.623(13) 1 d D U P C 1 F5C F 0.6698(11) 0.5789(11) 0.9257(7) 0.268(15) Uiso 0.623(13) 1 d D U P C 1 F6C F 0.7491(13) 0.5753(11) 0.9453(6) 0.284(14) Uiso 0.623(13) 1 d D U P C 1 C2C C 0.7213(12) 0.5663(6) 0.9217(6) 0.222(12) Uiso 0.623(13) 1 d D U P C 1 S2H S 0.7376(7) 0.5197(7) 0.8907(6) 0.212(8) Uani 0.377(13) 1 d D U P C 2 F6H F 0.6926(19) 0.6034(15) 0.8948(10) 0.29(2) Uiso 0.377(13) 1 d D U P C 2 F5H F 0.7721(12) 0.5969(11) 0.9189(8) 0.179(13) Uiso 0.377(13) 1 d D U P C 2 F4H F 0.699(2) 0.5698(19) 0.9354(9) 0.30(2) Uiso 0.377(13) 1 d D U P C 2 O3H O 0.7772(15) 0.4915(18) 0.9075(10) 0.20(3) Uiso 0.377(13) 1 d D U P C 2 O4H O 0.749(2) 0.5402(18) 0.8637(7) 0.34(3) Uiso 0.377(13) 1 d D U P C 2 C2H C 0.7248(13) 0.5760(10) 0.9119(7) 0.233(17) Uiso 0.377(13) 1 d D U P C 2 S1D S 0.0847(9) 0.6130(8) 0.9182(4) 0.346(10) Uani 0.6 1 d D U P . . S2D S 0.1641(8) 0.5852(8) 0.9598(4) 0.318(8) Uani 0.6 1 d D U P . . F2D F 0.0109(18) 0.6705(17) 0.8926(9) 0.46(2) Uani 0.6 1 d D U P . . F5D F 0.2439(13) 0.6341(11) 0.9408(8) 0.326(15) Uani 0.6 1 d D U P . . F6D F 0.2632(14) 0.5578(15) 0.9542(10) 0.396(18) Uani 0.6 1 d D U P . . F4D F 0.2174(17) 0.5748(16) 0.9147(7) 0.382(18) Uani 0.6 1 d D U P . . F3D F 0.0201(18) 0.6847(16) 0.9373(8) 0.41(2) Uani 0.6 1 d D U P . . F1D F 0.0857(17) 0.7075(13) 0.9128(7) 0.399(18) Uani 0.6 1 d D U P . . O4D O 0.1792(16) 0.6002(13) 0.9883(5) 0.323(17) Uani 0.6 1 d D U P . . O1D O 0.0439(13) 0.5761(11) 0.9244(6) 0.257(14) Uani 0.6 1 d D U P . . O2D O 0.1201(14) 0.6100(13) 0.8952(7) 0.294(16) Uani 0.6 1 d D U P . . O3D O 0.1482(16) 0.5337(10) 0.9534(7) 0.312(16) Uani 0.6 1 d D U P . . N1D N 0.1222(12) 0.6272(11) 0.9468(6) 0.302(12) Uani 0.6 1 d D U P . . C1D C 0.0470(13) 0.6727(10) 0.9141(7) 0.348(15) Uani 0.6 1 d D U P . . C2D C 0.2277(10) 0.5880(13) 0.9415(7) 0.324(15) Uani 0.6 1 d D U P . . S1E S -0.1259(7) 0.7385(7) 0.5929(3) 0.181(4) Uani 0.4 1 d D U P D 1 S2E S -0.1480(9) 0.7338(7) 0.5259(4) 0.222(5) Uani 0.4 1 d D U P D 1 F2E F -0.1395(11) 0.7345(10) 0.6461(5) 0.154(6) Uani 0.4 1 d D U P D 1 F6E F -0.1755(17) 0.6613(13) 0.4941(6) 0.237(9) Uani 0.4 1 d D U P D 1 F1E F -0.1982(11) 0.7864(10) 0.6200(7) 0.184(8) Uani 0.4 1 d D U P D 1 F4E F -0.2100(14) 0.6705(14) 0.5373(7) 0.233(8) Uani 0.4 1 d D U P D 1 F3E F -0.2150(11) 0.7129(10) 0.6228(7) 0.190(7) Uani 0.4 1 d D U P D 1 F5E F -0.1276(15) 0.6388(12) 0.5313(9) 0.247(9) Uani 0.4 1 d D U P D 1 O2E O -0.1096(13) 0.6867(9) 0.5969(7) 0.186(8) Uani 0.4 1 d D U P D 1 O1E O -0.0874(12) 0.7784(11) 0.5979(7) 0.185(9) Uani 0.4 1 d D U P D 1 O3E O -0.1888(13) 0.7608(12) 0.5094(7) 0.190(9) Uani 0.4 1 d D U P D 1 O4E O -0.0934(11) 0.7314(14) 0.5166(8) 0.208(9) Uani 0.4 1 d D U P D 1 N1E N -0.1478(15) 0.7474(13) 0.5597(4) 0.195(6) Uani 0.4 1 d D U P D 1 C1E C -0.1711(10) 0.7439(12) 0.6224(5) 0.186(6) Uani 0.4 1 d D U P D 1 C2E C -0.1682(14) 0.6674(8) 0.5216(7) 0.218(6) Uani 0.4 1 d D U P D 1 S2F S -0.1775(11) 0.6985(12) 0.5432(5) 0.198(6) Uani 0.25 1 d D U P E 2 S1F S -0.1794(11) 0.7182(11) 0.6047(5) 0.194(5) Uani 0.25 1 d D U P E 2 F1F F -0.1401(19) 0.7338(19) 0.6611(7) 0.181(11) Uiso 0.25 1 d D U P E 2 O1F O -0.205(2) 0.7673(15) 0.6071(10) 0.186(10) Uiso 0.25 1 d D U P E 2 C1F C -0.1310(14) 0.7161(15) 0.6354(6) 0.188(7) Uiso 0.25 1 d D U P E 2 F3F F -0.1160(18) 0.6704(14) 0.6449(9) 0.186(12) Uiso 0.25 1 d D U P E 2 F4F F -0.108(2) 0.7099(18) 0.5040(10) 0.212(12) Uiso 0.25 1 d D U P E 2 O3F O -0.210(2) 0.7332(19) 0.5266(10) 0.208(10) Uiso 0.25 1 d D U P E 2 F5F F -0.0874(19) 0.652(2) 0.5351(10) 0.232(15) Uiso 0.25 1 d D U P E 2 F2F F -0.0865(15) 0.7429(16) 0.6304(8) 0.171(9) Uiso 0.25 1 d D U P E 2 O2F O -0.212(2) 0.6740(16) 0.6023(11) 0.214(13) Uiso 0.25 1 d D U P E 2 N1F N -0.1516(16) 0.7213(19) 0.5736(5) 0.195(6) Uiso 0.25 1 d D U P E 2 O4F O -0.203(2) 0.6545(16) 0.5546(11) 0.220(12) Uiso 0.25 1 d D U P E 2 F6F F -0.144(2) 0.6391(19) 0.5011(10) 0.229(11) Uiso 0.25 1 d D U P E 2 C2F C -0.1271(15) 0.6740(15) 0.5196(7) 0.217(7) Uiso 0.25 1 d D U P E 2 C2S C 0.2106(17) 0.6696(13) 0.8570(8) 0.34(2) Uani 1 1 d D U . . . H2S1 H 0.193460 0.642353 0.867400 0.506 Uiso 1 1 calc R U . . . H2S2 H 0.241920 0.656131 0.847441 0.506 Uiso 1 1 calc R U . . . H2S3 H 0.184101 0.683662 0.842949 0.506 Uiso 1 1 calc R U . . . N1S N 0.2359(10) 0.7475(10) 0.8885(6) 0.214(10) Uani 1 1 d D U . . . C1S C 0.2292(18) 0.7094(13) 0.8770(8) 0.283(18) Uani 1 1 d D U . . . C5S C 0.0805(17) 0.1812(15) 0.8345(8) 0.149(14) Uiso 0.5 1 d D U P . . C6S C 0.084(2) 0.1479(18) 0.8106(10) 0.22(2) Uiso 0.5 1 d D U P . . H6S1 H 0.097990 0.166709 0.794646 0.331 Uiso 0.5 1 calc R U P . . H6S2 H 0.047897 0.134447 0.805232 0.331 Uiso 0.5 1 calc R U P . . H6S3 H 0.109008 0.120075 0.815666 0.331 Uiso 0.5 1 calc R U P . . N3S N 0.0791(13) 0.2118(13) 0.8515(7) 0.141(11) Uiso 0.5 1 d D U P . . C3S C 0.3385(17) 0.5811(14) 0.8703(9) 0.151(14) Uiso 0.5 1 d D U P . . N2S N 0.347(2) 0.6162(15) 0.8550(10) 0.234(19) Uiso 0.5 1 d D U P . . C4S C 0.3288(13) 0.5360(13) 0.8844(7) 0.106(10) Uiso 0.5 1 d D U P . . N4S N 0.0191(12) 0.5261(12) 0.8316(6) 0.129(10) Uiso 0.5 1 d D U P . . C7S C 0.0400(14) 0.5643(13) 0.8305(7) 0.119(12) Uiso 0.5 1 d D U P . . C8S C 0.075(2) 0.6079(16) 0.8259(11) 0.21(2) Uiso 0.5 1 d D U P . . H8S1 H 0.065916 0.635122 0.838862 0.314 Uiso 0.5 1 calc R U P . . H8S2 H 0.069302 0.619560 0.806314 0.314 Uiso 0.5 1 calc R U P . . H8S3 H 0.113279 0.598222 0.829492 0.314 Uiso 0.5 1 calc R U P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.1249(19) 0.150(2) 0.141(2) 0.0038(16) 0.0292(15) 0.0210(15) Zn2 0.1020(16) 0.129(2) 0.185(2) -0.0037(17) 0.0259(15) 0.0014(14) Zn3 0.130(2) 0.237(3) 0.152(2) -0.075(2) 0.0237(17) -0.042(2) Zn4 0.1184(17) 0.1216(18) 0.1297(18) 0.0004(14) 0.0184(14) 0.0051(14) Zn5 0.1221(19) 0.175(3) 0.158(2) -0.0429(19) -0.0117(16) 0.0098(17) S1 0.131(4) 0.199(6) 0.139(5) -0.010(4) 0.020(4) 0.049(4) S2 0.126(5) 0.183(6) 0.211(6) 0.053(5) 0.044(4) 0.023(4) S3 0.112(4) 0.182(6) 0.220(7) 0.051(5) -0.022(4) -0.028(4) S4 0.151(5) 0.207(6) 0.143(5) -0.010(4) -0.003(4) -0.071(5) S5 0.101(4) 0.220(6) 0.161(5) -0.064(5) -0.001(4) 0.010(4) N1 0.145(12) 0.140(12) 0.177(14) -0.012(11) 0.057(11) 0.016(9) N2 0.125(11) 0.137(11) 0.120(11) 0.008(9) 0.020(8) 0.014(8) N3 0.106(11) 0.178(13) 0.120(11) -0.020(10) 0.018(9) 0.013(10) N4 0.078(10) 0.173(12) 0.196(15) -0.004(11) 0.014(9) -0.008(9) N5 0.085(10) 0.121(11) 0.187(14) 0.001(9) 0.018(8) -0.005(8) N6 0.102(9) 0.122(10) 0.194(14) 0.005(11) 0.009(9) 0.018(9) N7 0.215(19) 0.296(19) 0.149(14) -0.056(13) 0.024(13) -0.076(15) N8 0.138(13) 0.196(15) 0.166(13) 0.009(10) 0.016(12) -0.038(11) N9 0.129(12) 0.147(11) 0.149(12) -0.009(9) -0.041(10) 0.022(11) N10 0.130(12) 0.174(12) 0.148(12) 0.025(12) 0.013(10) 0.001(9) N11 0.138(11) 0.126(11) 0.143(12) 0.008(10) 0.012(10) 0.001(8) N12 0.125(11) 0.121(9) 0.123(11) -0.003(10) 0.009(8) 0.006(8) N13 0.144(13) 0.215(15) 0.156(13) -0.057(11) -0.044(12) 0.005(12) N14 0.151(13) 0.176(14) 0.153(12) -0.041(10) -0.012(11) -0.008(11) N15 0.122(11) 0.168(13) 0.134(12) -0.016(10) 0.001(9) -0.016(11) C1 0.166(17) 0.155(15) 0.23(2) -0.027(15) 0.079(15) -0.005(11) C2 0.150(15) 0.170(16) 0.23(2) -0.019(16) 0.071(14) 0.006(13) C3 0.148(14) 0.170(16) 0.212(19) -0.012(15) 0.065(14) 0.019(12) C4 0.143(13) 0.150(13) 0.161(15) -0.008(12) 0.048(12) 0.027(10) C5 0.133(12) 0.140(12) 0.143(14) -0.006(11) 0.034(10) 0.024(9) C6 0.133(12) 0.149(12) 0.124(14) 0.001(11) 0.023(10) 0.020(9) C7 0.152(14) 0.170(13) 0.145(15) -0.033(12) 0.026(11) 0.000(10) C8 0.145(16) 0.188(16) 0.214(19) -0.063(15) 0.028(14) 0.003(11) C9 0.152(15) 0.178(15) 0.186(17) -0.048(15) 0.035(14) 0.013(12) C10 0.159(16) 0.179(15) 0.181(18) -0.040(14) 0.035(13) -0.007(11) C11 0.144(14) 0.162(14) 0.159(17) -0.026(13) 0.027(11) -0.015(12) C12 0.125(12) 0.151(13) 0.111(13) -0.002(11) 0.017(10) 0.003(10) C13 0.115(13) 0.185(14) 0.116(13) -0.023(12) 0.015(10) -0.004(12) C14 0.104(12) 0.180(13) 0.116(12) -0.012(10) 0.016(10) 0.032(12) C15 0.108(13) 0.180(14) 0.129(13) -0.004(11) 0.014(11) 0.021(13) C16 0.113(13) 0.162(14) 0.143(14) 0.008(10) 0.024(12) 0.031(12) C17 0.105(12) 0.196(14) 0.139(11) 0.005(12) 0.029(11) 0.040(13) C18 0.139(15) 0.194(15) 0.110(12) 0.005(11) 0.022(11) 0.023(14) C19 0.115(13) 0.180(15) 0.134(13) -0.001(10) 0.028(12) 0.020(12) C21 0.115(15) 0.184(16) 0.21(2) -0.005(13) -0.017(12) -0.011(12) C22 0.111(15) 0.210(17) 0.209(18) -0.005(16) -0.010(12) -0.003(14) C23 0.133(15) 0.203(17) 0.176(17) 0.028(14) 0.016(12) -0.007(13) C24 0.096(13) 0.184(14) 0.212(17) 0.026(13) 0.018(10) -0.008(11) C25 0.089(12) 0.169(12) 0.185(15) 0.015(11) 0.026(9) -0.017(10) C26 0.075(11) 0.145(11) 0.215(15) 0.015(11) 0.020(9) -0.006(9) C27 0.120(14) 0.147(12) 0.256(19) 0.017(13) -0.010(11) 0.018(11) C28 0.118(16) 0.180(16) 0.26(2) 0.028(14) -0.017(12) 0.013(13) C29 0.116(15) 0.181(15) 0.26(2) 0.028(15) -0.002(13) -0.007(13) C30 0.119(16) 0.137(14) 0.30(2) 0.003(13) -0.017(13) 0.006(11) C31 0.136(16) 0.122(12) 0.28(2) -0.018(14) -0.018(13) 0.017(11) C32 0.100(12) 0.119(11) 0.213(16) -0.004(11) 0.003(10) 0.003(9) C33 0.105(12) 0.131(12) 0.197(16) -0.008(13) 0.003(11) 0.017(10) C34 0.091(9) 0.140(12) 0.191(15) 0.009(13) 0.030(11) 0.023(9) C35 0.116(11) 0.138(12) 0.178(16) 0.020(13) 0.021(12) 0.017(10) C36 0.102(11) 0.139(13) 0.189(17) 0.014(13) 0.036(13) 0.019(9) C37 0.107(10) 0.152(13) 0.199(16) 0.022(14) 0.036(12) 0.016(10) C38 0.092(11) 0.158(14) 0.233(19) 0.032(15) 0.020(13) 0.010(10) C39 0.088(10) 0.164(14) 0.219(18) 0.032(14) 0.032(13) 0.017(9) C41 0.31(3) 0.32(2) 0.17(2) -0.085(16) 0.07(2) -0.115(19) C42 0.31(3) 0.35(3) 0.170(18) -0.061(18) 0.05(2) -0.14(2) C43 0.25(3) 0.37(3) 0.210(18) -0.031(18) 0.044(18) -0.12(2) C44 0.18(2) 0.35(2) 0.203(17) 0.022(15) 0.025(17) -0.071(19) C45 0.131(16) 0.292(19) 0.200(15) 0.006(13) 0.044(14) -0.084(15) C46 0.132(16) 0.231(17) 0.207(15) 0.039(12) 0.017(14) -0.033(14) C47 0.153(17) 0.249(18) 0.259(18) 0.075(14) 0.025(17) 0.001(16) C48 0.16(2) 0.30(2) 0.26(2) 0.098(16) 0.01(2) -0.021(18) C49 0.15(2) 0.32(2) 0.25(2) 0.060(18) 0.003(17) -0.081(18) C50 0.21(2) 0.215(19) 0.28(2) 0.091(14) 0.05(2) 0.079(17) C51 0.24(2) 0.185(17) 0.255(19) 0.054(14) 0.061(19) 0.077(18) C52 0.162(16) 0.156(14) 0.184(14) 0.023(12) 0.019(14) 0.015(13) C53 0.166(16) 0.145(13) 0.166(14) 0.004(11) -0.001(14) 0.026(14) C54 0.129(14) 0.139(12) 0.177(15) 0.006(11) -0.051(11) -0.003(11) C55 0.136(15) 0.165(15) 0.175(16) 0.028(12) -0.057(12) -0.040(13) C56 0.146(15) 0.174(16) 0.153(15) 0.029(12) -0.044(12) -0.038(12) C57 0.120(14) 0.159(14) 0.166(14) 0.013(13) -0.016(10) -0.020(11) C58 0.136(15) 0.132(13) 0.192(17) -0.017(11) -0.033(12) -0.002(12) C59 0.132(15) 0.143(13) 0.186(17) -0.015(11) -0.051(13) -0.002(12) C61 0.127(15) 0.193(16) 0.212(19) 0.026(16) 0.033(14) 0.003(11) C62 0.147(16) 0.249(19) 0.28(2) 0.07(2) 0.066(16) 0.004(16) C63 0.137(15) 0.253(19) 0.27(2) 0.10(2) 0.020(16) -0.008(14) C64 0.148(14) 0.218(15) 0.231(18) 0.097(18) 0.009(14) -0.011(12) C65 0.145(13) 0.177(13) 0.183(16) 0.046(15) 0.018(13) 0.003(10) C66 0.145(12) 0.144(12) 0.179(16) 0.025(14) 0.005(13) -0.013(9) C67 0.187(16) 0.142(12) 0.257(19) 0.042(16) 0.015(16) -0.018(11) C68 0.193(18) 0.177(16) 0.28(2) 0.051(18) -0.002(19) -0.043(12) C69 0.182(17) 0.208(16) 0.27(2) 0.05(2) 0.008(18) -0.045(14) C70 0.197(17) 0.127(14) 0.24(2) 0.027(15) 0.001(17) -0.010(10) C71 0.175(15) 0.126(11) 0.187(17) 0.016(15) 0.005(14) 0.014(11) C72 0.138(12) 0.119(11) 0.150(14) 0.008(13) 0.002(12) 0.004(9) C73 0.132(12) 0.123(10) 0.136(14) -0.001(13) 0.003(11) 0.009(10) C74 0.107(12) 0.126(11) 0.128(13) -0.010(10) 0.009(9) 0.011(9) C75 0.094(13) 0.145(13) 0.138(14) -0.008(11) 0.014(9) 0.015(9) C76 0.120(14) 0.170(15) 0.140(15) -0.010(11) 0.016(11) -0.008(12) C77 0.124(13) 0.175(14) 0.132(14) -0.014(11) 0.012(9) -0.027(12) C78 0.133(15) 0.153(13) 0.122(14) -0.011(11) 0.011(10) -0.019(11) C79 0.131(14) 0.131(12) 0.108(12) -0.014(10) 0.011(10) -0.009(10) C81 0.164(17) 0.256(19) 0.152(16) -0.046(12) -0.032(15) 0.006(15) C82 0.18(2) 0.27(2) 0.169(15) -0.046(15) -0.053(15) 0.000(16) C83 0.171(19) 0.26(2) 0.178(14) -0.070(14) -0.027(16) 0.011(16) C84 0.158(16) 0.232(18) 0.167(13) -0.085(12) -0.022(14) 0.005(14) C85 0.109(14) 0.213(15) 0.163(12) -0.075(10) -0.012(12) 0.011(12) C86 0.140(15) 0.199(15) 0.174(12) -0.072(10) -0.004(12) -0.006(12) C87 0.208(19) 0.215(16) 0.196(16) -0.075(12) -0.004(15) -0.048(15) C88 0.181(19) 0.244(19) 0.204(18) -0.084(13) -0.005(16) -0.041(16) C89 0.174(18) 0.247(19) 0.199(17) -0.088(14) -0.010(17) -0.020(16) C90 0.25(2) 0.204(18) 0.210(18) -0.063(13) -0.002(17) -0.057(17) C91 0.24(2) 0.177(16) 0.201(17) -0.038(14) -0.008(16) -0.053(16) C92 0.168(16) 0.162(15) 0.177(14) -0.028(11) -0.005(13) -0.015(13) C93 0.155(16) 0.179(15) 0.164(14) -0.012(13) -0.004(13) -0.038(14) C94 0.102(12) 0.173(13) 0.141(14) -0.027(12) 0.003(9) -0.013(10) C95 0.088(12) 0.181(13) 0.160(16) -0.025(13) -0.015(10) 0.004(11) C96 0.096(12) 0.170(14) 0.138(15) -0.033(11) 0.007(9) 0.006(10) C97 0.078(10) 0.178(13) 0.128(13) -0.036(12) 0.009(8) -0.012(10) C98 0.090(12) 0.180(14) 0.126(14) -0.012(12) -0.001(9) 0.001(11) C99 0.121(14) 0.164(14) 0.127(15) -0.026(11) 0.010(9) 0.000(10) C101 0.109(9) 0.183(15) 0.143(11) -0.003(12) 0.009(9) 0.020(12) C102 0.109(8) 0.176(16) 0.151(12) 0.025(12) 0.016(9) 0.020(12) C103 0.112(10) 0.177(16) 0.137(13) 0.030(12) 0.033(9) 0.052(13) C104 0.111(10) 0.173(15) 0.169(12) 0.048(13) 0.020(10) 0.024(12) C105 0.089(10) 0.176(16) 0.164(11) 0.044(12) 0.012(9) 0.014(11) C106 0.097(12) 0.173(16) 0.179(13) 0.049(15) 0.002(9) -0.005(12) C107 0.101(10) 0.176(15) 0.174(11) 0.046(14) -0.007(10) -0.024(11) C108 0.110(11) 0.198(17) 0.144(12) 0.041(12) -0.005(9) -0.029(11) C109 0.114(10) 0.204(18) 0.155(14) 0.016(13) 0.001(10) -0.056(13) C110 0.118(10) 0.217(17) 0.134(12) 0.009(12) 0.007(9) -0.060(13) C111 0.118(11) 0.206(17) 0.130(12) 0.005(12) -0.005(8) -0.026(12) C112 0.109(10) 0.216(18) 0.133(11) -0.029(15) 0.005(9) -0.023(13) C113 0.094(11) 0.217(17) 0.137(11) -0.036(14) 0.000(8) -0.012(11) C114 0.094(10) 0.181(16) 0.137(11) -0.012(13) 0.004(9) 0.004(11) C115 0.100(11) 0.178(16) 0.142(11) 0.003(14) 0.005(9) 0.011(12) C116 0.102(9) 0.176(15) 0.135(10) 0.013(11) 0.011(8) 0.000(11) C117 0.097(9) 0.180(15) 0.152(11) 0.040(12) 0.008(8) -0.006(11) C118 0.095(9) 0.213(17) 0.141(10) 0.037(12) -0.009(8) -0.023(11) C119 0.098(9) 0.208(16) 0.138(10) 0.018(12) 0.005(8) -0.022(11) C120 0.097(9) 0.180(15) 0.139(10) -0.001(12) 0.004(8) 0.000(11) S6 0.117(4) 0.181(6) 0.151(5) -0.049(4) 0.008(4) 0.008(4) S7 0.113(4) 0.168(5) 0.127(4) -0.013(4) 0.005(3) -0.016(3) S8 0.100(4) 0.176(6) 0.194(6) 0.026(4) 0.012(4) -0.004(4) S9 0.157(5) 0.258(8) 0.185(6) 0.067(6) 0.073(5) 0.074(5) S10 0.179(6) 0.223(7) 0.144(5) -0.018(5) 0.008(4) 0.077(5) N101 0.120(11) 0.142(12) 0.107(9) -0.007(8) 0.030(9) -0.001(9) N102 0.102(10) 0.108(10) 0.132(9) -0.010(7) 0.025(9) 0.018(8) N103 0.101(10) 0.126(10) 0.136(11) -0.009(8) 0.026(8) 0.000(9) N104 0.143(13) 0.171(12) 0.171(14) -0.001(14) -0.007(12) -0.022(10) N105 0.223(16) 0.172(15) 0.25(2) -0.049(15) -0.021(16) -0.033(11) N106 0.177(16) 0.267(18) 0.277(19) -0.170(18) -0.010(14) -0.015(14) N107 0.119(12) 0.157(12) 0.182(15) -0.011(11) 0.047(10) -0.018(10) N108 0.135(13) 0.147(13) 0.161(14) 0.002(10) 0.042(9) 0.006(9) N109 0.110(10) 0.134(11) 0.177(14) 0.012(11) 0.031(10) 0.004(9) N110 0.201(16) 0.151(11) 0.130(12) 0.005(10) -0.006(11) 0.023(12) N111 0.108(11) 0.129(11) 0.155(11) 0.001(8) 0.025(9) 0.017(9) N112 0.089(10) 0.167(12) 0.154(12) 0.007(10) 0.007(9) 0.031(11) N113 0.121(12) 0.210(14) 0.203(16) -0.081(14) -0.032(12) 0.014(11) N114 0.143(11) 0.174(14) 0.136(12) -0.033(11) -0.041(12) 0.028(9) N115 0.126(11) 0.167(13) 0.134(12) -0.018(12) -0.002(9) 0.016(10) C201 0.141(14) 0.170(15) 0.111(11) 0.001(10) 0.024(12) 0.001(12) C202 0.145(16) 0.181(17) 0.109(11) 0.010(11) 0.043(12) -0.003(12) C203 0.142(16) 0.188(17) 0.143(12) -0.010(12) 0.031(13) -0.001(13) C204 0.119(13) 0.162(14) 0.143(10) -0.023(10) 0.028(12) 0.010(11) C205 0.116(13) 0.137(13) 0.135(9) -0.017(9) 0.025(11) -0.004(10) C206 0.118(13) 0.126(12) 0.143(9) -0.021(9) 0.031(11) 0.014(10) C207 0.133(14) 0.130(12) 0.151(11) -0.026(10) 0.022(12) 0.024(11) C208 0.148(16) 0.154(15) 0.151(12) -0.035(11) 0.022(14) 0.025(12) C209 0.144(16) 0.164(15) 0.148(12) -0.042(12) 0.015(13) 0.015(12) C210 0.168(17) 0.155(15) 0.157(12) -0.012(11) 0.023(14) 0.039(13) C211 0.174(17) 0.134(14) 0.152(12) 0.001(11) 0.029(14) 0.052(12) C212 0.133(14) 0.130(13) 0.144(10) -0.003(9) 0.010(12) 0.031(11) C213 0.120(13) 0.146(13) 0.139(11) -0.007(10) 0.016(11) 0.030(12) C214 0.101(12) 0.128(11) 0.120(12) -0.006(9) 0.008(8) 0.008(10) C215 0.089(11) 0.128(11) 0.142(14) -0.007(10) 0.016(9) 0.009(10) C216 0.092(12) 0.133(12) 0.135(14) -0.016(9) 0.005(9) 0.005(10) C217 0.095(11) 0.142(12) 0.125(12) -0.036(11) 0.009(8) -0.009(10) C218 0.101(12) 0.139(12) 0.119(12) -0.026(10) 0.006(9) -0.001(10) C219 0.094(12) 0.125(12) 0.121(13) -0.012(9) 0.005(8) 0.011(9) C221 0.159(15) 0.174(15) 0.115(14) -0.009(13) -0.019(13) -0.010(11) C222 0.160(15) 0.200(16) 0.159(17) 0.008(17) -0.026(13) -0.036(14) C223 0.219(18) 0.206(17) 0.25(2) -0.01(2) -0.052(18) -0.033(14) C224 0.224(17) 0.193(14) 0.224(19) 0.005(18) -0.032(17) -0.035(12) C225 0.219(15) 0.174(12) 0.212(18) 0.001(17) -0.014(16) -0.025(11) C226 0.230(16) 0.156(12) 0.188(17) 0.001(15) -0.022(15) -0.036(11) C227 0.249(17) 0.146(12) 0.126(14) 0.020(14) -0.009(15) -0.050(11) C228 0.236(19) 0.149(15) 0.153(17) 0.024(15) 0.021(17) -0.054(12) C229 0.237(19) 0.200(15) 0.171(18) 0.011(19) -0.004(18) -0.038(14) C230 0.253(19) 0.144(15) 0.20(2) 0.010(16) -0.017(18) -0.048(12) C231 0.27(2) 0.179(16) 0.24(2) -0.008(19) -0.047(19) -0.041(15) C232 0.227(18) 0.188(16) 0.26(2) -0.031(19) -0.022(17) -0.034(13) C233 0.215(18) 0.260(19) 0.25(2) -0.12(2) -0.002(18) -0.034(16) C234 0.168(18) 0.262(17) 0.187(18) -0.122(16) -0.001(12) -0.015(15) C235 0.111(14) 0.274(18) 0.119(13) -0.074(14) 0.020(10) -0.021(14) C236 0.118(16) 0.243(17) 0.130(15) -0.040(13) 0.015(10) -0.033(13) C237 0.100(13) 0.218(16) 0.143(13) -0.041(14) 0.018(10) -0.016(14) C238 0.144(17) 0.211(18) 0.23(2) -0.049(16) -0.029(14) -0.014(16) C239 0.19(2) 0.227(18) 0.26(2) -0.094(15) -0.027(15) 0.001(16) C241 0.133(16) 0.191(16) 0.180(18) -0.037(13) 0.050(11) -0.037(13) C242 0.176(18) 0.225(18) 0.160(17) -0.056(15) 0.057(13) -0.068(15) C243 0.22(2) 0.190(17) 0.193(19) -0.005(15) 0.098(15) -0.055(16) C244 0.227(19) 0.173(15) 0.188(18) -0.017(13) 0.099(13) -0.063(14) C245 0.174(16) 0.157(13) 0.172(16) -0.016(13) 0.068(11) -0.038(12) C246 0.194(17) 0.151(14) 0.204(17) -0.011(12) 0.084(12) -0.020(12) C247 0.28(2) 0.155(16) 0.28(2) -0.040(14) 0.128(16) -0.040(14) C248 0.30(2) 0.174(18) 0.27(2) -0.046(16) 0.131(18) -0.069(16) C249 0.29(2) 0.160(17) 0.25(2) -0.016(15) 0.121(17) -0.063(17) C250 0.31(3) 0.139(17) 0.31(2) -0.025(16) 0.164(18) -0.033(15) C251 0.29(2) 0.141(16) 0.28(2) -0.028(16) 0.145(19) -0.025(15) C252 0.181(16) 0.135(13) 0.206(18) -0.006(13) 0.088(12) 0.003(11) C253 0.141(15) 0.140(13) 0.195(18) 0.007(14) 0.061(13) 0.015(11) C254 0.101(10) 0.141(12) 0.170(15) 0.009(12) 0.030(12) 0.008(9) C255 0.102(11) 0.137(13) 0.172(16) 0.004(13) 0.030(12) 0.004(9) C256 0.091(10) 0.140(13) 0.174(15) 0.009(12) 0.031(12) 0.010(9) C257 0.097(9) 0.146(13) 0.197(16) 0.027(12) 0.021(12) 0.001(11) C258 0.104(12) 0.163(16) 0.23(2) 0.051(15) 0.006(14) -0.006(10) C259 0.105(10) 0.157(15) 0.212(18) 0.043(14) 0.021(13) -0.002(10) C261 0.29(2) 0.189(17) 0.149(17) -0.015(13) -0.055(17) 0.031(17) C262 0.37(3) 0.205(19) 0.177(18) 0.013(16) -0.084(19) 0.01(2) C263 0.34(3) 0.209(19) 0.194(18) 0.021(16) -0.060(18) 0.01(2) C264 0.25(2) 0.178(14) 0.170(15) 0.029(12) -0.012(14) 0.021(16) C265 0.159(15) 0.148(12) 0.157(13) 0.009(10) 0.021(11) 0.032(13) C266 0.127(13) 0.144(12) 0.148(12) 0.010(9) 0.039(10) 0.023(11) C267 0.139(15) 0.139(12) 0.196(15) 0.018(11) 0.028(12) 0.027(12) C268 0.168(19) 0.161(16) 0.225(19) 0.035(12) 0.011(15) 0.035(14) C269 0.21(2) 0.172(14) 0.193(17) 0.045(14) 0.013(15) 0.031(17) C270 0.176(19) 0.160(15) 0.229(19) -0.003(12) 0.013(15) 0.001(15) C271 0.153(16) 0.164(13) 0.189(16) -0.031(12) 0.000(14) -0.013(15) C272 0.098(12) 0.156(12) 0.163(13) -0.020(10) 0.020(11) 0.018(12) C273 0.094(12) 0.183(13) 0.158(13) -0.015(11) 0.007(12) 0.013(14) C274 0.102(13) 0.187(14) 0.161(14) 0.013(11) 0.035(12) 0.030(13) C275 0.118(14) 0.174(14) 0.158(15) 0.018(11) 0.029(13) 0.026(13) C276 0.128(15) 0.195(16) 0.161(16) 0.024(12) 0.028(13) 0.050(14) C277 0.130(15) 0.218(17) 0.171(14) 0.035(14) 0.043(12) 0.061(13) C278 0.113(14) 0.211(18) 0.183(16) 0.032(13) 0.054(14) 0.045(14) C279 0.106(13) 0.197(16) 0.157(15) 0.009(11) 0.027(13) 0.035(13) C281 0.109(13) 0.228(18) 0.25(2) -0.089(16) -0.031(16) 0.010(12) C282 0.117(13) 0.26(2) 0.27(2) -0.08(2) -0.037(16) 0.033(14) C283 0.137(14) 0.27(2) 0.25(2) -0.09(2) -0.043(16) 0.045(14) C284 0.163(13) 0.246(18) 0.22(2) -0.084(17) -0.034(16) 0.050(13) C285 0.151(12) 0.215(15) 0.175(17) -0.077(15) -0.037(14) 0.036(11) C286 0.165(12) 0.214(15) 0.142(16) -0.042(14) -0.036(14) 0.053(11) C287 0.184(14) 0.218(16) 0.146(16) -0.036(15) -0.036(16) 0.066(12) C288 0.194(16) 0.231(18) 0.19(2) -0.059(16) -0.054(19) 0.077(14) C289 0.176(16) 0.26(2) 0.21(2) -0.060(19) -0.050(18) 0.081(15) C290 0.199(16) 0.227(18) 0.178(18) -0.003(16) -0.029(19) 0.061(12) C291 0.177(15) 0.198(17) 0.175(18) 0.012(16) -0.011(16) 0.035(12) C292 0.159(12) 0.176(15) 0.156(16) -0.019(14) -0.023(14) 0.022(11) C293 0.140(13) 0.172(15) 0.150(16) -0.005(15) -0.004(13) 0.007(11) C294 0.121(12) 0.162(13) 0.150(15) -0.031(12) 0.003(10) 0.020(10) C295 0.139(14) 0.157(13) 0.169(16) -0.021(13) 0.013(12) 0.014(11) C296 0.150(16) 0.164(15) 0.157(17) -0.028(13) 0.012(12) 0.028(11) C297 0.129(13) 0.187(14) 0.151(15) -0.022(13) 0.024(10) 0.037(13) C298 0.113(13) 0.180(15) 0.137(15) -0.011(13) 0.014(11) 0.025(11) C299 0.103(13) 0.173(15) 0.155(16) -0.008(12) 0.005(10) 0.014(10) C301 0.158(11) 0.239(18) 0.118(11) 0.007(13) 0.022(10) 0.058(15) C302 0.125(11) 0.184(16) 0.126(11) -0.010(12) 0.010(8) 0.051(12) C303 0.125(11) 0.201(18) 0.143(11) -0.030(14) 0.013(10) 0.034(13) C304 0.094(10) 0.182(15) 0.144(11) -0.019(13) 0.004(8) 0.034(10) C305 0.100(10) 0.155(14) 0.134(11) -0.027(11) 0.016(8) 0.021(10) C306 0.103(10) 0.167(16) 0.133(11) -0.034(12) 0.008(9) -0.014(12) C307 0.102(9) 0.168(14) 0.137(12) -0.026(11) 0.014(8) -0.004(11) C308 0.093(8) 0.166(15) 0.138(11) -0.008(11) 0.004(9) -0.012(10) C309 0.090(9) 0.182(16) 0.150(13) 0.012(13) 0.003(9) -0.018(12) C310 0.089(10) 0.199(16) 0.155(12) 0.027(13) 0.010(9) 0.006(11) C311 0.097(11) 0.231(18) 0.160(11) 0.034(14) 0.024(10) 0.022(12) C312 0.120(14) 0.23(2) 0.166(13) 0.042(17) 0.038(10) 0.027(14) C313 0.137(12) 0.228(18) 0.164(12) 0.039(16) 0.034(11) 0.046(14) C314 0.139(11) 0.228(18) 0.143(12) 0.027(14) 0.044(9) 0.049(13) C315 0.155(12) 0.24(2) 0.129(13) 0.024(14) 0.034(10) 0.083(16) C316 0.115(10) 0.188(16) 0.132(10) 0.003(12) 0.009(8) 0.037(11) C317 0.102(9) 0.172(15) 0.132(10) -0.014(11) 0.014(8) 0.021(11) C318 0.102(9) 0.194(16) 0.133(11) 0.002(12) 0.009(8) 0.014(11) C319 0.100(10) 0.204(16) 0.142(11) 0.015(13) 0.012(8) 0.023(11) C320 0.120(10) 0.185(16) 0.136(10) 0.014(12) 0.023(8) 0.039(12) B1 0.167(14) 0.181(13) 0.171(14) -0.008(10) 0.011(11) -0.001(10) B2 0.171(14) 0.185(14) 0.153(13) 0.000(10) 0.007(11) 0.002(10) B3 0.177(13) 0.192(14) 0.160(13) -0.019(11) 0.011(11) -0.013(11) B4 0.180(14) 0.197(14) 0.161(12) -0.008(12) 0.000(11) -0.018(12) B5 0.170(12) 0.188(15) 0.181(15) 0.006(12) 0.008(10) 0.002(11) B6 0.177(14) 0.184(14) 0.157(12) -0.002(11) 0.018(10) 0.001(12) B7 0.170(12) 0.186(14) 0.158(13) -0.009(11) 0.011(11) 0.003(11) B8 0.173(12) 0.178(14) 0.163(14) -0.018(11) 0.021(10) 0.000(11) B9 0.190(15) 0.187(15) 0.163(12) -0.012(11) 0.010(11) -0.011(12) B10 0.180(13) 0.195(15) 0.169(13) 0.007(12) -0.005(11) -0.004(11) B11 0.171(12) 0.191(14) 0.165(13) 0.002(11) 0.014(11) 0.004(11) B12 0.170(13) 0.185(14) 0.148(12) -0.007(11) 0.008(10) 0.005(11) B13 0.137(12) 0.202(13) 0.170(13) 0.032(12) 0.002(10) -0.001(11) B14 0.137(12) 0.215(14) 0.164(13) 0.042(12) 0.005(10) 0.006(11) B15 0.149(12) 0.205(14) 0.172(13) 0.021(11) -0.001(11) -0.011(10) B16 0.128(11) 0.225(15) 0.163(13) 0.045(12) 0.018(10) -0.001(11) B17 0.144(13) 0.226(16) 0.148(12) 0.027(10) 0.007(9) 0.018(12) B18 0.127(11) 0.191(14) 0.146(12) 0.032(11) 0.002(10) 0.008(9) B19 0.137(11) 0.202(14) 0.157(12) 0.019(11) 0.007(10) 0.008(11) B20 0.139(13) 0.218(16) 0.144(12) 0.028(10) -0.006(9) -0.012(12) B21 0.135(11) 0.223(16) 0.171(13) 0.030(12) 0.000(10) -0.003(10) B22 0.123(11) 0.228(15) 0.164(13) 0.024(12) 0.012(10) 0.011(11) B23 0.114(12) 0.203(13) 0.159(13) 0.023(11) 0.015(10) 0.017(10) B24 0.131(11) 0.204(14) 0.139(12) 0.031(11) 0.005(10) -0.007(10) S1A 0.163(7) 0.193(7) 0.190(7) 0.005(7) 0.016(7) 0.001(7) S2A 0.173(7) 0.183(6) 0.179(6) -0.010(6) 0.018(6) 0.008(6) F1A 0.174(9) 0.212(13) 0.189(12) 0.008(12) 0.020(10) 0.001(9) F2A 0.199(12) 0.214(11) 0.196(12) 0.014(11) 0.006(12) 0.009(10) F3A 0.187(12) 0.213(11) 0.186(12) -0.001(11) 0.013(11) 0.003(10) F4A 0.170(12) 0.179(10) 0.177(12) -0.007(11) 0.019(12) -0.019(10) F5A 0.197(14) 0.183(12) 0.208(14) 0.028(12) 0.019(13) -0.003(11) F6A 0.183(10) 0.188(15) 0.204(14) 0.000(14) -0.010(12) -0.010(11) O1A 0.154(14) 0.204(18) 0.201(17) 0.016(16) 0.019(14) 0.015(12) O2A 0.167(16) 0.175(14) 0.198(16) 0.021(14) 0.013(15) -0.013(14) O3A 0.176(14) 0.211(16) 0.195(15) -0.019(15) -0.015(13) -0.010(12) O4A 0.195(15) 0.176(13) 0.202(16) 0.002(14) 0.032(15) -0.006(14) N1A 0.164(8) 0.176(8) 0.179(8) 0.002(7) 0.018(8) 0.005(7) C1A 0.176(8) 0.196(8) 0.189(8) 0.005(7) 0.019(7) 0.003(7) C2A 0.177(8) 0.185(8) 0.183(8) 0.003(7) 0.010(7) -0.002(7) S1G 0.175(8) 0.184(7) 0.179(8) 0.000(7) 0.019(7) 0.002(7) S2G 0.172(8) 0.192(8) 0.186(8) 0.003(7) 0.019(7) 0.003(7) S1B 0.217(11) 0.219(14) 0.208(12) 0.043(11) 0.008(10) -0.003(10) S2B 0.173(12) 0.255(14) 0.232(13) -0.008(12) 0.011(10) 0.012(10) F2B 0.26(2) 0.28(2) 0.24(2) -0.07(2) 0.01(2) 0.00(2) F4B 0.41(4) 0.25(3) 0.21(2) -0.02(2) 0.10(2) 0.06(2) F5B 0.29(3) 0.27(3) 0.22(2) 0.01(2) 0.043(18) 0.071(19) F1B 0.24(2) 0.30(3) 0.202(17) 0.075(18) 0.010(16) -0.03(2) F6B 0.27(3) 0.26(2) 0.44(4) -0.12(3) 0.10(2) -0.01(2) F3B 0.27(2) 0.219(19) 0.22(2) 0.040(16) -0.03(2) -0.005(17) O2B 0.25(3) 0.29(3) 0.17(2) 0.068(19) -0.006(18) -0.08(2) O4B 0.20(3) 0.39(4) 0.23(2) -0.04(3) -0.06(2) -0.04(2) O1B 0.38(4) 0.22(2) 0.22(3) 0.09(2) -0.08(3) -0.08(2) O3B 0.19(2) 0.20(2) 0.19(2) -0.029(18) 0.018(18) -0.040(18) N1B 0.22(2) 0.25(2) 0.228(19) 0.04(2) 0.032(18) 0.002(19) C1B 0.24(2) 0.21(2) 0.18(2) 0.02(2) 0.010(19) 0.020(18) C2B 0.26(3) 0.22(2) 0.22(2) -0.01(2) 0.044(16) 0.008(18) S1C 0.140(6) 0.205(7) 0.267(10) -0.026(7) 0.019(6) 0.012(5) F1C 0.155(11) 0.220(14) 0.40(2) 0.009(15) 0.005(12) 0.011(10) F2C 0.277(18) 0.202(14) 0.317(17) -0.005(13) 0.114(15) 0.011(13) F3C 0.277(18) 0.231(15) 0.261(15) -0.016(12) -0.015(13) 0.039(13) O1C 0.164(15) 0.27(2) 0.251(16) -0.088(15) -0.009(13) 0.006(13) O2C 0.27(2) 0.221(18) 0.259(17) 0.030(16) -0.091(17) 0.019(15) N1C 0.192(14) 0.217(16) 0.296(19) -0.020(16) 0.004(14) 0.010(14) C1C 0.128(15) 0.189(16) 0.27(2) -0.009(16) 0.021(14) 0.032(12) S2C 0.140(9) 0.175(10) 0.253(14) -0.028(10) 0.036(9) 0.000(7) S2H 0.196(13) 0.199(15) 0.245(17) 0.025(14) 0.046(14) 0.003(12) S1D 0.42(3) 0.35(2) 0.282(19) -0.042(18) 0.148(16) 0.045(19) S2D 0.36(2) 0.251(18) 0.35(2) -0.078(17) 0.100(16) -0.038(16) F2D 0.55(5) 0.45(5) 0.37(3) -0.03(4) -0.04(3) 0.04(3) F5D 0.30(3) 0.31(3) 0.38(4) -0.06(3) 0.08(3) 0.00(2) F6D 0.35(3) 0.36(4) 0.48(4) 0.03(4) 0.04(3) -0.03(3) F4D 0.42(5) 0.40(4) 0.34(3) -0.09(3) 0.10(2) -0.05(4) F3D 0.45(5) 0.48(5) 0.31(3) 0.04(3) 0.14(3) 0.13(4) F1D 0.55(5) 0.41(3) 0.24(3) 0.10(3) 0.05(3) -0.07(3) O4D 0.45(5) 0.24(3) 0.28(3) -0.11(3) 0.03(2) -0.02(3) O1D 0.31(3) 0.31(3) 0.16(2) -0.07(2) 0.12(2) -0.03(3) O2D 0.35(4) 0.28(3) 0.26(3) 