# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_cd_002_sq_s _audit_creation_method SHELXL-2013 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C97 H56 Cd2 Cl2 N26 O2' _chemical_formula_weight 1913.38 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _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, -y, -z' _cell_length_a 12.6992(8) _cell_length_b 14.0976(9) _cell_length_c 25.2607(18) _cell_angle_alpha 91.219(6) _cell_angle_beta 94.558(7) _cell_angle_gamma 93.611(7) _cell_volume 4497.5(5) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 14917 _cell_measurement_theta_min 3.02 _cell_measurement_theta_max 27.50 _exptl_crystal_description column _exptl_crystal_colour yellow _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.413 _exptl_crystal_F_000 1932 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.030 _exptl_absorpt_coefficient_mu 0.598 _shelx_estimated_absorpt_T_min 0.890 _shelx_estimated_absorpt_T_max 0.982 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.720 _exptl_absorpt_correction_T_max 0.982 _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID 191R' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 44694 _diffrn_reflns_av_unetI/netI 0.0643 _diffrn_reflns_av_R_equivalents 0.0468 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 3.021 _diffrn_reflns_theta_max 27.484 _diffrn_reflns_theta_full 25.242 _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 20569 _reflns_number_gt 16462 _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 ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _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^)+(0.0707P)^2^+7.7810P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 20569 _refine_ls_number_parameters 1170 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0956 _refine_ls_R_factor_gt 0.0698 _refine_ls_wR_factor_ref 0.1633 _refine_ls_wR_factor_gt 0.1498 _refine_ls_goodness_of_fit_ref 1.154 _refine_ls_restrained_S_all 1.154 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_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 Cd1 Cd -0.01520(2) -0.00166(2) 0.34346(2) 0.02060(9) Uani 1 1 d . . . . . Cd2 Cd 0.46069(2) 0.51811(2) 0.15927(2) 0.02136(9) Uani 1 1 d . . . . . Cl1 Cl 0.0970(3) 0.5919(3) 0.44271(13) 0.1323(11) Uani 1 1 d . . . . . Cl2 Cl 0.1235(5) 0.6056(4) 0.55580(14) 0.223(3) Uani 1 1 d . . . . . O1 O 0.4778(3) 0.8731(2) 0.30570(15) 0.0336(8) Uani 1 1 d . . . . . O2 O 0.9404(3) 0.4772(3) 0.18644(17) 0.0425(9) Uani 1 1 d . . . . . N1 N 0.0975(3) -0.0405(2) 0.28055(15) 0.0207(8) Uani 1 1 d . . . . . N2 N -0.1313(3) -0.0749(3) 0.27473(15) 0.0224(8) Uani 