0.01(3) 0.13(3) -0.08(3) O3D 0.41(4) 0.32(3) 0.21(3) -0.12(3) 0.11(3) -0.07(3) N1D 0.32(3) 0.31(3) 0.28(2) -0.04(2) 0.10(2) -0.05(2) C1D 0.45(3) 0.34(3) 0.27(3) -0.02(3) 0.09(2) 0.01(2) C2D 0.33(3) 0.31(3) 0.34(3) -0.06(3) 0.07(3) -0.02(2) S1E 0.176(8) 0.181(8) 0.185(7) -0.003(7) 0.017(7) 0.001(7) S2E 0.219(8) 0.215(8) 0.231(8) 0.004(7) 0.008(7) 0.010(7) F2E 0.174(12) 0.143(12) 0.150(10) -0.031(11) 0.058(9) -0.045(10) F6E 0.250(18) 0.234(17) 0.226(11) -0.015(13) 0.017(12) 0.026(16) F1E 0.171(16) 0.163(12) 0.223(19) -0.045(14) 0.036(14) -0.024(11) F4E 0.250(14) 0.227(15) 0.222(14) 0.012(14) 0.019(12) 0.007(12) F3E 0.174(12) 0.163(12) 0.233(15) -0.010(13) 0.014(11) 0.009(11) F5E 0.253(14) 0.225(14) 0.262(15) 0.020(14) 0.005(13) 0.012(12) O2E 0.169(16) 0.172(14) 0.217(16) 0.026(13) 0.021(14) 0.004(13) O1E 0.180(17) 0.182(16) 0.196(18) -0.007(17) 0.029(14) -0.011(16) O3E 0.191(17) 0.195(16) 0.181(17) 0.013(17) -0.012(17) -0.011(17) O4E 0.188(15) 0.215(17) 0.225(17) 0.008(16) 0.049(14) 0.007(13) N1E 0.195(9) 0.195(9) 0.195(8) 0.008(8) 0.011(8) 0.007(8) C1E 0.184(9) 0.181(9) 0.195(9) -0.008(8) 0.021(8) -0.007(7) C2E 0.219(9) 0.212(9) 0.223(9) 0.003(8) 0.007(8) 0.000(8) S2F 0.194(8) 0.199(8) 0.202(8) 0.006(7) 0.015(7) 0.000(7) S1F 0.192(8) 0.191(8) 0.199(8) 0.008(7) 0.018(7) -0.001(8) C2S 0.44(5) 0.25(4) 0.34(5) -0.09(3) 0.18(4) -0.06(3) N1S 0.185(19) 0.21(3) 0.25(3) -0.011(19) 0.065(18) 0.00(2) C1S 0.34(4) 0.23(4) 0.30(4) -0.05(2) 0.17(3) -0.06(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 N2 2.053(10) . ? Zn1 N111 2.102(13) . ? Zn1 N1 2.261(11) . ? Zn1 N110 2.269(13) . ? Zn1 N112 2.271(14) . ? Zn1 N3 2.280(13) . ? Zn2 N5 2.018(10) . ? Zn2 N108 2.020(13) . ? Zn2 N107 2.190(13) . ? Zn2 N109 2.213(13) . ? Zn2 N6 2.214(13) . ? Zn2 N4 2.325(12) . ? Zn3 N8 1.979(12) . ? Zn3 N7 2.127(14) . ? Zn3 N105 2.180(15) . ? Zn3 N9 2.244(13) . ? Zn3 N104 2.273(14) . ? Zn3 N106 2.321(18) . ? Zn4 N11 2.032(10) . ? Zn4 N102 2.035(11) . ? Zn4 N12 2.164(12) . ? Zn4 N101 2.222(12) . ? Zn4 N10 2.352(12) . ? Zn4 N103 2.360(13) . ? Zn5 N14 2.010(12) . ? Zn5 N114 2.040(14) . ? Zn5 N115 2.218(14) . ? Zn5 N15 2.220(13) . ? Zn5 N113 2.273(14) . ? Zn5 N13 2.297(12) . ? S1 C17 1.773(7) . ? S1 C101 1.80(2) . ? S2 C104 1.729(19) . ? S2 C37 1.768(8) . ? S3 C107 1.76(2) . ? S3 C57 1.776(8) . ? S4 C110 1.77(2) . ? S4 C77 1.773(8) . ? S5 C113 1.743(19) . ? S5 C97 1.767(8) . ? N1 C1 1.316(8) . ? N1 C5 1.358(6) . ? N2 C12 1.326(6) . ? N2 C6 1.349(6) . ? N3 C13 1.283(11) . ? N3 C14 1.407(8) . ? N4 C21 1.311(8) . ? N4 C25 1.362(6) . ? N5 C32 1.327(7) . ? N5 C26 1.355(6) . ? N6 C33 1.285(12) . ? N6 C34 1.425(9) . ? N7 C41 1.325(8) . ? N7 C45 1.360(7) . ? N8 C52 1.321(7) . ? N8 C46 1.348(6) . ? N9 C53 1.261(11) . ? N9 C54 1.393(9) . ? N10 C61 1.319(8) . ? N10 C65 1.358(6) . ? N11 C72 1.331(6) . ? N11 C66 1.350(6) . ? N12 C73 1.288(11) . ? N12 C74 1.412(9) . ? N13 C81 1.323(8) . ? N13 C85 1.352(7) . ? N14 C92 1.325(7) . ? N14 C86 1.351(6) . ? N15 C93 1.288(12) . ? N15 C94 1.419(9) . ? C1 C2 1.393(11) . ? C1 H1 0.9500 . ? C2 C3 1.372(11) . ? C2 H2 0.9500 . ? C3 C4 1.406(10) . ? C3 H3 0.9500 . ? C4 C5 1.412(7) . ? C4 C9 1.414(10) . ? C5 C6 1.434(9) . ? C6 C7 1.413(6) . ? C7 C10 1.407(10) . ? C7 C8 1.422(10) . ? C8 C9 1.349(12) . ? C8 H8 0.9500 . ? C9 H9 0.9500 . ? C10 C11 1.379(9) . ? C10 H10 0.9500 . ? C11 C12 1.388(9) . ? C11 H11 0.9500 . ? C12 C13 1.467(8) . ? C13 H13 0.9500 . ? C14 C15 1.388(9) . ? C14 C19 1.394(9) . ? C15 C16 1.383(8) . ? C15 H15 0.9500 . ? C16 C17 1.385(9) . ? C16 H16 0.9500 . ? C17 C18 1.380(9) . ? C18 C19 1.379(9) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C21 C22 1.392(11) . ? C21 H21 0.9500 . ? C22 C23 1.358(11) . ? C22 H22 0.9500 . ? C23 C24 1.422(10) . ? C23 H23 0.9500 . ? C24 C25 1.411(7) . ? C24 C29 1.432(10) . ? C25 C26 1.444(9) . ? C26 C27 1.416(7) . ? C27 C30 1.412(10) . ? C27 C28 1.427(10) . ? C28 C29 1.353(13) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? C30 C31 1.377(10) . ? C30 H30 0.9500 . ? C31 C32 1.389(9) . ? C31 H31 0.9500 . ? C32 C33 1.468(8) . ? C33 H33 0.9500 . ? C34 C35 1.386(9) . ? C34 C39 1.393(10) . ? C35 C36 1.390(9) . ? C35 H35 0.9500 . ? C36 C37 1.378(9) . ? C36 H36 0.9500 . ? C37 C38 1.380(9) . ? C38 C39 1.388(9) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C41 C42 1.382(12) . ? C41 H41 0.9500 . ? C42 C43 1.363(11) . ? C42 H42 0.9500 . ? C43 C44 1.411(10) . ? C43 H43 0.9500 . ? C44 C45 1.402(7) . ? C44 C49 1.413(10) . ? C45 C46 1.449(9) . ? C46 C47 1.409(7) . ? C47 C50 1.421(10) . ? C47 C48 1.434(10) . ? C48 C49 1.350(13) . ? C48 H48 0.9500 . ? C49 H49 0.9500 . ? C50 C51 1.375(10) . ? C50 H50 0.9500 . ? C51 C52 1.384(9) . ? C51 H51 0.9500 . ? C52 C53 1.470(8) . ? C53 H53 0.9500 . ? C54 C55 1.387(9) . ? C54 C59 1.401(9) . ? C55 C56 1.385(9) . ? C55 H55 0.9500 . ? C56 C57 1.394(9) . ? C56 H56 0.9500 . ? C57 C58 1.392(9) . ? C58 C59 1.378(9) . ? C58 H58 0.9500 . ? C59 H59 0.9500 . ? C61 C62 1.394(12) . ? C61 H61 0.9500 . ? C62 C63 1.358(11) . ? C62 H62 0.9500 . ? C63 C64 1.407(10) . ? C63 H63 0.9500 . ? C64 C65 1.407(7) . ? C64 C69 1.408(10) . ? C65 C66 1.438(9) . ? C66 C67 1.415(7) . ? C67 C70 1.406(10) . ? C67 C68 1.422(10) . ? C68 C69 1.350(13) . ? C68 H68 0.9500 . ? C69 H69 0.9500 . ? C70 C71 1.359(10) . ? C70 H70 0.9500 . ? C71 C72 1.381(9) . ? C71 H71 0.9500 . ? C72 C73 1.462(8) . ? C73 H73 0.9500 . ? C74 C75 1.393(9) . ? C74 C79 1.399(9) . ? C75 C76 1.378(9) . ? C75 H75 0.9500 . ? C76 C77 1.387(9) . ? C76 H76 0.9500 . ? C77 C78 1.389(9) . ? C78 C79 1.378(9) . ? C78 H78 0.9500 . ? C79 H79 0.9500 . ? C81 C82 1.388(12) . ? C81 H81 0.9500 . ? C82 C83 1.357(11) . ? C82 H82 0.9500 . ? C83 C84 1.414(10) . ? C83 H83 0.9500 . ? C84 C85 1.413(7) . ? C84 C89 1.415(10) . ? C85 C86 1.433(9) . ? C86 C87 1.412(7) . ? C87 C90 1.419(10) . ? C87 C88 1.422(10) . ? C88 C89 1.355(13) . ? C88 H88 0.9500 . ? C89 H89 0.9500 . ? C90 C91 1.356(10) . ? C90 H90 0.9500 . ? C91 C92 1.387(9) . ? C91 H91 0.9500 . ? C92 C93 1.473(8) . ? C93 H93 0.9500 . ? C94 C95 1.390(9) . ? C94 C99 1.398(9) . ? C95 C96 1.380(9) . ? C95 H95 0.9500 . ? C96 C97 1.379(9) . ? C96 H96 0.9500 . ? C97 C98 1.392(9) . ? C98 C99 1.380(9) . ? C98 H98 0.9500 . ? C99 H99 0.9500 . ? C101 C115 1.40(2) . ? C101 C102 1.48(2) . ? C102 C116 1.37(2) . ? C102 C103 1.44(2) . ? C103 C104 1.41(2) . ? C103 H103 0.9500 . ? C104 C105 1.48(2) . ? C105 C117 1.38(2) . ? C105 C106 1.44(2) . ? C106 C107 1.38(2) . ? C106 H106 0.9500 . ? C107 C108 1.50(2) . ? C108 C118 1.32(2) . ? C108 C109 1.44(2) . ? C109 C110 1.40(2) . ? C109 H109 0.9500 . ? C110 C111 1.46(2) . ? C111 C119 1.43(2) . ? C111 C112 1.44(2) . ? C112 C113 1.34(2) . ? C112 H112 0.9500 . ? C113 C114 1.50(2) . ? C114 C120 1.35(2) . ? C114 C115 1.37(2) . ? C115 H115 0.9500 . ? C116 C120 1.42(2) . ? C116 C117 1.45(2) . ? C117 C118 1.41(2) . ? C118 C119 1.40(2) . ? C119 C120 1.42(2) . ? S6 C304 1.767(19) . ? S6 C217 1.782(10) . ? S7 C307 1.759(19) . ? S7 C237 1.762(11) . ? S8 C257 1.780(11) . ? S8 C310 1.788(18) . ? S9 C313 1.72(2) . ? S9 C277 1.774(11) . ? S10 C301 1.76(2) . ? S10 C297 1.760(11) . ? N101 C201 1.321(11) . ? N101 C205 1.359(10) . ? N102 C212 1.323(10) . ? N102 C206 1.352(10) . ? N103 C213 1.290(13) . ? N103 C214 1.413(11) . ? N104 C221 1.307(12) . ? N104 C225 1.382(11) . ? N105 C232 1.332(11) . ? N105 C226 1.361(11) . ? N106 C233 1.297(15) . ? N106 C234 1.431(12) . ? N107 C241 1.326(12) . ? N107 C245 1.360(11) . ? N108 C252 1.326(11) . ? N108 C246 1.353(10) . ? N109 C253 1.264(13) . ? N109 C254 1.393(11) . ? N110 C261 1.321(12) . ? N110 C265 1.359(11) . ? N111 C272 1.340(11) . ? N111 C266 1.344(10) . ? N112 C273 1.286(13) . ? N112 C274 1.405(11) . ? N113 C281 1.324(12) . ? N113 C285 1.352(11) . ? N114 C292 1.330(11) . ? N114 C286 1.347(10) . ? N115 C293 1.286(14) . ? N115 C294 1.417(11) . ? C201 C202 1.399(13) . ? C201 H201 0.9500 . ? C202 C203 1.382(13) . ? C202 H202 0.9500 . ? C203 C204 1.406(13) . ? C203 H203 0.9500 . ? C204 C205 1.411(11) . ? C204 C209 1.413(12) . ? C205 C206 1.430(11) . ? C206 C207 1.414(10) . ? C207 C210 1.402(12) . ? C207 C208 1.425(12) . ? C208 C209 1.343(14) . ? C208 H208 0.9500 . ? C209 H209 0.9500 . ? C210 C211 1.380(12) . ? C210 H210 0.9500 . ? C211 C212 1.392(12) . ? C211 H211 0.9500 . ? C212 C213 1.463(11) . ? C213 H213 0.9500 . ? C214 C215 1.388(12) . ? C214 C219 1.395(12) . ? C215 C216 1.388(11) . ? C215 H215 0.9500 . ? C216 C217 1.387(12) . ? C216 H216 0.9500 . ? C217 C218 1.381(12) . ? C218 C219 1.375(11) . ? C218 H218 0.9500 . ? C219 H219 0.9500 . ? C221 C222 1.398(14) . ? C221 H221 0.9500 . ? C222 C223 1.351(14) . ? C222 H222 0.9500 . ? C223 C224 1.425(13) . ? C223 H223 0.9500 . ? C224 C225 1.419(11) . ? C224 C229 1.445(13) . ? C225 C226 1.449(12) . ? C226 C227 1.430(11) . ? C227 C230 1.413(13) . ? C227 C228 1.434(13) . ? C228 C229 1.355(15) . ? C228 H228 0.9500 . ? C229 H229 0.9500 . ? C230 C231 1.384(13) . ? C230 H230 0.9500 . ? C231 C232 1.394(13) . ? C231 H231 0.9500 . ? C232 C233 1.467(12) . ? C233 H233 0.9500 . ? C234 C235 1.386(13) . ? C234 C239 1.393(13) . ? C235 C236 1.395(12) . ? C235 H235 0.9500 . ? C236 C237 1.377(12) . ? C236 H236 0.9500 . ? C237 C238 1.379(13) . ? C238 C239 1.388(12) . ? C238 H238 0.9500 . ? C239 H239 0.9500 . ? C241 C242 1.380(14) . ? C241 H241 0.9500 . ? C242 C243 1.359(14) . ? C242 H242 0.9500 . ? C243 C244 1.407(13) . ? C243 H243 0.9500 . ? C244 C245 1.403(11) . ? C244 C249 1.412(13) . ? C245 C246 1.449(12) . ? C246 C247 1.415(11) . ? C247 C250 1.419(13) . ? C247 C248 1.435(13) . ? C248 C249 1.351(15) . ? C248 H248 0.9500 . ? C249 H249 0.9500 . ? C250 C251 1.380(13) . ? C250 H250 0.9500 . ? C251 C252 1.387(12) . ? C251 H251 0.9500 . ? C252 C253 1.467(12) . ? C253 H253 0.9500 . ? C254 C255 1.388(12) . ? C254 C259 1.403(12) . ? C255 C256 1.380(12) . ? C255 H255 0.9500 . ? C256 C257 1.397(12) . ? C256 H256 0.9500 . ? C257 C258 1.391(12) . ? C258 C259 1.383(12) . ? C258 H258 0.9500 . ? C259 H259 0.9500 . ? C261 C262 1.396(14) . ? C261 H261 0.9500 . ? C262 C263 1.354(14) . ? C262 H262 0.9500 . ? C263 C264 1.403(13) . ? C263 H263 0.9500 . ? C264 C269 1.406(13) . ? C264 C265 1.407(11) . ? C265 C266 1.435(12) . ? C266 C267 1.417(11) . ? C267 C270 1.398(13) . ? C267 C268 1.420(13) . ? C268 C269 1.350(15) . ? C268 H268 0.9500 . ? C269 H269 0.9500 . ? C270 C271 1.354(13) . ? C270 H270 0.9500 . ? C271 C272 1.375(12) . ? C271 H271 0.9500 . ? C272 C273 1.455(11) . ? C273 H273 0.9500 . ? C274 C275 1.399(12) . ? C274 C279 1.401(12) . ? C275 C276 1.368(12) . ? C275 H275 0.9500 . ? C276 C277 1.389(12) . ? C276 H276 0.9500 . ? C277 C278 1.393(12) . ? C278 C279 1.384(12) . ? C278 H278 0.9500 . ? C279 H279 0.9500 . ? C281 C282 1.395(14) . ? C281 H281 0.9500 . ? C282 C283 1.358(14) . ? C282 H282 0.9500 . ? C283 C284 1.414(13) . ? C283 H283 0.9500 . ? C284 C289 1.416(13) . ? C284 C285 1.417(11) . ? C285 C286 1.433(12) . ? C286 C287 1.418(11) . ? C287 C290 1.420(13) . ? C287 C288 1.431(13) . ? C288 C289 1.353(16) . ? C288 H288 0.9500 . ? C289 H289 0.9500 . ? C290 C291 1.354(13) . ? C290 H290 0.9500 . ? C291 C292 1.389(12) . ? C291 H291 0.9500 . ? C292 C293 1.466(12) . ? C293 H293 0.9500 . ? C294 C295 1.390(12) . ? C294 C299 1.398(12) . ? C295 C296 1.376(12) . ? C295 H295 0.9500 . ? C296 C297 1.375(12) . ? C296 H296 0.9500 . ? C297 C298 1.396(12) . ? C298 C299 1.380(12) . ? C298 H298 0.9500 . ? C299 H299 0.9500 . ? C301 C315 1.40(2) . ? C301 C302 1.50(2) . ? C302 C316 1.36(2) . ? C302 C303 1.43(2) . ? C303 C304 1.43(2) . ? C303 H303 0.9500 . ? C304 C305 1.46(2) . ? C305 C317 1.37(2) . ? C305 C306 1.46(2) . ? C306 C307 1.382(19) . ? C306 H306 0.9500 . ? C307 C308 1.51(2) . ? C308 C318 1.323(19) . ? C308 C309 1.45(2) . ? C309 C310 1.397(19) . ? C309 H309 0.9500 . ? C310 C311 1.45(2) . ? C311 C312 1.43(2) . ? C311 C319 1.43(2) . ? C312 C313 1.35(2) . ? C312 H312 0.9500 . ? C313 C314 1.51(2) . ? C314 C320 1.36(2) . ? C314 C315 1.38(2) . ? C315 H315 0.9500 . ? C316 C320 1.43(2) . ? C316 C317 1.47(2) . ? C317 C318 1.39(2) . ? C318 C319 1.41(2) . ? C319 C320 1.42(2) . ? B1 B7 1.72(3) . ? B1 B3 1.73(3) . ? B1 B4 1.78(3) . ? B1 B6 1.80(3) . ? B1 B5 1.86(3) . ? B1 H1A 1.1200 . ? B2 B12 1.65(3) . ? B2 B11 1.65(3) . ? B2 B9 1.71(3) . ? B2 B8 1.75(3) . ? B2 B10 1.76(3) . ? B2 H2A 1.1200 . ? B3 B8 1.71(3) . ? B3 B4 1.75(3) . ? B3 B9 1.76(3) . ? B3 B7 1.78(3) . ? B3 H3A 1.1200 . ? B4 B10 1.65(3) . ? B4 B9 1.74(3) . ? B4 B5 1.75(3) . ? B4 H4 1.1200 . ? B5 B10 1.68(3) . ? B5 B11 1.79(3) . ? B5 B6 1.79(3) . ? B5 H5 1.1200 . ? B6 B12 1.68(3) . ? B6 B11 1.70(3) . ? B6 B7 1.82(3) . ? B6 H6 1.1200 . ? B7 B8 1.76(3) . ? B7 B12 1.77(3) . ? B7 H7 1.1200 . ? B8 B12 1.73(3) . ? B8 B9 1.81(3) . ? B8 H8A 1.1200 . ? B9 B10 1.73(3) . ? B9 H9A 1.1200 . ? B10 B11 1.77(3) . ? B10 H10A 1.1200 . ? B11 B12 1.60(3) . ? B11 H11A 1.1200 . ? B12 H12 1.1200 . ? B13 B19 1.72(3) . ? B13 B15 1.73(3) . ? B13 B16 1.78(3) . ? B13 B18 1.80(3) . ? B13 B17 1.87(3) . ? B13 H13A 1.1200 . ? B14 B24 1.64(3) . ? B14 B23 1.65(3) . ? B14 B21 1.71(3) . ? B14 B20 1.76(3) . ? B14 B22 1.77(3) . ? B14 H14 1.1200 . ? B15 B20 1.70(3) . ? B15 B16 1.75(3) . ? B15 B21 1.76(3) . ? B15 B19 1.77(3) . ? B15 H15A 1.1200 . ? B16 B22 1.65(3) . ? B16 B21 1.74(3) . ? B16 B17 1.75(3) . ? B16 H16A 1.1200 . ? B17 B22 1.67(3) . ? B17 B23 1.79(3) . ? B17 B18 1.79(3) . ? B17 H17 1.1200 . ? B18 B24 1.68(3) . ? B18 B23 1.70(3) . ? B18 B19 1.82(3) . ? B18 H18A 1.1200 . ? B19 B20 1.76(3) . ? B19 B24 1.77(3) . ? B19 H19A 1.1200 . ? B20 B24 1.73(3) . ? B20 B21 1.81(3) . ? B20 H20 1.1200 . ? B21 B22 1.74(3) . ? B21 H21A 1.1200 . ? B22 B23 1.77(3) . ? B22 H22A 1.1200 . ? B23 B24 1.59(3) . ? B23 H23A 1.1200 . ? B24 H24 1.1200 . ? S1A O2A 1.435(12) . ? S1A O1A 1.436(12) . ? S1A N1A 1.628(12) . ? S1A C1A 1.836(10) . ? S2A O3A 1.415(12) . ? S2A O4A 1.440(12) . ? S2A N1A 1.631(12) . ? S2A C2A 1.841(10) . ? F1A C1A 1.331(19) . ? F2A C1A 1.327(18) . ? F3A C1A 1.343(19) . ? F4A C2A 1.312(19) . ? F5A C2A 1.315(18) . ? F6A C2A 1.336(19) . ? S1G O1G 1.421(13) . ? S1G O2G 1.434(13) . ? S1G N1G 1.637(13) . ? S1G C1G 1.831(10) . ? S2G O3G 1.419(13) . ? S2G O4G 1.434(13) . ? S2G N1G 1.638(13) . ? S2G C2G 1.837(10) . ? F4G C2G 1.33(2) . ? F3G C1G 1.32(2) . ? F2G C1G 1.32(2) . ? C1G F1G 1.32(2) . ? F5G C2G 1.33(2) . ? C2G F6G 1.31(2) . ? S1B O2B 1.419(12) . ? S1B O1B 1.447(12) . ? S1B N1B 1.598(12) . ? S1B C1B 1.830(10) . ? S2B O3B 1.403(12) . ? S2B O4B 1.424(12) . ? S2B N1B 1.630(13) . ? S2B C2B 1.840(10) . ? F2B C1B 1.322(19) . ? F4B C2B 1.254(18) . ? F5B C2B 1.297(19) . ? F1B C1B 1.316(18) . ? F6B C2B 1.292(19) . ? F3B C1B 1.325(19) . ? S1C O1C 1.414(11) . ? S1C O2C 1.455(11) . ? S1C N1C 1.555(11) . ? S1C C1C 1.823(10) . ? F1C C1C 1.252(16) . ? F2C C1C 1.303(17) . ? F3C C1C 1.331(17) . ? N1C S2H 1.569(12) . ? N1C S2C 1.625(12) . ? S2C O3C 1.420(13) . ? S2C O4C 1.440(13) . ? S2C C2C 1.835(10) . ? F4C C2C 1.321(19) . ? F5C C2C 1.330(19) . ? F6C C2C 1.297(19) . ? S2H O4H 1.432(13) . ? S2H O3H 1.433(13) . ? S2H C2H 1.836(10) . ? F6H C2H 1.32(2) . ? F5H C2H 1.31(2) . ? F4H C2H 1.32(2) . ? S1D O2D 1.431(13) . ? S1D O1D 1.441(13) . ? S1D N1D 1.639(13) . ? S1D C1D 1.838(10) . ? S2D O4D 1.433(13) . ? S2D O3D 1.448(13) . ? S2D N1D 1.614(13) . ? S2D C2D 1.827(10) . ? F2D C1D 1.313(19) . ? F5D C2D 1.287(19) . ? F6D C2D 1.306(19) . ? F4D C2D 1.33(2) . ? F3D C1D 1.35(2) . ? F1D C1D 1.33(2) . ? S1E O1E 1.429(13) . ? S1E O2E 1.440(13) . ? S1E N1E 1.649(12) . ? S1E C1E 1.837(10) . ? S2E O3E 1.427(13) . ? S2E O4E 1.435(13) . ? S2E N1E 1.639(12) . ? S2E C2E 1.836(11) . ? F2E C1E 1.353(19) . ? F6E C2E 1.315(19) . ? F1E C1E 1.310(19) . ? F4E C2E 1.301(19) . ? F3E C1E 1.358(19) . ? F5E C2E 1.316(19) . ? S2F O3F 1.422(13) . ? S2F O4F 1.438(13) . ? S2F N1F 1.651(13) . ? S2F C2F 1.830(10) . ? S1F O2F 1.420(13) . ? S1F O1F 1.448(13) . ? S1F N1F 1.660(13) . ? S1F C1F 1.828(10) . ? F1F C1F 1.33(2) . ? C1F F2F 1.33(2) . ? C1F F3F 1.34(2) . ? F4F C2F 1.31(2) . ? F5F C2F 1.33(2) . ? F6F C2F 1.32(2) . ? C2S C1S 1.474(18) . ? C2S H2S1 0.9800 . ? C2S H2S2 0.9800 . ? C2S H2S3 0.9800 . ? N1S C1S 1.154(17) . ? C5S N3S 1.147(17) . ? C5S C6S 1.439(17) . ? C6S H6S1 0.9800 . ? C6S H6S2 0.9800 . ? C6S H6S3 0.9800 . ? C3S N2S 1.208(17) . ? C3S C4S 1.395(17) . ? N4S C7S 1.139(17) . ? C7S C8S 1.462(17) . ? C8S H8S1 0.9800 . ? C8S H8S2 0.9800 . ? C8S H8S3 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Zn1 N111 170.9(5) . . ? N2 Zn1 N1 76.3(4) . . ? N111 Zn1 N1 100.4(5) . . ? N2 Zn1 N110 97.3(5) . . ? N111 Zn1 N110 74.2(5) . . ? N1 Zn1 N110 91.8(6) . . ? N2 Zn1 N112 115.3(5) . . ? N111 Zn1 N112 73.5(5) . . ? N1 Zn1 N112 99.7(5) . . ? N110 Zn1 N112 147.1(5) . . ? N2 Zn1 N3 72.9(4) . . ? N111 Zn1 N3 111.2(5) . . ? N1 Zn1 N3 148.2(5) . . ? N110 Zn1 N3 99.9(6) . . ? N112 Zn1 N3 86.4(5) . . ? N5 Zn2 N108 167.0(6) . . ? N5 Zn2 N107 103.1(5) . . ? N108 Zn2 N107 76.9(5) . . ? N5 Zn2 N109 106.6(5) . . ? N108 Zn2 N109 74.6(5) . . ? N107 Zn2 N109 150.3(5) . . ? N5 Zn2 N6 76.0(4) . . ? N108 Zn2 N6 116.9(6) . . ? N107 Zn2 N6 100.9(6) . . ? N109 Zn2 N6 84.6(6) . . ? N5 Zn2 N4 75.3(4) . . ? N108 Zn2 N4 91.6(6) . . ? N107 Zn2 N4 90.0(6) . . ? N109 Zn2 N4 99.2(5) . . ? N6 Zn2 N4 151.0(4) . . ? N8 Zn3 N7 79.4(5) . . ? N8 Zn3 N105 165.5(7) . . ? N7 Zn3 N105 111.7(8) . . ? N8 Zn3 N9 74.3(5) . . ? N7 Zn3 N9 151.1(5) . . ? N105 Zn3 N9 96.3(8) . . ? N8 Zn3 N104 97.1(6) . . ? N7 Zn3 N104 94.6(7) . . ? N105 Zn3 N104 73.4(5) . . ? N9 Zn3 N104 100.2(6) . . ? N8 Zn3 N106 117.4(6) . . ? N7 Zn3 N106 98.7(8) . . ? N105 Zn3 N106 71.3(6) . . ? N9 Zn3 N106 83.2(7) . . ? N104 Zn3 N106 144.7(6) . . ? N11 Zn4 N102 164.9(5) . . ? N11 Zn4 N12 76.6(4) . . ? N102 Zn4 N12 117.0(5) . . ? N11 Zn4 N101 106.7(5) . . ? N102 Zn4 N101 77.3(5) . . ? N12 Zn4 N101 105.1(5) . . ? N11 Zn4 N10 74.0(4) . . ? N102 Zn4 N10 92.2(5) . . ? N12 Zn4 N10 150.5(4) . . ? N101 Zn4 N10 83.8(5) . . ? N11 Zn4 N103 105.0(5) . . ? N102 Zn4 N103 72.3(4) . . ? N12 Zn4 N103 81.7(5) . . ? N101 Zn4 N103 148.4(5) . . ? N10 Zn4 N103 105.6(5) . . ? N14 Zn5 N114 164.8(6) . . ? N14 Zn5 N115 116.0(6) . . ? N114 Zn5 N115 74.5(5) . . ? N14 Zn5 N15 75.3(5) . . ? N114 Zn5 N15 117.9(6) . . ? N115 Zn5 N15 85.3(6) . . ? N14 Zn5 N113 94.7(6) . . ? N114 Zn5 N113 75.9(5) . . ? N115 Zn5 N113 149.3(6) . . ? N15 Zn5 N113 101.8(6) . . ? N14 Zn5 N13 75.8(5) . . ? N114 Zn5 N13 91.9(6) . . ? N115 Zn5 N13 99.8(6) . . ? N15 Zn5 N13 149.9(5) . . ? N113 Zn5 N13 88.9(6) . . ? C17 S1 C101 104.8(9) . . ? C104 S2 C37 106.4(8) . . ? C107 S3 C57 105.3(9) . . ? C110 S4 C77 106.7(9) . . ? C113 S5 C97 108.2(9) . . ? C1 N1 C5 118.3(8) . . ? C1 N1 Zn1 130.9(8) . . ? C5 N1 Zn1 110.5(7) . . ? C12 N2 C6 119.0(7) . . ? C12 N2 Zn1 122.6(7) . . ? C6 N2 Zn1 118.1(6) . . ? C13 N3 C14 123.0(11) . . ? C13 N3 Zn1 113.4(8) . . ? C14 N3 Zn1 122.4(9) . . ? C21 N4 C25 116.8(9) . . ? C21 N4 Zn2 133.3(9) . . ? C25 N4 Zn2 109.8(7) . . ? C32 N5 C26 117.9(7) . . ? C32 N5 Zn2 120.8(7) . . ? C26 N5 Zn2 121.3(7) . . ? C33 N6 C34 119.8(12) . . ? C33 N6 Zn2 111.1(8) . . ? C34 N6 Zn2 128.4(10) . . ? C41 N7 C45 117.3(9) . . ? C41 N7 Zn3 131.6(10) . . ? C45 N7 Zn3 109.6(8) . . ? C52 N8 C46 119.6(8) . . ? C52 N8 Zn3 123.6(7) . . ? C46 N8 Zn3 116.1(7) . . ? C53 N9 C54 122.9(11) . . ? C53 N9 Zn3 111.5(9) . . ? C54 N9 Zn3 122.5(9) . . ? C61 N10 C65 117.7(9) . . ? C61 N10 Zn4 131.1(9) . . ? C65 N10 Zn4 110.6(7) . . ? C72 N11 C66 118.3(7) . . ? C72 N11 Zn4 119.5(7) . . ? C66 N11 Zn4 122.0(7) . . ? C73 N12 C74 121.6(10) . . ? C73 N12 Zn4 112.1(8) . . ? C74 N12 Zn4 125.0(8) . . ? C81 N13 C85 117.7(9) . . ? C81 N13 Zn5 132.9(9) . . ? C85 N13 Zn5 109.2(8) . . ? C92 N14 C86 118.6(7) . . ? C92 N14 Zn5 121.5(7) . . ? C86 N14 Zn5 119.3(7) . . ? C93 N15 C94 121.1(12) . . ? C93 N15 Zn5 112.2(8) . . ? C94 N15 Zn5 126.4(10) . . ? N1 C1 C2 122.5(10) . . ? N1 C1 H1 118.7 . . ? C2 C1 H1 118.7 . . ? C3 C2 C1 120.2(10) . . ? C3 C2 H2 119.9 . . ? C1 C2 H2 119.9 . . ? C2 C3 C4 119.0(10) . . ? C2 C3 H3 120.5 . . ? C4 C3 H3 120.5 . . ? C3 C4 C5 116.8(8) . . ? C3 C4 C9 125.0(10) . . ? C5 C4 C9 118.2(9) . . ? N1 C5 C4 123.1(8) . . ? N1 C5 C6 117.5(8) . . ? C4 C5 C6 119.4(7) . . ? N2 C6 C7 122.4(7) . . ? N2 C6 C5 116.8(7) . . ? C7 C6 C5 120.8(7) . . ? C10 C7 C6 116.5(8) . . ? C10 C7 C8 125.7(9) . . ? C6 C7 C8 117.7(9) . . ? C9 C8 C7 121.4(11) . . ? C9 C8 H8 119.3 . . ? C7 C8 H8 119.3 . . ? C8 C9 C4 122.5(11) . . ? C8 C9 H9 118.8 . . ? C4 C9 H9 118.8 . . ? C11 C10 C7 120.8(10) . . ? C11 C10 H10 119.6 . . ? C7 C10 H10 119.6 . . ? C10 C11 C12 117.9(9) . . ? C10 C11 H11 121.0 . . ? C12 C11 H11 121.0 . . ? N2 C12 C11 123.4(8) . . ? N2 C12 C13 112.6(8) . . ? C11 C12 C13 123.9(9) . . ? N3 C13 C12 117.9(10) . . ? N3 C13 H13 121.1 . . ? C12 C13 H13 121.1 . . ? C15 C14 C19 119.5(8) . . ? C15 C14 N3 119.6(11) . . ? C19 C14 N3 120.7(11) . . ? C16 C15 C14 120.4(9) . . ? C16 C15 H15 119.8 . . ? C14 C15 H15 119.8 . . ? C15 C16 C17 119.8(9) . . ? C15 C16 H16 120.1 . . ? C17 C16 H16 120.1 . . ? C18 C17 C16 119.8(8) . . ? C18 C17 S1 123.3(10) . . ? C16 C17 S1 116.8(9) . . ? C19 C18 C17 120.8(9) . . ? C19 C18 H18 119.6 . . ? C17 C18 H18 119.6 . . ? C18 C19 C14 119.6(9) . . ? C18 C19 H19 120.2 . . ? C14 C19 H19 120.2 . . ? N4 C21 C22 124.5(10) . . ? N4 C21 H21 117.8 . . ? C22 C21 H21 117.8 . . ? C23 C22 C21 118.4(11) . . ? C23 C22 H22 120.8 . . ? C21 C22 H22 120.8 . . ? C22 C23 C24 121.0(11) . . ? C22 C23 H23 119.5 . . ? C24 C23 H23 119.5 . . ? C25 C24 C23 114.8(9) . . ? C25 C24 C29 119.9(10) . . ? C23 C24 C29 125.2(10) . . ? N4 C25 C24 124.4(8) . . ? N4 C25 C26 117.4(8) . . ? C24 C25 C26 118.2(8) . . ? N5 C26 C27 123.6(7) . . ? N5 C26 C25 116.0(8) . . ? C27 C26 C25 120.4(7) . . ? C30 C27 C26 116.3(8) . . ? C30 C27 C28 124.3(10) . . ? C26 C27 C28 119.4(9) . . ? C29 C28 C27 120.3(11) . . ? C29 C28 H28 119.8 . . ? C27 C28 H28 119.8 . . ? C28 C29 C24 121.7(11) . . ? C28 C29 H29 119.2 . . ? C24 C29 H29 119.2 . . ? C31 C30 C27 119.6(10) . . ? C31 C30 H30 120.2 . . ? C27 C30 H30 120.2 . . ? C30 C31 C32 119.4(10) . . ? C30 C31 H31 120.3 . . ? C32 C31 H31 120.3 . . ? N5 C32 C31 123.2(8) . . ? N5 C32 C33 111.8(9) . . ? C31 C32 C33 124.9(9) . . ? N6 C33 C32 120.1(11) . . ? N6 C33 H33 119.9 . . ? C32 C33 H33 119.9 . . ? C35 C34 C39 118.9(8) . . ? C35 C34 N6 118.1(11) . . ? C39 C34 N6 122.7(11) . . ? C34 C35 C36 120.5(9) . . ? C34 C35 H35 119.7 . . ? C36 C35 H35 119.7 . . ? C37 C36 C35 120.3(9) . . ? C37 C36 H36 119.8 . . ? C35 C36 H36 119.8 . . ? C36 C37 C38 119.4(8) . . ? C36 C37 S2 118.6(10) . . ? C38 C37 S2 122.0(10) . . ? C37 C38 C39 120.8(9) . . ? C37 C38 H38 119.6 . . ? C39 C38 H38 119.6 . . ? C38 C39 C34 120.0(9) . . ? C38 C39 H39 120.0 . . ? C34 C39 H39 120.0 . . ? N7 C41 C42 122.9(11) . . ? N7 C41 H41 118.6 . . ? C42 C41 H41 118.6 . . ? C43 C42 C41 120.0(11) . . ? C43 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? C42 C43 C44 119.7(11) . . ? C42 C43 H43 120.1 . . ? C44 C43 H43 120.1 . . ? C45 C44 C43 115.8(9) . . ? C45 C44 C49 118.4(10) . . ? C43 C44 C49 125.8(11) . . ? N7 C45 C44 124.2(8) . . ? N7 C45 C46 116.4(8) . . ? C44 C45 C46 119.3(8) . . ? N8 C46 C47 123.6(7) . . ? N8 C46 C45 115.0(8) . . ? C47 C46 C45 121.4(8) . . ? C46 C47 C50 114.5(8) . . ? C46 C47 C48 116.3(9) . . ? C50 C47 C48 129.2(10) . . ? C49 C48 C47 122.4(12) . . ? C49 C48 H48 118.8 . . ? C47 C48 H48 118.8 . . ? C48 C49 C44 122.2(12) . . ? C48 C49 H49 118.9 . . ? C44 C49 H49 118.9 . . ? C51 C50 C47 121.3(10) . . ? C51 C50 H50 119.3 . . ? C47 C50 H50 119.3 . . ? C50 C51 C52 118.8(10) . . ? C50 C51 H51 120.6 . . ? C52 C51 H51 120.6 . . ? N8 C52 C51 122.1(8) . . ? N8 C52 C53 110.2(9) . . ? C51 C52 C53 127.7(9) . . ? N9 C53 C52 119.5(11) . . ? N9 C53 H53 120.2 . . ? C52 C53 H53 120.2 . . ? C55 C54 N9 122.2(10) . . ? C55 C54 C59 119.2(8) . . ? N9 C54 C59 118.5(11) . . ? C56 C55 C54 120.9(9) . . ? C56 C55 H55 119.5 . . ? C54 C55 H55 119.5 . . ? C55 C56 C57 119.6(9) . . ? C55 C56 H56 120.2 . . ? C57 C56 H56 120.2 . . ? C58 C57 C56 119.6(8) . . ? C58 C57 S3 118.9(9) . . ? C56 C57 S3 121.5(9) . . ? C59 C58 C57 120.6(9) . . ? C59 C58 H58 119.7 . . ? C57 C58 H58 119.7 . . ? C58 C59 C54 120.0(9) . . ? C58 C59 H59 120.0 . . ? C54 C59 H59 120.0 . . ? N10 C61 C62 122.4(10) . . ? N10 C61 H61 118.8 . . ? C62 C61 H61 118.8 . . ? C63 C62 C61 120.1(11) . . ? C63 C62 H62 119.9 . . ? C61 C62 H62 119.9 . . ? C62 C63 C64 119.9(11) . . ? C62 C63 H63 120.1 . . ? C64 C63 H63 120.1 . . ? C63 C64 C65 115.8(9) . . ? C63 C64 C69 125.4(11) . . ? C65 C64 C69 118.8(10) . . ? N10 C65 C64 124.0(8) . . ? N10 C65 C66 116.6(8) . . ? C64 C65 C66 119.4(8) . . ? N11 C66 C67 122.7(7) . . ? N11 C66 C65 116.5(8) . . ? C67 C66 C65 120.8(7) . . ? C70 C67 C66 116.0(8) . . ? C70 C67 C68 127.1(10) . . ? C66 C67 C68 116.9(9) . . ? C69 C68 C67 122.5(12) . . ? C69 C68 H68 118.7 . . ? C67 C68 H68 118.7 . . ? C68 C69 C64 121.6(12) . . ? C68 C69 H69 119.2 . . ? C64 C69 H69 119.2 . . ? C71 C70 C67 121.1(10) . . ? C71 C70 H70 119.5 . . ? C67 C70 H70 119.5 . . ? C70 C71 C72 118.5(10) . . ? C70 C71 H71 120.7 . . ? C72 C71 H71 120.7 . . ? N11 C72 C71 123.4(8) . . ? N11 C72 C73 111.7(9) . . ? C71 C72 C73 124.9(9) . . ? N12 C73 C72 119.9(11) . . ? N12 C73 H73 120.0 . . ? C72 C73 H73 120.0 . . ? C75 C74 C79 119.8(8) . . ? C75 C74 N12 121.8(10) . . ? C79 C74 N12 118.3(10) . . ? C76 C75 C74 120.1(9) . . ? C76 C75 H75 119.9 . . ? C74 C75 H75 119.9 . . ? C75 C76 C77 120.1(9) . . ? C75 C76 H76 119.9 . . ? C77 C76 H76 119.9 . . ? C76 C77 C78 119.8(8) . . ? C76 C77 S4 121.7(10) . . ? C78 C77 S4 118.4(10) . . ? C79 C78 C77 120.6(9) . . ? C79 C78 H78 119.7 . . ? C77 C78 H78 119.7 . . ? C78 C79 C74 119.6(9) . . ? C78 C79 H79 120.2 . . ? C74 C79 H79 120.2 . . ? N13 C81 C82 122.8(11) . . ? N13 C81 H81 118.6 . . ? C82 C81 H81 118.6 . . ? C83 C82 C81 120.1(11) . . ? C83 C82 H82 120.0 . . ? C81 C82 H82 120.0 . . ? C82 C83 C84 119.7(11) . . ? C82 C83 H83 120.1 . . ? C84 C83 H83 120.1 . . ? C85 C84 C83 115.8(9) . . ? C85 C84 C89 119.2(10) . . ? C83 C84 C89 125.0(11) . . ? N13 C85 C84 123.9(8) . . ? N13 C85 C86 117.4(8) . . ? C84 C85 C86 118.6(8) . . ? N14 C86 C87 123.1(7) . . ? N14 C86 C85 116.3(8) . . ? C87 C86 C85 120.5(8) . . ? C86 C87 C90 115.6(8) . . ? C86 C87 C88 119.1(9) . . ? C90 C87 C88 125.2(10) . . ? C89 C88 C87 120.1(12) . . ? C89 C88 H88 119.9 . . ? C87 C88 H88 119.9 . . ? C88 C89 C84 122.4(12) . . ? C88 C89 H89 118.8 . . ? C84 C89 H89 118.8 . . ? C91 C90 C87 120.7(10) . . ? C91 C90 H90 119.6 . . ? C87 C90 H90 119.6 . . ? C90 C91 C92 119.1(10) . . ? C90 C91 H91 120.5 . . ? C92 C91 H91 120.5 . . ? N14 C92 C91 122.9(8) . . ? N14 C92 C93 112.2(9) . . ? C91 C92 C93 124.9(9) . . ? N15 C93 C92 118.4(11) . . ? N15 C93 H93 120.8 . . ? C92 C93 H93 120.8 . . ? C95 C94 C99 119.1(8) . . ? C95 C94 N15 119.0(11) . . ? C99 C94 N15 121.7(11) . . ? C96 C95 C94 121.1(9) . . ? C96 C95 H95 119.5 . . ? C94 C95 H95 119.5 . . ? C97 C96 C95 119.6(9) . . ? C97 C96 H96 120.2 . . ? C95 C96 H96 120.2 . . ? C96 C97 C98 120.0(8) . . ? C96 C97 S5 116.2(9) . . ? C98 C97 S5 123.8(10) . . ? C99 C98 C97 120.5(9) . . ? C99 C98 H98 119.8 . . ? C97 C98 H98 119.8 . . ? C98 C99 C94 119.7(9) . . ? C98 C99 H99 120.2 . . ? C94 C99 H99 120.2 . . ? C115 C101 C102 122.3(17) . . ? C115 C101 S1 116.8(14) . . ? C102 C101 S1 118.5(14) . . ? C116 C102 C103 116.0(17) . . ? C116 C102 C101 112.5(17) . . ? C103 C102 C101 131.4(17) . . ? C104 C103 C102 120.9(17) . . ? C104 C103 H103 119.5 . . ? C102 C103 H103 119.5 . . ? C103 C104 C105 120.3(17) . . ? C103 C104 S2 116.2(14) . . ? C105 C104 S2 123.1(15) . . ? C117 C105 C106 114.3(17) . . ? C117 C105 C104 116.7(17) . . ? C106 C105 C104 127.3(18) . . ? C107 C106 C105 121.6(18) . . ? C107 C106 H106 119.2 . . ? C105 C106 H106 119.2 . . ? C106 C107 C108 118.9(17) . . ? C106 C107 S3 119.3(15) . . ? C108 C107 S3 120.4(15) . . ? C118 C108 C109 115.7(18) . . ? C118 C108 C107 117.8(18) . . ? C109 C108 C107 126.0(18) . . ? C110 C109 C108 121.4(18) . . ? C110 C109 H109 119.3 . . ? C108 C109 H109 119.3 . . ? C109 C110 C111 120.9(17) . . ? C109 C110 S4 118.0(15) . . ? C111 C110 S4 120.3(15) . . ? C119 C111 C112 115.8(17) . . ? C119 C111 C110 113.6(17) . . ? C112 C111 C110 130.0(19) . . ? C113 C112 C111 122.5(18) . . ? C113 C112 H112 118.8 . . ? C111 C112 H112 118.8 . . ? C112 C113 C114 121.0(17) . . ? C112 C113 S5 117.9(15) . . ? C114 C113 S5 120.7(14) . . ? C120 C114 C115 116.2(18) . . ? C120 C114 C113 114.4(17) . . ? C115 C114 C113 128.0(18) . . ? C114 C115 C101 120.9(17) . . ? C114 C115 H115 119.6 . . ? C101 C115 H115 119.6 . . ? C102 C116 C120 121.1(18) . . ? C102 C116 C117 123.2(18) . . ? C120 C116 C117 108.0(16) . . ? C105 C117 C118 125.8(18) . . ? C105 C117 C116 120.5(17) . . ? C118 C117 C116 107.7(16) . . ? C108 C118 C119 124.8(19) . . ? C108 C118 C117 119.3(18) . . ? C119 C118 C117 107.5(17) . . ? C118 C119 C120 110.1(16) . . ? C118 C119 C111 121.1(18) . . ? C120 C119 C111 118.2(18) . . ? C114 C120 C116 124.8(18) . . ? C114 C120 C119 125.6(18) . . ? C116 C120 C119 106.4(16) . . ? C304 S6 C217 106.2(9) . . ? C307 S7 C237 104.7(9) . . ? C257 S8 C310 105.0(9) . . ? C313 S9 C277 106.2(10) . . ? C301 S10 C297 108.5(10) . . ? C201 N101 C205 118.5(11) . . ? C201 N101 Zn4 130.6(11) . . ? C205 N101 Zn4 110.0(8) . . ? C212 N102 C206 118.6(10) . . ? C212 N102 Zn4 124.5(9) . . ? C206 N102 Zn4 116.6(8) . . ? C213 N103 C214 119.6(13) . . ? C213 N103 Zn4 111.0(9) . . ? C214 N103 Zn4 127.0(10) . . ? C221 N104 C225 113.7(13) . . ? C221 N104 Zn3 129.2(12) . . ? C225 N104 Zn3 113.9(10) . . ? C232 N105 C226 117.4(12) . . ? C232 N105 Zn3 122.7(10) . . ? C226 N105 Zn3 119.8(10) . . ? C233 N106 C234 121.0(16) . . ? C233 N106 Zn3 113.4(11) . . ? C234 N106 Zn3 124.4(13) . . ? C241 N107 C245 117.1(12) . . ? C241 N107 Zn2 130.4(11) . . ? C245 N107 Zn2 112.5(9) . . ? C252 N108 C246 119.7(11) . . ? C252 N108 Zn2 121.4(9) . . ? C246 N108 Zn2 118.4(9) . . ? C253 N109 C254 121.3(13) . . ? C253 N109 Zn2 112.8(10) . . ? C254 N109 Zn2 124.5(12) . . ? C261 N110 C265 117.7(13) . . ? C261 N110 Zn1 129.1(11) . . ? C265 N110 Zn1 113.1(9) . . ? C272 N111 C266 119.1(11) . . ? C272 N111 Zn1 121.2(9) . . ? C266 N111 Zn1 119.6(9) . . ? C273 N112 C274 122.7(13) . . ? C273 N112 Zn1 112.2(10) . . ? C274 N112 Zn1 123.6(11) . . ? C281 N113 C285 117.4(13) . . ? C281 N113 Zn5 132.3(12) . . ? C285 N113 Zn5 110.4(10) . . ? C292 N114 C286 119.0(12) . . ? C292 N114 Zn5 121.7(10) . . ? C286 N114 Zn5 119.2(10) . . ? C293 N115 C294 122.9(14) . . ? C293 N115 Zn5 113.0(10) . . ? C294 N115 Zn5 122.3(12) . . ? N101 C201 C202 121.7(13) . . ? N101 C201 H201 119.1 . . ? C202 C201 H201 119.1 . . ? C203 C202 C201 121.0(14) . . ? C203 C202 H202 119.5 . . ? C201 C202 H202 119.5 . . ? C202 C203 C204 118.2(13) . . ? C202 C203 H203 120.9 . . ? C204 C203 H203 120.9 . . ? C203 C204 C205 117.1(12) . . ? C203 C204 C209 124.6(13) . . ? C205 C204 C209 118.2(12) . . ? N101 C205 C204 123.5(11) . . ? N101 C205 C206 117.0(11) . . ? C204 C205 C206 119.5(11) . . ? N102 C206 C207 122.7(10) . . ? N102 C206 C205 117.1(11) . . ? C207 C206 C205 120.2(10) . . ? C210 C207 C206 116.3(11) . . ? C210 C207 C208 125.0(12) . . ? C206 C207 C208 118.5(11) . . ? C209 C208 C207 120.4(14) . . ? C209 C208 H208 119.8 . . ? C207 C208 H208 119.8 . . ? C208 C209 C204 123.0(14) . . ? C208 C209 H209 118.5 . . ? C204 C209 H209 118.5 . . ? C211 C210 C207 120.7(13) . . ? C211 C210 H210 119.7 . . ? C207 C210 H210 119.7 . . ? C210 C211 C212 117.8(13) . . ? C210 C211 H211 121.1 . . ? C212 C211 H211 121.1 . . ? N102 C212 C211 123.6(11) . . ? N102 C212 C213 112.8(11) . . ? C211 C212 C213 123.6(12) . . ? N103 C213 C212 118.7(13) . . ? N103 C213 H213 120.6 . . ? C212 C213 H213 120.6 . . ? C215 C214 C219 118.2(11) . . ? C215 C214 N103 120.3(13) . . ? C219 C214 N103 121.4(12) . . ? C214 C215 C216 120.8(12) . . ? C214 C215 H215 119.6 . . ? C216 C215 H215 119.6 . . ? C217 C216 C215 120.5(12) . . ? C217 C216 H216 119.8 . . ? C215 C216 H216 119.8 . . ? C218 C217 C216 118.6(11) . . ? C218 C217 S6 123.8(11) . . ? C216 C217 S6 117.6(10) . . ? C219 C218 C217 121.2(12) . . ? C219 C218 H218 119.4 . . ? C217 C218 H218 119.4 . . ? C218 C219 C214 120.6(12) . . ? C218 C219 H219 119.7 . . ? C214 C219 H219 119.7 . . ? N104 C221 C222 124.7(15) . . ? N104 C221 H221 117.6 . . ? C222 C221 H221 117.6 . . ? C223 C222 C221 117.7(15) . . ? C223 C222 H222 121.1 . . ? C221 C222 H222 121.1 . . ? C222 C223 C224 121.7(15) . . ? C222 C223 H223 119.2 . . ? C224 C223 H223 119.2 . . ? C225 C224 C223 113.3(12) . . ? C225 C224 C229 121.7(13) . . ? C223 C224 C229 124.9(14) . . ? N104 C225 C224 125.6(12) . . ? N104 C225 C226 117.7(12) . . ? C224 C225 C226 116.5(11) . . ? N105 C226 C227 125.1(11) . . ? N105 C226 C225 114.5(12) . . ? C227 C226 C225 120.4(11) . . ? C230 C227 C226 114.1(12) . . ? C230 C227 C228 124.3(14) . . ? C226 C227 C228 120.3(13) . . ? C229 C228 C227 119.0(15) . . ? C229 C228 H228 120.5 . . ? C227 C228 H228 120.5 . . ? C228 C229 C224 120.5(16) . . ? C228 C229 H229 119.7 . . ? C224 C229 H229 119.7 . . ? C231 C230 C227 118.6(15) . . ? C231 C230 H230 120.7 . . ? C227 C230 H230 120.7 . . ? C230 C231 C232 121.3(14) . . ? C230 C231 H231 119.3 . . ? C232 C231 H231 119.3 . . ? N105 C232 C231 121.1(13) . . ? N105 C232 C233 111.2(13) . . ? C231 C232 C233 127.0(15) . . ? N106 C233 C232 121.3(16) . . ? N106 C233 H233 119.4 . . ? C232 C233 H233 119.4 . . ? C235 C234 C239 118.2(12) . . ? C235 C234 N106 120.0(15) . . ? C239 C234 N106 121.0(15) . . ? C234 C235 C236 121.5(14) . . ? C234 C235 H235 119.3 . . ? C236 C235 H235 119.3 . . ? C237 C236 C235 119.8(13) . . ? C237 C236 H236 120.1 . . ? C235 C236 H236 120.1 . . ? C236 C237 C238 119.1(12) . . ? C236 C237 S7 119.6(12) . . ? C238 C237 S7 121.3(13) . . ? C237 C238 C239 121.4(14) . . ? C237 C238 H238 119.3 . . ? C239 C238 H238 119.3 . . ? C238 C239 C234 120.0(14) . . ? C238 C239 H239 120.0 . . ? C234 C239 H239 120.0 . . ? N107 C241 C242 122.1(14) . . ? N107 C241 H241 118.9 . . ? C242 C241 H241 118.9 . . ? C243 C242 C241 120.8(15) . . ? C243 C242 H242 119.6 . . ? C241 C242 H242 119.6 . . ? C242 C243 C244 119.6(14) . . ? C242 C243 H243 120.2 . . ? C244 C243 H243 120.2 . . ? C245 C244 C243 115.5(12) . . ? C245 C244 C249 118.8(13) . . ? C243 C244 C249 125.3(14) . . ? N107 C245 C244 124.3(12) . . ? N107 C245 C246 115.7(12) . . ? C244 C245 C246 119.1(11) . . ? N108 C246 C247 123.3(11) . . ? N108 C246 C245 115.2(11) . . ? C247 C246 C245 121.1(11) . . ? C246 C247 C250 114.0(12) . . ? C246 C247 C248 116.5(13) . . ? C250 C247 C248 128.9(14) . . ? C249 C248 C247 122.0(15) . . ? C249 C248 H248 119.0 . . ? C247 C248 H248 119.0 . . ? C248 C249 C244 122.2(15) . . ? C248 C249 H249 118.9 . . ? C244 C249 H249 118.9 . . ? C251 C250 C247 121.1(15) . . ? C251 C250 H250 119.5 . . ? C247 C250 H250 119.5 . . ? C250 C251 C252 119.0(14) . . ? C250 C251 H251 120.5 . . ? C252 C251 H251 120.5 . . ? N108 C252 C251 121.0(12) . . ? N108 C252 C253 111.1(12) . . ? C251 C252 C253 128.0(13) . . ? N109 C253 C252 119.2(14) . . ? N109 C253 H253 120.4 . . ? C252 C253 H253 120.4 . . ? C255 C254 N109 120.5(12) . . ? C255 C254 C259 119.0(11) . . ? N109 C254 C259 120.2(12) . . ? C256 C255 C254 121.0(12) . . ? C256 C255 H255 119.5 . . ? C254 C255 H255 119.5 . . ? C255 C256 C257 119.8(12) . . ? C255 C256 H256 120.1 . . ? C257 C256 H256 120.1 . . ? C258 C257 C256 119.5(11) . . ? C258 C257 S8 122.8(11) . . ? C256 C257 S8 117.6(10) . . ? C259 C258 C257 120.3(13) . . ? C259 C258 H258 119.9 . . ? C257 C258 H258 119.9 . . ? C258 C259 C254 120.0(13) . . ? C258 C259 H259 120.0 . . ? C254 C259 H259 120.0 . . ? N110 C261 C262 121.5(15) . . ? N110 C261 H261 119.3 . . ? C262 C261 H261 119.3 . . ? C263 C262 C261 120.8(15) . . ? C263 C262 H262 119.6 . . ? C261 C262 H262 119.6 . . ? C262 C263 C264 120.2(15) . . ? C262 C263 H263 119.9 . . ? C264 C263 H263 119.9 . . ? C263 C264 C269 125.3(15) . . ? C263 C264 C265 115.0(13) . . ? C269 C264 C265 118.6(13) . . ? N110 C265 C264 124.5(11) . . ? N110 C265 C266 116.6(12) . . ? C264 C265 C266 118.9(11) . . ? N111 C266 C267 122.0(11) . . ? N111 C266 C265 116.3(11) . . ? C267 C266 C265 121.7(11) . . ? C270 C267 C266 115.6(12) . . ? C270 C267 C268 128.5(14) . . ? C266 C267 C268 115.9(12) . . ? C269 C268 C267 122.9(15) . . ? C269 C268 H268 118.6 . . ? C267 C268 H268 118.6 . . ? C268 C269 C264 121.7(15) . . ? C268 C269 H269 119.2 . . ? C264 C269 H269 119.2 . . ? C271 C270 C267 122.6(15) . . ? C271 C270 H270 118.7 . . ? C267 C270 H270 118.7 . . ? C270 C271 C272 117.8(14) . . ? C270 C271 H271 121.1 . . ? C272 C271 H271 121.1 . . ? N111 C272 C271 123.0(12) . . ? N111 C272 C273 111.5(12) . . ? C271 C272 C273 125.3(13) . . ? N112 C273 C272 121.2(14) . . ? N112 C273 H273 119.4 . . ? C272 C273 H273 119.4 . . ? C275 C274 C279 119.9(12) . . ? C275 C274 N112 120.1(13) . . ? C279 C274 N112 119.8(13) . . ? C276 C275 C274 120.0(13) . . ? C276 C275 H275 120.0 . . ? C274 C275 H275 120.0 . . ? C275 C276 C277 120.1(13) . . ? C275 C276 H276 120.0 . . ? C277 C276 H276 120.0 . . ? C276 C277 C278 120.1(11) . . ? C276 C277 S9 118.5(12) . . ? C278 C277 S9 121.3(12) . . ? C279 C278 C277 120.2(13) . . ? C279 C278 H278 119.9 . . ? C277 C278 H278 119.9 . . ? C278 C279 C274 119.2(13) . . ? C278 C279 H279 120.4 . . ? C274 C279 H279 120.4 . . ? N113 C281 C282 122.5(15) . . ? N113 C281 H281 118.7 . . ? C282 C281 H281 118.7 . . ? C283 C282 C281 120.3(16) . . ? C283 C282 H282 119.9 . . ? C281 C282 H282 119.9 . . ? C282 C283 C284 119.3(15) . . ? C282 C283 H283 120.4 . . ? C284 C283 H283 120.4 . . ? C283 C284 C289 124.9(15) . . ? C283 C284 C285 115.7(13) . . ? C289 C284 C285 119.3(13) . . ? N113 C285 C284 124.2(12) . . ? N113 C285 C286 117.8(12) . . ? C284 C285 C286 117.6(12) . . ? N114 C286 C287 122.3(11) . . ? N114 C286 C285 116.0(12) . . ? C287 C286 C285 121.5(12) . . ? C286 C287 C290 115.9(12) . . ? C286 C287 C288 118.7(13) . . ? C290 C287 C288 125.4(14) . . ? C289 C288 C287 119.2(16) . . ? C289 C288 H288 120.4 . . ? C287 C288 H288 120.4 . . ? C288 C289 C284 123.4(16) . . ? C288 C289 H289 118.3 . . ? C284 C289 H289 118.3 . . ? C291 C290 C287 121.2(15) . . ? C291 C290 H290 119.4 . . ? C287 C290 H290 119.4 . . ? C290 C291 C292 118.2(14) . . ? C290 C291 H291 120.9 . . ? C292 C291 H291 120.9 . . ? N114 C292 C291 123.2(12) . . ? N114 C292 C293 111.5(12) . . ? C291 C292 C293 125.3(14) . . ? N115 C293 C292 119.0(14) . . ? N115 C293 H293 120.5 . . ? C292 C293 H293 120.5 . . ? C295 C294 C299 119.4(12) . . ? C295 C294 N115 119.2(13) . . ? C299 C294 N115 121.4(13) . . ? C296 C295 C294 121.8(13) . . ? C296 C295 H295 119.1 . . ? C294 C295 H295 119.1 . . ? C297 C296 C295 118.4(13) . . ? C297 C296 H296 120.8 . . ? C295 C296 H296 120.8 . . ? C296 C297 C298 121.0(11) . . ? C296 C297 S10 115.6(12) . . ? C298 C297 S10 123.1(12) . . ? C299 C298 C297 120.3(13) . . ? C299 C298 H298 119.8 . . ? C297 C298 H298 119.8 . . ? C298 C299 C294 119.0(13) . . ? C298 C299 H299 120.5 . . ? C294 C299 H299 120.5 . . ? C315 C301 C302 122.6(18) . . ? C315 C301 S10 119.0(15) . . ? C302 C301 S10 117.9(15) . . ? C316 C302 C303 116.7(17) . . ? C316 C302 C301 112.4(18) . . ? C303 C302 C301 130.1(19) . . ? C302 C303 C304 119.7(17) . . ? C302 C303 H303 120.2 . . ? C304 C303 H303 120.2 . . ? C303 C304 C305 122.8(17) . . ? C303 C304 S6 115.4(14) . . ? C305 C304 S6 121.5(14) . . ? C317 C305 C306 115.4(17) . . ? C317 C305 C304 114.8(17) . . ? C306 C305 C304 127.0(17) . . ? C307 C306 C305 120.3(17) . . ? C307 C306 H306 119.8 . . ? C305 C306 H306 119.8 . . ? C306 C307 C308 119.6(16) . . ? C306 C307 S7 116.3(14) . . ? C308 C307 S7 123.6(13) . . ? C318 C308 C309 115.2(17) . . ? C318 C308 C307 117.8(17) . . ? C309 C308 C307 125.1(17) . . ? C310 C309 C308 121.9(17) . . ? C310 C309 H309 119.1 . . ? C308 C309 H309 119.1 . . ? C309 C310 C311 121.1(16) . . ? C309 C310 S8 117.5(14) . . ? C311 C310 S8 120.1(14) . . ? C312 C311 C319 114.7(17) . . ? C312 C311 C310 132.1(18) . . ? C319 C311 C310 113.0(17) . . ? C313 C312 C311 124.7(19) . . ? C313 C312 H312 117.7 . . ? C311 C312 H312 117.7 . . ? C312 C313 C314 119.2(19) . . ? C312 C313 S9 117.4(16) . . ? C314 C313 S9 120.8(17) . . ? C320 C314 C315 116.8(19) . . ? C320 C314 C313 114.2(19) . . ? C315 C314 C313 129(2) . . ? C314 C315 C301 120.3(19) . . ? C314 C315 H315 119.8 . . ? C301 C315 H315 119.8 . . ? C302 C316 C320 122.9(18) . . ? C302 C316 C317 122.9(18) . . ? C320 C316 C317 108.5(16) . . ? C305 C317 C318 125.6(18) . . ? C305 C317 C316 121.5(17) . . ? C318 C317 C316 106.9(16) . . ? C308 C318 C317 120.6(18) . . ? C308 C318 C319 125.1(18) . . ? C317 C318 C319 108.4(17) . . ? C318 C319 C320 111.0(16) . . ? C318 C319 C311 120.9(18) . . ? C320 C319 C311 119.0(17) . . ? C314 C320 C319 124.8(18) . . ? C314 C320 C316 122.8(19) . . ? C319 C320 C316 105.1(16) . . ? B7 B1 B3 61.9(12) . . ? B7 B1 B4 109.8(16) . . ? B3 B1 B4 59.7(12) . . ? B7 B1 B6 62.0(12) . . ? B3 B1 B6 108.1(16) . . ? B4 B1 B6 104.4(16) . . ? B7 B1 B5 109.8(16) . . ? B3 B1 B5 106.0(16) . . ? B4 B1 B5 57.2(11) . . ? B6 B1 B5 58.6(11) . . ? B7 B1 H1A 118.5 . . ? B3 B1 H1A 121.7 . . ? B4 B1 H1A 123.5 . . ? B6 B1 H1A 122.8 . . ? B5 B1 H1A 123.2 . . ? B12 B2 B11 57.9(11) . . ? B12 B2 B9 111.1(17) . . ? B11 B2 B9 112.2(17) . . ? B12 B2 B8 61.0(12) . . ? B11 B2 B8 109.7(16) . . ? B9 B2 B8 62.9(13) . . ? B12 B2 B10 107.1(16) . . ? B11 B2 B10 62.5(12) . . ? B9 B2 B10 59.8(12) . . ? B8 B2 B10 109.4(17) . . ? B12 B2 H2A 122.4 . . ? B11 B2 H2A 120.2 . . ? B9 B2 H2A 118.7 . . ? B8 B2 H2A 120.0 . . ? B10 B2 H2A 121.8 . . ? B8 B3 B1 108.5(16) . . ? B8 B3 B4 109.7(17) . . ? B1 B3 B4 61.6(12) . . ? B8 B3 B9 62.9(12) . . ? B1 B3 B9 110.2(17) . . ? B4 B3 B9 59.7(12) . . ? B8 B3 B7 60.7(11) . . ? B1 B3 B7 58.8(11) . . ? B4 B3 B7 108.8(16) . . ? B9 B3 B7 111.4(16) . . ? B8 B3 H3A 120.4 . . ? B1 B3 H3A 121.5 . . ? B4 B3 H3A 121.2 . . ? B9 B3 H3A 119.3 . . ? B7 B3 H3A 121.1 . . ? B10 B4 B9 61.3(13) . . ? B10 B4 B3 109.3(17) . . ? B9 B4 B3 60.6(12) . . ? B10 B4 B5 59.0(12) . . ? B9 B4 B5 109.7(16) . . ? B3 B4 B5 110.6(15) . . ? B10 B4 B1 109.8(16) . . ? B9 B4 B1 108.7(15) . . ? B3 B4 B1 58.8(11) . . ? B5 B4 B1 63.8(12) . . ? B10 B4 H4 121.3 . . ? B9 B4 H4 120.9 . . ? B3 B4 H4 121.3 . . ? B5 B4 H4 119.7 . . ? B1 B4 H4 120.6 . . ? B10 B5 B4 57.8(12) . . ? B10 B5 B11 61.6(12) . . ? B4 B5 B11 104.7(15) . . ? B10 B5 B6 107.2(16) . . ? B4 B5 B6 106.0(16) . . ? B11 B5 B6 56.6(11) . . ? B10 B5 B1 105.0(16) . . ? B4 B5 B1 58.9(12) . . ? B11 B5 B1 102.4(15) . . ? B6 B5 B1 58.9(11) . . ? B10 B5 H5 121.9 . . ? B4 B5 H5 123.5 . . ? B11 B5 H5 124.5 . . ? B6 B5 H5 122.8 . . ? B1 B5 H5 124.5 . . ? B12 B6 B11 56.5(11) . . ? B12 B6 B5 105.6(15) . . ? B11 B6 B5 61.4(11) . . ? B12 B6 B1 103.9(15) . . ? B11 B6 B1 108.7(15) . . ? B5 B6 B1 62.5(11) . . ? B12 B6 B7 60.7(12) . . ? B11 B6 B7 107.5(15) . . ? B5 B6 B7 108.9(15) . . ? B1 B6 B7 56.9(11) . . ? B12 B6 H6 125.0 . . ? B11 B6 H6 121.8 . . ? B5 B6 H6 120.3 . . ? B1 B6 H6 122.8 . . ? B7 B6 H6 121.9 . . ? B1 B7 B8 106.4(15) . . ? B1 B7 B12 103.4(16) . . ? B8 B7 B12 58.6(11) . . ? B1 B7 B3 59.3(11) . . ? B8 B7 B3 57.7(11) . . ? B12 B7 B3 101.4(15) . . ? B1 B7 B6 61.1(12) . . ? B8 B7 B6 105.1(15) . . ? B12 B7 B6 55.8(11) . . ? B3 B7 B6 105.5(15) . . ? B1 B7 H7 122.1 . . ? B8 B7 H7 122.9 . . ? B12 B7 H7 126.5 . . ? B3 B7 H7 124.6 . . ? B6 B7 H7 123.1 . . ? B3 B8 B12 105.9(16) . . ? B3 B8 B2 104.8(16) . . ? B12 B8 B2 56.4(11) . . ? B3 B8 B7 61.6(12) . . ? B12 B8 B7 60.9(11) . . ? B2 B8 B7 107.2(16) . . ? B3 B8 B9 60.1(12) . . ? B12 B8 B9 103.1(16) . . ? B2 B8 B9 57.5(12) . . ? B7 B8 B9 109.9(15) . . ? B3 B8 H8A 122.3 . . ? B12 B8 H8A 124.7 . . ? B2 B8 H8A 124.7 . . ? B7 B8 H8A 119.4 . . ? B9 B8 H8A 122.9 . . ? B2 B9 B10 61.5(13) . . ? B2 B9 B4 105.0(16) . . ? B10 B9 B4 56.8(12) . . ? B2 B9 B3 104.1(16) . . ? B10 B9 B3 105.1(16) . . ? B4 B9 B3 59.7(12) . . ? B2 B9 B8 59.6(11) . . ? B10 B9 B8 108.1(15) . . ? B4 B9 B8 105.2(15) . . ? B3 B9 B8 57.1(11) . . ? B2 B9 H9A 122.8 . . ? B10 B9 H9A 122.1 . . ? B4 B9 H9A 124.0 . . ? B3 B9 H9A 124.3 . . ? B8 B9 H9A 122.7 . . ? B4 B10 B5 63.3(13) . . ? B4 B10 B9 61.9(13) . . ? B5 B10 B9 113.7(18) . . ? B4 B10 B2 106.8(17) . . ? B5 B10 B2 108.0(16) . . ? B9 B10 B2 58.7(12) . . ? B4 B10 B11 109.3(16) . . ? B5 B10 B11 62.3(12) . . ? B9 B10 B11 105.7(16) . . ? B2 B10 B11 55.7(11) . . ? B4 B10 H10A 120.1 . . ? B5 B10 H10A 117.6 . . ? B9 B10 H10A 120.5 . . ? B2 B10 H10A 124.9 . . ? B11 B10 H10A 123.4 . . ? B12 B11 B2 60.8(12) . . ? B12 B11 B6 61.1(12) . . ? B2 B11 B6 110.5(17) . . ? B12 B11 B10 108.8(17) . . ? B2 B11 B10 61.8(12) . . ? B6 B11 B10 107.2(16) . . ? B12 B11 B5 109.6(17) . . ? B2 B11 B5 108.0(16) . . ? B6 B11 B5 61.9(12) . . ? B10 B11 B5 56.2(11) . . ? B12 B11 H11A 120.5 . . ? B2 B11 H11A 120.1 . . ? B6 B11 H11A 120.3 . . ? B10 B11 H11A 123.0 . . ? B5 B11 H11A 122.2 . . ? B11 B12 B2 61.3(12) . . ? B11 B12 B6 62.5(12) . . ? B2 B12 B6 112.0(16) . . ? B11 B12 B8 113.7(16) . . ? B2 B12 B8 62.6(12) . . ? B6 B12 B8 113.0(16) . . ? B11 B12 B7 114.7(16) . . ? B2 B12 B7 111.9(16) . . ? B6 B12 B7 63.6(12) . . ? B8 B12 B7 60.5(12) . . ? B11 B12 H12 117.9 . . ? B2 B12 H12 119.8 . . ? B6 B12 H12 118.4 . . ? B8 B12 H12 118.9 . . ? B7 B12 H12 118.5 . . ? B19 B13 B15 61.9(12) . . ? B19 B13 B16 109.8(16) . . ? B15 B13 B16 59.7(12) . . ? B19 B13 B18 62.0(12) . . ? B15 B13 B18 108.1(15) . . ? B16 B13 B18 104.3(16) . . ? B19 B13 B17 109.9(16) . . ? B15 B13 B17 106.0(16) . . ? B16 B13 B17 57.2(11) . . ? B18 B13 B17 58.6(11) . . ? B19 B13 H13A 118.5 . . ? B15 B13 H13A 121.7 . . ? B16 B13 H13A 123.5 . . ? B18 B13 H13A 122.8 . . ? B17 B13 H13A 123.2 . . ? B24 B14 B23 57.9(11) . . ? B24 B14 B21 111.0(17) . . ? B23 B14 B21 112.3(17) . . ? B24 B14 B20 60.9(12) . . ? B23 B14 B20 109.6(16) . . ? B21 B14 B20 62.9(13) . . ? B24 B14 B22 107.0(16) . . ? B23 B14 B22 62.5(12) . . ? B21 B14 B22 59.8(12) . . ? B20 B14 B22 109.3(16) . . ? B24 B14 H14 122.5 . . ? B23 B14 H14 120.2 . . ? B21 B14 H14 118.6 . . ? B20 B14 H14 120.1 . . ? B22 B14 H14 121.8 . . ? B20 B15 B13 108.6(16) . . ? B20 B15 B16 109.7(18) . . ? B13 B15 B16 61.6(12) . . ? B20 B15 B21 63.0(12) . . ? B13 B15 B21 110.2(17) . . ? B16 B15 B21 59.5(12) . . ? B20 B15 B19 60.8(11) . . ? B13 B15 B19 58.8(11) . . ? B16 B15 B19 108.9(16) . . ? B21 B15 B19 111.5(16) . . ? B20 B15 H15A 120.3 . . ? B13 B15 H15A 121.4 . . ? B16 B15 H15A 121.2 . . ? B21 B15 H15A 119.4 . . ? B19 B15 H15A 121.1 . . ? B22 B16 B21 61.4(13) . . ? B22 B16 B17 58.9(12) . . ? B21 B16 B17 109.8(17) . . ? B22 B16 B15 109.5(17) . . ? B21 B16 B15 60.7(12) . . ? B17 B16 B15 110.6(15) . . ? B22 B16 B13 109.9(16) . . ? B21 B16 B13 108.8(15) . . ? B17 B16 B13 63.9(12) . . ? B15 B16 B13 58.7(11) . . ? B22 B16 H16A 121.2 . . ? B21 B16 H16A 120.8 . . ? B17 B16 H16A 119.7 . . ? B15 B16 H16A 121.2 . . ? B13 B16 H16A 120.6 . . ? B22 B17 B16 57.8(12) . . ? B22 B17 B23 61.5(12) . . ? B16 B17 B23 104.6(15) . . ? B22 B17 B18 107.3(15) . . ? B16 B17 B18 106.1(16) . . ? B23 B17 B18 56.6(11) . . ? B22 B17 B13 105.1(16) . . ? B16 B17 B13 59.0(12) . . ? B23 B17 B13 102.3(15) . . ? B18 B17 B13 59.0(11) . . ? B22 B17 H17 121.8 . . ? B16 B17 H17 123.5 . . ? B23 B17 H17 124.6 . . ? B18 B17 H17 122.8 . . ? B13 B17 H17 124.5 . . ? B24 B18 B23 56.3(11) . . ? B24 B18 B17 105.5(15) . . ? B23 B18 B17 61.6(11) . . ? B24 B18 B13 103.7(15) . . ? B23 B18 B13 108.7(15) . . ? B17 B18 B13 62.5(11) . . ? B24 B18 B19 60.6(11) . . ? B23 B18 B19 107.4(15) . . ? B17 B18 B19 108.8(15) . . ? B13 B18 B19 56.8(11) . . ? B24 B18 H18A 125.1 . . ? B23 B18 H18A 121.8 . . ? B17 B18 H18A 120.3 . . ? B13 B18 H18A 122.8 . . ? B19 B18 H18A 122.0 . . ? B13 B19 B20 106.4(15) . . ? B13 B19 B24 103.4(16) . . ? B20 B19 B24 58.7(11) . . ? B13 B19 B15 59.3(11) . . ? B20 B19 B15 57.6(11) . . ? B24 B19 B15 101.3(15) . . ? B13 B19 B18 61.2(12) . . ? B20 B19 B18 105.2(15) . . ? B24 B19 B18 55.8(11) . . ? B15 B19 B18 105.5(15) . . ? B13 B19 H19A 122.1 . . ? B20 B19 H19A 122.9 . . ? B24 B19 H19A 126.5 . . ? B15 B19 H19A 124.7 . . ? B18 B19 H19A 123.0 . . ? B15 B20 B24 105.9(16) . . ? B15 B20 B14 104.9(16) . . ? B24 B20 B14 56.2(11) . . ? B15 B20 B19 61.6(12) . . ? B24 B20 B19 60.9(11) . . ? B14 B20 B19 107.2(16) . . ? B15 B20 B21 60.2(12) . . ? B24 B20 B21 102.8(15) . . ? B14 B20 B21 57.4(11) . . ? B19 B20 B21 110.0(15) . . ? B15 B20 H20 122.2 . . ? B24 B20 H20 124.8 . . ? B14 B20 H20 124.8 . . ? B19 B20 H20 119.3 . . ? B21 B20 H20 123.0 . . ? B14 B21 B22 61.6(13) . . ? B14 B21 B16 105.0(16) . . ? B22 B21 B16 56.7(12) . . ? B14 B21 B15 104.1(16) . . ? B22 B21 B15 105.0(16) . . ? B16 B21 B15 59.8(12) . . ? B14 B21 B20 59.8(11) . . ? B22 B21 B20 108.2(15) . . ? B16 B21 B20 105.0(15) . . ? B15 B21 B20 56.8(11) . . ? B14 B21 H21A 122.7 . . ? B22 B21 H21A 122.0 . . ? B16 B21 H21A 124.1 . . ? B15 B21 H21A 124.4 . . ? B20 B21 H21A 122.7 . . ? B16 B22 B17 63.3(13) . . ? B16 B22 B21 61.8(13) . . ? B17 B22 B21 113.7(18) . . ? B16 B22 B14 106.6(17) . . ? B17 B22 B14 108.0(16) . . ? B21 B22 B14 58.6(12) . . ? B16 B22 B23 109.3(16) . . ? B17 B22 B23 62.5(12) . . ? B21 B22 B23 105.5(16) . . ? B14 B22 B23 55.6(11) . . ? B16 B22 H22A 120.1 . . ? B17 B22 H22A 117.5 . . ? B21 B22 H22A 120.6 . . ? B14 B22 H22A 125.0 . . ? B23 B22 H22A 123.4 . . ? B24 B23 B14 60.8(12) . . ? B24 B23 B18 61.2(12) . . ? B14 B23 B18 110.6(17) . . ? B24 B23 B22 108.9(17) . . ? B14 B23 B22 62.0(12) . . ? B18 B23 B22 107.1(16) . . ? B24 B23 B17 109.5(17) . . ? B14 B23 B17 108.0(16) . . ? B18 B23 B17 61.9(12) . . ? B22 B23 B17 56.0(11) . . ? B24 B23 H23A 120.4 . . ? B14 B23 H23A 120.0 . . ? B18 B23 H23A 120.3 . . ? B22 B23 H23A 123.0 . . ? B17 B23 H23A 122.4 . . ? B23 B24 B14 61.3(12) . . ? B23 B24 B18 62.5(12) . . ? B14 B24 B18 112.1(16) . . ? B23 B24 B20 113.9(16) . . ? B14 B24 B20 62.8(12) . . ? B18 B24 B20 113.0(16) . . ? B23 B24 B19 114.8(16) . . ? B14 B24 B19 112.1(16) . . ? B18 B24 B19 63.6(12) . . ? B20 B24 B19 60.4(12) . . ? B23 B24 H24 117.8 . . ? B14 B24 H24 119.7 . . ? B18 B24 H24 118.4 . . ? B20 B24 H24 118.8 . . ? B19 B24 H24 118.5 . . ? O2A S1A O1A 120.0(18) . . ? O2A S1A N1A 109.1(15) . . ? O1A S1A N1A 112.7(16) . . ? O2A S1A C1A 104.1(15) . . ? O1A S1A C1A 103.6(15) . . ? N1A S1A C1A 105.8(14) . . ? O3A S2A O4A 115.9(19) . . ? O3A S2A N1A 117.1(17) . . ? O4A S2A N1A 109.5(16) . . ? O3A S2A C2A 105.7(15) . . ? O4A S2A C2A 105.6(15) . . ? N1A S2A C2A 101.3(13) . . ? S1A N1A S2A 125.5(15) . . ? F2A C1A F1A 107(2) . . ? F2A C1A F3A 115(2) . . ? F1A C1A F3A 106(2) . . ? F2A C1A S1A 110.5(18) . . ? F1A C1A S1A 107.4(17) . . ? F3A C1A S1A 111.0(17) . . ? F4A C2A F5A 112(2) . . ? F4A C2A F6A 105(2) . . ? F5A C2A F6A 117(2) . . ? F4A C2A S2A 110.5(17) . . ? F5A C2A S2A 105.6(17) . . ? F6A C2A S2A 106.5(17) . . ? O1G S1G O2G 120(3) . . ? O1G S1G N1G 112(2) . . ? O2G S1G N1G 105(2) . . ? O1G S1G C1G 106(2) . . ? O2G S1G C1G 105(2) . . ? N1G S1G C1G 107.7(19) . . ? O3G S2G O4G 121(2) . . ? O3G S2G N1G 113(2) . . ? O4G S2G N1G 110(2) . . ? O3G S2G C2G 107(2) . . ? O4G S2G C2G 101.4(19) . . ? N1G S2G C2G 102.3(17) . . ? F3G C1G F1G 112(3) . . ? F3G C1G F2G 107(3) . . ? F1G C1G F2G 105(3) . . ? F3G C1G S1G 109(2) . . ? F1G C1G S1G 112(2) . . ? F2G C1G S1G 111(2) . . ? F6G C2G F5G 110(3) . . ? F6G C2G F4G 109(3) . . ? F5G C2G F4G 104(3) . . ? F6G C2G S2G 112(2) . . ? F5G C2G S2G 114(2) . . ? F4G C2G S2G 108(2) . . ? S1G N1G S2G 128(2) . . ? O2B S1B O1B 123.2(19) . . ? O2B S1B N1B 106.3(16) . . ? O1B S1B N1B 110.9(18) . . ? O2B S1B C1B 104.8(15) . . ? O1B S1B C1B 100.6(15) . . ? N1B S1B C1B 110.4(15) . . ? O3B S2B O4B 131(2) . . ? O3B S2B N1B 116.2(17) . . ? O4B S2B N1B 106.2(17) . . ? O3B S2B C2B 101.5(15) . . ? O4B S2B C2B 98.1(16) . . ? N1B S2B C2B 94.6(12) . . ? S1B N1B S2B 115.7(14) . . ? F1B C1B F2B 110(2) . . ? F1B C1B F3B 112(2) . . ? F2B C1B F3B 112(2) . . ? F1B C1B S1B 111.6(18) . . ? F2B C1B S1B 104.4(17) . . ? F3B C1B S1B 106.4(17) . . ? F4B C2B F6B 112(2) . . ? F4B C2B F5B 120(3) . . ? F6B C2B F5B 108(2) . . ? F4B C2B S2B 109.4(18) . . ? F6B C2B S2B 104.6(18) . . ? F5B C2B S2B 101.3(16) . . ? O1C S1C O2C 112.4(13) . . ? O1C S1C N1C 129.8(12) . . ? O2C S1C N1C 101.0(12) . . ? O1C S1C C1C 104.7(12) . . ? O2C S1C C1C 104.5(12) . . ? N1C S1C C1C 101.7(10) . . ? S1C N1C S2H 157.9(15) . . ? S1C N1C S2C 119.4(12) . . ? F1C C1C F2C 110.8(19) . . ? F1C C1C F3C 105.7(18) . . ? F2C C1C F3C 105.8(17) . . ? F1C C1C S1C 112.2(14) . . ? F2C C1C S1C 111.7(14) . . ? F3C C1C S1C 110.2(14) . . ? O3C S2C O4C 119(2) . . ? O3C S2C N1C 108.2(16) . . ? O4C S2C N1C 110.1(16) . . ? O3C S2C C2C 107.2(17) . . ? O4C S2C C2C 104.1(16) . . ? N1C S2C C2C 107.2(12) . . ? F6C C2C F4C 113(2) . . ? F6C C2C F5C 107(2) . . ? F4C C2C F5C 110(2) . . ? F6C C2C S2C 107.2(18) . . ? F4C C2C S2C 109.5(18) . . ? F5C C2C S2C 109.2(18) . . ? O4H S2H O3H 122(3) . . ? O4H S2H N1C 110(2) . . ? O3H S2H N1C 107(2) . . ? O4H S2H C2H 103(2) . . ? O3H S2H C2H 105(2) . . ? N1C S2H C2H 110.4(15) . . ? F5H C2H F6H 115(3) . . ? F5H C2H F4H 107(3) . . ? F6H C2H F4H 107(3) . . ? F5H C2H S2H 108(2) . . ? F6H C2H S2H 103(2) . . ? F4H C2H S2H 118(3) . . ? O2D S1D O1D 125(2) . . ? O2D S1D N1D 108(2) . . ? O1D S1D N1D 111(2) . . ? O2D S1D C1D 106.8(18) . . ? O1D S1D C1D 104.7(18) . . ? N1D S1D C1D 98.5(14) . . ? O4D S2D O3D 121(2) . . ? O4D S2D N1D 107.2(18) . . ? O3D S2D N1D 114(2) . . ? O4D S2D C2D 104.4(19) . . ? O3D S2D C2D 99.4(16) . . ? N1D S2D C2D 109.6(17) . . ? S2D N1D S1D 118.3(18) . . ? F2D C1D F1D 117(3) . . ? F2D C1D F3D 107(3) . . ? F1D C1D F3D 105(3) . . ? F2D C1D S1D 111(2) . . ? F1D C1D S1D 104(2) . . ? F3D C1D S1D 112(2) . . ? F5D C2D F6D 113(3) . . ? F5D C2D F4D 105(3) . . ? F6D C2D F4D 112(3) . . ? F5D C2D S2D 109(2) . . ? F6D C2D S2D 109(2) . . ? F4D C2D S2D 109(2) . . ? O1E S1E O2E 120(2) . . ? O1E S1E N1E 103.5(18) . . ? O2E S1E N1E 109.6(18) . . ? O1E S1E C1E 103.7(16) . . ? O2E S1E C1E 98.6(16) . . ? N1E S1E C1E 122.2(16) . . ? O3E S2E O4E 120(2) . . ? O3E S2E N1E 112.8(18) . . ? O4E S2E N1E 111(2) . . ? O3E S2E C2E 104.2(17) . . ? O4E S2E C2E 100.1(17) . . ? N1E S2E C2E 107.7(16) . . ? S2E N1E S1E 152(2) . . ? F1E C1E F2E 120(3) . . ? F1E C1E F3E 97(2) . . ? F2E C1E F3E 107(2) . . ? F1E C1E S1E 109.0(19) . . ? F2E C1E S1E 105.8(16) . . ? F3E C1E S1E 118(2) . . ? F4E C2E F6E 120(3) . . ? F4E C2E F5E 117(3) . . ? F6E C2E F5E 109(3) . . ? F4E C2E S2E 95.4(19) . . ? F6E C2E S2E 104(2) . . ? F5E C2E S2E 109(2) . . ? O3F S2F O4F 119(3) . . ? O3F S2F N1F 115(2) . . ? O4F S2F N1F 97(2) . . ? O3F S2F C2F 105(2) . . ? O4F S2F C2F 105(2) . . ? N1F S2F C2F 114.8(18) . . ? O2F S1F O1F 121(3) . . ? O2F S1F N1F 103(2) . . ? O1F S1F N1F 103(2) . . ? O2F S1F C1F 112(2) . . ? O1F S1F C1F 103(2) . . ? N1F S1F C1F 115.2(18) . . ? F2F C1F F1F 99(3) . . ? F2F C1F F3F 109(3) . . ? F1F C1F F3F 94(2) . . ? F2F C1F S1F 110(2) . . ? F1F C1F S1F 125(3) . . ? F3F C1F S1F 117(2) . . ? S2F N1F S1F 127(2) . . ? F4F C2F F6F 104(3) . . ? F4F C2F F5F 111(3) . . ? F6F C2F F5F 104(3) . . ? F4F C2F S2F 112(2) . . ? F6F C2F S2F 117(3) . . ? F5F C2F S2F 109(2) . . ? C1S C2S H2S1 109.5 . . ? C1S C2S H2S2 109.5 . . ? H2S1 C2S H2S2 109.5 . . ? C1S C2S H2S3 109.5 . . ? H2S1 C2S H2S3 109.5 . . ? H2S2 C2S H2S3 109.5 . . ? N1S C1S C2S 164(5) . . ? N3S C5S C6S 172(5) . . ? C5S C6S H6S1 109.5 . . ? C5S C6S H6S2 109.5 . . ? H6S1 C6S H6S2 109.5 . . ? C5S C6S H6S3 109.5 . . ? H6S1 C6S H6S3 109.5 . . ? H6S2 C6S H6S3 109.5 . . ? N2S C3S C4S 171(5) . . ? N4S C7S C8S 168(4) . . ? C7S C8S H8S1 109.5 . . ? C7S C8S H8S2 109.5 . . ? H8S1 C8S H8S2 109.5 . . ? C7S C8S H8S3 109.5 . . ? H8S1 C8S H8S3 109.5 . . ? H8S2 C8S H8S3 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 N1 C1 C2 0.8(19) . . . . ? Zn1 N1 C1 C2 -173.0(13) . . . . ? N1 C1 C2 C3 -2(2) . . . . ? C1 C2 C3 C4 1.5(19) . . . . ? C2 C3 C4 C5 0.1(16) . . . . ? C2 C3 C4 C9 179.2(15) . . . . ? C1 N1 C5 C4 0.9(17) . . . . ? Zn1 N1 C5 C4 175.9(9) . . . . ? C1 N1 C5 C6 -179.6(14) . . . . ? Zn1 N1 C5 C6 -4.6(13) . . . . ? C3 C4 C5 N1 -1.3(14) . . . . ? C9 C4 C5 N1 179.5(14) . . . . ? C3 C4 C5 C6 179.2(13) . . . . ? C9 C4 C5 C6 0.0(13) . . . . ? C12 N2 C6 C7 0.2(15) . . . . ? Zn1 N2 C6 C7 -173.8(9) . . . . ? C12 N2 C6 C5 -177.8(11) . . . . ? Zn1 N2 C6 C5 8.2(13) . . . . ? N1 C5 C6 N2 -1.7(15) . . . . ? C4 C5 C6 N2 177.8(11) . . . . ? N1 C5 C6 C7 -179.8(12) . . . . ? C4 C5 C6 C7 -0.2(13) . . . . ? N2 