1 1 d . . . . . N3 N -0.1647(3) 0.0828(3) 0.34061(15) 0.0229(8) Uani 1 1 d . . . . . N4 N 0.0443(3) 0.1418(3) 0.31317(15) 0.0221(8) Uani 1 1 d . . . . . N5 N -0.0112(3) -0.1306(3) 0.21188(16) 0.0248(8) Uani 1 1 d . . . . . N6 N -0.2976(3) -0.0400(3) 0.30513(16) 0.0236(8) Uani 1 1 d . . . . . N7 N -0.0966(3) 0.2437(3) 0.33140(16) 0.0237(8) Uani 1 1 d . . . . . N8 N 0.2222(3) 0.1050(3) 0.29151(15) 0.0224(8) Uani 1 1 d . . . . . N9 N 0.2717(3) -0.0381(3) 0.33241(15) 0.0229(8) Uani 1 1 d . . . . . N10 N 0.1298(3) -0.0580(3) 0.39240(15) 0.0231(8) Uani 1 1 d . . . . . N11 N 0.0467(3) -0.1188(3) 0.46957(16) 0.0276(9) Uani 1 1 d . . . . . N12 N -0.0961(3) -0.0513(3) 0.41723(15) 0.0241(8) Uani 1 1 d . . . . . N13 N -0.2800(3) -0.0089(3) 0.39801(16) 0.0244(8) Uani 1 1 d . . . . . N14 N 0.5557(3) 0.3884(3) 0.17427(15) 0.0234(8) Uani 1 1 d . . . . . N15 N 0.3297(3) 0.3971(3) 0.16865(16) 0.0252(8) Uani 1 1 d . . . . . N16 N 0.3417(3) 0.5928(3) 0.20490(15) 0.0224(8) Uani 1 1 d . . . . . N17 N 0.5569(3) 0.5563(3) 0.23828(16) 0.0240(8) Uani 1 1 d . . . . . N18 N 0.4283(3) 0.2558(3) 0.16039(17) 0.0264(8) Uani 1 1 d . . . . . N19 N 0.1818(3) 0.4878(3) 0.17993(16) 0.0244(8) Uani 1 1 d . . . . . N20 N 0.4473(3) 0.6668(3) 0.27950(16) 0.0256(8) Uani 1 1 d . . . . . N21 N 0.7099(3) 0.4613(3) 0.23253(16) 0.0262(8) Uani 1 1 d . . . . . N22 N 0.7283(3) 0.4435(3) 0.14180(16) 0.0249(8) Uani 1 1 d . . . . . N23 N 0.5815(3) 0.5224(3) 0.09597(15) 0.0234(8) Uani 1 1 d . . . . . N24 N 0.4965(3) 0.6139(3) 0.02673(16) 0.0281(9) Uani 1 1 d . . . . . N25 N 0.3706(3) 0.6017(3) 0.09434(16) 0.0255(8) Uani 1 1 d . . . . . N26 N 0.2045(3) 0.6296(3) 0.13401(16) 0.0260(8) Uani 1 1 d . . . . . C1 C 0.2092(3) 0.0016(3) 0.28733(18) 0.0211(9) Uani 1 1 d . . . . . C2 C 0.2551(3) -0.0298(3) 0.23614(18) 0.0219(9) Uani 1 1 d . . . . . C3 C 0.3546(4) -0.0114(3) 0.21836(19) 0.0261(10) Uani 1 1 d . . . . . H3 H 0.4079 0.0270 0.2387 0.031 Uiso 1 1 calc R U . . . C4 C 0.3729(4) -0.0515(4) 0.1698(2) 0.0325(11) Uani 1 1 d . . . . . H4 H 0.4406 -0.0405 0.1567 0.039 Uiso 1 1 calc R U . . . C5 C 0.2953(4) -0.1075(4) 0.1394(2) 0.0338(11) Uani 1 1 d . . . . . H5 H 0.3110 -0.1342 0.1063 0.041 Uiso 1 1 calc R U . . . C6 C 0.1959(4) -0.1245(4) 0.1569(2) 0.0312(11) Uani 1 1 d . . . . . H6 H 0.1424 -0.1624 0.1364 0.037 Uiso 1 1 calc R U . . . C7 C 0.1770(4) -0.0842(3) 0.20553(19) 0.0252(10) Uani 1 1 d . . . . . C8 C 0.0815(4) -0.0852(3) 0.23485(18) 0.0228(9) Uani 1 1 d . . . . . C9 C -0.1030(4) -0.1250(3) 0.23043(19) 0.0250(10) Uani 1 1 d . . . . . C10 C -0.1980(4) -0.1724(3) 0.20217(19) 0.0261(10) Uani 1 1 d . . . . . C11 C -0.2114(4) -0.2268(4) 0.1564(2) 0.0435(14) Uani 1 1 d . . . . . H11 H -0.1525 -0.2452 0.1386 0.052 Uiso 1 1 calc R U . . . C12 C -0.3147(5) -0.2541(4) 0.1369(3) 0.0499(16) Uani 1 1 d . . . . . H12 H -0.3265 -0.2909 0.1048 0.060 Uiso 1 1 calc R U . . . C13 C -0.3998(4) -0.2289(4) 0.1631(2) 0.0420(14) Uani 1 1 d . . . . . H13 H -0.4692 -0.2501 0.1493 0.050 Uiso 1 1 calc R U . . . C14 C -0.3867(4) -0.1729(3) 0.2095(2) 0.0319(11) Uani 1 1 d . . . . . H14 H -0.4457 -0.1538 0.2271 0.038 Uiso 1 1 calc R U . . . C15 C -0.2839(4) -0.1465(3) 0.2289(2) 0.0268(10) Uani 1 1 d . . . . . C16 C -0.2370(4) -0.0843(3) 0.27357(18) 0.0228(9) Uani 1 1 d . . . . . C17 C -0.2680(3) 0.0353(3) 0.34722(18) 0.0218(9) Uani 1 1 d . . . . . C18 C -0.3440(4) 0.1133(3) 0.34107(18) 0.0251(10) Uani 1 1 d . . . . . C19 C -0.4541(4) 0.1113(4) 0.3423(2) 0.0300(11) Uani 1 1 d . . . . . H19 H -0.4946 0.0539 0.3477 0.036 Uiso 1 1 calc R U . . . C20 C -0.5013(4) 0.1956(4) 0.3354(2) 0.0371(12) Uani 1 1 d . . . . . H20 H -0.5762 0.1958 0.3348 0.045 Uiso 1 1 calc R U . . . C21 C -0.4424(4) 0.2807(4) 0.3294(2) 0.0401(13) Uani 1 1 d . . . . . H21 H -0.4772 0.3381 0.3255 0.048 Uiso 1 1 calc R U . . . C22 C -0.3327(4) 0.2824(4) 0.3290(2) 0.0342(12) Uani 1 1 d . . . . . H22 H -0.2917 0.3401 0.3249 0.041 Uiso 1 1 calc R U . . . C23 C -0.2862(4) 0.1981(3) 0.33473(19) 0.0250(10) Uani 1 1 d . . . . . C24 C -0.1742(4) 0.1737(3) 0.33537(17) 0.0217(9) Uani 1 1 d . . . . . C25 C 0.0010(4) 0.2253(3) 0.32149(18) 0.0220(9) Uani 1 1 d . . . . . C26 C 0.0801(4) 0.3045(3) 0.31652(18) 0.0237(9) Uani 1 1 d . . . . . C27 C 0.0770(4) 0.4020(3) 0.3253(2) 0.0339(12) Uani 1 1 d . . . . . H27 H 0.0145 0.4288 0.3352 0.041 Uiso 1 1 calc R U . . . C28 C 0.1678(5) 0.4586(3) 0.3190(2) 0.0383(13) Uani 1 1 d . . . . . H28 H 0.1678 0.5253 0.3253 0.046 Uiso 1 1 calc R U . . . C29 C 0.2591(4) 0.4199(4) 0.3036(2) 0.0360(12) Uani 1 1 d . . . . . H29 H 0.3201 0.4606 0.2991 0.043 Uiso 1 1 calc R U . . . C30 C 0.2622(4) 0.3216(3) 0.2948(2) 0.0285(10) Uani 1 1 d . . . . . H30 H 0.3239 0.2947 0.2838 0.034 Uiso 1 1 calc R U . . . C31 C 0.1722(4) 0.2657(3) 0.30251(18) 0.0234(9) Uani 1 1 d . . . . . C32 C 0.1492(3) 0.1609(3) 0.30085(17) 0.0207(9) Uani 1 1 d . . . . . C33 C 0.2327(4) -0.0630(3) 0.37628(19) 0.0247(10) Uani 1 1 d . . . . . C34 C 0.2985(4) -0.1100(3) 0.41904(19) 0.0257(10) Uani 1 1 d . . . . . C35 C 0.4023(4) -0.1336(4) 0.4244(2) 0.0327(11) Uani 1 1 d . . . . . H35 H 0.4503 -0.1166 0.3987 0.039 Uiso 1 1 calc R U . . . C36 C 0.4336(4) -0.1836(4) 0.4692(2) 0.0388(13) Uani 1 1 d . . . . . H36 H 0.5035 -0.2043 0.4729 0.047 Uiso 1 1 calc R U . . . C37 C 0.3658(5) -0.2044(4) 0.5090(2) 0.0429(14) Uani 1 1 d . . . . . H37 H 0.3907 -0.2365 0.5397 0.052 Uiso 1 1 calc R U . . . C38 C 0.2621(4) -0.1781(4) 0.5034(2) 0.0374(12) Uani 1 1 d . . . . . H38 H 0.2148 -0.1907 0.5301 0.045 Uiso 1 1 calc R U . . . C39 C 0.2306(4) -0.1329(3) 0.4574(2) 0.0275(10) Uani 1 1 d . . . . . C40 C 0.1264(4) -0.1003(3) 0.43901(18) 0.0239(9) Uani 1 1 d . . . . . C41 C -0.0526(4) -0.0955(3) 0.45866(18) 0.0253(10) Uani 1 1 d . . . . . C42 C -0.1311(4) -0.1208(3) 0.49696(19) 0.0266(10) Uani 1 1 d . . . . . C43 C -0.1257(5) -0.1718(4) 0.5435(2) 0.0364(12) Uani 1 1 d . . . . . H43 H -0.0619 -0.1975 0.5571 0.044 Uiso 1 1 calc R U . . . C44 C -0.2181(5) -0.1834(4) 0.5692(2) 0.0424(14) Uani 1 1 d . . . . . H44 H -0.2181 -0.2200 0.6003 0.051 Uiso 1 1 calc R U . . . C45 C -0.3100(4) -0.1432(4) 0.5507(2) 0.0396(13) Uani 1 1 d . . . . . H45 H -0.3709 -0.1503 0.5701 0.047 Uiso 1 1 calc R U . . . C46 C -0.3144(4) -0.0931(4) 0.5046(2) 0.0309(11) Uani 1 1 d . . . . . H46 H -0.3772 -0.0647 0.4919 0.037 Uiso 1 1 calc R U . . . C47 C -0.2242(4) -0.0854(3) 0.47744(19) 0.0261(10) Uani 1 1 d . . . . . C48 C -0.2046(4) -0.0420(3) 0.42589(18) 0.0245(10) Uani 1 1 d . . . . . C49 C 0.6723(3) 0.4022(3) 0.18553(19) 0.0229(9) Uani 1 1 d . . . . . C50 C 0.7065(4) 0.3000(3) 0.19276(18) 0.0241(9) Uani 1 1 d . . . . . C51 C 0.8022(4) 0.2652(3) 0.20828(19) 0.0261(10) Uani 1 1 d . . . . . H51 H 0.8626 0.3069 0.2182 0.031 Uiso 1 1 calc R U . . . C52 C 0.8082(4) 0.1678(4) 0.2090(2) 0.0296(11) Uani 1 1 d . . . . . H52 H 0.8735 0.1422 0.2201 0.035 Uiso 1 1 calc R U . . . C53 C 0.7201(4) 0.1060(4) 0.1937(2) 0.0325(11) Uani 1 1 d . . . . . H53 H 0.7272 0.0394 0.1927 0.039 Uiso 1 1 calc R U . . . C54 C 0.6223(4) 0.1411(3) 0.1799(2) 0.0334(11) Uani 1 1 d . . . . . H54 H 0.5612 0.0999 0.1705 0.040 Uiso 1 1 calc R U . . . C55 C 0.6179(4) 0.2393(3) 0.18068(19) 0.0254(10) Uani 1 1 d . . . . . C56 C 0.5276(4) 0.2992(3) 0.17067(19) 0.0241(9) Uani 1 1 d . . . . . C57 C 0.3415(4) 0.3009(3) 0.16058(18) 0.0243(9) Uani 1 1 d . . . . . C58 C 0.2372(4) 0.2500(3) 0.15376(19) 0.0251(10) Uani 1 1 d . . . . . C59 C 0.2083(4) 0.1546(3) 0.1420(2) 0.0311(11) Uani 1 1 d . . . . . H59 H 0.2599 0.1095 0.1380 0.037 Uiso 1 1 calc R U . . . C60 C 0.1009(4) 0.1283(4) 0.1364(2) 0.0356(12) Uani 1 1 d . . . . . H60 H 0.0781 0.0637 0.1287 0.043 Uiso 1 1 calc R U . . . C61 C 0.0261(4) 0.1946(4) 0.1419(2) 0.0321(11) Uani 1 1 d . . . . . H61 H -0.0469 0.1745 0.1369 0.038 Uiso 1 1 calc R U . . . C62 C 0.0551(4) 0.2896(4) 0.1544(2) 0.0304(11) Uani 1 1 d . . . . . H62 H 0.0037 0.3348 0.1585 0.036 Uiso 1 1 calc