C6 C7 C10 0.3(13) . . . . ? C5 C6 C7 C10 178.3(13) . . . . ? N2 C6 C7 C8 -177.3(13) . . . . ? C5 C6 C7 C8 0.6(13) . . . . ? C10 C7 C8 C9 -178.2(15) . . . . ? C6 C7 C8 C9 -0.7(16) . . . . ? C7 C8 C9 C4 0.5(19) . . . . ? C3 C4 C9 C8 -179.3(15) . . . . ? C5 C4 C9 C8 -0.1(16) . . . . ? C6 C7 C10 C11 -1.0(16) . . . . ? C8 C7 C10 C11 176.5(15) . . . . ? C7 C10 C11 C12 1.1(17) . . . . ? C6 N2 C12 C11 -0.1(15) . . . . ? Zn1 N2 C12 C11 173.6(10) . . . . ? C6 N2 C12 C13 177.4(12) . . . . ? Zn1 N2 C12 C13 -8.8(13) . . . . ? C10 C11 C12 N2 -0.5(16) . . . . ? C10 C11 C12 C13 -177.8(14) . . . . ? C14 N3 C13 C12 -169.1(12) . . . . ? Zn1 N3 C13 C12 -0.7(18) . . . . ? N2 C12 C13 N3 5.7(17) . . . . ? C11 C12 C13 N3 -176.7(14) . . . . ? C13 N3 C14 C15 -142.9(15) . . . . ? Zn1 N3 C14 C15 49.8(15) . . . . ? C13 N3 C14 C19 42(2) . . . . ? Zn1 N3 C14 C19 -125.3(11) . . . . ? C19 C14 C15 C16 1.1(16) . . . . ? N3 C14 C15 C16 -174.0(13) . . . . ? C14 C15 C16 C17 -1.4(17) . . . . ? C15 C16 C17 C18 0.8(15) . . . . ? C15 C16 C17 S1 -176.7(12) . . . . ? C101 S1 C17 C18 19.2(13) . . . . ? C101 S1 C17 C16 -163.5(11) . . . . ? C16 C17 C18 C19 0.2(16) . . . . ? S1 C17 C18 C19 177.4(12) . . . . ? C17 C18 C19 C14 -0.5(17) . . . . ? C15 C14 C19 C18 -0.2(16) . . . . ? N3 C14 C19 C18 174.9(14) . . . . ? C25 N4 C21 C22 1.6(19) . . . . ? Zn2 N4 C21 C22 -178.9(12) . . . . ? N4 C21 C22 C23 0(2) . . . . ? C21 C22 C23 C24 -0.9(18) . . . . ? C22 C23 C24 C25 0.9(16) . . . . ? C22 C23 C24 C29 -178.4(15) . . . . ? C21 N4 C25 C24 -1.6(16) . . . . ? Zn2 N4 C25 C24 178.8(8) . . . . ? C21 N4 C25 C26 177.4(13) . . . . ? Zn2 N4 C25 C26 -2.1(12) . . . . ? C23 C24 C25 N4 0.4(14) . . . . ? C29 C24 C25 N4 179.7(14) . . . . ? C23 C24 C25 C26 -178.6(12) . . . . ? C29 C24 C25 C26 0.7(13) . . . . ? C32 N5 C26 C27 0.6(15) . . . . ? Zn2 N5 C26 C27 -179.6(9) . . . . ? C32 N5 C26 C25 -178.2(11) . . . . ? Zn2 N5 C26 C25 1.6(14) . . . . ? N4 C25 C26 N5 0.6(15) . . . . ? C24 C25 C26 N5 179.7(11) . . . . ? N4 C25 C26 C27 -178.2(11) . . . . ? C24 C25 C26 C27 0.9(12) . . . . ? N5 C26 C27 C30 -1.3(14) . . . . ? C25 C26 C27 C30 177.5(13) . . . . ? N5 C26 C27 C28 178.5(13) . . . . ? C25 C26 C27 C28 -2.7(13) . . . . ? C30 C27 C28 C29 -177.3(15) . . . . ? C26 C27 C28 C29 3.0(16) . . . . ? C27 C28 C29 C24 -1.4(18) . . . . ? C25 C24 C29 C28 -0.4(16) . . . . ? C23 C24 C29 C28 178.8(15) . . . . ? C26 C27 C30 C31 1.8(16) . . . . ? C28 C27 C30 C31 -178.0(15) . . . . ? C27 C30 C31 C32 -1.8(18) . . . . ? C26 N5 C32 C31 -0.6(15) . . . . ? Zn2 N5 C32 C31 179.6(11) . . . . ? C26 N5 C32 C33 175.7(12) . . . . ? Zn2 N5 C32 C33 -4.0(13) . . . . ? C30 C31 C32 N5 1.2(17) . . . . ? C30 C31 C32 C33 -174.6(15) . . . . ? C34 N6 C33 C32 -173.1(12) . . . . ? Zn2 N6 C33 C32 -2.0(18) . . . . ? N5 C32 C33 N6 3.9(18) . . . . ? C31 C32 C33 N6 -179.8(15) . . . . ? C33 N6 C34 C35 -153.3(15) . . . . ? Zn2 N6 C34 C35 37.3(17) . . . . ? C33 N6 C34 C39 32(2) . . . . ? Zn2 N6 C34 C39 -137.3(12) . . . . ? C39 C34 C35 C36 0.6(16) . . . . ? N6 C34 C35 C36 -174.2(14) . . . . ? C34 C35 C36 C37 -0.9(17) . . . . ? C35 C36 C37 C38 0.8(16) . . . . ? C35 C36 C37 S2 -178.1(12) . . . . ? C104 S2 C37 C36 -147.1(12) . . . . ? C104 S2 C37 C38 34.1(14) . . . . ? C36 C37 C38 C39 -0.3(16) . . . . ? S2 C37 C38 C39 178.5(13) . . . . ? C37 C38 C39 C34 0.0(18) . . . . ? C35 C34 C39 C38 -0.2(16) . . . . ? N6 C34 C39 C38 174.4(15) . . . . ? C45 N7 C41 C42 2(2) . . . . ? Zn3 N7 C41 C42 -162.6(16) . . . . ? N7 C41 C42 C43 -2(2) . . . . ? C41 C42 C43 C44 -1(2) . . . . ? C42 C43 C44 C45 3.1(18) . . . . ? C42 C43 C44 C49 -175(2) . . . . ? C41 N7 C45 C44 0.1(18) . . . . ? Zn3 N7 C45 C44 168.0(11) . . . . ? C41 N7 C45 C46 176.9(15) . . . . ? Zn3 N7 C45 C46 -15.2(15) . . . . ? C43 C44 C45 N7 -2.7(16) . . . . ? C49 C44 C45 N7 175.7(18) . . . . ? C43 C44 C45 C46 -179.4(14) . . . . ? C49 C44 C45 C46 -1.1(17) . . . . ? C52 N8 C46 C47 0.8(17) . . . . ? Zn3 N8 C46 C47 -170.1(11) . . . . ? C52 N8 C46 C45 -177.5(13) . . . . ? Zn3 N8 C46 C45 11.6(14) . . . . ? N7 C45 C46 N8 3.5(17) . . . . ? C44 C45 C46 N8 -179.5(12) . . . . ? N7 C45 C46 C47 -174.8(13) . . . . ? C44 C45 C46 C47 2.2(15) . . . . ? N8 C46 C47 C50 -1.0(15) . . . . ? C45 C46 C47 C50 177.2(14) . . . . ? N8 C46 C47 C48 179.9(15) . . . . ? C45 C46 C47 C48 -1.9(15) . . . . ? C46 C47 C48 C49 0.6(18) . . . . ? C50 C47 C48 C49 -178.4(18) . . . . ? C47 C48 C49 C44 0(2) . . . . ? C45 C44 C49 C48 0(2) . . . . ? C43 C44 C49 C48 177.9(17) . . . . ? C46 C47 C50 C51 0.1(17) . . . . ? C48 C47 C50 C51 179.1(17) . . . . ? C47 C50 C51 C52 0.9(19) . . . . ? C46 N8 C52 C51 0.3(16) . . . . ? Zn3 N8 C52 C51 170.5(12) . . . . ? C46 N8 C52 C53 179.2(13) . . . . ? Zn3 N8 C52 C53 -10.6(15) . . . . ? C50 C51 C52 N8 -1.2(17) . . . . ? C50 C51 C52 C53 -179.9(16) . . . . ? C54 N9 C53 C52 -166.0(13) . . . . ? Zn3 N9 C53 C52 -5.5(18) . . . . ? N8 C52 C53 N9 10.2(18) . . . . ? C51 C52 C53 N9 -171.0(15) . . . . ? C53 N9 C54 C55 38.6(19) . . . . ? Zn3 N9 C54 C55 -119.8(12) . . . . ? C53 N9 C54 C59 -136.6(16) . . . . ? Zn3 N9 C54 C59 65.0(14) . . . . ? N9 C54 C55 C56 -178.6(15) . . . . ? C59 C54 C55 C56 -3.4(16) . . . . ? C54 C55 C56 C57 4.7(18) . . . . ? C55 C56 C57 C58 -2.2(16) . . . . ? C55 C56 C57 S3 175.1(13) . . . . ? C107 S3 C57 C58 175.6(12) . . . . ? C107 S3 C57 C56 -1.7(14) . . . . ? C56 C57 C58 C59 -1.4(16) . . . . ? S3 C57 C58 C59 -178.7(13) . . . . ? C57 C58 C59 C54 2.6(18) . . . . ? C55 C54 C59 C58 -0.2(16) . . . . ? N9 C54 C59 C58 175.1(15) . . . . ? C65 N10 C61 C62 0.2(19) . . . . ? Zn4 N10 C61 C62 -169.9(13) . . . . ? N10 C61 C62 C63 -2(2) . . . . ? C61 C62 C63 C64 1(2) . . . . ? C62 C63 C64 C65 1.7(17) . . . . ? C62 C63 C64 C69 179.2(17) . . . . ? C61 N10 C65 C64 2.7(17) . . . . ? Zn4 N10 C65 C64 174.8(9) . . . . ? C61 N10 C65 C66 -177.1(14) . . . . ? Zn4 N10 C65 C66 -5.1(13) . . . . ? C63 C64 C65 N10 -3.7(15) . . . . ? C69 C64 C65 N10 178.6(15) . . . . ? C63 C64 C65 C66 176.2(14) . . . . ? C69 C64 C65 C66 -1.5(14) . . . . ? C72 N11 C66 C67 -0.6(15) . . . . ? Zn4 N11 C66 C67 -176.1(10) . . . . ? C72 N11 C66 C65 178.6(12) . . . . ? Zn4 N11 C66 C65 3.1(15) . . . . ? N10 C65 C66 N11 2.0(16) . . . . ? C64 C65 C66 N11 -177.9(12) . . . . ? N10 C65 C66 C67 -178.8(12) . . . . ? C64 C65 C66 C67 1.3(13) . . . . ? N11 C66 C67 C70 -0.7(14) . . . . ? C65 C66 C67 C70 -179.9(14) . . . . ? N11 C66 C67 C68 178.6(14) . . . . ? C65 C66 C67 C68 -0.5(13) . . . . ? C70 C67 C68 C69 179.3(17) . . . . ? C66 C67 C68 C69 0.0(17) . . . . ? C67 C68 C69 C64 0(2) . . . . ? C63 C64 C69 C68 -176.4(17) . . . . ? C65 C64 C69 C68 1.1(17) . . . . ? C66 C67 C70 C71 1.0(16) . . . . ? C68 C67 C70 C71 -178.2(16) . . . . ? C67 C70 C71 C72 -0.1(18) . . . . ? C66 N11 C72 C71 1.7(16) . . . . ? Zn4 N11 C72 C71 177.3(11) . . . . ? C66 N11 C72 C73 -178.5(13) . . . . ? Zn4 N11 C72 C73 -2.9(13) . . . . ? C70 C71 C72 N11 -1.4(17) . . . . ? C70 C71 C72 C73 178.8(15) . . . . ? C74 N12 C73 C72 -172.1(12) . . . . ? Zn4 N12 C73 C72 -4.7(17) . . . . ? N11 C72 C73 N12 5.1(17) . . . . ? C71 C72 C73 N12 -175.1(14) . . . . ? C73 N12 C74 C75 31.4(19) . . . . ? Zn4 N12 C74 C75 -134.4(10) . . . . ? C73 N12 C74 C79 -153.0(14) . . . . ? Zn4 N12 C74 C79 41.3(15) . . . . ? C79 C74 C75 C76 -0.1(15) . . . . ? N12 C74 C75 C76 175.5(13) . . . . ? C74 C75 C76 C77 0.2(17) . . . . ? C75 C76 C77 C78 -0.1(15) . . . . ? C75 C76 C77 S4 -179.4(12) . . . . ? C110 S4 C77 C76 1.5(13) . . . . ? C110 S4 C77 C78 -177.8(11) . . . . ? C76 C77 C78 C79 -0.1(15) . . . . ? S4 C77 C78 C79 179.3(12) . . . . ? C77 C78 C79 C74 0.1(17) . . . . ? C75 C74 C79 C78 -0.1(15) . . . . ? N12 C74 C79 C78 -175.8(13) . . . . ? C85 N13 C81 C82 0(2) . . . . ? Zn5 N13 C81 C82 -173.7(13) . . . . ? N13 C81 C82 C83 1(2) . . . . ? C81 C82 C83 C84 -0.6(19) . . . . ? C82 C83 C84 C85 0.0(17) . . . . ? C82 C83 C84 C89 -177.7(16) . . . . ? C81 N13 C85 C84 -0.2(17) . . . . ? Zn5 N13 C85 C84 174.6(9) . . . . ? C81 N13 C85 C86 176.2(14) . . . . ? Zn5 N13 C85 C86 -9.0(13) . . . . ? C83 C84 C85 N13 0.4(14) . . . . ? C89 C84 C85 N13 178.2(14) . . . . ? C83 C84 C85 C86 -176.0(13) . . . . ? C89 C84 C85 C86 1.9(13) . . . . ? C92 N14 C86 C87 0.2(16) . . . . ? Zn5 N14 C86 C87 -170.9(10) . . . . ? C92 N14 C86 C85 -176.8(13) . . . . ? Zn5 N14 C86 C85 12.1(15) . . . . ? N13 C85 C86 N14 -0.5(16) . . . . ? C84 C85 C86 N14 176.1(11) . . . . ? N13 C85 C86 C87 -177.7(12) . . . . ? C84 C85 C86 C87 -1.1(13) . . . . ? N14 C86 C87 C90 -0.7(14) . . . . ? C85 C86 C87 C90 176.2(14) . . . . ? N14 C86 C87 C88 -177.7(14) . . . . ? C85 C86 C87 C88 -0.8(14) . . . . ? C86 C87 C88 C89 1.8(16) . . . . ? C90 C87 C88 C89 -174.9(17) . . . . ? C87 C88 C89 C84 -1.0(19) . . . . ? C85 C84 C89 C88 -0.9(17) . . . . ? C83 C84 C89 C88 176.7(16) . . . . ? C86 C87 C90 C91 0.1(17) . . . . ? C88 C87 C90 C91 176.9(16) . . . . ? C87 C90 C91 C92 0.9(19) . . . . ? C86 N14 C92 C91 0.9(16) . . . . ? Zn5 N14 C92 C91 171.8(12) . . . . ? C86 N14 C92 C93 -178.3(13) . . . . ? Zn5 N14 C92 C93 -7.4(15) . . . . ? C90 C91 C92 N14 -1.5(17) . . . . ? C90 C91 C92 C93 177.6(16) . . . . ? C94 N15 C93 C92 -175.6(12) . . . . ? Zn5 N15 C93 C92 -1.6(19) . . . . ? N14 C92 C93 N15 5.6(19) . . . . ? C91 C92 C93 N15 -173.5(15) . . . . ? C93 N15 C94 C95 -149.2(16) . . . . ? Zn5 N15 C94 C95 37.8(16) . . . . ? C93 N15 C94 C99 36(2) . . . . ? Zn5 N15 C94 C99 -137.4(11) . . . . ? C99 C94 C95 C96 -0.2(16) . . . . ? N15 C94 C95 C96 -175.5(14) . . . . ? C94 C95 C96 C97 1.0(17) . . . . ? C95 C96 C97 C98 0.4(15) . . . . ? C95 C96 C97 S5 -177.6(11) . . . . ? C113 S5 C97 C96 -158.3(11) . . . . ? C113 S5 C97 C98 23.9(14) . . . . ? C96 C97 C98 C99 -2.5(15) . . . . ? S5 C97 C98 C99 175.3(12) . . . . ? C97 C98 C99 C94 3.2(17) . . . . ? C95 C94 C99 C98 -1.9(15) . . . . ? N15 C94 C99 C98 173.3(14) . . . . ? C17 S1 C101 C115 -134.5(17) . . . . ? C17 S1 C101 C102 62.6(18) . . . . ? C115 C101 C102 C116 14(3) . . . . ? S1 C101 C102 C116 175.9(16) . . . . ? C115 C101 C102 C103 -160(2) . . . . ? S1 C101 C102 C103 1(3) . . . . ? C116 C102 C103 C104 -15(3) . . . . ? C101 C102 C103 C104 159(2) . . . . ? C102 C103 C104 C105 4(3) . . . . ? C102 C103 C104 S2 -169.6(16) . . . . ? C37 S2 C104 C103 -142.4(16) . . . . ? C37 S2 C104 C105 45(2) . . . . ? C103 C104 C105 C117 9(3) . . . . ? S2 C104 C105 C117 -178.6(17) . . . . ? C103 C104 C105 C106 -156(2) . . . . ? S2 C104 C105 C106 17(3) . . . . ? C117 C105 C106 C107 -7(3) . . . . ? C104 C105 C106 C107 158(2) . . . . ? C105 C106 C107 C108 -4(3) . . . . ? C105 C106 C107 S3 -170.4(16) . . . . ? C57 S3 C107 C106 -125.7(18) . . . . ? C57 S3 C107 C108 68.2(19) . . . . ? C106 C107 C108 C118 16(3) . . . . ? S3 C107 C108 C118 -178.2(18) . . . . ? C106 C107 C108 C109 -156(2) . . . . ? S3 C107 C108 C109 10(3) . . . . ? C118 C108 C109 C110 -12(3) . . . . ? C107 C108 C109 C110 159(2) . . . . ? C108 C109 C110 C111 0(3) . . . . ? C108 C109 C110 S4 -169.6(17) . . . . ? C77 S4 C110 C109 -123.8(18) . . . . ? C77 S4 C110 C111 67.0(19) . . . . ? C109 C110 C111 C119 13(3) . . . . ? S4 C110 C111 C119 -178.5(16) . . . . ? C109 C110 C111 C112 -158(2) . . . . ? S4 C110 C111 C112 11(3) . . . . ? C119 C111 C112 C113 -16(3) . . . . ? C110 C111 C112 C113 155(2) . . . . ? C111 C112 C113 C114 4(4) . . . . ? C111 C112 C113 S5 -169.0(17) . . . . ? C97 S5 C113 C112 -132.5(18) . . . . ? C97 S5 C113 C114 55(2) . . . . ? C112 C113 C114 C120 6(3) . . . . ? S5 C113 C114 C120 178.4(17) . . . . ? C112 C113 C114 C115 -160(2) . . . . ? S5 C113 C114 C115 13(3) . . . . ? C120 C114 C115 C101 -9(3) . . . . ? C113 C114 C115 C101 157(2) . . . . ? C102 C101 C115 C114 -2(3) . . . . ? S1 C101 C115 C114 -164.2(18) . . . . ? C103 C102 C116 C120 160.1(19) . . . . ? C101 C102 C116 C120 -15(3) . . . . ? C103 C102 C116 C117 14(3) . . . . ? C101 C102 C116 C117 -160.9(19) . . . . ? C106 C105 C117 C118 8(3) . . . . ? C104 C105 C117 C118 -159(2) . . . . ? C106 C105 C117 C116 157.2(19) . . . . ? C104 C105 C117 C116 -9(3) . . . . ? C102 C116 C117 C105 -2(3) . . . . ? C120 C116 C117 C105 -152(2) . . . . ? C102 C116 C117 C118 152(2) . . . . ? C120 C116 C117 C118 3(2) . . . . ? C109 C108 C118 C119 13(3) . . . . ? C107 C108 C118 C119 -159(2) . . . . ? C109 C108 C118 C117 157(2) . . . . ? C107 C108 C118 C117 -15(3) . . . . ? C105 C117 C118 C108 4(4) . . . . ? C116 C117 C118 C108 -149(2) . . . . ? C105 C117 C118 C119 153(2) . . . . ? C116 C117 C118 C119 1(3) . . . . ? C108 C118 C119 C120 144(2) . . . . ? C117 C118 C119 C120 -4(3) . . . . ? C108 C118 C119 C111 0(4) . . . . ? C117 C118 C119 C111 -148(2) . . . . ? C112 C111 C119 C118 160(2) . . . . ? C110 C111 C119 C118 -13(3) . . . . ? C112 C111 C119 C120 18(3) . . . . ? C110 C111 C119 C120 -153.7(19) . . . . ? C115 C114 C120 C116 8(3) . . . . ? C113 C114 C120 C116 -160(2) . . . . ? C115 C114 C120 C119 164(2) . . . . ? C113 C114 C120 C119 -3(3) . . . . ? C102 C116 C120 C114 5(3) . . . . ? C117 C116 C120 C114 156(2) . . . . ? C102 C116 C120 C119 -155(2) . . . . ? C117 C116 C120 C119 -5(2) . . . . ? C118 C119 C120 C114 -155(2) . . . . ? C111 C119 C120 C114 -10(3) . . . . ? C118 C119 C120 C116 6(3) . . . . ? C111 C119 C120 C116 151(2) . . . . ? C205 N101 C201 C202 1(3) . . . . ? Zn4 N101 C201 C202 -166.6(14) . . . . ? N101 C201 C202 C203 0(3) . . . . ? C201 C202 C203 C204 -1(3) . . . . ? C202 C203 C204 C205 1(3) . . . . ? C202 C203 C204 C209 -177(2) . . . . ? C201 N101 C205 C204 -1(3) . . . . ? Zn4 N101 C205 C204 169.4(16) . . . . ? C201 N101 C205 C206 179.1(18) . . . . ? Zn4 N101 C205 C206 -11(2) . . . . ? C203 C204 C205 N101 0(3) . . . . ? C209 C204 C205 N101 178.0(19) . . . . ? C203 C204 C205 C206 179.8(19) . . . . ? C209 C204 C205 C206 -2(3) . . . . ? C212 N102 C206 C207 2(3) . . . . ? Zn4 N102 C206 C207 -171.3(15) . . . . ? C212 N102 C206 C205 -177.2(18) . . . . ? Zn4 N102 C206 C205 9(2) . . . . ? N101 C205 C206 N102 2(3) . . . . ? C204 C205 C206 N102 -178.1(17) . . . . ? N101 C205 C206 C207 -177.5(18) . . . . ? C204 C205 C206 C207 2(3) . . . . ? N102 C206 C207 C210 1(3) . . . . ? C205 C206 C207 C210 -179(2) . . . . ? N102 C206 C207 C208 176.2(19) . . . . ? C205 C206 C207 C208 -4(3) . . . . ? C210 C207 C208 C209 -180(2) . . . . ? C206 C207 C208 C209 6(3) . . . . ? C207 C208 C209 C204 -6(4) . . . . ? C203 C204 C209 C208 -178(2) . . . . ? C205 C204 C209 C208 4(3) . . . . ? C206 C207 C210 C211 -6(3) . . . . ? C208 C207 C210 C211 180(2) . . . . ? C207 C210 C211 C212 7(4) . . . . ? C206 N102 C212 C211 -1(3) . . . . ? Zn4 N102 C212 C211 171.6(16) . . . . ? C206 N102 C212 C213 178.2(17) . . . . ? Zn4 N102 C212 C213 -9(3) . . . . ? C210 C211 C212 N102 -3(3) . . . . ? C210 C211 C212 C213 177(2) . . . . ? C214 N103 C213 C212 -169.2(16) . . . . ? Zn4 N103 C213 C212 -6(2) . . . . ? N102 C212 C213 N103 9(3) . . . . ? C211 C212 C213 N103 -171(2) . . . . ? C213 N103 C214 C215 -146.8(18) . . . . ? Zn4 N103 C214 C215 53(2) . . . . ? C213 N103 C214 C219 35(3) . . . . ? Zn4 N103 C214 C219 -125.7(14) . . . . ? C219 C214 C215 C216 3(3) . . . . ? N103 C214 C215 C216 -175.5(15) . . . . ? C214 C215 C216 C217 -3(3) . . . . ? C215 C216 C217 C218 3(3) . . . . ? C215 C216 C217 S6 -173.5(13) . . . . ? C304 S6 C217 C218 31.6(19) . . . . ? C304 S6 C217 C216 -152.1(15) . . . . ? C216 C217 C218 C219 -3(3) . . . . ? S6 C217 C218 C219 173.1(13) . . . . ? C217 C218 C219 C214 3(3) . . . . ? C215 C214 C219 C218 -3(3) . . . . ? N103 C214 C219 C218 175.3(16) . . . . ? C225 N104 C221 C222 22(3) . . . . ? Zn3 N104 C221 C222 -179.7(16) . . . . ? N104 C221 C222 C223 -17(4) . . . . ? C221 C222 C223 C224 2(5) . . . . ? C222 C223 C224 C225 4(5) . . . . ? C222 C223 C224 C229 -178(3) . . . . ? C221 N104 C225 C224 -15(4) . . . . ? Zn3 N104 C225 C224 -176(3) . . . . ? C221 N104 C225 C226 171(2) . . . . ? Zn3 N104 C225 C226 9(3) . . . . ? C223 C224 C225 N104 3(5) . . . . ? C229 C224 C225 N104 -176(3) . . . . ? C223 C224 C225 C226 177(3) . . . . ? C229 C224 C225 C226 -2(5) . . . . ? C232 N105 C226 C227 3(5) . . . . ? Zn3 N105 C226 C227 -179(2) . . . . ? C232 N105 C226 C225 -175(3) . . . . ? Zn3 N105 C226 C225 3(4) . . . . ? N104 C225 C226 N105 -8(4) . . . . ? C224 C225 C226 N105 177(3) . . . . ? N104 C225 C226 C227 174(2) . . . . ? C224 C225 C226 C227 -1(4) . . . . ? N105 C226 C227 C230 10(4) . . . . ? C225 C226 C227 C230 -172(3) . . . . ? N105 C226 C227 C228 178(3) . . . . ? C225 C226 C227 C228 -4(4) . . . . ? C230 C227 C228 C229 179(3) . . . . ? C226 C227 C228 C229 12(4) . . . . ? C227 C228 C229 C224 -15(4) . . . . ? C225 C224 C229 C228 10(5) . . . . ? C223 C224 C229 C228 -168(3) . . . . ? C226 C227 C230 C231 -17(4) . . . . ? C228 C227 C230 C231 176(2) . . . . ? C227 C230 C231 C232 11(5) . . . . ? C226 N105 C232 C231 -10(5) . . . . ? Zn3 N105 C232 C231 172(2) . . . . ? C226 N105 C232 C233 179(3) . . . . ? Zn3 N105 C232 C233 2(4) . . . . ? C230 C231 C232 N105 3(6) . . . . ? C230 C231 C232 C233 172(3) . . . . ? C234 N106 C233 C232 -165(3) . . . . ? Zn3 N106 C233 C232 3(4) . . . . ? N105 C232 C233 N106 -3(5) . . . . ? C231 C232 C233 N106 -173(3) . . . . ? C233 N106 C234 C235 -165(3) . . . . ? Zn3 N106 C234 C235 28(4) . . . . ? C233 N106 C234 C239 26(4) . . . . ? Zn3 N106 C234 C239 -141(2) . . . . ? C239 C234 C235 C236 -3(4) . . . . ? N106 C234 C235 C236 -172(2) . . . . ? C234 C235 C236 C237 1(3) . . . . ? C235 C236 C237 C238 2(3) . . . . ? C235 C236 C237 S7 -176.8(15) . . . . ? C307 S7 C237 C236 -151.4(17) . . . . ? C307 S7 C237 C238 30(2) . . . . ? C236 C237 C238 C239 -4(4) . . . . ? S7 C237 C238 C239 175(2) . . . . ? C237 C238 C239 C234 2(4) . . . . ? C235 C234 C239 C238 1(4) . . . . ? N106 C234 C239 C238 171(2) . . . . ? C245 N107 C241 C242 7(4) . . . . ? Zn2 N107 C241 C242 -173.4(18) . . . . ? N107 C241 C242 C243 -3(4) . . . . ? C241 C242 C243 C244 0(5) . . . . ? C242 C243 C244 C245 -2(4) . . . . ? C242 C243 C244 C249 169(3) . . . . ? C241 N107 C245 C244 -10(4) . . . . ? Zn2 N107 C245 C244 171(2) . . . . ? C241 N107 C245 C246 -179(2) . . . . ? Zn2 N107 C245 C246 2(3) . . . . ? C243 C244 C245 N107 7(4) . . . . ? C249 C244 C245 N107 -165(3) . . . . ? C243 C244 C245 C246 176(3) . . . . ? C249 C244 C245 C246 3(4) . . . . ? C252 N108 C246 C247 13(4) . . . . ? Zn2 N108 C246 C247 -159(2) . . . . ? C252 N108 C246 C245 -174(2) . . . . ? Zn2 N108 C246 C245 14(3) . . . . ? N107 C245 C246 N108 -10(4) . . . . ? C244 C245 C246 N108 -179(2) . . . . ? N107 C245 C246 C247 163(3) . . . . ? C244 C245 C246 C247 -6(4) . . . . ? N108 C246 C247 C250 -9(5) . . . . ? C245 C246 C247 C250 179(3) . . . . ? N108 C246 C247 C248 179(3) . . . . ? C245 C246 C247 C248 6(5) . . . . ? C246 C247 C248 C249 -4(6) . . . . ? C250 C247 C248 C249 -175(4) . . . . ? C247 C248 C249 C244 2(6) . . . . ? C245 C244 C249 C248 -1(5) . . . . ? C243 C244 C249 C248 -173(3) . . . . ? C246 C247 C250 C251 -4(5) . . . . ? C248 C247 C250 C251 167(4) . . . . ? C247 C250 C251 C252 13(5) . . . . ? C246 N108 C252 C251 -3(4) . . . . ? Zn2 N108 C252 C251 169(2) . . . . ? C246 N108 C252 C253 178(2) . . . . ? Zn2 N108 C252 C253 -11(3) . . . . ? C250 C251 C252 N108 -10(5) . . . . ? C250 C251 C252 C253 170(3) . . . . ? C254 N109 C253 C252 -169.7(19) . . . . ? Zn2 N109 C253 C252 -3(3) . . . . ? N108 C252 C253 N109 8(3) . . . . ? C251 C252 C253 N109 -171(3) . . . . ? C253 N109 C254 C255 -134(2) . . . . ? Zn2 N109 C254 C255 61(2) . . . . ? C253 N109 C254 C259 52(3) . . . . ? Zn2 N109 C254 C259 -113.6(18) . . . . ? N109 C254 C255 C256 -178.8(18) . . . . ? C259 C254 C255 C256 -5(3) . . . . ? C254 C255 C256 C257 3(3) . . . . ? C255 C256 C257 C258 3(3) . . . . ? C255 C256 C257 S8 -179.2(16) . . . . ? C310 S8 C257 C258 -8(2) . . . . ? C310 S8 C257 C256 174.3(17) . . . . ? C256 C257 C258 C259 -7(4) . . . . ? S8 C257 C258 C259 175.3(19) . . . . ? C257 C258 C259 C254 5(4) . . . . ? C255 C254 C259 C258 1(3) . . . . ? N109 C254 C259 C258 175(2) . . . . ? C265 N110 C261 C262 2.5(19) . . . . ? Zn1 N110 C261 C262 -177.2(16) . . . . ? N110 C261 C262 C263 0(2) . . . . ? C261 C262 C263 C264 1(4) . . . . ? C262 C263 C264 C269 -173(3) . . . . ? C262 C263 C264 C265 -5(4) . . . . ? C261 N110 C265 C264 -6(3) . . . . ? Zn1 N110 C265 C264 173.3(19) . . . . ? C261 N110 C265 C266 176.3(18) . . . . ? Zn1 N110 C265 C266 -4(2) . . . . ? C263 C264 C265 N110 7(4) . . . . ? C269 C264 C265 N110 176(2) . . . . ? C263 C264 C265 C266 -175(2) . . . . ? C269 C264 C265 C266 -7(4) . . . . ? C272 N111 C266 C267 1(3) . . . . ? Zn1 N111 C266 C267 -177.8(15) . . . . ? C272 N111 C266 C265 179.9(18) . . . . ? Zn1 N111 C266 C265 1(2) . . . . ? N110 C265 C266 N111 2(3) . . . . ? C264 C265 C266 N111 -175(2) . . . . ? N110 C265 C266 C267 -179.2(19) . . . . ? C264 C265 C266 C267 3(3) . . . . ? N111 C266 C267 C270 -1(3) . . . . ? C265 C266 C267 C270 -179(2) . . . . ? N111 C266 C267 C268 179(2) . . . . ? C265 C266 C267 C268 0(3) . . . . ? C270 C267 C268 C269 179(3) . . . . ? C266 C267 C268 C269 -1(4) . . . . ? C267 C268 C269 C264 -2(5) . . . . ? C263 C264 C269 C268 174(3) . . . . ? C265 C264 C269 C268 6(4) . . . . ? C266 C267 C270 C271 -1(4) . . . . ? C268 C267 C270 C271 180(3) . . . . ? C267 C270 C271 C272 1(4) . . . . ? C266 N111 C272 C271 -1(3) . . . . ? Zn1 N111 C272 C271 178.4(16) . . . . ? C266 N111 C272 C273 173.4(17) . . . . ? Zn1 N111 C272 C273 -8(2) . . . . ? C270 C271 C272 N111 -1(4) . . . . ? C270 C271 C272 C273 -174(2) . . . . ? C274 N112 C273 C272 -169.5(17) . . . . ? Zn1 N112 C273 C272 -3(2) . . . . ? N111 C272 C273 N112 7(3) . . . . ? C271 C272 C273 N112 -179(2) . . . . ? C273 N112 C274 C275 -151(2) . . . . ? Zn1 N112 C274 C275 44(2) . . . . ? C273 N112 C274 C279 35(3) . . . . ? Zn1 N112 C274 C279 -130.4(16) . . . . ? C279 C274 C275 C276 -6(3) . . . . ? N112 C274 C275 C276 178.8(19) . . . . ? C274 C275 C276 C277 8(3) . . . . ? C275 C276 C277 C278 -3(4) . . . . ? C275 C276 C277 S9 179.8(18) . . . . ? C313 S9 C277 C276 -174.3(19) . . . . ? C313 S9 C277 C278 9(2) . . . . ? C276 C277 C278 C279 -3(4) . . . . ? S9 C277 C278 C279 173.8(18) . . . . ? C277 C278 C279 C274 5(3) . . . . ? C275 C274 C279 C278 0(3) . . . . ? N112 C274 C279 C278 174.9(19) . . . . ? C285 N113 C281 C282 1(4) . . . . ? Zn5 N113 C281 C282 -178.2(18) . . . . ? N113 C281 C282 C283 6(4) . . . . ? C281 C282 C283 C284 -9(5) . . . . ? C282 C283 C284 C289 -179(3) . . . . ? C282 C283 C284 C285 4(5) . . . . ? C281 N113 C285 C284 -6(4) . . . . ? Zn5 N113 C285 C284 174(2) . . . . ? C281 N113 C285 C286 -178(2) . . . . ? Zn5 N113 C285 C286 1(3) . . . . ? C283 C284 C285 N113 3(4) . . . . ? C289 C284 C285 N113 -174(3) . . . . ? C283 C284 C285 C286 176(3) . . . . ? C289 C284 C285 C286 -2(4) . . . . ? C292 N114 C286 C287 0(4) . . . . ? Zn5 N114 C286 C287 -175.2(18) . . . . ? C292 N114 C286 C285 -174(2) . . . . ? Zn5 N114 C286 C285 10(3) . . . . ? N113 C285 C286 N114 -7(4) . . . . ? C284 C285 C286 N114 180(2) . . . . ? N113 C285 C286 C287 178(2) . . . . ? C284 C285 C286 C287 5(4) . . . . ? N114 C286 C287 C290 -1(4) . . . . ? C285 C286 C287 C290 173(2) . . . . ? N114 C286 C287 C288 -179(2) . . . . ? C285 C286 C287 C288 -5(4) . . . . ? C286 C287 C288 C289 1(4) . . . . ? C290 C287 C288 C289 -177(3) . . . . ? C287 C288 C289 C284 2(5) . . . . ? C283 C284 C289 C288 -179(3) . . . . ? C285 C284 C289 C288 -2(5) . . . . ? C286 C287 C290 C291 4(4) . . . . ? C288 C287 C290 C291 -178(2) . . . . ? C287 C290 C291 C292 -5(4) . . . . ? C286 N114 C292 C291 -2(4) . . . . ? Zn5 N114 C292 C291 173.2(19) . . . . ? C286 N114 C292 C293 177.1(19) . . . . ? Zn5 N114 C292 C293 -8(3) . . . . ? C290 C291 C292 N114 5(4) . . . . ? C290 C291 C292 C293 -174(2) . . . . ? C294 N115 C293 C292 -166.2(18) . . . . ? Zn5 N115 C293 C292 -1(3) . . . . ? N114 C292 C293 N115 5(3) . . . . ? C291 C292 C293 N115 -175(2) . . . . ? C293 N115 C294 C295 -144(2) . . . . ? Zn5 N115 C294 C295 53(2) . . . . ? C293 N115 C294 C299 36(3) . . . . ? Zn5 N115 C294 C299 -127.7(17) . . . . ? C299 C294 C295 C296 2(3) . . . . ? N115 C294 C295 C296 -178(2) . . . . ? C294 C295 C296 C297 2(4) . . . . ? C295 C296 C297 C298 -3(4) . . . . ? C295 C296 C297 S10 -176.6(17) . . . . ? C301 S10 C297 C296 -170.5(18) . . . . ? C301 S10 C297 C298 16(2) . . . . ? C296 C297 C298 C299 0(3) . . . . ? S10 C297 C298 C299 173.7(16) . . . . ? C297 C298 C299 C294 3(3) . . . . ? C295 C294 C299 C298 -4(3) . . . . ? N115 C294 C299 C298 176.0(18) . . . . ? C297 S10 C301 C315 -126(2) . . . . ? C297 S10 C301 C302 62(2) . . . . ? C315 C301 C302 C316 6(3) . . . . ? S10 C301 C302 C316 177.8(17) . . . . ? C315 C301 C302 C303 -163(2) . . . . ? S10 C301 C302 C303 9(3) . . . . ? C316 C302 C303 C304 -14(3) . . . . ? C301 C302 C303 C304 155(2) . . . . ? C302 C303 C304 C305 5(3) . . . . ? C302 C303 C304 S6 -168.4(16) . . . . ? C217 S6 C304 C303 -138.1(16) . . . . ? C217 S6 C304 C305 48.5(18) . . . . ? C303 C304 C305 C317 6(3) . . . . ? S6 C304 C305 C317 178.6(15) . . . . ? C303 C304 C305 C306 -155(2) . . . . ? S6 C304 C305 C306 18(3) . . . . ? C317 C305 C306 C307 -5(3) . . . . ? C304 C305 C306 C307 154.9(19) . . . . ? C305 C306 C307 C308 -1(3) . . . . ? C305 C306 C307 S7 -173.4(15) . . . . ? C237 S7 C307 C306 -140.5(16) . . . . ? C237 S7 C307 C308 47.8(19) . . . . ? C306 C307 C308 C318 8(3) . . . . ? S7 C307 C308 C318 179.5(17) . . . . ? C306 C307 C308 C309 -155(2) . . . . ? S7 C307 C308 C309 16(3) . . . . ? C318 C308 C309 C310 -7(3) . . . . ? C307 C308 C309 C310 157(2) . . . . ? C308 C309 C310 C311 -6(3) . . . . ? C308 C309 C310 S8 -172.5(16) . . . . ? C257 S8 C310 C309 -122.5(18) . . . . ? C257 S8 C310 C311 71(2) . . . . ? C309 C310 C311 C312 -158(3) . . . . ? S8 C310 C311 C312 8(4) . . . . ? C309 C310 C311 C319 17(3) . . . . ? S8 C310 C311 C319 -176.7(17) . . . . ? C319 C311 C312 C313 -13(4) . . . . ? C310 C311 C312 C313 163(3) . . . . ? C311 C312 C313 C314 -3(4) . . . . ? C311 C312 C313 S9 -165(2) . . . . ? C277 S9 C313 C312 -135(2) . . . . ? C277 S9 C313 C314 64(2) . . . . ? C312 C313 C314 C320 16(4) . . . . ? S9 C313 C314 C320 177.2(19) . . . . ? C312 C313 C314 C315 -156(3) . . . . ? S9 C313 C314 C315 5(4) . . . . ? C320 C314 C315 C301 -16(4) . . . . ? C313 C314 C315 C301 156(2) . . . . ? C302 C301 C315 C314 6(4) . . . . ? S10 C301 C315 C314 -166(2) . . . . ? C303 C302 C316 C320 163(2) . . . . ? C301 C302 C316 C320 -8(3) . . . . ? C303 C302 C316 C317 12(3) . . . . ? C301 C302 C316 C317 -158.1(19) . . . . ? C306 C305 C317 C318 6(3) . . . . ? C304 C305 C317 C318 -156(2) . . . . ? C306 C305 C317 C316 155.4(18) . . . . ? C304 C305 C317 C316 -7(3) . . . . ? C302 C316 C317 C305 -2(3) . . . . ? C320 C316 C317 C305 -155.7(19) . . . . ? C302 C316 C317 C318 152(2) . . . . ? C320 C316 C317 C318 -2(2) . . . . ? C309 C308 C318 C317 157.5(19) . . . . ? C307 C308 C318 C317 -8(3) . . . . ? C309 C308 C318 C319 8(3) . . . . ? C307 C308 C318 C319 -157(2) . . . . ? C305 C317 C318 C308 0(3) . . . . ? C316 C317 C318 C308 -152(2) . . . . ? C305 C317 C318 C319 155(2) . . . . ? C316 C317 C318 C319 2(2) . . . . ? C308 C318 C319 C320 151(2) . . . . ? C317 C318 C319 C320 -2(3) . . . . ? C308 C318 C319 C311 4(4) . . . . ? C317 C318 C319 C311 -148(2) . . . . ? C312 C311 C319 C318 160(2) . . . . ? C310 C311 C319 C318 -17(3) . . . . ? C312 C311 C319 C320 16(3) . . . . ? C310 C311 C319 C320 -161(2) . . . . ? C315 C314 C320 C319 160(2) . . . . ? C313 C314 C320 C319 -13(4) . . . . ? C315 C314 C320 C316 14(4) . . . . ? C313 C314 C320 C316 -159(2) . . . . ? C318 C319 C320 C314 -150(2) . . . . ? C311 C319 C320 C314 -3(4) . . . . ? C318 C319 C320 C316 1(3) . . . . ? C311 C319 C320 C316 148(2) . . . . ? C302 C316 C320 C314 -2(4) . . . . ? C317 C316 C320 C314 152(2) . . . . ? C302 C316 C320 C319 -153(2) . . . . ? C317 C316 C320 C319 1(2) . . . . ? B7 B1 B3 B8 36.3(15) . . . . ? B4 B1 B3 B8 -102.9(18) . . . . ? B6 B1 B3 B8 -6(2) . . . . ? B5 B1 B3 B8 -68.0(18) . . . . ? B7 B1 B3 B4 139.2(17) . . . . ? B6 B1 B3 B4 96.5(17) . . . . ? B5 B1 B3 B4 34.9(14) . . . . ? B7 B1 B3 B9 103.4(17) . . . . ? B4 B1 B3 B9 -35.8(15) . . . . ? B6 B1 B3 B9 60.7(19) . . . . ? B5 B1 B3 B9 -0.9(19) . . . . ? B4 B1 B3 B7 -139.2(17) . . . . ? B6 B1 B3 B7 -42.8(14) . . . . ? B5 B1 B3 B7 -104.3(16) . . . . ? B8 B3 B4 B10 -1(2) . . . . ? B1 B3 B4 B10 -102.0(17) . . . . ? B9 B3 B4 B10 38.5(15) . . . . ? B7 B3 B4 B10 -65.8(19) . . . . ? B8 B3 B4 B9 -39.6(15) . . . . ? B1 B3 B4 B9 -140.5(17) . . . . ? B7 B3 B4 B9 -104.3(17) . . . . ? B8 B3 B4 B5 62(2) . . . . ? B1 B3 B4 B5 -38.8(15) . . . . ? B9 B3 B4 B5 101.7(18) . . . . ? B7 B3 B4 B5 -3(2) . . . . ? B8 B3 B4 B1 100.9(17) . . . . ? B9 B3 B4 B1 140.5(17) . . . . ? B7 B3 B4 B1 36.2(15) . . . . ? B7 B1 B4 B10 63(2) . . . . ? B3 B1 B4 B10 101.1(18) . . . . ? B6 B1 B4 B10 -2(2) . . . . ? B5 B1 B4 B10 -38.0(15) . . . . ? B7 B1 B4 B9 -2(2) . . . . ? B3 B1 B4 B9 35.8(15) . . . . ? B6 B1 B4 B9 -66.9(18) . . . . ? B5 B1 B4 B9 -103.3(18) . . . . ? B7 B1 B4 B3 -37.7(15) . . . . ? B6 B1 B4 B3 -102.7(16) . . . . ? B5 B1 B4 B3 -139.1(17) . . . . ? B7 B1 B4 B5 101.4(17) . . . . ? B3 B1 B4 B5 139.1(17) . . . . ? B6 B1 B4 B5 36.4(14) . . . . ? B9 B4 B5 B10 -35.7(15) . . . . ? B3 B4 B5 B10 -100.7(18) . . . . ? B1 B4 B5 B10 -137.4(17) . . . . ? B10 B4 B5 B11 41.6(14) . . . . ? B9 B4 B5 B11 6(2) . . . . ? B3 B4 B5 B11 -59.1(19) . . . . ? B1 B4 B5 B11 -95.8(15) . . . . ? B10 B4 B5 B6 100.6(16) . . . . ? B9 B4 B5 B6 64.9(18) . . . . ? B3 B4 B5 B6 0(2) . . . . ? B1 B4 B5 B6 -36.9(14) . . . . ? B10 B4 B5 B1 137.4(17) . . . . ? B9 B4 B5 B1 101.7(17) . . . . ? B3 B4 B5 B1 36.7(15) . . . . ? B7 B1 B5 B10 -65.0(18) . . . . ? B3 B1 B5 B10 0.4(19) . . . . ? B4 B1 B5 B10 36.3(14) . . . . ? B6 B1 B5 B10 -101.4(16) . . . . ? B7 B1 B5 B4 -101.3(17) . . . . ? B3 B1 B5 B4 -36.0(14) . . . . ? B6 B1 B5 B4 -137.7(16) . . . . ? B7 B1 B5 B11 -1.5(18) . . . . ? B3 B1 B5 B11 63.9(17) . . . . ? B4 B1 B5 B11 99.8(15) . . . . ? B6 B1 B5 B11 -37.9(13) . . . . ? B7 B1 B5 B6 36.4(14) . . . . ? B3 B1 B5 B6 101.7(16) . . . . ? B4 B1 B5 B6 137.7(16) . . . . ? B10 B5 B6 B12 0(2) . . . . ? B4 B5 B6 B12 -60.9(18) . . . . ? B11 B5 B6 B12 36.3(14) . . . . ? B1 B5 B6 B12 -97.8(16) . . . . ? B10 B5 B6 B11 -36.7(16) . . . . ? B4 B5 B6 B11 -97.3(16) . . . . ? B1 B5 B6 B11 -134.1(16) . . . . ? B10 B5 B6 B1 97.4(17) . . . . ? B4 B5 B6 B1 36.9(14) . . . . ? B11 B5 B6 B1 134.1(16) . . . . ? B10 B5 B6 B7 63.4(19) . . . . ? B4 B5 B6 B7 2.9(19) . . . . ? B11 B5 B6 B7 100.1(16) . . . . ? B1 B5 B6 B7 -34.0(13) . . . . ? B7 B1 B6 B12 -40.2(14) . . . . ? B3 B1 B6 B12 2.5(19) . . . . ? B4 B1 B6 B12 64.8(17) . . . . ? B5 B1 B6 B12 100.6(15) . . . . ? B7 B1 B6 B11 -99.1(16) . . . . ? B3 B1 B6 B11 -56.4(19) . . . . ? B4 B1 B6 B11 5.9(19) . . . . ? B5 B1 B6 B11 41.7(14) . . . . ? B7 B1 B6 B5 -140.8(16) . . . . ? B3 B1 B6 B5 -98.1(16) . . . . ? B4 B1 B6 B5 -35.8(13) . . . . ? B3 B1 B6 B7 42.7(14) . . . . ? B4 B1 B6 B7 105.0(16) . . . . ? B5 B1 B6 B7 140.8(16) . . . . ? B3 B1 B7 B8 -34.6(15) . . . . ? B4 B1 B7 B8 2(2) . . . . ? B6 B1 B7 B8 98.4(16) . . . . ? B5 B1 B7 B8 63.4(18) . . . . ? B3 B1 B7 B12 -95.4(16) . . . . ? B4 B1 B7 B12 -58.6(18) . . . . ? B6 B1 B7 B12 37.6(13) . . . . ? B5 B1 B7 B12 2.6(18) . . . . ? B4 B1 B7 B3 36.8(15) . . . . ? B6 B1 B7 B3 133.0(16) . . . . ? B5 B1 B7 B3 98.0(17) . . . . ? B3 B1 B7 B6 -133.0(16) . . . . ? B4 B1 B7 B6 -96.2(17) . . . . ? B5 B1 B7 B6 -35.0(13) . . . . ? B8 B3 B7 B1 -139.9(18) . . . . ? B4 B3 B7 B1 -37.4(15) . . . . ? B9 B3 B7 B1 -101.3(18) . . . . ? B1 B3 B7 B8 139.9(18) . . . . ? B4 B3 B7 B8 102.5(18) . . . . ? B9 B3 B7 B8 38.6(15) . . . . ? B8 B3 B7 B12 -40.9(14) . . . . ? B1 B3 B7 B12 99.0(16) . . . . ? B4 B3 B7 B12 61.6(18) . . . . ? B9 B3 B7 B12 -2.3(19) . . . . ? B8 B3 B7 B6 -98.3(16) . . . . ? B1 B3 B7 B6 41.6(14) . . . . ? B4 B3 B7 B6 4(2) . . . . ? B9 B3 B7 B6 -59.7(18) . . . . ? B12 B6 B7 B1 134.1(16) . . . . ? B11 B6 B7 B1 101.3(16) . . . . ? B5 B6 B7 B1 36.3(14) . . . . ? B12 B6 B7 B8 33.4(13) . . . . ? B11 B6 B7 B8 0.6(18) . . . . ? B5 B6 B7 B8 -64.4(17) . . . . ? B1 B6 B7 B8 -100.7(16) . . . . ? B11 B6 B7 B12 -32.7(14) . . . . ? B5 B6 B7 B12 -97.8(16) . . . . ? B1 B6 B7 B12 -134.1(16) . . . . ? B12 B6 B7 B3 93.4(16) . . . . ? B11 B6 B7 B3 60.6(18) . . . . ? B5 B6 B7 B3 -4.4(19) . . . . ? B1 B6 B7 B3 -40.7(14) . . . . ? B1 B3 B8 B12 8(2) . . . . ? B4 B3 B8 B12 -58.0(19) . . . . ? B9 B3 B8 B12 -96.1(16) . . . . ? B7 B3 B8 B12 43.1(14) . . . . ? B1 B3 B8 B2 66.3(18) . . . . ? B4 B3 B8 B2 0.7(19) . . . . ? B9 B3 B8 B2 -37.4(14) . . . . ? B7 B3 B8 B2 101.8(16) . . . . ? B1 B3 B8 B7 -35.5(15) . . . . ? B4 B3 B8 B7 -101.1(17) . . . . ? B9 B3 B8 B7 -139.3(16) . . . . ? B1 B3 B8 B9 103.7(18) . . . . ? B4 B3 B8 B9 38.1(14) . . . . ? B7 B3 B8 B9 139.3(16) . . . . ? B12 B2 B8 B3 -99.5(16) . . . . ? B11 B2 B8 B3 -66.9(18) . . . . ? B9 B2 B8 B3 38.7(14) . . . . ? B10 B2 B8 B3 -0.2(19) . . . . ? B11 B2 B8 B12 32.6(14) . . . . ? B9 B2 B8 B12 138.1(17) . . . . ? B10 B2 B8 B12 99.3(17) . . . . ? B12 B2 B8 B7 -35.2(14) . . . . ? B11 B2 B8 B7 -3(2) . . . . ? B9 B2 B8 B7 103.0(16) . . . . ? B10 B2 B8 B7 64.1(18) . . . . ? B12 B2 B8 B9 -138.1(17) . . . . ? B11 B2 B8 B9 -105.6(17) . . . . ? B10 B2 B8 B9 -38.8(14) . . . . ? B1 B7 B8 B3 35.3(15) . . . . ? B12 B7 B8 B3 131.2(17) . . . . ? B6 B7 B8 B3 99.0(16) . . . . ? B1 B7 B8 B12 -95.9(17) . . . . ? B3 B7 B8 B12 -131.2(17) . . . . ? B6 B7 B8 B12 -32.2(13) . . . . ? B1 B7 B8 B2 -62.6(18) . . . . ? B12 B7 B8 B2 33.3(14) . . . . ? B3 B7 B8 B2 -97.9(17) . . . . ? B6 B7 B8 B2 1.1(18) . . . . ? B1 B7 B8 B9 -2(2) . . . . ? B12 B7 B8 B9 94.2(17) . . . . ? B3 B7 B8 B9 -37.0(15) . . . . ? B6 B7 B8 B9 62.1(18) . . . . ? B12 B2 B9 B10 -98.1(17) . . . . ? B11 B2 B9 B10 -35.3(16) . . . . ? B8 B2 B9 B10 -136.8(16) . . . . ? B12 B2 B9 B4 -60(2) . . . . ? B11 B2 B9 B4 2(2) . . . . ? B8 B2 B9 B4 -99.0(16) . . . . ? B10 B2 B9 B4 37.8(14) . . . . ? B12 B2 B9 B3 2(2) . . . . ? B11 B2 B9 B3 64(2) . . . . ? B8 B2 B9 B3 -37.1(14) . . . . ? B10 B2 B9 B3 99.7(16) . . . . ? B12 B2 B9 B8 38.7(15) . . . . ? B11 B2 B9 B8 101.5(18) . . . . ? B10 B2 B9 B8 136.8(16) . . . . ? B10 B4 B9 B2 -40.1(15) . . . . ? B3 B4 B9 B2 97.8(17) . . . . ? B5 B4 B9 B2 -5(2) . . . . ? B1 B4 B9 B2 63(2) . . . . ? B3 B4 B9 B10 137.9(17) . . . . ? B5 B4 B9 B10 34.8(15) . . . . ? B1 B4 B9 B10 102.8(18) . . . . ? B10 B4 B9 B3 -137.9(17) . . . . ? B5 B4 B9 B3 -103.1(17) . . . . ? B1 B4 B9 B3 -35.0(15) . . . . ? B10 B4 B9 B8 -102.0(16) . . . . ? B3 B4 B9 B8 35.9(14) . . . . ? B5 B4 B9 B8 -67.2(19) . . . . ? B1 B4 B9 B8 1(2) . . . . ? B8 B3 B9 B2 38.3(14) . . . . ? B1 B3 B9 B2 -62.8(18) . . . . ? B4 B3 B9 B2 -99.3(17) . . . . ? B7 B3 B9 B2 1(2) . . . . ? B8 B3 B9 B10 102.1(16) . . . . ? B1 B3 B9 B10 1(2) . . . . ? B4 B3 B9 B10 -35.5(14) . . . . ? B7 B3 B9 B10 64.4(18) . . . . ? B8 B3 B9 B4 137.6(17) . . . . ? B1 B3 B9 B4 36.6(15) . . . . ? B7 B3 B9 B4 99.9(17) . . . . ? B1 B3 B9 B8 -101.1(17) . . . . ? B4 B3 B9 B8 -137.6(17) . . . . ? B7 B3 B9 B8 -37.7(14) . . . . ? B3 B8 B9 B2 -135.8(17) . . . . ? B12 B8 B9 B2 -34.8(14) . . . . ? B7 B8 B9 B2 -98.2(17) . . . . ? B3 B8 B9 B10 -96.5(17) . . . . ? B12 B8 B9 B10 4.5(19) . . . . ? B2 B8 B9 B10 39.3(15) . . . . ? B7 B8 B9 B10 -59(2) . . . . ? B3 B8 B9 B4 -37.1(15) . . . . ? B12 B8 B9 B4 63.9(18) . . . . ? B2 B8 B9 B4 98.7(17) . . . . ? B7 B8 B9 B4 1(2) . . . . ? B12 B8 B9 B3 101.0(16) . . . . ? B2 B8 B9 B3 135.8(17) . . . . ? B7 B8 B9 B3 37.6(15) . . . . ? B9 B4 B10 B5 141.2(16) . . . . ? B3 B4 B10 B5 102.9(17) . . . . ? B1 B4 B10 B5 40.2(15) . . . . ? B3 B4 B10 B9 -38.3(15) . . . . ? B5 B4 B10 B9 -141.2(16) . . . . ? B1 B4 B10 B9 -101.0(17) . . . . ? B9 B4 B10 B2 39.1(14) . . . . ? B3 B4 B10 B2 1(2) . . . . ? B5 B4 B10 B2 -102.1(16) . . . . ? B1 B4 B10 B2 -61.9(19) . . . . ? B9 B4 B10 B11 97.9(17) . . . . ? B3 B4 B10 B11 60(2) . . . . ? B5 B4 B10 B11 -43.3(15) . . . . ? B1 B4 B10 B11 -3(2) . . . . ? B11 B5 B10 B4 -133.0(17) . . . . ? B6 B5 B10 B4 -98.4(17) . . . . ? B1 B5 B10 B4 -36.9(14) . . . . ? B4 B5 B10 B9 37.2(15) . . . . ? B11 B5 B10 B9 -95.9(17) . . . . ? B6 B5 B10 B9 -61(2) . . . . ? B1 B5 B10 B9 0(2) . . . . ? B4 B5 B10 B2 100.2(18) . . . . ? B11 B5 B10 B2 -32.9(15) . . . . ? B6 B5 B10 B2 2(2) . . . . ? B1 B5 B10 B2 63.3(19) . . . . ? B4 B5 B10 B11 133.0(17) . . . . ? B6 B5 B10 B11 34.6(15) . . . . ? B1 B5 B10 B11 96.2(16) . . . . ? B2 B9 B10 B4 135.0(17) . . . . ? B3 B9 B10 B4 36.9(14) . . . . ? B8 B9 B10 B4 96.6(16) . . . . ? B2 B9 B10 B5 97.3(18) . . . . ? B4 B9 B10 B5 -37.7(16) . . . . ? B3 B9 B10 B5 -1(2) . . . . ? B8 B9 B10 B5 59(2) . . . . ? B4 B9 B10 B2 -135.0(17) . . . . ? B3 B9 B10 B2 -98.1(16) . . . . ? B8 B9 B10 B2 -38.4(14) . . . . ? B2 B9 B10 B11 31.2(14) . . . . ? B4 B9 B10 B11 -103.8(17) . . . . ? B3 B9 B10 B11 -67.0(18) . . . . ? B8 B9 B10 B11 -7(2) . . . . ? B12 B2 B10 B4 64.1(19) . . . . ? B11 B2 B10 B4 102.2(17) . . . . ? B9 B2 B10 B4 -40.7(15) . . . . ? B8 B2 B10 B4 0(2) . . . . ? B12 B2 B10 B5 -3(2) . . . . ? B11 B2 B10 B5 35.5(16) . . . . ? B9 B2 B10 B5 -107.3(19) . . . . ? B8 B2 B10 B5 -67(2) . . . . ? B12 B2 B10 B9 104.8(18) . . . . ? B11 B2 B10 B9 142.9(18) . . . . ? B8 B2 B10 B9 40.2(15) . . . . ? B12 B2 B10 B11 -38.1(15) . . . . ? B9 B2 B10 B11 -142.9(18) . . . . ? B8 B2 B10 B11 -102.7(17) . . . . ? B9 B2 B11 B12 -101.6(19) . . . . ? B8 B2 B11 B12 -33.8(15) . . . . ? B10 B2 B11 B12 -135.9(18) . . . . ? B12 B2 B11 B6 36.8(15) . . . . ? B9 B2 B11 B6 -65(2) . . . . ? B8 B2 B11 B6 3(2) . . . . ? B10 B2 B11 B6 -99.1(17) . . . . ? B12 B2 B11 B10 135.9(18) . . . . ? B9 B2 B11 B10 34.3(16) . . . . ? B8 B2 B11 B10 102.2(17) . . . . ? B12 B2 B11 B5 102.8(17) . . . . ? B9 B2 B11 B5 1(2) . . . . ? B8 B2 B11 B5 69.1(18) . . . . ? B10 B2 B11 B5 -33.1(15) . . . . ? B5 B6 B11 B12 136.8(17) . . . . ? B1 B6 B11 B12 94.6(16) . . . . ? B7 B6 B11 B12 34.4(14) . . . . ? B12 B6 B11 B2 -36.7(15) . . . . ? B5 B6 B11 B2 100.1(17) . . . . ? B1 B6 B11 B2 57.9(19) . . . . ? B7 B6 B11 B2 -2(2) . . . . ? B12 B6 B11 B10 -102.4(17) . . . . ? B5 B6 B11 B10 34.4(14) . . . . ? B1 B6 B11 B10 -8(2) . . . . ? B7 B6 B11 B10 -68.0(17) . . . . ? B12 B6 B11 B5 -136.8(17) . . . . ? B1 B6 B11 B5 -42.2(14) . . . . ? B7 B6 B11 B5 -102.4(16) . . . . ? B4 B10 B11 B12 -58(2) . . . . ? B5 B10 B11 B12 -101.4(18) . . . . ? B9 B10 B11 B12 8(2) . . . . ? B2 B10 B11 B12 39.9(15) . . . . ? B4 B10 B11 B2 -97.6(18) . . . . ? B5 B10 B11 B2 -141.3(18) . . . . ? B9 B10 B11 B2 -32.4(15) . . . . ? B4 B10 B11 B6 7(2) . . . . ? B5 B10 B11 B6 -36.9(15) . . . . ? B9 B10 B11 B6 72.1(18) . . . . ? B2 B10 B11 B6 104.5(18) . . . . ? B4 B10 B11 B5 43.8(15) . . . . ? B9 B10 B11 B5 109.0(18) . . . . ? B2 B10 B11 B5 141.3(18) . . . . ? B10 B5 B11 B12 100.0(18) . . . . ? B4 B5 B11 B12 60.3(18) . . . . ? B6 B5 B11 B12 -39.5(14) . . . . ? B1 B5 B11 B12 -0.5(19) . . . . ? B10 B5 B11 B2 35.4(16) . . . . ? B4 B5 B11 B2 -4(2) . . . . ? B6 B5 B11 B2 -104.1(17) . . . . ? B1 B5 B11 B2 -65.1(17) . . . . ? B10 B5 B11 B6 139.5(17) . . . . ? B4 B5 B11 B6 99.8(16) . . . . ? B1 B5 B11 B6 39.0(13) . . . . ? B4 B5 B11 B10 -39.7(14) . . . . ? B6 B5 B11 B10 -139.5(18) . . . . ? B1 B5 B11 B10 -100.5(16) . . . . ? B6 B11 B12 B2 -140.1(17) . . . . ? B10 B11 B12 B2 -40.4(15) . . . . ? B5 B11 B12 B2 -100.2(17) . . . . ? B2 B11 B12 B6 140.1(17) . . . . ? B10 B11 B12 B6 99.7(17) . . . . ? B5 B11 B12 B6 39.9(14) . . . . ? B2 B11 B12 B8 35.4(16) . . . . ? B6 B11 B12 B8 -104.6(18) . . . . ? B10 B11 B12 B8 -5(2) . . . . ? B5 B11 B12 B8 -64.8(19) . . . . ? B2 B11 B12 B7 102.5(18) . . . . ? B6 B11 B12 B7 -37.6(15) . . . . ? B10 B11 B12 B7 62(2) . . . . ? B5 B11 B12 B7 2(2) . . . . ? B9 B2 B12 B11 103.7(18) . . . . ? B8 B2 B12 B11 143.3(17) . . . . ? B10 B2 B12 B11 40.2(16) . . . . ? B11 B2 B12 B6 -37.8(16) . . . . ? B9 B2 B12 B6 66(2) . . . . ? B8 B2 B12 B6 105.4(18) . . . . ? B10 B2 B12 B6 2(2) . . . . ? B11 B2 B12 B8 -143.3(17) . . . . ? B9 B2 B12 B8 -39.5(15) . . . . ? B10 B2 B12 B8 -103.1(17) . . . . ? B11 B2 B12 B7 -107.0(18) . . . . ? B9 B2 B12 B7 -3(2) . . . . ? B8 B2 B12 B7 36.2(15) . . . . ? B10 B2 B12 B7 -67(2) . . . . ? B5 B6 B12 B11 -38.6(15) . . . . ? B1 B6 B12 B11 -103.5(16) . . . . ? B7 B6 B12 B11 -141.8(16) . . . . ? B11 B6 B12 B2 37.3(16) . . . . ? B5 B6 B12 B2 -1(2) . . . . ? B1 B6 B12 B2 -66.1(19) . . . . ? B7 B6 B12 B2 -104.4(18) . . . . ? B11 B6 B12 B8 105.7(18) . . . . ? B5 B6 B12 B8 67.1(19) . . . . ? B1 B6 B12 B8 2(2) . . . . ? B7 B6 B12 B8 -36.0(15) . . . . ? B11 B6 B12 B7 141.8(16) . . . . ? B5 B6 B12 B7 103.1(16) . . . . ? B1 B6 B12 B7 38.3(13) . . . . ? B3 B8 B12 B11 63(2) . . . . ? B2 B8 B12 B11 -35.0(16) . . . . ? B7 B8 B12 B11 106.0(18) . . . . ? B9 B8 B12 B11 0(2) . . . . ? B3 B8 B12 B2 97.5(17) . . . . ? B7 B8 B12 B2 141.0(16) . . . . ? B9 B8 B12 B2 35.3(14) . . . . ? B3 B8 B12 B6 -6(2) . . . . ? B2 B8 B12 B6 -103.7(18) . . . . ? B7 B8 B12 B6 37.2(15) . . . . ? B9 B8 B12 B6 -68.4(18) . . . . ? B3 B8 B12 B7 -43.5(14) . . . . ? B2 B8 B12 B7 -141.0(16) . . . . ? B9 B8 B12 B7 -105.7(15) . . . . ? B1 B7 B12 B11 -3(2) . . . . ? B8 B7 B12 B11 -104.4(18) . . . . ? B3 B7 B12 B11 -64.0(19) . . . . ? B6 B7 B12 B11 37.1(15) . . . . ? B1 B7 B12 B2 64.2(19) . . . . ? B8 B7 B12 B2 -37.1(15) . . . . ? B3 B7 B12 B2 3(2) . . . . ? B6 B7 B12 B2 104.5(18) . . . . ? B1 B7 B12 B6 -40.3(14) . . . . ? B8 B7 B12 B6 -141.5(16) . . . . ? B3 B7 B12 B6 -101.1(15) . . . . ? B1 B7 B12 B8 101.3(16) . . . . ? B3 B7 B12 B8 40.4(13) . . . . ? B6 B7 B12 B8 141.5(16) . . . . ? B19 B13 B15 B20 36.3(16) . . . . ? B16 B13 B15 B20 -102.9(18) . . . . ? B18 B13 B15 B20 -7(2) . . . . ? B17 B13 B15 B20 -68.0(18) . . . . ? B19 B13 B15 B16 139.2(17) . . . . ? B18 B13 B15 B16 96.4(17) . . . . ? B17 B13 B15 B16 34.8(14) . . . . ? B19 B13 B15 B21 103.5(17) . . . . ? B16 B13 B15 B21 -35.6(15) . . . . ? B18 B13 B15 B21 60.7(19) . . . . ? B17 B13 B15 B21 -0.8(19) . . . . ? B16 B13 B15 B19 -139.2(17) . . . . ? B18 B13 B15 B19 -42.8(14) . . . . ? B17 B13 B15 B19 -104.3(16) . . . . ? B20 B15 B16 B22 -1(2) . . . . ? B13 B15 B16 B22 -101.9(17) . . . . ? B21 B15 B16 B22 38.7(15) . . . . ? B19 B15 B16 B22 -65.7(19) . . . . ? B20 B15 B16 B21 -39.5(15) . . . . ? B13 B15 B16 B21 -140.6(17) . . . . ? B19 B15 B16 B21 -104.3(17) . . . . ? B20 B15 B16 B17 62(2) . . . . ? B13 B15 B16 B17 -38.8(15) . . . . ? B21 B15 B16 B17 101.8(18) . . . . ? B19 B15 B16 B17 -3(2) . . . . ? B20 B15 B16 B13 101.1(17) . . . . ? B21 B15 B16 B13 140.6(17) . . . . ? B19 B15 B16 B13 36.3(15) . . . . ? B19 B13 B16 B22 63(2) . . . . ? B15 B13 B16 B22 101.3(18) . . . . ? B18 B13 B16 B22 -2(2) . . . . ? B17 B13 B16 B22 -37.9(15) . . . . ? B19 B13 B16 B21 -2(2) . . . . ? B15 B13 B16 B21 35.8(15) . . . . ? B18 B13 B16 B21 -67.0(18) . . . . ? B17 B13 B16 B21 -103.4(18) . . . . ? B19 B13 B16 B17 101.4(17) . . . . ? B15 B13 B16 B17 139.2(17) . . . . ? B18 B13 B16 B17 36.4(14) . . . . ? B19 B13 B16 B15 -37.8(16) . . . . ? B18 B13 B16 B15 -102.8(16) . . . . ? B17 B13 B16 B15 -139.2(17) . . . . ? B21 B16 B17 B22 -35.8(15) . . . . ? B15 B16 B17 B22 -100.9(18) . . . . ? B13 B16 B17 B22 -137.5(17) . . . . ? B22 B16 B17 B23 41.8(14) . . . . ? B21 B16 B17 B23 6(2) . . . . ? B15 B16 B17 B23 -59.1(19) . . . . ? B13 B16 B17 B23 -95.8(15) . . . . ? B22 B16 B17 B18 100.6(16) . . . . ? B21 B16 B17 B18 64.9(18) . . . . ? B15 B16 B17 B18 0(2) . . . . ? B13 B16 B17 B18 -36.9(14) . . . . ? B22 B16 B17 B13 137.5(17) . . . . ? B21 B16 B17 B13 101.8(17) . . . . ? B15 B16 B17 B13 36.6(15) . . . . ? B19 B13 B17 B22 -65.0(18) . . . . ? B15 B13 B17 B22 0.3(19) . . . . ? B16 B13 B17 B22 36.3(14) . . . . ? B18 B13 B17 B22 -101.4(16) . . . . ? B19 B13 B17 B16 -101.2(17) . . . . ? B15 B13 B17 B16 -35.9(14) . . . . ? B18 B13 B17 B16 -137.7(16) . . . . ? B19 B13 B17 B23 -1.5(18) . . . . ? B15 B13 B17 B23 63.8(17) . . . . ? B16 B13 B17 B23 99.7(15) . . . . ? B18 B13 B17 B23 -37.9(12) . . . . ? B19 B13 B17 B18 36.4(14) . . . . ? B15 B13 B17 B18 101.7(16) . . . . ? B16 B13 B17 B18 137.7(16) . . . . ? B22 B17 B18 B24 0(2) . . . . ? B16 B17 B18 B24 -60.7(18) . . . . ? B23 B17 B18 B24 36.4(14) . . . . ? B13 B17 B18 B24 -97.6(16) . . . . ? B22 B17 B18 B23 -36.5(16) . . . . ? B16 B17 B18 B23 -97.1(16) . . . . ? B13 B17 B18 B23 -134.0(16) . . . . ? B22 B17 B18 B13 97.5(17) . . . . ? B16 B17 B18 B13 36.9(14) . . . . ? B23 B17 B18 B13 134.0(16) . . . . ? B22 B17 B18 B19 63.5(19) . . . . ? B16 B17 B18 B19 3.0(19) . . . . ? B23 B17 B18 B19 100.0(16) . . . . ? B13 B17 B18 B19 -34.0(13) . . . . ? B19 B13 B18 B24 -40.2(14) . . . . ? B15 B13 B18 B24 2.5(19) . . . . ? B16 B13 B18 B24 64.8(17) . . . . ? B17 B13 B18 B24 100.6(15) . . . . ? B19 B13 B18 B23 -98.9(16) . . . . ? B15 B13 B18 B23 -56.2(19) . . . . ? B16 B13 B18 B23 6.2(19) . . . . ? B17 B13 B18 B23 41.9(14) . . . . ? B19 B13 B18 B17 -140.8(15) . . . . ? B15 B13 B18 B17 -98.1(16) . . . . ? B16 B13 B18 B17 -35.8(13) . . . . ? B15 B13 B18 B19 42.7(14) . . . . ? B16 B13 B18 B19 105.0(16) . . . . ? B17 B13 B18 B19 140.8(15) . . . . ? B15 B13 B19 B20 -34.4(15) . . . . ? B16 B13 B19 B20 2(2) . . . . ? B18 B13 B19 B20 98.6(16) . . . . ? B17 B13 B19 B20 63.6(18) . . . . ? B15 B13 B19 B24 -95.3(16) . . . . ? B16 B13 B19 B24 -58.4(18) . . . . ? B18 B13 B19 B24 37.7(13) . . . . ? B17 B13 B19 B24 2.7(18) . . . . ? B16 B13 B19 B15 36.9(15) . . . . ? B18 B13 B19 B15 133.0(16) . . . . ? B17 B13 B19 B15 98.0(16) . . . . ? B15 B13 B19 B18 -133.0(16) . . . . ? B16 B13 B19 B18 -96.1(17) . . . . ? B17 B13 B19 B18 -35.0(13) . . . . ? B20 B15 B19 B13 -140.0(18) . . . . ? B16 B15 B19 B13 -37.4(15) . . . . ? B21 B15 B19 B13 -101.2(18) . . . . ? B13 B15 B19 B20 140.0(18) . . . . ? B16 B15 B19 B20 102.6(18) . . . . ? B21 B15 B19 B20 38.8(15) . . . . ? B20 B15 B19 B24 -41.0(14) . . . . ? B13 B15 B19 B24 99.0(16) . . . . ? B16 B15 B19 B24 61.6(18) . . . . ? B21 B15 B19 B24 -2.2(19) . . . . ? B20 B15 B19 B18 -98.4(16) . . . . ? B13 B15 B19 B18 41.7(14) . . . . ? B16 B15 B19 B18 4(2) . . . . ? B21 B15 B19 B18 -59.6(18) . . . . ? B24 B18 B19 B13 134.0(16) . . . . ? B23 B18 B19 B13 101.4(16) . . . . ? B17 B18 B19 B13 36.3(14) . . . . ? B24 B18 B19 B20 33.3(14) . . . . ? B23 B18 B19 B20 0.8(18) . . . . ? B17 B18 B19 B20 -64.4(17) . . . . ? B13 B18 B19 B20 -100.7(16) . . . . ? B23 B18 B19 B24 -32.5(13) . . . . ? B17 B18 B19 B24 -97.7(16) . . . . ? B13 B18 B19 B24 -134.0(16) . . . . ? B24 B18 B19 B15 93.2(16) . . . . ? B23 B18 B19 B15 60.7(17) . . . . ? B17 B18 B19 B15 -4.4(19) . . . . ? B13 B18 B19 B15 -40.7(13) . . . . ? B13 B15 B20 B24 8(2) . . . . ? B16 B15 B20 B24 -57.9(19) . . . . ? B21 B15 B20 B24 -95.9(16) . . . . ? B19 B15 B20 B24 43.2(14) . . . . ? B13 B15 B20 B14 66.3(18) . . . . ? B16 B15 B20 B14 0.6(19) . . . . ? B21 B15 B20 B14 -37.4(14) . . . . ? B19 B15 B20 B14 101.8(16) . . . . ? B13 B15 B20 B19 -35.5(15) . . . . ? B16 B15 B20 B19 -101.1(17) . . . . ? B21 B15 B20 B19 -139.1(16) . . . . ? B13 B15 B20 B21 103.7(18) . . . . ? B16 B15 B20 B21 38.0(14) . . . . ? B19 B15 B20 B21 139.1(16) . . . . ? B24 B14 B20 B15 -99.5(16) . . . . ? B23 B14 B20 B15 -67.0(18) . . . . ? B21 B14 B20 B15 38.7(14) . . . . ? B22 B14 B20 B15 -0.3(19) . . . . ? B23 B14 B20 B24 32.5(14) . . . . ? B21 B14 B20 B24 138.2(16) . . . . ? B22 B14 B20 B24 99.2(16) . . . . ? B24 B14 B20 B19 -35.1(14) . . . . ? B23 B14 B20 B19 -3(2) . . . . ? B21 B14 B20 B19 103.1(16) . . . . ? B22 B14 B20 B19 64.1(18) . . . . ? B24 B14 B20 B21 -138.2(16) . . . . ? B23 B14 B20 B21 -105.7(17) . . . . ? B22 B14 B20 B21 -39.0(14) . . . . ? B13 B19 B20 B15 35.2(15) . . . . ? B24 B19 B20 B15 131.1(17) . . . . ? B18 B19 B20 B15 99.0(16) . . . . ? B13 B19 B20 B24 -95.9(17) . . . . ? B15 B19 B20 B24 -131.1(17) . . . . ? B18 B19 B20 B24 -32.1(13) . . . . ? B13 B19 B20 B14 -62.8(18) . . . . ? B24 B19 B20 B14 33.2(14) . . . . ? B15 B19 B20 B14 -97.9(17) . . . . ? B18 B19 B20 B14 1.1(18) . . . . ? B13 B19 B20 B21 -2(2) . . . . ? B24 B19 B20 B21 93.9(17) . . . . ? B15 B19 B20 B21 -37.2(15) . . . . ? B18 B19 B20 B21 61.8(18) . . . . ? B24 B14 B21 B22 -98.0(17) . . . . ? B23 B14 B21 B22 -35.3(16) . . . . ? B20 B14 B21 B22 -136.6(16) . . . . ? B24 B14 B21 B16 -60(2) . . . . ? B23 B14 B21 B16 2(2) . . . . ? B20 B14 B21 B16 -98.9(16) . . . . ? B22 B14 B21 B16 37.7(14) . . . . ? B24 B14 B21 B15 2(2) . . . . ? B23 B14 B21 B15 64(2) . . . . ? B20 B14 B21 B15 -37.0(14) . . . . ? B22 B14 B21 B15 99.7(16) . . . . ? B24 B14 B21 B20 38.6(15) . . . . ? B23 B14 B21 B20 101.3(18) . . . . ? B22 B14 B21 B20 136.6(16) . . . . ? B22 B16 B21 B14 -40.1(15) . . . . ? B17 B16 B21 B14 -5(2) . . . . ? B15 B16 B21 B14 97.8(17) . . . . ? B13 B16 B21 B14 63(2) . . . . ? B17 B16 B21 B22 34.7(15) . . . . ? B15 B16 B21 B22 137.8(17) . . . . ? B13 B16 B21 B22 102.9(18) . . . . ? B22 B16 B21 B15 -137.8(17) . . . . ? B17 B16 B21 B15 -103.1(17) . . . . ? B13 B16 B21 B15 -34.9(15) . . . . ? B22 B16 B21 B20 -102.2(16) . . . . ? B17 B16 B21 B20 -67.4(19) . . . . ? B15 B16 B21 B20 35.7(14) . . . . ? B13 B16 B21 B20 1(2) . . . . ? B20 B15 B21 B14 38.4(14) . . . . ? B13 B15 B21 B14 -62.9(18) . . . . ? B16 B15 B21 B14 -99.4(17) . . . . ? B19 B15 B21 B14 0(2) . . . . ? B20 B15 B21 B22 102.2(16) . . . . ? B13 B15 B21 B22 1(2) . . . . ? B16 B15 B21 B22 -35.5(14) . . . . ? B19 B15 B21 B22 64.3(18) . . . . ? B20 B15 B21 B16 137.7(17) . . . . ? B13 B15 B21 B16 36.5(15) . . . . ? B19 B15 B21 B16 99.9(17) . . . . ? B13 B15 B21 B20 -101.3(17) . . . . ? B16 B15 B21 B20 -137.7(17) . . . . ? B19 B15 B21 B20 -37.9(14) . . . . ? B15 B20 B21 B14 -135.8(17) . . . . ? B24 B20 B21 B14 -34.7(14) . . . . ? B19 B20 B21 B14 -98.1(17) . . . . ? B15 B20 B21 B22 -96.4(17) . . . . ? B24 B20 B21 B22 4.8(19) . . . . ? B14 B20 B21 B22 39.5(15) . . . . ? B19 B20 B21 B22 -59(2) . . . . ? B15 B20 B21 B16 -37.0(15) . . . . ? B24 B20 B21 B16 64.2(18) . . . . ? B14 B20 B21 B16 98.9(17) . . . . ? B19 B20 B21 B16 1(2) . . . . ? B24 B20 B21 B15 101.2(16) . . . . ? B14 B20 B21 B15 135.8(17) . . . . ? B19 B20 B21 B15 37.8(15) . . . . ? B21 B16 B22 B17 141.2(16) . . . . ? B15 B16 B22 B17 102.9(17) . . . . ? B13 B16 B22 B17 40.1(15) . . . . ? B17 B16 B22 B21 -141.2(16) . . . . ? B15 B16 B22 B21 -38.4(15) . . . . ? B13 B16 B22 B21 -101.1(17) . . . . ? B21 B16 B22 B14 39.0(14) . . . . ? B17 B16 B22 B14 -102.2(16) . . . . ? B15 B16 B22 B14 1(2) . . . . ? B13 B16 B22 B14 -62.1(19) . . . . ? B21 B16 B22 B23 97.7(17) . . . . ? B17 B16 B22 B23 -43.6(14) . . . . ? B15 B16 B22 B23 59.3(19) . . . . ? B13 B16 B22 B23 -3(2) . . . . ? B23 B17 B22 B16 -132.8(17) . . . . ? B18 B17 B22 B16 -98.4(17) . . . . ? B13 B17 B22 B16 -36.8(14) . . . . ? B16 B17 B22 B21 37.1(15) . . . . ? B23 B17 B22 B21 -95.7(17) . . . . ? B18 B17 B22 B21 -61(2) . . . . ? B13 B17 B22 B21 0(2) . . . . ? B16 B17 B22 B14 100.0(18) . . . . ? B23 B17 B22 B14 -32.8(15) . . . . ? B18 B17 B22 B14 2(2) . . . . ? B13 B17 B22 B14 63.2(19) . . . . ? B16 B17 B22 B23 132.8(17) . . . . ? B18 B17 B22 B23 34.4(15) . . . . ? B13 B17 B22 B23 96.0(16) . . . . ? B14 B21 B22 B16 135.0(17) . . . . ? B15 B21 B22 B16 36.9(14) . . . . ? B20 B21 B22 B16 96.4(16) . . . . ? B14 B21 B22 B17 97.4(18) . . . . ? B16 B21 B22 B17 -37.7(15) . . . . ? B15 B21 B22 B17 -1(2) . . . . ? B20 B21 B22 B17 59(2) . . . . ? B16 B21 B22 B14 -135.0(17) . . . . ? B15 B21 B22 B14 -98.1(16) . . . . ? B20 B21 B22 B14 -38.6(14) . . . . ? B14 B21 B22 B23 31.1(14) . . . . ? B16 B21 B22 B23 -103.9(17) . . . . ? B15 B21 B22 B23 -67.0(18) . . . . ? B20 B21 B22 B23 -8(2) . . . . ? B24 B14 B22 B16 64.2(19) . . . . ? B23 B14 B22 B16 102.3(17) . . . . ? B21 B14 B22 B16 -40.6(15) . . . . ? B20 B14 B22 B16 0(2) . . . . ? B24 B14 B22 B17 -2(2) . . . . ? B23 B14 B22 B17 35.7(16) . . . . ? B21 B14 B22 B17 -107.3(19) . . . . ? B20 B14 B22 B17 -67(2) . . . . ? B24 B14 B22 B21 104.8(18) . . . . ? B23 B14 B22 B21 142.9(18) . . . . ? B20 B14 B22 B21 40.3(14) . . . . ? B24 B14 B22 B23 -38.1(15) . . . . ? B21 B14 B22 B23 -142.9(18) . . . . ? B20 B14 B22 B23 -102.6(17) . . . . ? B21 B14 B23 B24 -101.5(19) . . . . ? B20 B14 B23 B24 -33.7(15) . . . . ? B22 B14 B23 B24 -135.8(18) . . . . ? B24 B14 B23 B18 36.9(15) . . . . ? B21 B14 B23 B18 -65(2) . . . . ? B20 B14 B23 B18 3(2) . . . . ? B22 B14 B23 B18 -99.0(17) . . . . ? B24 B14 B23 B22 135.8(18) . . . . ? B21 B14 B23 B22 34.3(16) . . . . ? B20 B14 B23 B22 102.1(17) . . . . ? B24 B14 B23 B17 102.8(17) . . . . ? B21 B14 B23 B17 1(2) . . . . ? B20 B14 B23 B17 69.1(18) . . . . ? B22 B14 B23 B17 -33.0(15) . . . . ? B17 B18 B23 B24 136.6(17) . . . . ? B13 B18 B23 B24 94.3(16) . . . . ? B19 B18 B23 B24 34.3(14) . . . . ? B24 B18 B23 B14 -36.7(15) . . . . ? B17 B18 B23 B14 99.9(17) . . . . ? B13 B18 B23 B14 57.6(19) . . . . ? B19 B18 B23 B14 -2(2) . . . . ? B24 B18 B23 B22 -102.5(17) . . . . ? B17 B18 B23 B22 34.1(14) . . . . ? B13 B18 B23 B22 -8.2(19) . . . . ? B19 B18 B23 B22 -68.2(17) . . . . ? B24 B18 B23 B17 -136.6(17) . . . . ? B13 B18 B23 B17 -42.3(14) . . . . ? B19 B18 B23 B17 -102.3(15) . . . . ? B16 B22 B23 B24 -57(2) . . . . ? B17 B22 B23 B24 -101.3(18) . . . . ? B21 B22 B23 B24 8(2) . . . . ? B14 B22 B23 B24 40.0(15) . . . . ? B16 B22 B23 B14 -97.3(18) . . . . ? B17 B22 B23 B14 -141.3(18) . . . . ? B21 B22 B23 B14 -32.3(15) . . . . ? B16 B22 B23 B18 7(2) . . . . ? B17 B22 B23 B18 -36.6(15) . . . . ? B21 B22 B23 B18 72.4(18) . . . . ? B14 B22 B23 B18 104.7(18) . . . . ? B16 B22 B23 B17 44.0(15) . . . . ? B21 B22 B23 B17 109.0(18) . . . . ? B14 B22 B23 B17 141.3(18) . . . . ? B22 B17 B23 B24 100.1(18) . . . . ? B16 B17 B23 B24 60.2(18) . . . . ? B18 B17 B23 B24 -39.7(14) . . . . ? B13 B17 B23 B24 -0.6(18) . . . . ? B22 B17 B23 B14 35.4(16) . . . . ? B16 B17 B23 B14 -4(2) . . . . ? B18 B17 B23 B14 -104.3(17) . . . . ? B13 B17 B23 B14 -65.2(17) . . . . ? B22 B17 B23 B18 139.7(18) . . . . ? B16 B17 B23 B18 99.9(16) . . . . ? B13 B17 B23 B18 39.1(13) . . . . ? B16 B17 B23 B22 -39.9(14) . . . . ? B18 B17 B23 B22 -139.7(18) . . . . ? B13 B17 B23 B22 -100.6(16) . . . . ? B18 B23 B24 B14 -140.2(17) . . . . ? B22 B23 B24 B14 -40.5(15) . . . . ? B17 B23 B24 B14 -100.2(17) . . . . ? B14 B23 B24 B18 140.2(17) . . . . ? B22 B23 B24 B18 99.6(17) . . . . ? B17 B23 B24 B18 40.0(14) . . . . ? B14 B23 B24 B20 35.6(16) . . . . ? B18 B23 B24 B20 -104.6(18) . . . . ? B22 B23 B24 B20 -5(2) . . . . ? B17 B23 B24 B20 -64.6(19) . . . . ? B14 B23 B24 B19 102.6(18) . . . . ? B18 B23 B24 B19 -37.5(15) . . . . ? B22 B23 B24 B19 62.1(19) . . . . ? B17 B23 B24 B19 2(2) . . . . ? B21 B14 B24 B23 103.8(18) . . . . ? B20 B14 B24 B23 143.3(17) . . . . ? B22 B14 B24 B23 40.3(16) . . . . ? B23 B14 B24 B18 -37.8(16) . . . . ? B21 B14 B24 B18 66(2) . . . . ? B20 B14 B24 B18 105.5(18) . . . . ? B22 B14 B24 B18 2(2) . . . . ? B23 B14 B24 B20 -143.3(17) . . . . ? B21 B14 B24 B20 -39.5(15) . . . . ? B22 B14 B24 B20 -103.0(17) . . . . ? B23 B14 B24 B19 -107.1(18) . . . . ? B21 B14 B24 B19 -3(2) . . . . ? B20 B14 B24 B19 36.2(15) . . . . ? B22 B14 B24 B19 -67(2) . . . . ? B17 B18 B24 B23 -38.8(15) . . . . ? B13 B18 B24 B23 -103.6(16) . . . . ? B19 B18 B24 B23 -141.9(16) . . . . ? B23 B18 B24 B14 37.3(16) . . . . ? B17 B18 B24 B14 -1(2) . . . . ? B13 B18 B24 B14 -66.3(19) . . . . ? B19 B18 B24 B14 -104.6(18) . . . . ? B23 B18 B24 B20 106.0(18) . . . . ? B17 B18 B24 B20 67.2(19) . . . . ? B13 B18 B24 B20 2(2) . . . . ? B19 B18 B24 B20 -35.9(15) . . . . ? B23 B18 B24 B19 141.9(16) . . . . ? B17 B18 B24 B19 103.1(16) . . . . ? B13 B18 B24 B19 38.3(13) . . . . ? B15 B20 B24 B23 62(2) . . . . ? B14 B20 B24 B23 -35.0(16) . . . . ? B19 B20 B24 B23 106.0(18) . . . . ? B21 B20 B24 B23 0(2) . . . . ? B15 B20 B24 B14 97.5(17) . . . . ? B19 B20 B24 B14 141.1(16) . . . . ? B21 B20 B24 B14 35.2(14) . . . . ? B15 B20 B24 B18 -6(2) . . . . ? B14 B20 B24 B18 -103.9(18) . . . . ? B19 B20 B24 B18 37.1(15) . . . . ? B21 B20 B24 B18 -68.7(18) . . . . ? B15 B20 B24 B19 -43.6(14) . . . . ? B14 B20 B24 B19 -141.1(16) . . . . ? B21 B20 B24 B19 -105.9(15) . . . . ? B13 B19 B24 B23 -3(2) . . . . ? B20 B19 B24 B23 -104.6(18) . . . . ? B15 B19 B24 B23 -64.1(19) . . . . ? B18 B19 B24 B23 37.1(15) . . . . ? B13 B19 B24 B14 64.1(19) . . . . ? B20 B19 B24 B14 -37.1(15) . . . . ? B15 B19 B24 B14 3(2) . . . . ? B18 B19 B24 B14 104.5(17) . . . . ? B13 B19 B24 B18 -40.4(14) . . . . ? B20 B19 B24 B18 -141.7(16) . . . . ? B15 B19 B24 B18 -101.2(15) . . . . ? B13 B19 B24 B20 101.2(15) . . . . ? B15 B19 B24 B20 40.4(13) . . . . ? B18 B19 B24 B20 141.7(16) . . . . ? O2A S1A N1A S2A -155(2) . . . . ? O1A S1A N1A S2A -19(3) . . . . ? C1A S1A N1A S2A 93(2) . . . . ? O3A S2A N1A S1A -10(3) . . . . ? O4A S2A N1A S1A -144(2) . . . . ? C2A S2A N1A S1A 104(2) . . . . ? O2A S1A C1A F2A 62(2) . . . . ? O1A S1A C1A F2A -64(2) . . . . ? N1A S1A C1A F2A 177(2) . . . . ? O2A S1A C1A F1A -53(2) . . . . ? O1A S1A C1A F1A -180(2) . . . . ? N1A S1A C1A F1A 62(2) . . . . ? O2A S1A C1A F3A -169(2) . . . . ? O1A S1A C1A F3A 65(2) . . . . ? N1A S1A C1A F3A -54(2) . . . . ? O3A S2A C2A F4A 68(2) . . . . ? O4A S2A C2A F4A -168(2) . . . . ? N1A S2A C2A F4A -54(2) . . . . ? O3A S2A C2A F5A -53(3) . . . . ? O4A S2A C2A F5A 71(2) . . . . ? N1A S2A C2A F5A -175(2) . . . . ? O3A S2A C2A F6A -178(2) . . . . ? O4A S2A C2A F6A -55(2) . . . . ? N1A S2A C2A F6A 59(2) . . . . ? O1G S1G C1G F3G -180(3) . . . . ? O2G S1G C1G F3G -51(4) . . . . ? N1G S1G C1G F3G 60(3) . . . . ? O1G S1G C1G F1G -54(4) . . . . ? O2G S1G C1G F1G 74(4) . . . . ? N1G S1G C1G F1G -175(3) . . . . ? O1G S1G C1G F2G 63(4) . . . . ? O2G S1G C1G F2G -169(3) . . . . ? N1G S1G C1G F2G -58(3) . . . . ? O3G S2G C2G F6G 63(4) . . . . ? O4G S2G C2G F6G -65(3) . . . . ? N1G S2G C2G F6G -178(3) . . . . ? O3G S2G C2G F5G -62(4) . . . . ? O4G S2G C2G F5G 170(3) . . . . ? N1G S2G C2G F5G 57(3) . . . . ? O3G S2G C2G F4G -178(3) . . . . ? O4G S2G C2G F4G 55(3) . . . . ? N1G S2G C2G F4G -59(3) . . . . ? O1G S1G N1G S2G -40(4) . . . . ? O2G S1G N1G S2G -172(4) . . . . ? C1G S1G N1G S2G 77(4) . . . . ? O3G S2G N1G S1G -21(4) . . . . ? O4G S2G N1G S1G 116(4) . . . . ? C2G S2G N1G S1G -136(3) . . . . ? O2B S1B N1B S2B -160(2) . . . . ? O1B S1B N1B S2B -23(3) . . . . ? C1B S1B N1B S2B 87(2) . . . . ? O3B S2B N1B S1B 69(3) . . . . ? O4B S2B N1B S1B -86(2) . . . . ? C2B S2B N1B S1B 174(2) . . . . ? O2B S1B C1B F1B 175(2) . . . . ? O1B S1B C1B F1B 46(3) . . . . ? N1B S1B C1B F1B -71(2) . . . . ? O2B S1B C1B F2B 56(2) . . . . ? O1B S1B C1B F2B -72(2) . . . . ? N1B S1B C1B F2B 171(2) . . . . ? O2B S1B C1B F3B -62(2) . . . . ? O1B S1B C1B F3B 169(2) . . . . ? N1B S1B C1B F3B 52(2) . . . . ? O3B S2B C2B F4B -59(3) . . . . ? O4B S2B C2B F4B 76(3) . . . . ? N1B S2B C2B F4B -177(3) . . . . ? O3B S2B C2B F6B -179(2) . . . . ? O4B S2B C2B F6B -44(3) . . . . ? N1B S2B C2B F6B 63(2) . . . . ? O3B S2B C2B F5B 69(2) . . . . ? O4B S2B C2B F5B -156(2) . . . . ? N1B S2B C2B F5B -49(2) . . . . ? O1C S1C N1C S2H -35(5) . . . . ? O2C S1C N1C S2H 97(4) . . . . ? C1C S1C N1C S2H -156(4) . . . . ? O1C S1C N1C S2C 19(2) . . . . ? O2C S1C N1C S2C 150.4(15) . . . . ? C1C S1C N1C S2C -102.1(15) . . . . ? O1C S1C C1C F1C 57(2) . . . . ? O2C S1C C1C F1C -61(2) . . . . ? N1C S1C C1C F1C -165.9(18) . . . . ? O1C S1C C1C F2C -177.6(18) . . . . ? O2C S1C C1C F2C 64(2) . . . . ? N1C S1C C1C F2C -41(2) . . . . ? O1C S1C C1C F3C -60.3(18) . . . . ? O2C S1C C1C F3C -178.6(17) . . . . ? N1C S1C C1C F3C 76.6(18) . . . . ? S1C N1C S2C O3C 151.1(19) . . . . ? S1C N1C S2C O4C 19(2) . . . . ? S1C N1C S2C C2C -93.6(17) . . . . ? O3C S2C C2C F6C -70(3) . . . . ? O4C S2C C2C F6C 57(3) . . . . ? N1C S2C C2C F6C 174(2) . . . . ? O3C S2C C2C F4C 53(3) . . . . ? O4C S2C C2C F4C -179(3) . . . . ? N1C S2C C2C F4C -63(2) . . . . ? O3C S2C C2C F5C 174(3) . . . . ? O4C S2C C2C F5C -58(3) . . . . ? N1C S2C C2C F5C 58(2) . . . . ? S1C N1C S2H O4H -114(5) . . . . ? S1C N1C S2H O3H 112(5) . . . . ? S1C N1C S2H C2H -1(5) . . . . ? O4H S2H C2H F5H -76(3) . . . . ? O3H S2H C2H F5H 53(3) . . . . ? N1C S2H C2H F5H 167(3) . . . . ? O4H S2H C2H F6H 45(4) . . . . ? O3H S2H C2H F6H 174(3) . . . . ? N1C S2H C2H F6H -72(3) . . . . ? O4H S2H C2H F4H 162(4) . . . . ? O3H S2H C2H F4H -69(4) . . . . ? N1C S2H C2H F4H 45(4) . . . . ? O4D S2D N1D S1D -163(3) . . . . ? O3D S2D N1D S1D -27(3) . . . . ? C2D S2D N1D S1D 84(3) . . . . ? O2D S1D N1D S2D -69(3) . . . . ? O1D S1D N1D S2D 70(3) . . . . ? C1D S1D N1D S2D 180(2) . . . . ? O2D S1D C1D F2D 72(3) . . . . ? O1D S1D C1D F2D -63(3) . . . . ? N1D S1D C1D F2D -177(3) . . . . ? O2D S1D C1D F1D -55(3) . . . . ? O1D S1D C1D F1D 170(3) . . . . ? N1D S1D C1D F1D 56(3) . . . . ? O2D S1D C1D F3D -168(3) . . . . ? O1D S1D C1D F3D 58(3) . . . . ? N1D S1D C1D F3D -56(3) . . . . ? O4D S2D C2D F5D -65(3) . . . . ? O3D S2D C2D F5D 169(3) . . . . ? N1D S2D C2D F5D 49(3) . . . . ? O4D S2D C2D F6D 59(3) . . . . ? O3D S2D C2D F6D -67(3) . . . . ? N1D S2D C2D F6D 173(3) . . . . ? O4D S2D C2D F4D -180(3) . . . . ? O3D S2D C2D F4D 55(3) . . . . ? N1D S2D C2D F4D -65(3) . . . . ? O3E S2E N1E S1E 174(5) . . . . ? O4E S2E N1E S1E -49(6) . . . . ? C2E S2E N1E S1E 60(6) . . . . ? O1E S1E N1E S2E 101(5) . . . . ? O2E S1E N1E S2E -29(6) . . . . ? C1E S1E N1E S2E -143(5) . . . . ? O1E S1E C1E F1E 66(3) . . . . ? O2E S1E C1E F1E -169(2) . . . . ? N1E S1E C1E F1E -50(3) . . . . ? O1E S1E C1E F2E -64(3) . . . . ? O2E S1E C1E F2E 61(3) . . . . ? N1E S1E C1E F2E -180(2) . . . . ? O1E S1E C1E F3E 176(3) . . . . ? O2E S1E C1E F3E -60(3) . . . . ? N1E S1E C1E F3E 60(3) . . . . ? O3E S2E C2E F4E -72(3) . . . . ? O4E S2E C2E F4E 163(3) . . . . ? N1E S2E C2E F4E 48(3) . . . . ? O3E S2E C2E F6E 51(3) . . . . ? O4E S2E C2E F6E -74(3) . . . . ? N1E S2E C2E F6E 171(3) . . . . ? O3E S2E C2E F5E 168(3) . . . . ? O4E S2E C2E F5E 43(3) . . . . ? N1E S2E C2E F5E -72(3) . . . . ? O2F S1F C1F F2F 151(4) . . . . ? O1F S1F C1F F2F -78(4) . . . . ? N1F S1F C1F F2F 33(3) . . . . ? O2F S1F C1F F1F -92(4) . . . . ? O1F S1F C1F F1F 39(4) . . . . ? N1F S1F C1F F1F 151(4) . . . . ? O2F S1F C1F F3F 25(4) . . . . ? O1F S1F C1F F3F 156(4) . . . . ? N1F S1F C1F F3F -92(4) . . . . ? O3F S2F N1F S1F 92(4) . . . . ? O4F S2F N1F S1F -35(4) . . . . ? C2F S2F N1F S1F -145(3) . . . . ? O2F S1F N1F S2F 27(4) . . . . ? O1F S1F N1F S2F -99(4) . . . . ? C1F S1F N1F S2F 150(3) . . . . ? O3F S2F C2F F4F 42(4) . . . . ? O4F S2F C2F F4F 169(4) . . . . ? N1F S2F C2F F4F -86(4) . . . . ? O3F S2F C2F F6F -78(4) . . . . ? O4F S2F C2F F6F 49(4) . . . . ? N1F S2F C2F F6F 155(4) . . . . ? O3F S2F C2F F5F 164(4) . . . . ? O4F S2F C2F F5F -69(4) . . . . ? N1F S2F C2F F5F 37(4) . . . . ? _refine_diff_density_max 0.783 _refine_diff_density_min -0.482 _refine_diff_density_rms 0.094 _shelx_res_file ; TITL cut115_a.res in P2(1)/n tkr1325_sq.res created by SHELXL-2018/3 at 11:55:26 on 11-Feb-2019 CELL 0.68890 24.5549 26.5080 47.3015 90.000 93.073 90.000 ZERR 4.00 0.0002 0.0003 0.0005 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O S ZN B F DISP $C 0.00315 0.00158 10.63663 DISP $H -0.00002 0.00000 0.66583 DISP $B 0.00128 0.00067 6.19936 DISP $N 0.00614 0.00319 18.02576 DISP $Zn 0.30323 1.36268 5381.41079 DISP $S 0.12025 0.11793 478.96261 DISP $F 0.01683 0.00993 46.72991 DISP $O 0.01061 0.00581 29.59539 UNIT 1012 646 162 128 104 20 88 192 MERG 2 OMIT 0 3 4 OMIT 0 3 5 OMIT 0 5 3 OMIT 4 2 3 OMIT 3 1 9 OMIT -1 1 1 OMIT -1 2 9 OMIT -2 1 14 OMIT -2 2 7 OMIT -1 1 3 OMIT 1 1 1 OMIT 1 3 7 OMIT -1 6 8 OMIT 7 1 13 OMIT 3 5 6 OMIT 2 3 0 OMIT 1 2 1 OMIT 0 5 6 OMIT 5 1 1 OMIT -3 1 3 OMIT -4 3 1 OMIT 2 3 1 OMIT 8 6 8 OMIT -1 4 2 OMIT 2 2 6 OMIT 7 5 3 OMIT 1 3 2 OMIT 0 1 9 ABIN DFIX 1.646 0.013 S1A N1A DFIX 1.828 0.010 S1A C1A DFIX 1.429 0.013 S1A O1A DFIX 1.429 0.013 S1A O2A DFIX 1.321 0.020 C1a F1a DFIX 1.321 0.020 C1a F2a DFIX 1.321 0.020 C1a F3a DFIX 1.646 0.013 N1A S2A DFIX 1.429 0.013 S2A o4A DFIX 1.429 0.013 S2A O3a DFIX 1.828 0.010 S2A C2a DFIX 1.321 0.020 C2a F4a DFIX 1.321 0.020 C2a F5a DFIX 1.321 0.020 C2a F6a DANG 2.493 O2a O1a DANG 2.596 O2a C1a DANG 2.483 O2a N1A DANG 2.596 O1a C1a DANG 2.483 O1a N1A DANG 2.850 C1a N1A DANG 2.607 S1A F1a DANG 2.607 S1A F2a DANG 2.607 S1A F3a DANG 2.140 F1a F2a DANG 2.140 F1a F3a DANG 2.139 F2a f3a DANG 2.926 S1A S2A DANG 2.480 N1A O3a DANG 2.480 N1A O4a DANG 2.866 N1A C2a DANG 2.490 O3a O4a DANG 2.595 O3a C2a DANG 2.595 O4a C2a DANG 2.607 S2A F4a DANG 2.608 S2A F5a DANG 2.608 S2A F6a DANG 2.139 F4a F5a DANG 2.139 F4a F6a DANG 2.140 F5a F6a DFIX 1.646 0.013 S1B N1B DFIX 1.828 0.010 S1B C1B DFIX 1.429 0.013 S1B O1B DFIX 1.429 0.013 S1B O2B DFIX 1.321 0.020 C1B F1B DFIX 1.321 0.020 C1B F2B DFIX 1.321 0.020 C1B F3B DFIX 1.646 0.013 N1B S2B DFIX 1.429 0.013 S2B o4B DFIX 1.429 0.013 S2B O3B DFIX 1.828 0.010 S2B C2B DFIX 1.321 0.020 C2B F4B DFIX 1.321 0.020 C2B F5B DFIX 1.321 0.020 C2B F6B DANG 2.493 O2B O1B DANG 2.596 O2B C1B DANG 2.483 O2B N1B DANG 2.596 O1B C1B DANG 2.483 O1B N1B DANG 2.850 C1B N1B DANG 2.607 S1B F1B DANG 2.607 S1B F2B DANG 2.607 S1B F3B DANG 2.140 F1B F2B DANG 2.140 F1B F3B DANG 2.139 F2B f3B DANG 2.926 S1B S2B DANG 2.480 N1B O3B DANG 2.480 N1B O4B DANG 2.866 N1B C2B DANG 2.490 O3B O4B DANG 2.595 O3B C2B DANG 2.595 O4B C2B DANG 2.607 S2B F4B DANG 2.608 S2B F5B DANG 2.608 S2B F6B DANG 2.139 F4B F5B DANG 2.139 F4B F6B DANG 2.140 F5B F6B DFIX 1.646 0.013 S1C N1C DFIX 1.828 0.010 S1C C1C DFIX 1.429 0.013 S1C O1C DFIX 1.429 0.013 S1C O2C DFIX 1.321 0.020 C1C F1C DFIX 1.321 0.020 C1C F2C DFIX 1.321 0.020 C1C F3C DFIX 1.646 0.013 N1C S2C DFIX 1.429 0.013 S2C o4C DFIX 1.429 0.013 S2C O3C DFIX 1.828 0.010 S2C C2C DFIX 1.321 0.020 C2C F4C DFIX 1.321 0.020 C2C F5C DFIX 1.321 0.020 C2C F6C DANG 2.493 O2C O1C DANG 2.596 O2C C1C DANG 2.483 O2C N1C DANG 2.596 O1C C1C DANG 2.483 O1C N1C DANG 2.850 C1C N1C DANG 2.607 S1C F1C DANG 2.607 S1C F2C DANG 2.607 S1C F3C DANG 2.140 F1C F2C DANG 2.140 F1C F3C DANG 2.139 F2C f3C DANG 2.926 S1C S2C DANG 2.480 N1C O3C DANG 2.480 N1C O4C DANG 2.866 N1C C2C DANG 2.490 O3C O4C DANG 2.595 O3C C2C DANG 2.595 O4C C2C DANG 2.607 S2C F4C DANG 2.608 S2C F5C DANG 2.608 S2C F6C DANG 2.139 F4C F5C DANG 2.139 F4C F6C DANG 2.140 F5C F6C DFIX 1.646 0.013 S1D N1D DFIX 1.828 0.010 S1D C1D DFIX 1.429 0.013 S1D O1D DFIX 1.429 0.013 S1D O2D DFIX 1.321 0.020 C1D F1D DFIX 1.321 0.020 C1D F2D DFIX 1.321 0.020 C1D F3D DFIX 1.646 0.013 N1D S2D DFIX 1.429 0.013 S2D o4D DFIX 1.429 0.013 S2D O3D DFIX 1.828 0.010 S2D C2D DFIX 1.321 0.020 C2D F4D DFIX 1.321 0.020 C2D F5D DFIX 1.321 0.020 C2D F6D DANG 2.493 O2D O1D DANG 2.596 O2D C1D DANG 2.483 O2D N1D DANG 2.596 O1D C1D DANG 2.483 O1D N1D DANG 2.850 C1D N1D DANG 2.607 S1D F1D DANG 2.607 S1D F2D DANG 2.607 S1D F3D DANG 2.140 F1D F2D DANG 2.140 F1D F3D DANG 2.139 F2D f3D DANG 2.926 S1D S2D DANG 2.480 N1D O3D DANG 2.480 N1D O4D DANG 2.866 N1D C2D DANG 2.490 O3D O4D DANG 2.595 O3D C2D DANG 2.595 O4D C2D DANG 2.607 S2D F4D DANG 2.608 S2D F5D DANG 2.608 S2D F6D DANG 2.139 F4D F5D DANG 2.139 F4D F6D DANG 2.140 F5D F6D DFIX 1.646 0.013 S1E N1E DFIX 1.828 0.010 S1E C1E DFIX 1.429 0.013 S1E O1E DFIX 1.429 0.013 S1E O2E DFIX 1.321 0.020 C1E F1E DFIX 1.321 0.020 C1E F2E DFIX 1.321 0.020 C1E F3E DFIX 1.646 0.013 N1E S2E DFIX 1.429 0.013 S2E o4E DFIX 1.429 0.013 S2E O3E DFIX 1.828 0.010 S2E C2E DFIX 1.321 0.020 C2E F4E DFIX 1.321 0.020 C2E F5E DFIX 1.321 0.020 C2E F6E DANG 2.493 O2E O1E DANG 2.596 O2E C1E DANG 2.483 O2E N1E DANG 2.596 O1E C1E DANG 2.483 O1E N1E DANG 2.850 C1E N1E DANG 2.607 S1E F1E DANG 2.607 S1E F2E DANG 2.607 S1E F3E DANG 2.140 F1E F2E DANG 2.140 F1E F3E DANG 2.139 F2E f3E DANG 2.926 S1E S2E DANG 2.480 N1E O3E DANG 2.480 N1E O4E DANG 2.866 N1E C2E DANG 2.490 O3E O4E DANG 2.595 O3E C2E DANG 2.595 O4E C2E DANG 2.607 S2E F4E DANG 2.608 S2E F5E DANG 2.608 S2E F6E DANG 2.139 F4E F5E DANG 2.139 F4E F6E DANG 2.140 F5E F6E DFIX 1.646 0.013 S1F N1F DFIX 1.828 0.010 S1F C1F DFIX 1.429 0.013 S1F O1F DFIX 1.429 0.013 S1F O2F DFIX 1.321 0.020 C1F F1F DFIX 1.321 0.020 C1F F2F DFIX 1.321 0.020 C1F F3F DFIX 1.646 0.013 N1F S2F DFIX 1.429 0.013 S2F o4F DFIX 1.429 0.013 S2F O3F DFIX 1.828 0.010 S2F C2F DFIX 1.321 0.020 C2F F4F DFIX 1.321 0.020 C2F F5F DFIX 1.321 0.020 C2F F6F DANG 2.493 O2F O1F DANG 2.596 O2F C1F DANG 2.483 O2F N1F DANG 2.596 O1F C1F DANG 2.483 O1F N1F DANG 2.850 C1F N1F DANG 2.607 S1F F1F DANG 2.607 S1F F2F DANG 2.607 S1F F3F DANG 2.140 F1F F2F DANG 2.140 F1F F3F DANG 2.139 F2F f3F DANG 2.926 S1F S2F DANG 2.480 N1F O3F DANG 2.480 N1F O4F DANG 2.866 N1F C2F DANG 2.490 O3F O4F DANG 2.595 O3F C2F DANG 2.595 O4F C2F DANG 2.607 S2F F4F DANG 2.608 S2F F5F DANG 2.608 S2F F6F DANG 2.139 F4F F5F DANG 2.139 F4F F6F DANG 2.140 F5F F6F DFIX 1.646 0.013 S1G N1G DFIX 1.828 0.010 S1G C1G DFIX 1.429 0.013 S1G O1G DFIX 1.429 0.013 S1G O2G DFIX 1.321 0.020 C1G F1G DFIX 1.321 0.020 C1G F2G DFIX 1.321 0.020 C1G F3G DFIX 1.646 0.013 N1G S2G DFIX 1.429 0.013 S2G o4G DFIX 1.429 0.013 S2G O3G DFIX 1.828 0.010 S2G C2G DFIX 1.321 0.020 C2G F4G DFIX 1.321 0.020 C2G F5G DFIX 1.321 0.020 C2G F6G DANG 2.493 O2G O1G DANG 2.596 O2G C1G DANG 2.483 O2G N1G DANG 2.596 O1G C1G DANG 2.483 O1G N1G DANG 2.850 C1G N1G DANG 2.607 S1G F1G DANG 2.607 S1G F2G DANG 2.607 S1G F3G DANG 2.140 F1G F2G DANG 2.140 F1G F3G DANG 2.139 F2G f3G DANG 2.926 S1G S2G DANG 2.480 N1G O3G DANG 2.480 N1G O4G DANG 2.866 N1G C2G DANG 2.490 O3G O4G DANG 2.595 O3G C2G DANG 2.595 O4G C2G DANG 2.607 S2G F4G DANG 2.608 S2G F5G DANG 2.608 S2G F6G DANG 2.139 F4G F5G DANG 2.139 F4G F6G DANG 2.140 F5G F6G DFIX 1.646 0.013 N1C S2H DFIX 1.429 0.013 S2H o4H DFIX 1.429 0.013 S2H O3H DFIX 1.828 0.010 S2H C2H DFIX 1.321 0.020 C2H F4H DFIX 1.321 0.020 C2H F5H DFIX 1.321 0.020 C2H F6H DANG 2.926 S1C S2H DANG 2.480 N1C O3H DANG 2.480 N1C O4H DANG 2.866 N1C C2H DANG 2.490 O3H O4H DANG 2.595 O3H C2H DANG 2.595 O4H C2H DANG 2.607 S2H F4H DANG 2.608 S2H F5H DANG 2.608 S2H F6H DANG 2.139 F4H F5H DANG 2.139 F4H F6H DANG 2.140 F5H F6H dfix 1.16 N1s C1s N2s C3s N3s C5s N4s C7s dfix 1.45 c1s c2s c3s c4s c5s c6s c7s c8s dfix 2.61 N1s C2s N2s C4s N3s C6s N4s C8s flat n110 c261 c262 c263 c264 c265 simu $C $N $S $F $O $B rigu $C $N $S $F $O $B simu 0.015 0.03 S1e > c2f simu 0.015 0.03 S1A > F6G simu 0.01 0.02 f1e f2f isor s1d > c2e +L.txt FMAP 2 PLAN 10 BOND $H LIST 4 acta size 0.03 0.03 0.02 conf temp -173 L.S. 18 WGHT 0.200000 75.000000 FVAR 0.07942 0.59891 0.59208 0.62257 0.42719 ZN1 6 0.347585 0.401887 0.548754 11.00000 0.12488 0.15032 = 0.14097 0.00385 0.02923 0.02097 ZN2 6 0.653560 0.416915 0.771359 11.00000 0.10204 0.12852 = 0.18485 -0.00366 0.02587 0.00142 ZN3 6 0.441368 0.359022 0.946683 11.00000 0.12974 0.23699 = 0.15169 -0.07492 0.02365 -0.04180 ZN4 6 -0.040455 0.379838 0.907062 11.00000 0.11843 0.12155 = 0.12966 0.00044 0.01842 0.00509 ZN5 6 -0.113302 0.394255 0.629645 11.00000 0.12207 0.17523 = 0.15816 -0.04289 -0.01169 0.00978 same 0.01 S6 > c299 S1 5 0.177107 0.511512 0.655778 11.00000 0.13078 0.19929 = 0.13922 -0.01001 0.01986 0.04896 S2 5 0.400278 0.507188 0.692989 11.00000 0.12582 0.18294 = 0.21062 0.05278 0.04398 0.02289 S3 5 0.406333 0.512194 0.814832 11.00000 0.11194 0.18218 = 0.22029 0.05144 -0.02166 -0.02796 S4 5 0.189188 0.512316 0.847887 11.00000 0.15069 0.20732 = 0.14320 -0.01033 -0.00309 -0.07060 S5 5 0.047667 0.506364 0.750671 11.00000 0.10055 0.22033 = 0.16128 -0.06361 -0.00106 0.00990 N1 3 0.425182 0.378503 0.528650 11.00000 0.14512 0.13991 = 0.17710 -0.01188 0.05680 0.01601 N2 3 0.335558 0.326783 0.539823 11.00000 0.12463 0.13708 = 0.11983 0.00802 0.02023 0.01402 N3 3 0.269563 0.378276 0.569230 11.00000 0.10616 0.17774 = 0.11997 -0.02031 0.01821 0.01343 N4 3 0.721873 0.402531 0.806396 11.00000 0.07789 0.17332 = 0.19585 -0.00373 0.01367 -0.00848 N5 3 0.670319 0.342615 0.768434 11.00000 0.08475 0.12129 = 0.18724 0.00105 0.01826 -0.00541 N6 3 0.592632 0.388935 0.738872 11.00000 0.10196 0.12193 = 0.19425 0.00508 0.00932 0.01811 N7 3 0.414435 0.326609 0.984636 11.00000 0.21478 0.29598 = 0.14866 -0.05598 0.02368 -0.07606 N8 3 0.456919 0.286889 0.940000 11.00000 0.13819 0.19648 = 0.16578 0.00865 0.01550 -0.03763 N9 3 0.459572 0.353265 0.900818 11.00000 0.12922 0.14744 = 0.14935 -0.00943 -0.04080 0.02195 N10 3 -0.128119 0.355519 0.919490 11.00000 0.13022 0.17446 = 0.14757 0.02482 0.01322 0.00123 N11 3 -0.039070 0.303342 0.909684 11.00000 0.13848 0.12591 = 0.14349 0.00779 0.01247 0.00110 N12 3 0.041804 0.360773 0.896697 11.00000 0.12509 0.12095 = 0.12311 -0.00312 0.00891 0.00574 N13 3 -0.141006 0.372784 0.584074 11.00000 0.14365 0.21511 = 0.15622 -0.05699 -0.04404 0.00535 N14 3 -0.131484 0.320470 0.631940 11.00000 0.15061 0.17587 = 0.15295 -0.04112 -0.01185 -0.00773 N15 3 -0.084456 0.371513 0.673069 11.00000 0.12218 0.16805 = 0.13433 -0.01567 0.00085 -0.01644 C1 1 0.469272 0.404412 0.523521 11.00000 0.16599 0.15497 = 0.23100 -0.02663 0.07852 -0.00502 AFIX 43 H1 2 0.472725 0.437856 0.530608 11.00000 -1.20000 AFIX 0 C2 1 0.511079 0.384686 0.508098 11.00000 0.14995 0.16999 = 0.23383 -0.01886 0.07054 0.00644 AFIX 43 H2 2 0.541719 0.405017 0.504337 11.00000 -1.20000 AFIX 0 C3 1 0.508149 0.335986 0.498322 11.00000 0.14756 0.16951 = 0.21164 -0.01191 0.06506 0.01926 AFIX 43 H3 2 0.536962 0.322109 0.488178 11.00000 -1.20000 AFIX 0 C4 1 0.461851 0.306921 0.503544 11.00000 0.14321 0.14990 = 0.16136 -0.00806 0.04841 0.02664 C5 1 0.420930 0.330507 0.518743 11.00000 0.13348 0.14038 = 0.14337 -0.00610 0.03436 0.02371 C6 1 0.372416 0.302973 0.524394 11.00000 0.13304 0.14914 = 0.12435 0.00051 0.02264 0.01986 C7 1 0.365101 0.252801 0.514868 11.00000 0.15189 0.16979 = 0.14491 -0.03301 0.02607 -0.00009 C8 1 0.407631 0.230639 0.499802 11.00000 0.14542 0.18764 = 0.21387 -0.06323 0.02809 0.00344 AFIX 43 H8 2 0.403871 0.196806 0.493366 11.00000 -1.20000 AFIX 0 C9 1 0.453195 0.256616 0.494451 11.00000 0.15159 0.17759 = 0.18629 -0.04803 0.03482 0.01316 AFIX 43 H9 2 0.480490 0.240494 0.484186 11.00000 -1.20000 AFIX 0 C10 1 0.316879 0.228528 0.522155 11.00000 0.15886 0.17855 = 0.18055 -0.03964 0.03524 -0.00719 AFIX 43 H10 2 0.309879 0.194936 0.515976 11.00000 -1.20000 AFIX 0 C11 1 0.279649 0.252920 0.538163 11.00000 0.14362 0.16191 = 0.15910 -0.02630 0.02666 -0.01535 AFIX 43 H11 2 0.247327 0.236470 0.543401 11.00000 -1.20000 AFIX 0 C12 1 0.290881 0.302277 0.546387 11.00000 0.12468 0.15128 = 0.11067 -0.00183 0.01725 0.00287 C13 1 0.256034 0.332238 0.564229 11.00000 0.11544 0.18475 = 0.11607 -0.02340 0.01534 -0.00390 AFIX 43 H13 2 0.224465 0.318014 0.571837 11.00000 -1.20000 AFIX 0 C14 1 0.245081 0.408122 0.589614 11.00000 0.10372 0.17951 = 0.11645 -0.01217 0.01606 0.03169 C15 1 0.235716 0.458972 0.584255 11.00000 0.10845 0.17981 = 0.12860 -0.00431 0.01362 0.02076 AFIX 43 H15 2 0.242614 0.472582 0.566215 11.00000 -1.20000 AFIX 0 C16 1 0.216412 0.489926 0.605014 11.00000 0.11281 0.16207 = 0.14346 0.00818 0.02417 0.03136 AFIX 43 H16 2 0.210848 0.524848 0.601390 11.00000 -1.20000 AFIX 0 C17 1 0.205213 0.469855 0.631106 11.00000 0.10535 0.19607 = 0.13903 0.00459 0.02921 0.04011 C18 1 0.213994 0.419221 0.636363 11.00000 0.13875 0.19446 = 0.11019 0.00487 0.02171 0.02348 AFIX 43 H18 2 0.206171 0.405580 0.654269 11.00000 -1.20000 AFIX 0 C19 1 0.233980 0.388178 0.615951 11.00000 0.11466 0.18016 = 0.13388 -0.00137 0.02786 0.01997 AFIX 43 H19 2 0.240144 0.353415 0.619816 11.00000 -1.20000 AFIX 0 C21 1 0.746161 0.431342 0.825757 11.00000 0.11458 0.18436 = 0.21030 -0.00485 -0.01675 -0.01081 AFIX 43 H21 2 0.734657 0.465478 0.826800 11.00000 -1.20000 AFIX 0 C22 1 0.787658 0.415340 0.844895 11.00000 0.11096 0.20992 = 0.20924 -0.00522 -0.00999 -0.00318 AFIX 43 H22 2 0.803959 0.438012 0.858407 11.00000 -1.20000 AFIX 0 C23 1 0.804270 0.366556 0.843782 11.00000 0.13252 0.20269 = 0.17629 0.02823 0.01551 -0.00667 AFIX 43 H23 2 0.832884 0.355129 0.856509 11.00000 -1.20000 AFIX 0 C24 1 0.779465 0.332312 0.823843 11.00000 0.09551 0.18428 = 0.21152 0.02611 0.01772 -0.00832 C25 1 0.737987 0.353391 0.805719 11.00000 0.08868 0.16907 = 0.18478 0.01465 0.02595 -0.01710 C26 1 0.709952 0.320744 0.785284 11.00000 0.07464 0.14544 = 0.21474 0.01488 0.02006 -0.00642 C27 1 0.723539 0.268932 0.783965 11.00000 0.11972 0.14717 = 0.25600 0.01728 -0.00959 0.01769 C28 1 0.766852 0.249627 0.802181 11.00000 0.11765 0.18043 = 0.25770 0.02800 -0.01715 0.01268 AFIX 43 H28 2 0.777316 0.215253 0.800781 11.00000 -1.20000 AFIX 0 C29 1 0.793089 0.280029 0.821435 11.00000 0.11605 0.18051 = 0.25651 0.02820 -0.00208 -0.00682 AFIX 43 H29 2 0.821269 0.266331 0.833667 11.00000 -1.20000 AFIX 0 C30 1 0.692438 0.239603 0.764114 11.00000 0.11882 0.13725 = 0.30098 0.00340 -0.01658 0.00607 AFIX 43 H30 2 0.698959 0.204401 0.762630 11.00000 -1.20000 AFIX 0 C31 1 0.652599 0.262302 0.746915 11.00000 0.13601 0.12155 = 0.28228 -0.01849 -0.01757 0.01746 AFIX 43 H31 2 0.632150 0.243085 0.733116 11.00000 -1.20000 AFIX 0 C32 1 0.642557 0.313555 0.749912 11.00000 0.09963 0.11868 = 0.21269 -0.00427 0.00285 0.00256 C33 1 0.598437 0.341388 0.734659 11.00000 0.10543 0.13094 = 0.19707 -0.00806 0.00262 0.01656 AFIX 43 H33 2 0.574131 0.324223 0.721651 11.00000 -1.20000 AFIX 0 C34 1 0.546324 0.414632 0.726423 11.00000 0.09100 0.14022 = 0.19119 0.00864 0.03011 0.02260 C35 1 0.551099 0.465747 0.720864 11.00000 0.11588 0.13772 = 0.17776 0.01961 0.02122 0.01739 AFIX 43 H35 2 0.585504 0.481866 0.723745 11.00000 -1.20000 AFIX 0 C36 1 0.505956 0.493600 0.711110 11.00000 0.10167 0.13939 = 0.18868 0.01441 0.03563 0.01894 AFIX 43 H36 2 0.509576 0.528708 0.707640 11.00000 -1.20000 AFIX 0 C37 1 0.455973 0.470554 0.706445 11.00000 0.10716 0.15248 = 0.19866 0.02208 0.03607 0.01601 C38 1 0.450974 0.419678 0.711873 11.00000 0.09168 0.15844 = 0.23259 0.03164 0.01990 0.01014 AFIX 43 H38 2 0.416530 0.403715 0.708778 11.00000 -1.20000 AFIX 0 C39 1 0.495680 0.391533 0.721805 11.00000 0.08826 0.16427 = 0.21947 0.03221 0.03243 0.01711 AFIX 43 H39 2 0.491732 0.356517 0.725451 11.00000 -1.20000 AFIX 0 C41 1 0.391896 0.346959 1.006768 11.00000 0.30859 0.31912 = 0.17010 -0.08522 0.07025 -0.11526 AFIX 43 H41 2 0.376362 0.379680 1.004832 11.00000 -1.20000 AFIX 0 C42 1 0.389997 0.322672 1.032540 11.00000 0.30792 0.34686 = 0.16988 -0.06137 0.04814 -0.14072 AFIX 43 H42 2 0.374226 0.339064 1.047980 11.00000 -1.20000 AFIX 0 C43 1 0.410732 0.275216 1.035828 11.00000 0.25208 0.37372 = 0.21029 -0.03093 0.04380 -0.12489 AFIX 43 H43 2 0.410075 0.258725 1.053638 11.00000 -1.20000 AFIX 0 C44 1 0.433178 0.250671 1.012679 11.00000 0.18116 0.34696 = 0.20325 0.02239 0.02514 -0.07075 C45 1 0.434760 0.279087 0.987734 11.00000 0.13078 0.29234 = 0.20007 0.00620 0.04403 -0.08393 C46 1 0.456694 0.256546 0.962865 11.00000 0.13166 0.23075 = 0.20685 0.03944 0.01739 -0.03306 C47 1 0.474786 0.206087 0.962918 11.00000 0.15288 0.24928 = 0.25875 0.07462 0.02487 0.00134 C48 1 0.471802 0.179166 0.989092 11.00000 0.16282 0.30218 = 0.26015 0.09789 0.00792 -0.02069 AFIX 43 H48 2 0.483938 0.145148 0.990025 11.00000 -1.20000 AFIX 0 C49 1 0.452365 0.200427 1.012451 11.00000 0.14646 0.32020 = 0.25262 0.06008 0.00289 -0.08078 AFIX 43 H49 2 0.451563 0.180966 1.029288 11.00000 -1.20000 AFIX 0 C50 1 0.492806 0.188918 0.936527 11.00000 0.20986 0.21477 = 0.27864 0.09132 0.04798 0.07904 AFIX 43 H50 2 0.505545 0.155252 0.934932 11.00000 -1.20000 AFIX 0 C51 1 0.492174 0.220048 0.913258 11.00000 0.23992 0.18486 = 0.25524 0.05411 0.06061 0.07694 AFIX 43 H51 2 0.503823 0.208020 0.895653 11.00000 -1.20000 AFIX 0 C52 1 0.474252 0.269231 0.915959 11.00000 0.16151 0.15570 = 0.18368 0.02261 0.01866 0.01516 C53 1 0.470179 0.308464 0.893998 11.00000 0.16586 0.14508 = 0.16628 0.00389 -0.00124 0.02616 AFIX 43 H53 2 0.475495 0.300148 0.874806 11.00000 -1.20000 AFIX 0 C54 1 0.443702 0.390165 0.881081 11.00000 0.12889 0.13946 = 0.17690 0.00593 -0.05150 -0.00252 C55 1 0.409108 0.379775 0.857654 11.00000 0.13646 0.16520 = 0.17493 0.02825 -0.05690 -0.04032 AFIX 43 H55 2 0.394914 0.346670 0.855013 11.00000 -1.20000 AFIX 0 C56 1 0.394974 0.417000 0.838059 11.00000 0.14581 0.17359 = 0.15252 0.02931 -0.04416 -0.03814 AFIX 43 H56 2 0.369168 0.410156 0.822860 11.00000 -1.20000 AFIX 0 C57 1 0.418874 0.464574 0.840794 11.00000 0.12003 0.15911 = 0.16596 0.01256 -0.01636 -0.01982 C58 1 0.455182 0.474616 0.863711 11.00000 0.13566 0.13179 = 0.19180 -0.01738 -0.03265 -0.00176 AFIX 43 H58 2 0.472115 0.506780 0.865376 11.00000 -1.20000 AFIX 0 C59 1 0.466793 0.438325 0.884009 11.00000 0.13247 0.14277 = 0.18574 -0.01550 -0.05131 -0.00183 AFIX 43 H59 2 0.490453 0.445970 0.899984 11.00000 -1.20000 AFIX 0 C61 1 -0.170860 0.382581 0.925825 11.00000 0.12710 0.19322 = 0.21154 0.02576 0.03332 0.00347 AFIX 43 H61 2 -0.170201 0.417977 0.922717 11.00000 -1.20000 AFIX 0 C62 1 -0.216975 0.361146 0.936917 11.00000 0.14740 0.24916 = 0.27658 0.06868 0.06591 0.00378 AFIX 43 H62 2 -0.246475 0.382036 0.941794 11.00000 -1.20000 AFIX 0 C63 1 -0.219801 0.310452 0.940764 11.00000 0.13708 0.25274 = 0.26760 0.09859 0.02011 -0.00801 AFIX 43 H63 2 -0.251467 0.295829 0.948053 11.00000 -1.20000 AFIX 0 C64 1 -0.175725 0.279632 0.933928 11.00000 0.14836 0.21815 = 0.23055 0.09703 0.00866 -0.01086 C65 1 -0.130117 0.304977 0.924030 11.00000 0.14453 0.17721 = 0.18272 0.04647 0.01842 0.00296 C66 1 -0.082032 0.276654 0.918233 11.00000 0.14528 0.14388 = 0.17899 0.02475 0.00483 -0.01325 C67 1 -0.080540 0.223673 0.921810 11.00000 0.18734 0.14201 = 0.25726 0.04219 0.01480 -0.01763 C68 1 -0.128233 0.200414 0.931536 11.00000 0.19255 0.17729 = 0.27897 0.05134 -0.00157 -0.04264 AFIX 43 H68 2 -0.128374 0.164880 0.934140 11.00000 -1.20000 AFIX 0 C69 1 -0.173335 0.226885 0.937212 11.00000 0.18169 0.20769 = 0.27339 0.04866 0.00787 -0.04492 AFIX 43 H69 2 -0.204210 0.209490 0.943578 11.00000 -1.20000 AFIX 0 C70 1 -0.031441 0.199813 0.915588 11.00000 0.19731 0.12654 = 0.23818 0.02662 0.00146 -0.01029 AFIX 43 H70 2 -0.028454 0.164204 0.917334 11.00000 -1.20000 AFIX 0 C71 1 0.011795 0.226845 0.907122 11.00000 0.17453 0.12552 = 0.18684 0.01560 0.00493 0.01419 AFIX 43 H71 2 0.044873 0.210531 0.902966 11.00000 -1.20000 AFIX 0 C72 1 0.006581 0.278577 0.904694 11.00000 0.13757 0.11892 = 0.15033 0.00811 0.00186 0.00440 C73 1 0.049632 0.312752 0.896367 11.00000 0.13176 0.12343 = 0.13579 -0.00137 0.00263 0.00921 AFIX 43 H73 2 0.083334 0.299543 0.890721 11.00000 -1.20000 AFIX 0 C74 1 0.079449 0.394720 0.885581 11.00000 0.10692 0.12567 = 0.12791 -0.01037 0.00948 0.01100 C75 1 0.110530 0.381742 0.862886 11.00000 0.09421 0.14478 = 0.13783 -0.00837 0.01375 0.01489 AFIX 43 H75 2 0.108607 0.348518 0.855370 11.00000 -1.20000 AFIX 0 C76 1 0.144060 0.417009 0.851318 11.00000 0.12029 0.17006 = 0.13954 -0.00965 0.01614 -0.00786 AFIX 43 H76 2 0.165124 0.408069 0.835809 11.00000 -1.20000 AFIX 0 C77 1 0.147116 0.465538 0.862275 11.00000 0.12398 0.17482 = 0.13180 -0.01364 0.01178 -0.02692 C78 1 0.116220 0.478536 0.884919 11.00000 0.13303 0.15286 = 0.12179 -0.01121 0.01111 -0.01919 AFIX 43 H78 2 0.118391 0.511773 0.892407 11.00000 -1.20000 AFIX 0 C79 1 0.082453 0.443660 0.896618 11.00000 0.13147 0.13108 = 0.10832 -0.01418 0.01067 -0.00886 AFIX 43 H79 2 0.061347 0.452782 0.912078 11.00000 -1.20000 AFIX 0 C81 1 -0.142586 0.397916 0.559889 11.00000 0.16425 0.25636 = 0.15206 -0.04592 -0.03215 0.00617 AFIX 43 H81 2 -0.126939 0.430678 0.559632 11.00000 -1.20000 AFIX 0 C82 1 -0.166112 0.378496 0.534872 11.00000 0.18174 0.26642 = 0.16920 -0.04638 -0.05274 0.00007 AFIX 43 H82 2 -0.165871 0.397717 0.517928 11.00000 -1.20000 AFIX 0 C83 1 -0.189468 0.332073 0.534579 11.00000 0.17059 0.25568 = 0.17766 -0.06961 -0.02707 0.01126 AFIX 43 H83 2 -0.205905 0.318887 0.517503 11.00000 -1.20000 AFIX 0 C84 1 -0.189223 0.303425 0.559807 11.00000 0.15825 0.23209 = 0.16687 -0.08496 -0.02217 0.00470 C85 1 -0.163829 0.326355 0.584044 11.00000 0.10914 0.21273 = 0.16329 -0.07482 -0.01160 0.01095 C86 1 -0.159013 0.298047 0.609875 11.00000 0.13986 0.19892 = 0.17387 -0.07158 -0.00388 -0.00589 C87 1 -0.180095 0.248570 0.611121 11.00000 0.20834 0.21530 = 0.19595 -0.07479 -0.00393 -0.04770 C88 1 -0.206788 0.227392 0.586465 11.00000 0.18058 0.24358 = 0.20427 -0.08445 -0.00545 -0.04065 AFIX 43 H88 2 -0.222057 0.194515 0.587157 11.00000 -1.20000 AFIX 0 C89 1 -0.210475 0.254043 0.561981 11.00000 0.17381 0.24692 = 0.19872 -0.08807 -0.01011 -0.01989 AFIX 43 H89 2 -0.227976 0.239012 0.545679 11.00000 -1.20000 AFIX 0 C90 1 -0.170007 0.223003 0.637227 11.00000 0.25354 0.20357 = 0.21001 -0.06342 -0.00184 -0.05707 AFIX 43 H90 2 -0.183083 0.189567 0.639377 11.00000 -1.20000 AFIX 0 C91 1 -0.141892 0.245785 0.659151 11.00000 0.23781 0.17679 = 0.20130 -0.03759 -0.00762 -0.05255 AFIX 43 H91 2 -0.134781 0.228366 0.676509 11.00000 -1.20000 AFIX 0 C92 1 -0.123664 0.294865 0.655880 11.00000 0.16771 0.16209 = 0.17743 -0.02843 -0.00533 -0.01535 C93 1 -0.094526 0.324777 0.678142 11.00000 0.15538 0.17862 = 0.16358 -0.01218 -0.00416 -0.03834 AFIX 43 H93 2 -0.083425 0.309973 0.695812 11.00000 -1.20000 AFIX 0 C94 1 -0.053269 0.401397 0.692861 11.00000 0.10248 0.17326 = 0.14069 -0.02706 0.00311 -0.01338 C95 1 -0.063961 0.452803 0.694429 11.00000 0.08833 0.18074 = 0.16028 -0.02492 -0.01455 0.00405 AFIX 43 H95 2 -0.093564 0.466714 0.683256 11.00000 -1.20000 AFIX 0 C96 1 -0.032273 0.483957 0.711954 11.00000 0.09623 0.17027 = 0.13835 -0.03294 0.00696 0.00621 AFIX 43 H96 2 -0.040382 0.518923 0.713042 11.00000 -1.20000 AFIX 0 C97 1 0.011243 0.463993 0.727873 11.00000 0.07798 0.17812 = 0.12794 -0.03641 0.00901 -0.01221 C98 1 0.023164 0.412781 0.726093 11.00000 0.08953 0.17967 = 0.12572 -0.01204 -0.00103 0.00072 AFIX 43 H98 2 0.054019 0.399427 0.736519 11.00000 -1.20000 AFIX 0 C99 1 -0.009508 0.381283 0.709296 11.00000 0.12133 0.16354 = 0.12732 -0.02630 0.01011 -0.00033 AFIX 43 H99 2 -0.002294 0.346087 0.708902 11.00000 -1.20000 AFIX 0 same C301 > c320 C101 1 0.186653 0.479902 0.689466 11.00000 0.10868 0.18269 = 0.14321 -0.00322 0.00864 0.01980 C102 1 0.242951 0.469578 0.700667 11.00000 0.10864 0.17619 = 0.15131 0.02545 0.01607 0.02005 C103 1 0.295121 0.481344 0.689616 11.00000 0.11233 0.17669 = 0.13744 0.03040 0.03310 0.05158 AFIX 43 H103 2 0.297292 0.488347 0.670011 11.00000 -1.20000 AFIX 0 C104 1 0.342838 0.482588 0.707488 11.00000 0.11134 0.17306 = 0.16869 0.04800 0.02008 0.02429 C105 1 0.340823 0.468981 0.737655 11.00000 0.08910 0.17550 = 0.16367 0.04448 0.01233 0.01437 C106 1 0.378057 0.484505 0.760642 11.00000 0.09708 0.17296 = 0.17879 0.04911 0.00220 -0.00454 AFIX 43 H106 2 0.413678 0.495374 0.756601 11.00000 -1.20000 AFIX 0 C107 1 0.363146 0.483943 0.788407 11.00000 0.10053 0.17601 = 0.17411 0.04609 -0.00731 -0.02418 C108 1 0.305657 0.470083 0.794422 11.00000 0.10950 0.19779 = 0.14429 0.04116 -0.00483 -0.02911 C109 1 0.277442 0.484458 0.819042 11.00000 0.11405 0.20395 = 0.15468 0.01589 0.00131 -0.05567 AFIX 43 H109 2 0.297921 0.494351 0.835734 11.00000 -1.20000 AFIX 0 C110 1 0.220386 0.484175 0.818919 11.00000 0.11830 0.21713 = 0.13354 0.00917 0.00670 -0.06001 C111 1 0.187596 0.469553 0.793648 11.00000 0.11823 0.20567 = 0.13002 0.00482 -0.00456 -0.02649 C112 1 0.131475 0.480887 0.785424 11.00000 0.10932 0.21583 = 0.13285 -0.02879 0.00505 -0.02338 AFIX 43 H112 2 0.106997 0.488145 0.799770 11.00000 -1.20000 AFIX 0 C113 1 0.112544 0.481561 0.758242 11.00000 0.09420 0.21661 = 0.13711 -0.03628 -0.00043 -0.01200 C114 1 0.148579 0.467368 0.734810 11.00000 0.09380 0.18086 = 0.13695 -0.01154 0.00358 0.00447 C115 1 0.142010 0.479263 0.706707 11.00000 0.09975 0.17846 = 0.14233 0.00290 0.00462 0.01121 AFIX 43 H115 2 0.106694 0.487202 0.698764 11.00000 -1.20000 AFIX 0 C116 1 0.244483 0.448614 0.727114 11.00000 0.10196 0.17638 = 0.13543 0.01260 0.01060 0.00035 C117 1 0.292737 0.448729 0.746098 11.00000 0.09700 0.18048 = 0.15226 0.04035 0.00808 -0.00556 C118 1 0.275489 0.447732 0.774034 11.00000 0.09481 0.21318 = 0.14114 0.03711 -0.00878 -0.02311 C119 1 0.218374 0.446251 0.772461 11.00000 0.09808 0.20813 = 0.13776 0.01804 0.00527 -0.02235 C120 1 0.198287 0.449779 0.743752 11.00000 0.09680 0.17978 = 0.13927 -0.00090 0.00360 -0.00015 S6 5 0.042830 0.272057 0.766543 11.00000 0.11689 0.18102 = 0.15087 -0.04857 0.00752 0.00760 S7 5 0.206445 0.262843 0.855690 11.00000 0.11265 0.16795 = 0.12685 -0.01275 0.00464 -0.01634 S8 5 0.413996 0.263402 0.805639 11.00000 0.10013 0.17629 = 0.19401 0.02565 0.01241 -0.00428 S9 5 0.376649 0.270522 0.687313 11.00000 0.15651 0.25778 = 0.18544 0.06689 0.07339 0.07381 S10 5 0.148728 0.271640 0.663638 11.00000 0.17905 0.22310 = 0.14449 -0.01789 0.00804 0.07685 N101 3 -0.032769 0.408764 0.951187 11.00000 0.11996 0.14193 = 0.10715 -0.00697 0.03014 -0.00062 N102 3 -0.063274 0.453314 0.902395 11.00000 0.10197 0.10796 = 0.13179 -0.01036 0.02495 0.01807 N103 3 -0.048585 0.397517 0.858113 11.00000 0.10088 0.12613 = 0.13577 -0.00933 0.02559 0.00022 N104 3 0.525209 0.380147 0.965733 11.00000 0.14275 0.17062 = 0.17131 -0.00090 -0.00651 -0.02166 N105 3 0.443615 0.441153 0.948985 11.00000 0.22252 0.17230 = 0.24996 -0.04850 -0.02107 -0.03324 N106 3 0.358502 0.390423 0.928481 11.00000 0.17697 0.26747 = 0.27685 -0.16950 -0.01019 -0.01508 N107 3 0.713261 0.451726 0.744642 11.00000 0.11886 0.15718 = 0.18214 -0.01065 0.04704 -0.01839 N108 3 0.649635 0.490700 0.781689 11.00000 0.13504 0.14727 = 0.16124 0.00203 0.04185 0.00555 N109 3 0.582972 0.423527 0.798298 11.00000 0.10998 0.13367 = 0.17656 0.01242 0.03116 0.00368 N110 3 0.311683 0.432871 0.507097 11.00000 0.20119 0.15124 = 0.13019 0.00487 -0.00594 0.02276 N111 3 0.358796 0.480448 0.550913 11.00000 0.10828 0.12864 = 0.15542 0.00071 0.02527 0.01651 N112 3 0.381695 0.419052 0.593293 11.00000 0.08896 0.16682 = 0.15436 0.00714 0.00681 0.03064 N113 3 -0.199620 0.420730 0.636568 11.00000 0.12118 0.20981 = 0.20309 -0.08131 -0.03221 0.01450 N114 3 -0.112194 0.469141 0.619798 11.00000 0.14312 0.17416 = 0.13575 -0.03290 -0.04097 0.02799 N115 3 -0.026583 0.412589 0.623570 11.00000 0.12604 0.16731 = 0.13441 -0.01805 -0.00239 0.01566 C201 1 -0.017359 0.385781 0.975066 11.00000 0.14077 0.17042 = 0.11098 0.00079 0.02394 0.00077 AFIX 43 H201 2 -0.000126 0.353760 0.974294 11.00000 -1.20000 AFIX 0 C202 1 -0.025760 0.407375 1.001476 11.00000 0.14484 0.18090 = 0.10910 0.00969 0.04314 -0.00271 AFIX 43 H202 2 -0.014421 0.389694 1.018242 11.00000 -1.20000 AFIX 0 C203 1 -0.050311 0.454046 1.003518 11.00000 0.14221 0.18802 = 0.14253 -0.00964 0.03060 -0.00070 AFIX 43 H203 2 -0.056328 0.468514 1.021458 11.00000 -1.20000 AFIX 0 C204 1 -0.066157 0.479563 0.978337 11.00000 0.11877 0.16198 = 0.14342 -0.02341 0.02754 0.00999 C205 1 -0.056510 0.454955 0.952622 11.00000 0.11601 0.13716 = 0.13481 -0.01722 0.02546 -0.00388 C206 1 -0.071977 0.479107 0.926385 11.00000 0.11768 0.12567 = 0.14348 -0.02139 0.03076 0.01368 C207 1 -0.094946 0.528048 0.926228 11.00000 0.13317 0.12956 = 0.15145 -0.02623 0.02239 0.02420 C208 1 -0.105599 0.550869 0.952637 11.00000 0.14796 0.15427 = 0.15115 -0.03507 0.02172 0.02451 AFIX 43 H208 2 -0.124177 0.582284 0.952953 11.00000 -1.20000 AFIX 0 C209 1 -0.089547 0.528260 0.977082 11.00000 0.14421 0.16405 = 0.14804 -0.04177 0.01472 0.01531 AFIX 43 H209 2 -0.094124 0.545795 0.994309 11.00000 -1.20000 AFIX 0 C210 1 -0.109601 0.548575 0.899571 11.00000 0.16849 0.15515 = 0.15651 -0.01198 0.02312 0.03915 AFIX 43 H210 2 -0.128323 0.579925 0.898336 11.00000 -1.20000 AFIX 0 C211 1 -0.097116 0.523720 0.875123 11.00000 0.17409 0.13418 = 0.15233 0.00112 0.02930 0.05159 AFIX 43 H211 2 -0.103369 0.539027 0.857081 11.00000 -1.20000 AFIX 0 C212 1 -0.075050 0.475462 0.877769 11.00000 0.13258 0.12970 = 0.14361 -0.00310 0.00952 0.03052 C213 1 -0.062131 0.443978 0.853618 11.00000 0.12021 0.14582 = 0.13878 -0.00691 0.01630 0.03036 AFIX 43 H213 2 -0.063685 0.457482 0.834989 11.00000 -1.20000 AFIX 0 C214 1 -0.027054 0.368939 0.836090 11.00000 0.10061 0.12842 = 0.11991 -0.00567 0.00838 0.00846 C215 1 -0.037640 0.317633 0.833883 11.00000 0.08905 0.12842 = 0.14184 -0.00741 0.01561 0.00870 AFIX 43 H215 2 -0.061592 0.302222 0.846430 11.00000 -1.20000 AFIX 0 C216 1 -0.013628 0.288561 0.813547 11.00000 0.09169 0.13342 = 0.13522 -0.01610 0.00460 0.00467 AFIX 43 H216 2 -0.019943 0.253214 0.812861 11.00000 -1.20000 AFIX 0 C217 1 0.019527 0.310774 0.794222 11.00000 0.09522 0.14171 = 0.12535 -0.03635 0.00945 -0.00884 C218 1 0.030089 0.361822 0.796512 11.00000 0.10126 0.13923 = 0.11949 -0.02597 0.00593 -0.00081 AFIX 43 H218 2 0.054204 0.377148 0.784018 11.00000 -1.20000 AFIX 0 C219 1 0.006342 0.390865 0.816544 11.00000 0.09426 0.12457 = 0.12061 -0.01196 0.00498 0.01086 AFIX 43 H219 2 0.012734 0.426207 0.817083 11.00000 -1.20000 AFIX 0 C221 1 0.569380 0.352661 0.968529 11.00000 0.15929 0.17377 = 0.11479 -0.00923 -0.01950 -0.01010 AFIX 43 H221 2 0.567423 0.318930 0.961765 11.00000 -1.20000 AFIX 0 C222 1 0.619297 0.369310 0.980755 11.00000 0.15978 0.20003 = 0.15923 0.00758 -0.02607 -0.03587 AFIX 43 H222 2 0.646956 0.346066 0.986828 11.00000 -1.20000 AFIX 0 C223 1 0.626857 0.419581 0.983636 11.00000 0.21943 0.20638 = 0.25374 -0.00504 -0.05218 -0.03324 AFIX 43 H223 2 0.660935 0.431773 0.991266 11.00000 -1.20000 AFIX 0 C224 1 0.585006 0.454779 0.975521 11.00000 0.22449 0.19290 = 0.22442 0.00471 -0.03163 -0.03454 C225 1 0.535172 0.431479 0.966228 11.00000 0.21887 0.17360 = 0.21152 0.00083 -0.01423 -0.02528 C226 1 0.489817 0.464887 0.959055 11.00000 0.23048 0.15584 = 0.18830 0.00070 -0.02183 -0.03582 C227 1 0.496097 0.518293 0.961886 11.00000 0.24904 0.14638 = 0.12557 0.01979 -0.00935 -0.05044 C228 1 0.546193 0.539183 0.973638 11.00000 0.23576 0.14860 = 0.15260 0.02432 0.02052 -0.05448 AFIX 43 H228 2 0.548228 0.573695 0.979005 11.00000 -1.20000 AFIX 0 C229 1 0.590609 0.508975 0.976981 11.00000 0.23655 0.20040 = 0.17130 0.01127 -0.00434 -0.03790 AFIX 43 H229 2 0.625706 0.523563 0.980310 11.00000 -1.20000 AFIX 0 C230 1 0.446868 0.545628 0.957893 11.00000 0.25292 0.14434 = 0.20151 0.01042 -0.01693 -0.04831 AFIX 43 H230 2 0.444545 0.579625 0.964068 11.00000 -1.20000 AFIX 0 C231 1 0.402125 0.521858 0.944805 11.00000 0.27004 0.17905 = 0.24208 -0.00809 -0.04707 -0.04063 AFIX 43 H231 2 0.371006 0.541291 0.938982 11.00000 -1.20000 AFIX 0 C232 1 0.401780 0.469993 0.939989 11.00000 0.22741 0.18777 = 0.26101 -0.03116 -0.02175 -0.03361 C233 1 0.355284 0.439217 0.929529 11.00000 0.21520 0.26023 = 0.25392 -0.11750 -0.00161 -0.03355 AFIX 43 H233 2 0.322176 0.455351 0.923404 11.00000 -1.20000 AFIX 0 C234 1 0.318700 0.361423 0.912364 11.00000 0.16797 0.26220 = 0.18742 -0.12195 -0.00084 -0.01545 C235 1 0.315052 0.309826 0.916677 11.00000 0.11051 0.27382 = 0.11894 -0.07368 0.01977 -0.02145 AFIX 43 H235 2 0.335961 0.294793 0.931919 11.00000 -1.20000 AFIX 0 C236 1 0.281357 0.279494 0.899130 11.00000 0.11767 0.24317 = 0.12996 -0.03955 0.01506 -0.03285 AFIX 43 H236 2 0.278976 0.244303 0.902656 11.00000 -1.20000 AFIX 0 C237 1 0.251556 0.300732 0.876677 11.00000 0.10004 0.21771 = 0.14278 -0.04104 0.01811 -0.01615 C238 1 0.256948 0.351626 0.871446 11.00000 0.14377 0.21115 = 0.22899 -0.04874 -0.02894 -0.01352 AFIX 43 H238 2 0.238091 0.366015 0.855339 11.00000 -1.20000 AFIX 0 C239 1 0.289339 0.382275 0.889212 11.00000 0.18774 0.22716 = 0.25792 -0.09394 -0.02722 0.00066 AFIX 43 H239 2 0.291477 0.417448 0.885582 11.00000 -1.20000 AFIX 0 C241 1 0.742840 0.431729 0.724851 11.00000 0.13276 0.19115 = 0.17992 -0.03713 0.04968 -0.03688 AFIX 43 H241 2 0.736375 0.397702 0.719333 11.00000 -1.20000 AFIX 0 C242 1 0.782710 0.458742 0.712008 11.00000 0.17578 0.22501 = 0.15968 -0.05574 0.05708 -0.06771 AFIX 43 H242 2 0.804056 0.442644 0.698476 11.00000 -1.20000 AFIX 0 C243 1 0.791830 0.508084 0.718470 11.00000 0.21871 0.19031 = 0.19297 -0.00451 0.09783 -0.05451 AFIX 43 H243 2 0.819414 0.526348 0.709534 11.00000 -1.20000 AFIX 0 C244 1 0.760151 0.531946 0.738482 11.00000 0.22727 0.17347 = 0.18793 -0.01699 0.09902 -0.06284 C245 1 0.719391 0.501964 0.749652 11.00000 0.17406 0.15746 = 0.17202 -0.01554 0.06798 -0.03761 C246 1 0.687505 0.522363 0.771888 11.00000 0.19446 0.15127 = 0.20427 -0.01055 0.08437 -0.02021 C247 1 0.700262 0.569762 0.784308 11.00000 0.27770 0.15487 = 0.27877 -0.04019 0.12805 -0.04045 C248 1 0.742303 0.598421 0.771776 11.00000 0.29574 0.17390 = 0.27161 -0.04636 0.13062 -0.06899 AFIX 43 H248 2 0.750372 0.631350 0.778734 11.00000 -1.20000 AFIX 0 C249 1 0.770762 0.580016 0.750386 11.00000 0.29039 0.16040 = 0.24524 -0.01573 0.12106 -0.06264 AFIX 43 H249 2 0.798847 0.600093 0.743116 11.00000 -1.20000 AFIX 0 C250 1 0.664263 0.584762 0.805250 11.00000 0.31246 0.13926 = 0.30605 -0.02459 0.16374 -0.03278 AFIX 43 H250 2 0.671198 0.615124 0.815489 11.00000 -1.20000 AFIX 0 C251 1 0.619342 0.555956 0.810984 11.00000 0.29045 0.14101 = 0.28043 -0.02765 0.14512 -0.02464 AFIX 43 H251 2 0.591563 0.569287 0.822051 11.00000 -1.20000 AFIX 0 C252 1 0.615364 0.507252 0.800345 11.00000 0.18145 0.13527 = 0.20630 -0.00559 0.08770 0.00261 C253 1 0.576278 0.467901 0.807283 11.00000 0.14148 0.14020 = 0.19503 0.00683 0.06150 0.01452 AFIX 43 H253 2 0.546285 0.475657 0.818396 11.00000 -1.20000 AFIX 0 C254 1 0.542771 0.386870 0.800420 11.00000 0.10121 0.14121 = 0.16997 0.00908 0.02972 0.00752 C255 1 0.556211 0.338800 0.810116 11.00000 0.10171 0.13744 = 0.17200 0.00354 0.03018 0.00448 AFIX 43 H255 2 0.593048 0.331168 0.815661 11.00000 -1.20000 AFIX 0 C256 1 0.516840 0.301937 0.811817 11.00000 0.09116 0.14014 = 0.17356 0.00914 0.03120 0.01000 AFIX 43 H256 2 0.526280 0.269664 0.819312 11.00000 -1.20000 AFIX 0 C257 1 0.463061 0.312243 0.802481 11.00000 0.09661 0.14610 = 0.19655 0.02668 0.02086 0.00085 C258 1 0.450256 0.358887 0.790392 11.00000 0.10362 0.16264 = 0.23395 0.05102 0.00584 -0.00648 AFIX 43 H258 2 0.414708 0.364792 0.782133 11.00000 -1.20000 AFIX 0 C259 1 0.489054 0.396692 0.790347 11.00000 0.10470 0.15737 = 0.21229 0.04253 0.02141 -0.00240 AFIX 43 H259 2 0.479322 0.429330 0.783491 11.00000 -1.20000 AFIX 0 C261 1 0.286334 0.408664 0.485832 11.00000 0.29201 0.18943 = 0.14949 -0.01474 -0.05452 0.03097 AFIX 43 H261 2 0.279926 0.373467 0.487459 11.00000 -1.20000 AFIX 0 C262 1 0.268745 0.433640 0.461018 11.00000 0.36887 0.20501 = 0.17681 0.01292 -0.08366 0.01207 AFIX 43 H262 2 0.250716 0.415229 0.446040 11.00000 -1.20000 AFIX 0 C263 1 0.277088 0.483820 0.458051 11.00000 0.33855 0.20852 = 0.19441 0.02070 -0.05990 0.00944 AFIX 43 H263 2 0.264185 0.500509 0.441225 11.00000 -1.20000 AFIX 0 C264 1 0.304739 0.511226 0.479763 11.00000 0.24850 0.17795 = 0.16994 0.02851 -0.01172 0.02136 C265 1 0.318285 0.483535 0.504524 11.00000 0.15857 0.14829 = 0.15663 0.00859 0.02120 0.03246 C266 1 0.342974 0.509336 0.528609 11.00000 0.12667 0.14377 = 0.14812 0.00988 0.03852 0.02278 C267 1 0.351300 0.562249 0.528554 11.00000 0.13882 0.13929 = 0.19585 0.01773 0.02803 0.02721 C268 1 0.333410 0.587920 0.503383 11.00000 0.16769 0.16078 = 0.22487 0.03520 0.01078 0.03454 AFIX 43 H268 2 0.337743 0.623497 0.502601 11.00000 -1.20000 AFIX 0 C269 1 0.310517 0.563984 0.480515 11.00000 0.21100 0.17203 = 0.19342 0.04478 0.01313 0.03067 AFIX 43 H269 2 0.298000 0.583278 0.464534 11.00000 -1.20000 AFIX 0 C270 1 0.376407 0.582311 0.553293 11.00000 0.17644 0.16046 = 0.22858 -0.00323 0.01264 0.00134 AFIX 43 H270 2 0.383173 0.617575 0.554208 11.00000 -1.20000 AFIX 0 C271 1 0.391455 0.553425 0.576000 11.00000 0.15283 0.16391 = 0.18898 -0.03124 0.00016 -0.01316 AFIX 43 H271 2 0.407844 0.567957 0.592731 11.00000 -1.20000 AFIX 0 C272 1 0.382217 0.502370 0.574024 11.00000 0.09767 0.15647 = 0.16264 -0.02003 0.02024 0.01812 C273 1 0.390879 0.466398 0.597059 11.00000 0.09432 0.18331 = 0.15814 -0.01497 0.00686 0.01310 AFIX 43 H273 2 0.403555 0.478108 0.615220 11.00000 -1.20000 AFIX 0 C274 1 0.381083 0.384505 0.615802 11.00000 0.10225 0.18678 = 0.16143 0.01310 0.03465 0.02977 C275 1 0.395802 0.334155 0.611658 11.00000 0.11819 0.17401 = 0.15806 0.01767 0.02867 0.02556 AFIX 43 H275 2 0.405550 0.323128 0.593500 11.00000 -1.20000 AFIX 0 C276 1 0.396168 0.300799 0.633735 11.00000 0.12836 0.19477 = 0.16070 0.02398 0.02792 0.04997 AFIX 43 H276 2 0.410507 0.267823 0.631564 11.00000 -1.20000 AFIX 0 C277 1 0.375594 0.315100 0.659318 11.00000 0.12982 0.21799 = 0.17058 0.03502 0.04265 0.06107 C278 1 0.357026 0.364172 0.663026 11.00000 0.11320 0.21129 = 0.18320 0.03174 0.05440 0.04518 AFIX 43 H278 2 0.341255 0.373376 0.680192 11.00000 -1.20000 AFIX 0 C279 1 0.361491 0.399569 0.641764 11.00000 0.10584 0.19750 = 0.15682 0.00870 0.02710 0.03495 AFIX 43 H279 2 0.351390 0.433675 0.644742 11.00000 -1.20000 AFIX 0 C281 1 -0.242968 0.397168 0.645563 11.00000 0.10913 0.22830 = 0.24754 -0.08943 -0.03104 0.01009 AFIX 43 H281 2 -0.239671 0.362714 0.650912 11.00000 -1.20000 AFIX 0 C282 1 -0.293312 0.420981 0.647492 11.00000 0.11709 0.26390 = 0.26990 -0.08465 -0.03741 0.03308 AFIX 43 H282 2 -0.322343 0.403820 0.655872 11.00000 -1.20000 AFIX 0 C283 1 -0.300985 0.468575 0.637444 11.00000 0.13724 0.27283 = 0.24685 -0.08636 -0.04267 0.04486 AFIX 43 H283 2 -0.336403 0.483104 0.636329 11.00000 -1.20000 AFIX 0 C284 1 -0.255673 0.496277 0.628657 11.00000 0.16348 0.24607 = 0.22436 -0.08445 -0.03391 0.04993 C285 1 -0.205420 0.469907 0.629414 11.00000 0.15072 0.21473 = 0.17489 -0.07735 -0.03704 0.03591 C286 1 -0.159276 0.495308 0.618740 11.00000 0.16509 0.21410 = 0.14191 -0.04206 -0.03647 0.05349 C287 1 -0.162249 0.546469 0.610005 11.00000 0.18435 0.21756 = 0.14592 -0.03581 -0.03631 0.06610 C288 1 -0.213803 0.571688 0.609809 11.00000 0.19360 0.23103 = 0.18853 -0.05862 -0.05400 0.07678 AFIX 43 H288 2 -0.217039 0.605763 0.603728 11.00000 -1.20000 AFIX 0 C289 1 -0.257872 0.546451 0.618380 11.00000 0.17617 0.26419 = 0.20980 -0.06004 -0.04986 0.08066 AFIX 43 H289 2 -0.292087 0.563268 0.617458 11.00000 -1.20000 AFIX 0 C290 1 -0.112281 0.568810 0.602831 11.00000 0.19901 0.22744 = 0.17789 -0.00320 -0.02931 0.06094 AFIX 43 H290 2 -0.111544 0.603535 0.597898 11.00000 -1.20000 AFIX 0 C291 1 -0.065648 0.541514 0.602894 11.00000 0.17666 0.19847 = 0.17502 0.01179 -0.01130 0.03452 AFIX 43 H291 2 -0.033005 0.555829 0.596544 11.00000 -1.20000 AFIX 0 C292 1 -0.066837 0.492020 0.612493 11.00000 0.15944 0.17570 = 0.15602 -0.01895 -0.02306 0.02239 C293 1 -0.019306 0.458756 0.616313 11.00000 0.14033 0.17194 = 0.14982 -0.00478 -0.00427 0.00677 AFIX 43 H293 2 0.016305 0.471110 0.613473 11.00000 -1.20000 AFIX 0 C294 1 0.016668 0.380770 0.633559 11.00000 0.12138 0.16199 = 0.14992 -0.03099 0.00334 0.02037 C295 1 0.015489 0.329996 0.626238 11.00000 0.13913 0.15677 = 0.16893 -0.02090 0.01287 0.01354 AFIX 43 H295 2 -0.013812 0.317682 0.614241 11.00000 -1.20000 AFIX 0 C296 1 0.055643 0.297068 0.635905 11.00000 0.14974 0.16432 = 0.15656 -0.02776 0.01206 0.02777 AFIX 43 H296 2 0.054762 0.262632 0.630336 11.00000 -1.20000 AFIX 0 C297 1 0.097046 0.315203 0.653809 11.00000 0.12903 0.18702 = 0.15132 -0.02170 0.02447 0.03660 C298 1 0.099827 0.366210 0.661076 11.00000 0.11291 0.18037 = 0.13715 -0.01060 0.01353 0.02495 AFIX 43 H298 2 0.128876 0.378111 0.673379 11.00000 -1.20000 AFIX 0 C299 1 0.060563 0.399436 0.650465 11.00000 0.10259 0.17272 = 0.15534 -0.00806 0.00527 0.01428 AFIX 43 H299 2 0.063331 0.434446 0.654589 11.00000 -1.20000 AFIX 0 C301 1 0.191142 0.298483 0.690684 11.00000 0.15813 0.23897 = 0.11802 0.00744 0.02173 0.05816 C302 1 0.166271 0.311554 0.717912 11.00000 0.12535 0.18432 = 0.12584 -0.01048 0.00971 0.05117 C303 1 0.113593 0.300176 0.727493 11.00000 0.12507 0.20106 = 0.14251 -0.03042 0.01330 0.03446 AFIX 43 H303 2 0.083923 0.294064 0.714214 11.00000 -1.20000 AFIX 0 C304 1 0.105653 0.298011 0.757180 11.00000 0.09357 0.18194 = 0.14429 -0.01944 0.00383 0.03353 C305 1 0.148487 0.310859 0.778618 11.00000 0.10041 0.15532 = 0.13387 -0.02693 0.01557 0.02083 C306 1 0.153597 0.292892 0.807711 11.00000 0.10310 0.16658 = 0.13280 -0.03381 0.00827 -0.01359 AFIX 43 H306 2 0.122098 0.282125 0.816853 11.00000 -1.20000 AFIX 0 C307 1 0.204045 0.291420 0.822096 11.00000 0.10204 0.16796 = 0.13690 -0.02649 0.01391 -0.00413 C308 1 0.254174 0.307446 0.807194 11.00000 0.09262 0.16649 = 0.13767 -0.00772 0.00355 -0.01192 C309 1 0.309208 0.290974 0.814670 11.00000 0.08997 0.18243 = 0.14990 0.01184 0.00265 -0.01824 AFIX 43 H309 2 0.317862 0.279232 0.833349 11.00000 -1.20000 AFIX 0 C310 1 0.350019 0.291839 0.795196 11.00000 0.08858 0.19895 = 0.15545 0.02674 0.01004 0.00553 C311 1 0.337654 0.304817 0.765799 11.00000 0.09705 0.23070 = 0.15958 0.03426 0.02379 0.02178 C312 1 0.365334 0.294576 0.740615 11.00000 0.12014 0.23426 = 0.16561 0.04230 0.03837 0.02681 AFIX 43 H312 2 0.402463 0.284502 0.742682 11.00000 -1.20000 AFIX 0 C313 1 0.342541 0.298187 0.714158 11.00000 0.13678 0.22806 = 0.16443 0.03908 0.03397 0.04574 C314 1 0.282880 0.311285 0.710089 11.00000 0.13896 0.22805 = 0.14254 0.02689 0.04384 0.04943 C315 1 0.247405 0.300929 0.687265 11.00000 0.15453 0.24294 = 0.12870 0.02358 0.03434 0.08303 AFIX 43 H315 2 0.261161 0.295421 0.669128 11.00000 -1.20000 AFIX 0 C316 1 0.203561 0.330322 0.737514 11.00000 0.11486 0.18834 = 0.13177 0.00344 0.00920 0.03740 C317 1 0.195419 0.329600 0.768107 11.00000 0.10228 0.17173 = 0.13175 -0.01429 0.01357 0.02052 C318 1 0.246927 0.328261 0.781841 11.00000 0.10215 0.19425 = 0.13310 0.00211 0.00916 0.01367 C319 1 0.286162 0.329799 0.761256 11.00000 0.10025 0.20380 = 0.14182 0.01496 0.01160 0.02269 C320 1 0.260865 0.330800 0.733475 11.00000 0.11991 0.18507 = 0.13599 0.01448 0.02348 0.03852 same 0.01 B13 > B24 B1 7 0.245536 0.701569 0.750079 11.00000 0.16685 0.18098 = 0.17079 -0.00836 0.01127 -0.00117 AFIX 153 H1A 2 0.242249 0.743691 0.749260 11.00000 -1.20000 AFIX 0 B2 7 0.251435 0.578672 0.752257 11.00000 0.17057 0.18535 = 0.15301 -0.00011 0.00656 0.00171 AFIX 153 H2A 2 0.252446 0.536446 0.752903 11.00000 -1.20000 AFIX 0 B3 7 0.203959 0.665538 0.770519 11.00000 0.17711 0.19178 = 0.15987 -0.01887 0.01053 -0.01330 AFIX 153 H3A 2 0.173304 0.683389 0.784091 11.00000 -1.20000 AFIX 0 B4 7 0.273652 0.667902 0.779960 11.00000 0.17996 0.19743 = 0.16074 -0.00765 0.00040 -0.01819 AFIX 153 H4 2 0.289468 0.688544 0.799364 11.00000 -1.20000 AFIX 0 B5 7 0.311773 0.667281 0.749824 11.00000 0.16973 0.18787 = 0.18146 0.00613 0.00799 0.00191 AFIX 153 H5 2 0.352508 0.685988 0.748750 11.00000 -1.20000 AFIX 0 B6 7 0.263220 0.664198 0.720148 11.00000 0.17740 0.18430 = 0.15725 -0.00155 0.01829 0.00091 AFIX 153 H6 2 0.272998 0.681224 0.699351 11.00000 -1.20000 AFIX 0 B7 7 0.194941 0.666210 0.733026 11.00000 0.17050 0.18588 = 0.15802 -0.00919 0.01083 0.00329 AFIX 153 H7 2 0.159547 0.684014 0.720884 11.00000 -1.20000 AFIX 0 B8 7 0.189003 0.610589 0.752992 11.00000 0.17285 0.17840 = 0.16337 -0.01791 0.02147 0.00027 AFIX 153 H8A 2 0.148283 0.591751 0.753767 11.00000 -1.20000 AFIX 0 B9 7 0.238755 0.610900 0.782630 11.00000 0.19018 0.18674 = 0.16292 -0.01216 0.00970 -0.01074 AFIX 153 H9A 2 0.231693 0.591506 0.803148 11.00000 -1.20000 AFIX 0 B10 7 0.303076 0.615518 0.769421 11.00000 0.18045 0.19470 = 0.16910 0.00749 -0.00536 -0.00449 AFIX 153 H10A 2 0.339624 0.600068 0.781696 11.00000 -1.20000 AFIX 0 B11 7 0.292916 0.609867 0.732145 11.00000 0.17082 0.19129 = 0.16547 0.00182 0.01385 0.00383 AFIX 153 H11A 2 0.321597 0.588842 0.718774 11.00000 -1.20000 AFIX 0 B12 7 0.228951 0.610171 0.724025 11.00000 0.17002 0.18480 = 0.14801 -0.00747 0.00810 0.00498 AFIX 153 H12 2 0.214119 0.589253 0.704531 11.00000 -1.20000 AFIX 0 B13 7 0.133971 0.347310 0.966994 11.00000 0.13659 0.20202 = 0.17017 0.03217 0.00243 -0.00064 AFIX 153 H13A 2 0.116899 0.381587 0.955873 11.00000 -1.20000 AFIX 0 B14 7 0.183090 0.248904 1.001085 11.00000 0.13670 0.21455 = 0.16363 0.04234 0.00536 0.00637 AFIX 153 H14 2 0.199694 0.215542 1.013253 11.00000 -1.20000 AFIX 0 B15 7 0.178795 0.351946 0.996352 11.00000 0.14937 0.20466 = 0.17199 0.02060 -0.00080 -0.01118 AFIX 153 H15A 2 0.193102 0.389463 1.004726 11.00000 -1.20000 AFIX 0 B16 7 0.202849 0.327197 0.965131 11.00000 0.12778 0.22461 = 0.16293 0.04480 0.01778 -0.00102 AFIX 153 H16A 2 0.231963 0.348890 0.952336 11.00000 -1.20000 AFIX 0 B17 7 0.153499 0.288873 0.948050 11.00000 0.14375 0.22596 = 0.14795 0.02734 0.00744 0.01824 AFIX 153 H17 2 0.149454 0.283798 0.924524 11.00000 -1.20000 AFIX 0 B18 7 0.095906 0.289569 0.969859 11.00000 0.12716 0.19112 = 0.14626 0.03157 0.00192 0.00824 AFIX 153 H18A 2 0.053651 0.284585 0.960134 11.00000 -1.20000 AFIX 0 B19 7 0.110475 0.331901 0.999526 11.00000 0.13660 0.20230 = 0.15685 0.01873 0.00668 0.00841 AFIX 153 H19A 2 0.078215 0.354537 1.009587 11.00000 -1.20000 AFIX 0 B20 7 0.165677 0.304189 1.019041 11.00000 0.13926 0.21825 = 0.14425 0.02752 -0.00637 -0.01202 AFIX 153 H20 2 0.169231 0.309152 1.042582 11.00000 -1.20000 AFIX 0 B21 7 0.224313 0.300411 0.997498 11.00000 0.13460 0.22347 = 0.17053 0.02989 -0.00032 -0.00266 AFIX 153 H21A 2 0.267272 0.301956 1.006694 11.00000 -1.20000 AFIX 0 B22 7 0.206250 0.265034 0.967559 11.00000 0.12310 0.22826 = 0.16387 0.02407 0.01199 0.01051 AFIX 153 H22A 2 0.237883 0.243763 0.956205 11.00000 -1.20000 AFIX 0 B23 7 0.140469 0.240656 0.973288 11.00000 0.11391 0.20308 = 0.15946 0.02265 0.01521 0.01667 AFIX 153 H23A 2 0.127384 0.201671 0.966815 11.00000 -1.20000 AFIX 0 B24 7 0.118666 0.265687 1.001151 11.00000 0.13060 0.20443 = 0.13912 0.03070 0.00453 -0.00738 AFIX 153 H24 2 0.089728 0.243220 1.013654 11.00000 -1.20000 AFIX 0 PART 1 S1A 5 0.545713 0.431299 0.597232 10.50000 0.16319 0.19255 = 0.19016 0.00544 0.01628 0.00058 S2A 5 0.550993 0.535520 0.579107 10.50000 0.17335 0.18328 = 0.17910 -0.01007 0.01762 0.00771 F1A 8 0.491935 0.436022 0.642282 10.50000 0.17389 0.21199 = 0.18944 0.00819 0.01978 0.00063 F2A 8 0.563773 0.391195 0.647369 10.50000 0.19905 0.21425 = 0.19648 0.01429 0.00615 0.00852 F3A 8 0.567715 0.475899 0.646291 10.50000 0.18698 0.21292 = 0.18598 -0.00108 0.01310 0.00259 F4A 8 0.568410 0.491912 0.531007 10.50000 0.16970 0.17860 = 0.17705 -0.00694 0.01888 -0.01947 F5A 8 0.578628 0.573390 0.532837 10.50000 0.19683 0.18301 = 0.20825 0.02783 0.01870 -0.00294 F6A 8 0.496379 0.534607 0.531388 10.50000 0.18291 0.18810 = 0.20435 -0.00012 -0.01045 -0.00998 O1A 4 0.602874 0.428391 0.592407 10.50000 0.15410 0.20359 = 0.20067 0.01648 0.01869 0.01492 O2A 4 0.510301 0.390043 0.589223 10.50000 0.16705 0.17481 = 0.19793 0.02090 0.01304 -0.01251 O3A 4 0.606924 0.537341 0.587963 10.50000 0.17562 0.21138 = 0.19520 -0.01865 -0.01452 -0.01048 O4A 4 0.518786 0.578456 0.586555 10.50000 0.19504 0.17616 = 0.20237 0.00162 0.03207 -0.00628 N1A 3 0.518064 0.483768 0.585752 10.50000 0.16379 0.17596 = 0.17869 0.00199 0.01822 0.00487 C1A 1 0.544031 0.433612 0.635972 10.50000 0.17614 0.19611 = 0.18874 0.00545 0.01915 0.00305 C2A 1 0.548997 0.534684 0.540155 10.50000 0.17657 0.18523 = 0.18320 0.00256 0.01000 -0.00186 PART 2 S1G 5 0.525717 0.537295 0.562733 10.25000 0.17462 0.18381 = 0.17870 -0.00010 0.01949 0.00177 S2G 5 0.530432 0.500996 0.621759 10.25000 0.17195 0.19212 = 0.18563 0.00265 0.01907 0.00310 F4G 8 0.502815 0.407114 0.623804 10.25000 0.17871 O3G 4 0.578701 0.529716 0.626936 10.25000 0.19265 O4G 4 0.484224 0.508512 0.638579 10.25000 0.18193 F3G 8 0.596993 0.475505 0.544472 10.25000 0.17829 F2G 8 0.630273 0.526828 0.575123 10.25000 0.18427 C1G 1 0.595201 0.522750 0.553061 10.25000 0.18411 O1G 4 0.526367 0.588545 0.571554 10.25000 0.18349 F5G 8 0.584310 0.415486 0.613210 10.25000 0.18672 O2G 4 0.491189 0.521992 0.538867 10.25000 0.17797 C2G 1 0.547349 0.434790 0.629602 10.25000 0.18627 N1G 3 0.510536 0.498712 0.588165 10.25000 0.17598 F1G 8 0.612919 0.554520 0.534169 10.25000 0.18781 F6G 8 0.562972 0.428499 0.656294 10.25000 0.18004 PART 0 S1B 5 0.454430 0.698126 0.941544 10.60000 0.21702 0.21943 = 0.20794 0.04303 0.00816 -0.00259 S2B 5 0.509377 0.674327 0.894598 10.60000 0.17319 0.25470 = 0.23225 -0.00845 0.01055 0.01218 F2B 8 0.358228 0.725740 0.948289 10.60000 0.25579 0.28164 = 0.23725 -0.06876 0.01227 0.00317 F4B 8 0.572848 0.619788 0.866618 10.60000 0.40662 0.25260 = 0.20934 -0.02147 0.10137 0.06178 F5B 8 0.575001 0.611419 0.913228 10.60000 0.29424 0.27461 = 0.21763 0.00512 0.04347 0.07147 F1B 8 0.373253 0.713180 0.904353 10.60000 0.24108 0.30182 = 0.20171 0.07467 0.01003 -0.03054 F6B 8 0.511557 0.580925 0.887326 10.60000 0.26812 0.25967 = 0.43622 -0.11641 0.09919 -0.01481 F3B 8 0.366631 0.648255 0.932757 10.60000 0.27481 0.21861 = 0.22230 0.04023 -0.02983 -0.00475 O2B 4 0.456598 0.682970 0.970360 10.60000 0.25493 0.28880 = 0.17186 0.06802 -0.00586 -0.07640 O4B 4 0.465607 0.665395 0.874232 10.60000 0.19704 0.38629 = 0.23196 -0.04027 -0.05953 -0.03918 O1B 4 0.468283 0.748481 0.932521 10.60000 0.38371 0.22363 = 0.22443 0.08929 -0.08362 -0.07800 O3B 4 0.551020 0.710644 0.895560 10.60000 0.18574 0.20271 = 0.19231 -0.02934 0.01798 -0.03951 N1B 3 0.487655 0.656642 0.925013 10.60000 0.22024 0.25267 = 0.22821 0.04309 0.03244 0.00181 C1B 1 0.382020 0.695874 0.930282 10.60000 0.24092 0.21310 = 0.18213 0.02498 0.01020 0.02043 C2B 1 0.548061 0.616054 0.889023 10.60000 0.26005 0.21543 = 0.21731 -0.00984 0.04443 0.00830 PART 0 S1C 5 0.625224 0.469593 0.891682 11.00000 0.13983 0.20534 = 0.26702 -0.02556 0.01886 0.01193 F1C 8 0.582951 0.381938 0.882462 11.00000 0.15518 0.22046 = 0.40086 0.00929 0.00519 0.01092 F2C 8 0.659504 0.390652 0.865127 11.00000 0.27744 0.20217 = 0.31727 -0.00492 0.11360 0.01061 F3C 8 0.652518 0.379298 0.908729 11.00000 0.27678 0.23065 = 0.26072 -0.01640 -0.01489 0.03887 O1C 4 0.593185 0.475056 0.915453 11.00000 0.16418 0.26593 = 0.25086 -0.08762 -0.00866 0.00636 O2C 4 0.597936 0.488981 0.865853 11.00000 0.27102 0.22114 = 0.25875 0.02955 -0.09132 0.01894 N1C 3 0.685034 0.486149 0.887551 11.00000 0.19201 0.21711 = 0.29605 -0.02022 0.00429 0.01025 C1C 1 0.629118 0.401676 0.886014 11.00000 0.12835 0.18936 = 0.27161 -0.00888 0.02073 0.03221 PART 1 S2C 5 0.725201 0.498238 0.915149 41.00000 0.14033 0.17540 = 0.25271 -0.02828 0.03570 -0.00029 O3C 4 0.779560 0.487476 0.908236 41.00000 0.20205 O4C 4 0.703970 0.475759 0.940006 41.00000 0.28565 F4C 8 0.739456 0.591128 0.899907 41.00000 0.25861 F5C 8 0.669802 0.578879 0.925656 41.00000 0.26821 F6C 8 0.749115 0.575281 0.945270 41.00000 0.28395 C2C 1 0.721283 0.566325 0.921726 41.00000 0.22164 PART 2 S2H 5 0.737645 0.519712 0.890701 -41.00000 0.19629 0.19933 = 0.24461 0.02520 0.04571 0.00332 F6H 8 0.692638 0.603370 0.894793 -41.00000 0.28600 F5H 8 0.772140 0.596877 0.918863 -41.00000 0.17895 F4H 8 0.698973 0.569815 0.935442 -41.00000 0.29988 O3H 4 0.777216 0.491513 0.907521 -41.00000 0.20326 O4H 4 0.749411 0.540206 0.863678 -41.00000 0.34116 C2H 1 0.724808 0.576032 0.911916 -41.00000 0.23277 PART 0 S1D 5 0.084695 0.612992 0.918218 10.60000 0.41949 0.35009 = 0.28152 -0.04237 0.14795 0.04471 S2D 5 0.164086 0.585228 0.959825 10.60000 0.35938 0.25071 = 0.35302 -0.07846 0.09994 -0.03770 F2D 8 0.010930 0.670500 0.892592 10.60000 0.55132 0.44698 = 0.36788 -0.02525 -0.03586 0.03981 F5D 8 0.243906 0.634094 0.940764 10.60000 0.29920 0.30749 = 0.37784 -0.05945 0.08252 0.00455 F6D 8 0.263224 0.557797 0.954213 10.60000 0.34585 0.36064 = 0.48258 0.03018 0.03551 -0.03096 F4D 8 0.217426 0.574842 0.914684 10.60000 0.42064 0.39803 = 0.33628 -0.08627 0.09847 -0.04894 F3D 8 0.020134 0.684691 0.937302 10.60000 0.45305 0.48042 = 0.31387 0.03774 0.13874 0.12793 F1D 8 0.085724 0.707523 0.912821 10.60000 0.54503 0.41147 = 0.24349 0.09927 0.05208 -0.07466 O4D 4 0.179230 0.600152 0.988289 10.60000 0.45330 0.23868 = 0.27780 -0.10944 0.03409 -0.01730 O1D 4 0.043905 0.576118 0.924435 10.60000 0.31357 0.30828 = 0.16131 -0.07498 0.12371 -0.03170 O2D 4 0.120106 0.609989 0.895203 10.60000 0.35363 0.28214 = 0.25996 0.00769 0.13436 -0.07883 O3D 4 0.148239 0.533708 0.953354 10.60000 0.41241 0.32093 = 0.21296 -0.12369 0.10628 -0.06859 N1D 3 0.122158 0.627173 0.946832 10.60000 0.32080 0.31314 = 0.28050 -0.03876 0.09706 -0.05466 C1D 1 0.047031 0.672687 0.914063 10.60000 0.44532 0.33717 = 0.26780 -0.02234 0.08505 0.01466 C2D 1 0.227666 0.587956 0.941513 10.60000 0.33091 0.30851 = 0.33802 -0.06488 0.06574 -0.01722 PART 1 10.4 S1E 5 -0.125879 0.738514 0.592860 10.40000 0.17642 0.18106 = 0.18546 -0.00332 0.01696 0.00113 S2E 5 -0.148033 0.733818 0.525851 10.40000 0.21881 0.21529 = 0.23063 0.00409 0.00844 0.01013 F2E 8 -0.139456 0.734498 0.646109 10.40000 0.17420 0.14255 = 0.15002 -0.03053 0.05753 -0.04532 F6E 8 -0.175524 0.661252 0.494119 10.40000 0.25009 0.23389 = 0.22603 -0.01467 0.01749 0.02554 F1E 8 -0.198183 0.786449 0.619966 10.40000 0.17071 0.16275 = 0.22270 -0.04544 0.03571 -0.02352 F4E 8 -0.210047 0.670527 0.537275 10.40000 0.25035 0.22661 = 0.22222 0.01180 0.01857 0.00714 F3E 8 -0.215049 0.712857 0.622806 10.40000 0.17355 0.16261 = 0.23331 -0.00982 0.01391 0.00851 F5E 8 -0.127566 0.638756 0.531289 10.40000 0.25289 0.22511 = 0.26200 0.01954 0.00498 0.01180 O2E 4 -0.109642 0.686680 0.596870 10.40000 0.16882 0.17240 = 0.21689 0.02599 0.02078 0.00370 O1E 4 -0.087384 0.778358 0.597921 10.40000 0.18037 0.18205 = 0.19590 -0.00654 0.02883 -0.01080 O3E 4 -0.188779 0.760848 0.509400 10.40000 0.19106 0.19548 = 0.18139 0.01294 -0.01181 -0.01067 O4E 4 -0.093374 0.731412 0.516639 10.40000 0.18813 0.21462 = 0.22481 0.00849 0.04876 0.00654 N1E 3 -0.147833 0.747413 0.559668 10.40000 0.19471 0.19476 = 0.19469 0.00848 0.01138 0.00726 C1E 1 -0.171131 0.743925 0.622397 10.40000 0.18406 0.18072 = 0.19510 -0.00833 0.02098 -0.00746 C2E 1 -0.168184 0.667433 0.521636 10.40000 0.21943 0.21196 = 0.22268 0.00301 0.00690 -0.00041 PART 2 S2F 5 -0.177450 0.698510 0.543236 10.25000 0.19366 0.19858 = 0.20165 0.00561 0.01471 0.00014 S1F 5 -0.179426 0.718246 0.604712 10.25000 0.19177 0.19129 = 0.19867 0.00800 0.01772 -0.00089 F1F 8 -0.140073 0.733800 0.661130 10.25000 0.18093 O1F 4 -0.204612 0.767328 0.607088 10.25000 0.18585 C1F 1 -0.130969 0.716093 0.635393 10.25000 0.18761 F3F 8 -0.115951 0.670423 0.644949 10.25000 0.18565 F4F 8 -0.107509 0.709875 0.503979 10.25000 0.21150 O3F 4 -0.209734 0.733156 0.526620 10.25000 0.20824 F5F 8 -0.087440 0.651562 0.535050 10.25000 0.23175 F2F 8 -0.086500 0.742854 0.630385 10.25000 0.17124 O2F 4 -0.211934 0.673985 0.602320 10.25000 0.21381 N1F 3 -0.151589 0.721257 0.573552 10.25000 0.19504 O4F 4 -0.202663 0.654532 0.554609 10.25000 0.22040 F6F 8 -0.143656 0.639123 0.501062 10.25000 0.22933 C2F 1 -0.127133 0.673980 0.519596 10.25000 0.21734 PART 0 C2S 1 0.210613 0.669555 0.857024 11.00000 0.44194 0.24912 = 0.33753 -0.09100 0.18083 -0.05632 AFIX 137 H2S1 2 0.193460 0.642353 0.867400 11.00000 -1.50000 H2S2 2 0.241920 0.656131 0.847441 11.00000 -1.50000 H2S3 2 0.184101 0.683662 0.842949 11.00000 -1.50000 AFIX 0 N1S 3 0.235926 0.747515 0.888458 11.00000 0.18522 0.21060 = 0.25103 -0.01116 0.06506 -0.00062 C1S 1 0.229194 0.709428 0.876994 11.00000 0.33555 0.23279 = 0.29702 -0.04599 0.17436 -0.06167 C5S 1 0.080503 0.181156 0.834505 10.50000 0.14894 C6S 1 0.084140 0.147947 0.810605 10.50000 0.22063 AFIX 137 H6S1 2 0.097990 0.166709 0.794646 10.50000 -1.50000 H6S2 2 0.047897 0.134447 0.805232 10.50000 -1.50000 H6S3 2 0.109008 0.120075 0.815666 10.50000 -1.50000 AFIX 0 N3S 3 0.079054 0.211833 0.851545 10.50000 0.14100 C3S 1 0.338477 0.581081 0.870309 10.50000 0.15099 N2S 3 0.347499 0.616208 0.854975 10.50000 0.23367 C4S 1 0.328791 0.536039 0.884443 10.50000 0.10559 N4S 3 0.019099 0.526091 0.831597 10.50000 0.12927 C7S 1 0.040010 0.564348 0.830482 10.50000 0.11936 C8S 1 0.075013 0.607905 0.825910 10.50000 0.20953 AFIX 137 H8S1 2 0.065916 0.635122 0.838862 10.50000 -1.50000 H8S2 2 0.069302 0.619560 0.806314 10.50000 -1.50000 H8S3 2 0.113279 0.598222 0.829492 10.50000 -1.50000 AFIX 0 HKLF 4 REM cut115_a.res in P2(1)/n REM wR2 = 0.3866, GooF = S = 1.121, Restrained GooF = 1.001 for all data REM R1 = 0.1263 for 10356 Fo > 4sig(Fo) and 0.1878 for all 21123 data REM 3580 parameters refined using 7987 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.783, deepest hole -0.482, 1-sigma level 0.094 Q1 1 0.4183 0.4009 0.9791 11.00000 0.05 0.78 Q2 1 0.2976 0.5205 0.9220 11.00000 0.05 0.70 Q3 1 0.0491 0.1414 0.8394 11.00000 0.05 0.64 Q4 1 0.3989 0.7396 0.9382 11.00000 0.05 0.58 Q5 1 -0.1734 0.6842 0.5754 11.00000 0.05 0.58 Q6 1 -0.1454 0.7528 0.6776 11.00000 0.05 0.54 Q7 1 0.4173 0.6673 0.9204 11.00000 0.05 0.54 Q8 1 -0.1198 0.7230 0.6520 11.00000 0.05 0.54 Q9 1 0.0986 0.1425 0.8294 11.00000 0.05 0.54 Q10 1 -0.2331 0.7033 0.6370 11.00000 0.05 0.52 ; _shelx_res_checksum 14088 _shelx_hkl_file ; -21 0 1 -0.56 3.28 -21 0 1 4.56 4.66 -21 0 2 -3.76 3.31 -21 0 2 2.41 4.60 -21 0 3 16.12 3.79 -21 0 3 8.68 5.03 -21 0 4 1.42 3.36 -21 0 4 -2.98 4.99 -21 0 5 14.18 3.62 -21 0 5 7.46 4.82 -21 0 6 -0.03 3.61 -21 0 6 0.14 4.66 -21 0 7 0.00 3.64 -21 0 7 -0.01 4.65 -21 0 8 -0.43 3.75 -21 0 8 -0.69 4.30 -21 0 9 16.10 4.15 -21 1 1 -2.69 3.15 -21 1 1 5.29 4.31 -21 -1 1 0.65 3.42 -21 -1 1 2.01 4.64 -21 1 2 0.71 3.33 -21 1 2 4.10 4.62 -21 -1 2 2.67 3.49 -21 -1 2 0.73 4.78 -21 1 3 1.75 3.33 -21 1 3 0.56 4.61 -21 -1 3 -0.45 3.55 -21 -1 3 4.82 4.84 -21 1 4 0.27 3.42 -21 1 4 0.00 4.61 -21 -1 4 4.87 3.39 -21 -1 4 1.78 5.04 -21 1 5 -1.00 3.57 -21 1 5 2.55 4.54 -21 -1 5 -0.29 3.52 -21 -1 5 1.35 4.82 -21 1 6 -3.21 3.60 -21 -1 6 -0.06 3.52 -21 -1 6 3.97 4.92 -21 1 7 0.15 3.62 -21 -1 7 -3.55 3.66 -21 -1 7 -3.99 5.01 -21 1 8 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24.93 8 -5 -10 13.17 2.98 -8 -5 10 17.26 3.54 -8 -5 10 17.17 3.56 -8 5 11 1.27 2.77 8 -5 -11 2.87 2.80 -8 -5 11 -0.94 3.37 -8 -5 11 4.51 3.00 -8 5 12 1.93 2.90 8 -5 -12 5.97 2.99 -8 -5 12 4.02 3.33 -8 -5 12 5.71 3.27 -8 5 13 55.04 5.39 -8 -5 13 47.71 5.61 -8 -5 13 61.31 5.65 -8 5 14 20.06 3.26 -8 -5 14 15.80 3.75 -8 5 15 101.40 8.99 8 -5 -15 98.35 8.92 -8 -5 15 115.99 9.20 -8 5 16 129.46 10.33 8 -5 -16 113.02 10.27 8 5 -16 106.72 10.29 -8 -5 16 138.42 10.45 -8 5 17 10.73 3.29 8 -5 -17 4.31 3.01 8 5 -17 7.78 3.29 -8 -5 17 8.73 3.54 -8 5 18 4.33 3.16 8 -5 -18 2.54 2.91 8 5 -18 3.91 3.21 -8 -5 18 3.90 3.19 -8 5 19 63.96 6.10 8 -5 -19 55.94 5.86 8 5 -19 58.85 5.96 -8 -5 19 67.73 6.14 -8 5 20 11.24 3.55 8 -5 -20 10.55 3.20 8 5 -20 14.77 3.43 -8 -5 20 13.36 3.55 -8 5 21 13.38 3.58 8 -5 -21 13.87 3.22 8 5 -21 19.48 3.60 -8 -5 21 13.64 3.54 -8 5 22 24.34 4.00 8 -5 -22 26.68 3.75 8 5 -22 24.41 3.88 -8 5 23 45.75 4.92 8 -5 -23 37.06 4.58 8 5 -23 38.52 4.77 -8 -5 23 36.69 4.82 8 -5 -24 0.99 3.01 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8 -6 -5 0.82 2.58 8 6 -5 4.97 3.25 -8 -6 5 0.00 3.38 -8 6 6 103.13 8.77 8 -6 -6 106.73 8.76 -8 -6 6 100.62 9.21 -8 6 7 -0.06 2.51 8 -6 -7 0.48 2.48 -8 -6 7 0.49 3.38 -8 -6 7 2.72 3.46 -8 6 8 20.08 3.14 8 -6 -8 20.41 3.10 -8 -6 8 24.23 3.74 -8 -6 8 22.05 3.97 8 -6 -9 27.11 3.45 -8 -6 9 17.86 3.84 -8 -6 9 25.87 4.10 8 -6 -10 130.33 10.53 -8 -6 10 121.14 10.76 -8 -6 10 124.55 10.71 -8 6 11 4.53 2.80 8 -6 -11 6.93 2.80 -8 -6 11 2.13 3.33 -8 -6 11 4.34 3.50 -8 6 12 43.95 4.31 8 -6 -12 35.24 4.20 -8 -6 12 37.04 4.55 -8 -6 12 29.86 4.61 -8 6 13 18.08 3.42 -8 -6 13 16.75 3.61 -8 6 14 87.55 7.89 -8 -6 14 88.36 8.04 -8 -6 14 91.32 8.10 -8 6 15 15.91 3.41 8 -6 -15 20.69 3.34 -8 -6 15 13.89 3.71 -8 -6 15 14.24 3.49 -8 6 16 2.24 3.01 8 -6 -16 0.59 3.02 -8 -6 16 3.58 3.46 -8 -6 16 3.17 3.38 -8 6 17 73.20 7.30 8 -6 -17 86.00 7.25 -8 -6 17 86.40 7.44 -8 -6 17 74.20 7.34 -8 6 18 1.94 3.20 8 -6 -18 0.19 2.98 -8 -6 18 2.55 3.35 -8 -6 18 -1.08 3.27 -8 6 19 -0.18 3.25 8 -6 -19 6.39 3.13 -8 -6 19 -1.90 3.46 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7.84 2.28 0 -4 -2 8.36 2.05 0 4 -2 9.98 2.07 0 4 3 66.62 6.41 0 -4 -3 77.76 6.35 0 4 -3 79.79 6.33 0 4 4 1064.59 83.92 0 -4 -4 1022.20 83.90 0 4 -4 1078.65 83.88 0 -4 4 1073.63 83.88 0 4 5 277.41 23.55 0 -4 -5 293.86 23.56 0 4 -5 300.57 23.50 0 -4 5 306.04 23.51 0 4 6 188.63 15.01 0 -4 -6 177.34 14.99 0 4 -6 196.39 14.93 0 -4 6 181.28 14.91 0 4 7 822.68 64.74 0 -4 -7 794.71 64.71 0 4 -7 834.68 64.70 0 -4 7 815.52 64.67 0 4 8 0.72 2.43 0 -4 -8 2.07 2.25 0 4 -8 6.56 1.85 0 -4 8 4.25 2.10 0 4 9 422.87 33.51 0 -4 -9 437.89 33.52 0 -4 9 413.67 33.47 0 -4 9 418.43 33.44 0 4 10 317.22 25.53 0 -4 -10 314.53 25.50 0 -4 10 330.00 25.42 0 -4 10 314.27 25.44 0 -4 -11 56.71 5.34 0 -4 11 62.84 5.03 0 -4 11 54.61 5.07 0 -4 -12 0.98 2.45 0 -4 12 5.91 1.99 0 4 13 442.04 35.62 0 -4 -13 452.71 35.59 0 4 14 124.58 11.18 0 -4 -14 132.95 11.08 0 4 -14 138.77 10.95 0 -4 14 137.57 10.91 0 4 15 134.71 11.74 0 4 -15 148.64 11.50 0 -4 15 139.46 11.44 0 4 16 79.39 7.15 0 4 -16 79.07 6.74 0 -4 16 82.23 6.74 0 4 17 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39.27 3.82 0 5 23 -0.17 3.42 0 5 -23 6.94 2.23 0 -5 23 3.99 2.30 0 5 24 50.02 5.39 0 5 -24 46.39 4.65 0 -5 24 52.64 4.62 0 5 25 18.55 3.92 0 5 -25 19.41 2.82 0 -5 25 21.73 2.83 0 -5 -26 51.88 4.48 0 5 -26 39.46 4.35 0 -5 26 44.79 4.33 0 5 27 -0.67 3.53 0 -5 -27 2.45 2.68 0 5 -27 1.24 2.41 0 -5 27 -0.53 2.32 0 5 28 3.21 3.50 0 -5 -28 -0.97 2.73 0 5 -28 -1.93 2.41 0 5 29 5.19 3.54 0 5 -29 -0.28 2.49 0 5 30 20.77 4.44 0 5 -30 28.05 3.40 0 -5 30 23.80 3.30 0 5 31 4.47 3.89 0 -5 -31 11.23 3.16 0 5 -31 5.89 2.70 0 -5 31 7.09 2.74 0 5 32 2.22 4.08 0 -5 -32 0.91 3.00 0 -5 32 2.71 2.52 0 5 33 1.36 3.85 0 -5 -33 -0.28 3.16 0 5 -33 0.88 2.93 0 -5 33 6.56 2.73 0 5 34 -2.95 4.16 0 -5 -34 1.44 3.20 0 5 -34 1.65 2.80 0 -5 34 0.75 2.66 0 5 35 -2.36 4.23 0 -5 -35 4.99 3.29 0 5 -35 1.43 2.89 0 -5 35 -0.01 2.83 0 5 36 1.95 4.33 0 -5 -36 5.25 3.33 0 5 37 -2.95 4.34 0 -5 -37 -1.56 3.39 0 -5 -38 -0.68 3.45 0 5 -38 0.24 3.04 0 -5 38 1.08 3.02 0 5 39 2.85 4.68 0 -5 -39 0.00 3.42 0 5 -39 3.23 3.10 0 -5 39 3.16 3.04 0 5 40 1.17 4.66 0 -5 -40 -1.12 3.64 0 5 -40 2.17 3.04 0 -5 40 0.17 3.19 0 6 0 178.30 14.43 0 -6 0 177.71 14.41 0 6 1 2214.10 176.96 0 -6 -1 2205.49 176.97 0 6 -1 2238.96 176.98 0 -6 1 2299.00 176.97 0 6 2 630.21 51.04 0 -6 -2 657.19 51.06 0 6 -2 646.29 51.03 0 -6 2 642.40 51.02 0 6 3 5298.29 422.93 0 -6 -3 5419.06 422.86 0 6 -3 5396.56 422.83 0 -6 3 5299.96 422.86 0 6 4 209.43 16.67 0 -6 -4 206.17 16.65 0 6 -4 203.50 16.59 0 6 5 202.93 17.09 0 -6 -5 215.40 17.12 0 6 -5 217.43 17.05 0 6 6 14.08 3.00 0 -6 -6 16.97 3.09 0 6 -6 18.27 2.98 0 6 7 57.61 6.07 0 -6 -7 66.11 5.95 0 6 -7 71.19 5.89 0 -6 7 67.07 5.88 0 6 8 204.79 15.99 0 -6 -8 184.99 15.95 0 6 -8 202.61 15.85 0 -6 8 195.20 15.87 0 -6 -9 107.30 9.09 0 6 -9 112.68 8.95 0 -6 9 104.22 9.00 0 -6 -10 60.63 5.62 0 6 -10 58.30 5.40 0 -6 10 61.76 5.43 0 6 11 10.30 3.10 0 -6 -11 13.59 2.96 0 6 -11 14.16 2.48 0 -6 11 12.84 2.64 0 6 12 3.85 3.06 0 -6 -12 9.49 2.77 0 -6 12 8.28 2.44 0 6 13 8.17 3.21 0 -6 -13 8.35 2.77 0 -6 13 7.92 2.34 0 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7.27 3.97 0 6 -29 4.76 2.62 0 -6 29 7.06 2.46 0 6 30 13.14 4.08 0 -6 -30 19.06 2.95 0 6 -30 14.09 3.02 0 -6 30 10.14 2.79 0 6 31 8.52 4.14 0 -6 -31 11.16 3.11 0 6 -31 8.63 3.00 0 -6 31 6.66 2.72 0 6 32 9.79 4.25 0 -6 -32 11.98 3.26 0 -6 32 6.83 2.73 0 6 33 -1.68 4.16 0 -6 -33 -0.04 3.23 0 6 -33 0.00 2.95 0 -6 33 -2.12 2.67 0 6 34 -0.19 4.28 0 -6 -34 -1.94 3.23 0 -6 34 -0.46 2.80 0 6 35 2.36 4.22 0 -6 -35 1.43 3.29 0 6 36 0.90 4.34 0 -6 -36 5.97 3.39 0 6 -36 1.11 2.87 0 -6 36 -3.12 3.00 0 6 37 -1.10 4.65 0 -6 -37 -1.25 3.58 0 6 -37 0.02 2.81 0 -6 37 -2.90 2.91 0 -6 -38 3.45 3.55 0 6 -38 6.38 2.97 0 -6 38 4.59 3.00 0 6 39 3.39 4.68 0 -6 -39 0.72 3.65 0 6 -39 2.20 3.00 0 -6 39 0.68 3.03 0 7 0 2.34 2.71 0 -7 0 -0.87 2.73 0 7 1 58.09 5.35 0 -7 -1 50.14 5.39 0 7 -1 56.61 5.43 0 -7 1 63.43 5.40 0 7 2 -1.26 2.89 0 -7 -2 2.13 2.76 0 7 -2 4.81 2.74 0 -7 2 2.34 2.70 0 7 3 49.10 4.87 0 -7 -3 49.44 4.73 0 7 -3 50.39 4.80 0 -7 3 43.30 4.63 0 7 4 368.03 29.35 0 -7 -4 356.54 29.33 0 7 -4 373.33 29.30 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4.14 -8 -6 -16 20.02 3.49 8 6 17 83.14 7.46 -8 -6 -17 73.78 7.08 8 6 18 1.42 3.60 -8 -6 -18 -0.18 3.09 -8 -6 -19 5.56 3.17 -8 -6 -20 0.32 2.97 8 6 21 5.89 3.82 -8 -6 -21 3.34 2.97 8 6 22 22.74 4.37 -8 -6 -22 25.02 3.64 8 6 23 -0.83 3.84 -8 -6 -23 -1.15 3.14 8 6 24 -1.11 4.04 8 6 25 -1.69 3.95 8 6 26 6.40 4.15 -8 -6 -26 1.78 3.24 8 6 27 11.40 4.17 -8 -6 -27 9.00 3.28 8 6 28 3.67 4.16 -8 -6 -28 -2.24 3.22 8 6 29 -3.81 4.21 -8 -6 -29 0.79 3.18 8 6 30 7.45 4.26 -8 -6 -30 8.97 3.26 8 6 31 31.81 4.95 -8 -6 -31 20.65 3.85 8 6 32 7.44 4.39 -8 -6 -32 3.95 3.34 8 6 33 0.38 4.45 -8 -6 -33 -1.67 3.21 8 6 34 -0.95 4.53 -8 -6 -34 3.60 3.37 -8 -6 -35 -1.21 3.38 8 7 0 78.20 7.55 -8 -7 0 74.86 7.59 -8 7 0 78.89 6.92 8 -7 0 87.09 6.93 8 7 1 21.35 4.20 -8 -7 -1 16.21 3.81 -8 7 -1 16.26 2.70 8 -7 1 19.95 2.72 8 7 2 -2.63 3.77 -8 -7 -2 6.95 3.35 -8 7 -2 1.88 2.10 8 7 3 1.78 3.76 -8 -7 -3 4.66 3.37 -8 7 -3 4.09 2.10 8 -7 3 9.03 2.13 8 7 4 0.17 3.68 -8 -7 -4 3.07 3.38 -8 7 -4 2.12 2.06 8 -7 4 -0.43 1.93 8 7 5 3.60 3.80 -8 -7 -5 4.34 3.55 -8 7 -5 2.85 2.00 8 -7 5 4.38 2.03 8 7 6 5.07 3.88 -8 -7 -6 8.72 3.40 8 -7 6 8.50 1.94 8 7 7 69.58 6.46 -8 -7 -7 66.77 6.21 -8 7 -7 56.44 5.25 8 -7 7 63.65 5.29 8 7 8 2.30 3.69 -8 -7 -8 1.61 3.36 -8 7 -8 0.69 1.76 8 -7 8 2.57 1.75 8 7 9 2.51 3.90 -8 -7 -9 3.87 3.34 -8 7 -9 0.19 1.77 8 -7 9 0.95 1.68 8 7 10 12.80 4.04 -8 -7 -10 10.30 3.46 -8 7 -10 11.11 1.90 8 -7 10 13.18 1.88 8 7 11 47.42 5.29 -8 -7 -11 48.33 4.90 -8 7 -11 38.24 3.71 8 -7 11 41.45 3.65 8 7 12 13.76 4.07 -8 -7 -12 12.53 3.44 -8 7 -12 8.14 1.72 8 -7 12 10.24 1.60 8 7 13 12.81 3.92 -8 -7 -13 19.52 3.46 -8 7 -13 9.92 1.61 8 -7 13 7.69 1.48 8 7 14 8.26 4.07 -8 -7 -14 -0.33 2.47 -8 7 -14 2.29 1.20 8 7 15 69.20 4.98 -8 -7 -15 21.06 3.23 8 7 16 15.00 4.26 -8 -7 -16 26.81 3.40 8 7 17 20.01 4.42 -8 -7 -17 23.30 3.73 -8 -7 -18 26.63 3.85 -8 -7 -19 30.31 4.11 8 7 20 11.73 4.16 -8 -7 -20 8.39 3.35 8 7 21 0.82 3.92 -8 -7 -21 -0.38 3.00 8 7 22 2.85 4.06 8 7 23 3.42 4.04 8 7 24 6.15 4.09 -8 -7 -24 2.94 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8 9 13.28 4.08 -8 -8 -9 5.71 3.54 -8 8 -9 8.81 2.12 8 -8 9 12.56 1.98 8 8 10 1.99 4.01 -8 -8 -10 10.49 3.57 -8 8 -10 7.33 1.91 8 -8 10 5.56 1.77 8 8 11 20.75 4.49 -8 -8 -11 28.03 3.93 -8 8 -11 14.74 2.41 8 -8 11 24.24 2.30 8 8 12 -0.98 3.92 -8 -8 -12 -0.88 3.24 -8 8 -12 0.78 1.61 8 -8 12 2.39 1.40 8 8 13 2.65 3.97 -8 -8 -13 6.12 3.38 -8 8 -13 4.21 1.55 8 -8 13 4.23 1.38 8 8 14 1.91 3.87 -8 -8 -14 6.60 3.22 -8 8 -14 3.07 1.43 8 -8 14 3.57 1.25 8 8 15 -1.34 4.06 -8 -8 -15 -2.35 3.25 -8 8 -15 1.34 1.18 -8 -8 -16 7.44 3.23 -8 -8 -17 1.18 2.49 8 8 18 4.17 4.17 -8 -8 -18 1.20 1.83 8 8 19 3.69 4.12 -8 -8 -19 10.56 2.91 8 8 20 0.00 3.95 -8 -8 -20 0.72 3.25 8 8 21 35.23 5.15 8 8 22 2.44 4.13 8 8 23 2.45 4.20 -8 -8 -23 1.28 3.33 8 8 24 6.87 4.34 -8 -8 -24 0.86 3.45 8 8 25 26.04 5.01 -8 -8 -25 28.34 4.32 8 8 26 6.33 4.39 -8 -8 -26 8.79 3.54 8 8 27 2.51 4.43 -8 -8 -27 0.69 3.48 8 8 28 -1.39 4.38 -8 -8 -28 3.17 3.60 8 8 29 9.11 4.65 -8 -8 -29 4.02 3.51 8 8 30 8.83 4.83 -8 -8 -30 4.69 3.50 8 8 31 6.10 4.78 -8 -8 -31 5.75 3.77 8 8 32 1.19 4.65 -8 -8 -32 2.63 3.59 -8 -8 -33 5.69 3.55 8 8 34 1.23 4.94 -8 -8 -34 0.88 3.48 8 9 0 2.21 3.94 -8 -9 0 -0.07 3.65 -8 9 0 1.31 2.43 8 -9 0 -0.71 2.27 8 9 1 37.13 5.00 -8 -9 -1 33.22 4.71 -8 9 -1 32.54 3.73 8 -9 1 36.56 3.70 8 9 2 247.96 18.19 -8 -9 -2 230.46 18.14 -8 9 -2 204.95 17.71 8 9 3 26.59 4.39 -8 -9 -3 24.75 4.29 -8 9 -3 24.50 3.15 8 9 4 9.39 4.03 -8 -9 -4 8.27 3.69 -8 9 -4 6.34 2.46 8 -9 4 13.37 2.34 8 9 5 1.36 3.90 -8 -9 -5 1.37 3.37 -8 9 -5 0.63 2.22 8 -9 5 0.25 2.01 8 9 6 90.92 8.60 -8 -9 -6 93.21 8.47 8 -9 6 92.21 7.66 8 9 7 1.83 3.93 -8 -9 -7 -1.62 3.51 8 -9 7 -0.07 1.90 8 9 8 14.03 4.08 -8 -9 -8 8.07 3.72 -8 9 -8 9.38 2.18 8 -9 8 10.96 2.05 8 9 9 4.13 3.82 -8 -9 -9 0.38 3.37 -8 9 -9 1.83 2.01 8 -9 9 2.68 1.66 8 9 10 3.35 3.96 -8 -9 -10 5.50 3.49 -8 9 -10 3.46 1.95 8 -9 10 6.50 1.74 8 9 11 -1.11 4.06 -8 -9 -11 -3.20 3.44 -8 9 -11 1.20 1.79 8 -9 11 1.99 1.57 8 9 12 32.32 4.52 -8 -9 -12 24.36 3.85 -8 9 -12 20.62 2.55 8 -9 12 21.23 2.38 8 9 13 2.72 4.15 -8 -9 -13 3.33 3.52 -8 9 -13 1.75 1.65 8 -9 13 1.82 1.37 8 9 14 40.19 4.87 -8 -9 -14 32.80 4.15 -8 9 -14 24.25 2.65 8 -9 14 25.66 2.49 -8 -9 -15 51.63 4.75 -8 9 -15 38.03 3.30 8 -9 15 33.86 3.15 -8 -9 -16 15.69 3.51 -8 9 -16 9.54 1.45 8 -9 16 8.71 1.16 8 9 17 32.05 5.02 -8 -9 -17 27.02 4.27 8 9 18 -1.94 4.16 -8 -9 -18 -0.01 3.28 8 9 19 9.69 4.45 -8 -9 -19 14.86 3.48 8 9 20 37.97 5.49 8 9 21 1.90 4.30 8 9 22 7.27 4.39 -8 -9 -22 14.03 3.15 8 9 23 5.43 4.45 -8 -9 -23 0.38 3.47 8 9 24 4.13 4.63 -8 -9 -24 4.14 3.54 8 9 25 0.20 4.50 -8 -9 -25 0.11 3.56 8 9 26 3.57 4.60 -8 -9 -26 5.46 3.72 8 9 27 10.31 4.89 -8 -9 -27 11.09 3.81 8 9 28 -5.82 4.72 -8 -9 -28 -1.53 3.77 8 9 29 0.00 4.63 -8 -9 -29 5.27 3.73 8 9 30 3.95 4.73 -8 -9 -30 -0.83 3.79 -8 -9 -31 0.45 3.70 -8 -9 -32 2.14 3.58 8 9 33 -0.88 5.05 -8 -9 -33 2.07 3.70 8 10 0 108.99 9.83 -8 -10 0 103.61 9.67 -8 10 0 105.53 9.21 8 -10 0 115.80 9.15 8 10 1 39.42 5.00 -8 -10 -1 36.46 4.82 -8 10 -1 36.04 3.91 8 -10 1 32.76 3.75 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17 42 -1.14 0.00 -14 17 42 -0.04 0.00 -13 17 42 -0.55 0.00 -12 17 42 -0.92 0.00 -11 17 42 1.47 0.00 -10 17 42 0.86 0.00 -9 17 42 -0.03 0.00 -8 17 42 3.05 0.00 -7 17 42 -2.15 0.00 -6 17 42 0.76 0.00 -5 17 42 -0.22 0.00 -4 17 42 1.77 0.00 -3 17 42 -0.46 0.00 -2 17 42 -1.33 0.00 -1 17 42 -0.94 0.00 0 17 42 -2.58 0.00 1 17 42 0.32 0.00 2 17 42 -0.38 0.00 3 17 42 -1.24 0.00 4 17 42 2.38 0.00 5 17 42 0.04 0.00 6 17 42 0.22 0.00 7 17 42 1.95 0.00 8 17 42 -1.88 0.00 9 17 42 -0.43 0.00 10 17 42 -1.45 0.00 11 17 42 0.15 0.00 12 17 42 -0.78 0.00 13 17 42 -0.36 0.00 14 17 42 3.22 0.00 15 17 42 -2.64 0.00 16 17 42 1.54 0.00 -17 18 42 -1.01 0.00 -16 18 42 1.42 0.00 -15 18 42 1.36 0.00 -14 18 42 -0.21 0.00 -13 18 42 0.95 0.00 -12 18 42 1.14 0.00 -11 18 42 -0.59 0.00 -10 18 42 0.78 0.00 -9 18 42 -2.74 0.00 -8 18 42 1.45 0.00 -7 18 42 -0.31 0.00 -6 18 42 0.76 0.00 -5 18 42 -0.22 0.00 -4 18 42 -1.62 0.00 -3 18 42 0.25 0.00 -2 18 42 -4.48 0.00 -1 18 42 2.72 0.00 0 18 42 -0.69 0.00 1 18 42 1.99 0.00 2 18 42 -1.16 0.00 3 18 42 -0.70 0.00 4 18 42 -2.18 0.00 5 18 42 -0.53 0.00 6 18 42 -3.24 0.00 7 18 42 2.34 0.00 8 18 42 -5.54 0.00 9 18 42 0.03 0.00 10 18 42 -0.73 0.00 11 18 42 -2.41 0.00 12 18 42 2.37 0.00 13 18 42 0.08 0.00 14 18 42 3.16 0.00 15 18 42 -0.96 0.00 -16 19 42 -0.59 0.00 -15 19 42 0.28 0.00 -14 19 42 -0.60 0.00 -13 19 42 2.76 0.00 -12 19 42 1.19 0.00 -11 19 42 0.11 0.00 -10 19 42 0.12 0.00 -9 19 42 -1.35 0.00 -8 19 42 -2.36 0.00 -7 19 42 1.12 0.00 -6 19 42 -1.03 0.00 -5 19 42 1.47 0.00 -4 19 42 1.51 0.00 -3 19 42 2.43 0.00 -2 19 42 1.09 0.00 -1 19 42 1.98 0.00 0 19 42 0.65 0.00 1 19 42 -1.69 0.00 2 19 42 -3.65 0.00 3 19 42 1.30 0.00 4 19 42 -3.93 0.00 5 19 42 4.53 0.00 6 19 42 -3.45 0.00 7 19 42 0.85 0.00 8 19 42 1.52 0.00 9 19 42 -3.12 0.00 10 19 42 4.45 0.00 11 19 42 -4.70 0.00 12 19 42 0.35 0.00 13 19 42 0.19 0.00 14 19 42 -1.41 0.00 -15 20 42 -0.39 0.00 -14 20 42 0.24 0.00 -13 20 42 0.31 0.00 -12 20 42 -0.90 0.00 -11 20 42 -0.95 0.00 -10 20 42 0.50 0.00 -9 20 42 -3.30 0.00 -8 20 42 0.60 0.00 -7 20 42 0.87 0.00 -6 20 42 -0.34 0.00 -5 20 42 0.94 0.00 -4 20 42 0.63 0.00 -3 20 42 -1.21 0.00 -2 20 42 -1.23 0.00 -1 20 42 -2.61 0.00 0 20 42 0.59 0.00 1 20 42 0.33 0.00 2 20 42 0.15 0.00 3 20 42 3.64 0.00 4 20 42 -2.00 0.00 5 20 42 2.76 0.00 6 20 42 -1.62 0.00 7 20 42 1.07 0.00 8 20 42 2.08 0.00 9 20 42 -2.48 0.00 10 20 42 -1.49 0.00 11 20 42 -1.67 0.00 12 20 42 -0.93 0.00 13 20 42 1.61 0.00 -14 21 42 -1.53 0.00 -13 21 42 0.43 0.00 -12 21 42 -0.64 0.00 -11 21 42 -0.46 0.00 -10 21 42 3.28 0.00 -9 21 42 -0.11 0.00 -8 21 42 1.08 0.00 -7 21 42 -0.22 0.00 -6 21 42 -0.32 0.00 -5 21 42 -0.02 0.00 -4 21 42 -1.98 0.00 -3 21 42 -4.43 0.00 -2 21 42 3.14 0.00 -1 21 42 2.24 0.00 0 21 42 0.93 0.00 1 21 42 0.98 0.00 2 21 42 -1.88 0.00 3 21 42 -0.01 0.00 4 21 42 -0.12 0.00 5 21 42 -3.19 0.00 6 21 42 4.20 0.00 7 21 42 -2.58 0.00 8 21 42 3.11 0.00 9 21 42 -1.94 0.00 10 21 42 1.51 0.00 11 21 42 0.51 0.00 12 21 42 -1.92 0.00 -12 22 42 1.16 0.00 -11 22 42 -1.15 0.00 -10 22 42 -0.60 0.00 -9 22 42 -1.66 0.00 -8 22 42 -1.65 0.00 -7 22 42 0.05 0.00 -6 22 42 -1.10 0.00 -5 22 42 2.83 0.00 -4 22 42 1.54 0.00 -3 22 42 -1.50 0.00 -2 22 42 0.37 0.00 -1 22 42 0.09 0.00 0 22 42 -4.58 0.00 1 22 42 -1.88 0.00 2 22 42 0.82 0.00 3 22 42 0.28 0.00 4 22 42 5.47 0.00 5 22 42 -2.70 0.00 6 22 42 2.35 0.00 7 22 42 0.52 0.00 8 22 42 1.70 0.00 9 22 42 1.64 0.00 10 22 42 0.94 0.00 -11 23 42 -1.02 0.00 -10 23 42 0.06 0.00 -9 23 42 2.44 0.00 -8 23 42 1.17 0.00 -7 23 42 1.23 0.00 -6 23 42 -0.51 0.00 -5 23 42 -1.78 0.00 -4 23 42 -0.06 0.00 -3 23 42 -2.63 0.00 -2 23 42 -2.74 0.00 -1 23 42 4.25 0.00 0 23 42 -0.51 0.00 1 23 42 0.21 0.00 2 23 42 0.45 0.00 3 23 42 -1.38 0.00 4 23 42 1.16 0.00 5 23 42 -3.11 0.00 6 23 42 2.24 0.00 7 23 42 0.86 0.00 8 23 42 -2.53 0.00 -8 24 42 -0.54 0.00 -7 24 42 -0.75 0.00 -6 24 42 -0.94 0.00 -5 24 42 0.78 0.00 -4 24 42 0.98 0.00 -3 24 42 1.37 0.00 -2 24 42 -0.42 0.00 -1 24 42 2.18 0.00 0 24 42 0.09 0.00 1 24 42 -2.99 0.00 2 24 42 1.81 0.00 3 24 42 -1.62 0.00 4 24 42 1.08 0.00 5 24 42 -2.98 0.00 6 24 42 -0.44 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 230318) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.511 -0.037 -0.011 7261 2134 ' ' 2 0.264 -0.038 0.525 89 21 ' ' 3 0.736 0.037 0.475 88 21 ' ' 4 0.236 0.462 0.975 89 21 ' ' 5 0.764 0.538 1.025 88 21 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 10 0 0 8.076 0 1 1 0.854 0 0 2 0.836 9 0 3 7.438 -9 4 3 7.895 -3 11 4 8.709 -11 0 7 9.214 -5 10 7 8.920 8 0 8 7.433 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL cut115_a.res in P2(1)/n CELL 24.5549 26.5080 47.3015 90.00 93.07 90.00 SPGR P21/n # Solvent Accessible Volume = 7641 # Electrons Found in S.A.V. = 2217 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.132 0.369 0.318 ! 3.92 eA-3 C102 0.106 0.407 0.317 ! 3.48 eA-3 C103 0.014 0.370 0.341 ! 2.99 eA-3 Q104 0.519 0.374 0.347 ! 2.74 eA-3 C105 0.412 0.345 0.327 ! 2.54 eA-3 C106 0.821 0.696 0.814 ! 2.28 eA-3 C107 0.188 0.354 0.308 ! 2.24 eA-3 C108 0.145 0.217 0.163 ! 2.11 eA-3 Q109 0.867 0.686 0.687 ! 2.06 eA-3 Q110 0.625 0.148 0.845 ! 1.95 eA-3 C111 0.916 0.693 0.715 ! 1.78 eA-3 C112 0.598 0.111 0.779 ! 1.77 eA-3 C113 0.523 0.705 0.807 ! 1.75 eA-3 C114 0.950 0.843 0.291 ! 1.75 eA-3 C115 0.339 0.183 0.241 ! 1.72 eA-3 C116 0.502 0.231 0.743 ! 1.72 eA-3 C117 0.402 0.297 0.348 ! 1.63 eA-3 C118 0.528 0.952 0.162 ! 1.63 eA-3 C119 0.723 0.891 0.046 ! 1.56 eA-3 C120 0.669 0.843 0.068 ! 1.56 eA-3 C121 0.215 0.119 0.856 ! 1.55 eA-3 C122 0.914 0.126 0.776 ! 1.54 eA-3 C123 0.437 0.645 0.812 ! 1.52 eA-3 C124 0.539 0.133 0.810 ! 1.51 eA-3 C125 0.497 0.261 0.193 ! 1.51 eA-3 C126 0.119 0.883 0.144 ! 1.48 eA-3 C127 0.209 0.139 0.078 ! 1.47 eA-3 Q128 0.531 0.662 0.651 ! 1.46 eA-3 C129 0.073 0.602 0.674 ! 1.45 eA-3 C130 0.177 0.338 0.156 ! 1.43 eA-3 C131 0.165 0.323 0.134 ! 1.42 eA-3 C132 0.362 0.991 0.302 ! 1.42 eA-3 C133 0.396 0.963 0.281 ! 1.41 eA-3 C134 0.364 0.861 0.347 ! 1.40 eA-3 C135 0.641 0.163 0.662 ! 1.39 eA-3 C136 0.564 0.707 0.751 ! 1.39 eA-3 C137 0.351 0.962 0.018 ! 1.39 eA-3 C138 0.622 0.902 0.730 ! 1.37 eA-3 C139 0.320 0.576 0.637 ! 1.35 eA-3 C140 0.119 0.624 0.234 ! 1.35 eA-3 C141 0.274 0.183 0.207 ! 1.32 eA-3 C142 0.494 0.720 0.421 ! 1.32 eA-3 Q143 0.804 0.476 0.018 ! 1.30 eA-3 C144 0.611 0.009 0.997 ! 1.30 eA-3 C145 0.078 0.227 0.148 ! 1.28 eA-3 Q146 0.704 0.007 0.463 ! 1.27 eA-3 Q147 0.202 0.952 0.521 ! 1.26 eA-3 C148 0.876 0.517 0.479 ! 1.25 eA-3 C149 0.013 0.115 0.704 ! 1.25 eA-3 C150 0.491 0.370 0.253 ! 1.24 eA-3 Q151 0.203 0.398 0.169 ! 1.24 eA-3 C152 0.335 0.852 0.316 ! 1.23 eA-3 C153 0.019 0.853 0.244 ! 1.23 eA-3 C154 0.875 0.552 0.484 ! 1.21 eA-3 Q155 0.483 0.756 0.434 ! 1.20 eA-3 C156 0.436 0.866 0.343 ! 1.20 eA-3 C157 0.071 0.500 0.488 ! 1.20 eA-3 C158 0.507 0.337 0.227 ! 1.20 eA-3 C159 0.236 0.477 0.981 ! 1.19 eA-3 C160 0.576 0.984 0.993 ! 1.19 eA-3 C161 0.034 0.678 0.752 ! 1.18 eA-3 C162 0.009 0.582 0.658 ! 1.18 eA-3 C163 0.032 0.881 0.155 ! 1.17 eA-3 C164 0.970 0.852 0.262 ! 1.16 eA-3 C165 0.659 0.107 0.666 ! 1.15 eA-3 Q166 0.430 0.681 0.355 ! 1.15 eA-3 C167 0.331 0.243 0.234 ! 1.15 eA-3 C168 0.924 0.133 0.799 ! 1.14 eA-3 C169 0.541 0.912 0.165 ! 1.14 eA-3 C170 0.713 0.010 0.498 ! 1.12 eA-3 C171 0.103 0.616 0.601 ! 1.11 eA-3 C172 0.304 0.616 0.622 ! 1.11 eA-3 C173 0.962 0.796 0.310 ! 1.11 eA-3 Q174 0.356 0.750 0.176 ! 1.10 eA-3 Q175 0.692 0.034 0.003 ! 1.09 eA-3 C176 0.321 0.979 0.991 ! 1.09 eA-3 C177 0.822 0.122 0.837 ! 1.09 eA-3 C178 0.784 0.280 0.718 ! 1.08 eA-3 C179 0.428 0.048 0.916 ! 1.08 eA-3 Q180 0.969 0.617 0.631 ! 1.08 eA-3 C181 0.399 0.862 0.338 ! 1.08 eA-3 C182 0.643 0.845 0.149 ! 1.06 eA-3 Q183 0.939 0.562 0.798 ! 1.06 eA-3 Q184 0.594 0.258 0.061 ! 1.06 eA-3 Q185 0.671 0.056 0.697 ! 1.05 eA-3 C186 0.619 0.900 0.031 ! 1.05 eA-3 Q187 0.228 0.296 0.362 ! 1.05 eA-3 Q188 0.783 0.579 0.807 ! 1.04 eA-3 C189 0.435 0.383 0.307 ! 1.04 eA-3 Q190 1.001 0.924 0.158 ! 1.04 eA-3 C191 0.595 0.114 0.075 ! 1.03 eA-3 C192 0.853 0.742 0.818 ! 1.03 eA-3 C193 0.079 0.339 0.170 ! 1.02 eA-3 Q194 0.285 0.017 0.489 ! 1.02 eA-3 C195 0.373 0.239 0.257 ! 1.02 eA-3 C196 0.141 0.680 0.633 ! 1.02 eA-3 C197 0.342 0.353 0.368 ! 1.01 eA-3 Q198 0.477 0.413 0.102 ! 1.01 eA-3 C199 0.412 0.402 0.299 ! 0.99 eA-3 ) ; _shelx_fab_checksum 3011