R U . . . C63 C 0.1632(4) 0.3155(3) 0.16059(18) 0.0233(9) Uani 1 1 d . . . . . C64 C 0.2257(3) 0.4075(3) 0.17029(18) 0.0232(9) Uani 1 1 d . . . . . C65 C 0.2295(4) 0.5881(3) 0.18540(19) 0.0245(10) Uani 1 1 d . . . . . C66 C 0.1761(4) 0.6404(3) 0.2284(2) 0.0272(10) Uani 1 1 d . . . . . C67 C 0.0718(4) 0.6561(3) 0.2333(2) 0.0305(11) Uani 1 1 d . . . . . H67 H 0.0187 0.6389 0.2055 0.037 Uiso 1 1 calc R U . . . C68 C 0.0466(4) 0.6986(3) 0.2811(2) 0.0330(12) Uani 1 1 d . . . . . H68 H -0.0252 0.7080 0.2864 0.040 Uiso 1 1 calc R U . . . C69 C 0.1247(4) 0.7270(3) 0.3207(2) 0.0347(12) Uani 1 1 d . . . . . H69 H 0.1055 0.7548 0.3528 0.042 Uiso 1 1 calc R U . . . C70 C 0.2324(4) 0.7151(3) 0.3139(2) 0.0302(11) Uani 1 1 d . . . . . H70 H 0.2868 0.7361 0.3403 0.036 Uiso 1 1 calc R U . . . C71 C 0.2544(4) 0.6716(3) 0.26711(19) 0.0247(10) Uani 1 1 d . . . . . C72 C 0.3559(4) 0.6422(3) 0.24942(18) 0.0224(9) Uani 1 1 d . . . . . C73 C 0.5358(4) 0.6243(3) 0.27378(18) 0.0235(9) Uani 1 1 d . . . . . C74 C 0.6298(4) 0.6458(3) 0.3124(2) 0.0306(11) Uani 1 1 d . . . . . C75 C 0.6487(5) 0.7089(4) 0.3555(2) 0.0411(13) Uani 1 1 d . . . . . H75 H 0.5968 0.7506 0.3649 0.049 Uiso 1 1 calc R U . . . C76 C 0.7451(5) 0.7087(5) 0.3842(3) 0.0552(18) Uani 1 1 d . . . . . H76 H 0.7608 0.7523 0.4134 0.066 Uiso 1 1 calc R U . . . C77 C 0.8204(5) 0.6463(5) 0.3717(3) 0.0539(17) Uani 1 1 d . . . . . H77 H 0.8859 0.6476 0.3927 0.065 Uiso 1 1 calc R U . . . C78 C 0.8015(4) 0.5822(4) 0.3291(3) 0.0446(14) Uani 1 1 d . . . . . H78 H 0.8524 0.5390 0.3204 0.054 Uiso 1 1 calc R U . . . C79 C 0.7044(4) 0.5842(4) 0.2997(2) 0.0302(11) Uani 1 1 d . . . . . C80 C 0.6589(4) 0.5268(3) 0.25256(19) 0.0252(10) Uani 1 1 d . . . . . C81 C 0.6859(4) 0.4928(3) 0.1047(2) 0.0256(10) Uani 1 1 d . . . . . C82 C 0.7479(4) 0.5301(3) 0.0611(2) 0.0288(10) Uani 1 1 d . . . . . C83 C 0.8542(4) 0.5264(4) 0.0527(2) 0.0368(12) Uani 1 1 d . . . . . H83 H 0.9019 0.4947 0.0760 0.044 Uiso 1 1 calc R U . . . C84 C 0.8862(5) 0.5722(4) 0.0079(2) 0.0452(14) Uani 1 1 d . . . . . H84 H 0.9585 0.5721 0.0006 0.054 Uiso 1 1 calc R U . . . C85 C 0.8172(5) 0.6177(5) -0.0263(2) 0.0514(16) Uani 1 1 d . . . . . H85 H 0.8429 0.6479 -0.0564 0.062 Uiso 1 1 calc R U . . . C86 C 0.7114(5) 0.6202(4) -0.0176(2) 0.0379(12) Uani 1 1 d . . . . . H86 H 0.6633 0.6513 -0.0410 0.046 Uiso 1 1 calc R U . . . C87 C 0.6789(4) 0.5752(3) 0.02685(19) 0.0295(11) Uani 1 1 d . . . . . C88 C 0.5759(4) 0.5703(3) 0.05075(19) 0.0259(10) Uani 1 1 d . . . . . C89 C 0.4028(4) 0.6255(3) 0.04723(19) 0.0272(10) Uani 1 1 d . . . . . C90 C 0.3224(4) 0.6747(4) 0.0151(2) 0.0306(11) Uani 1 1 d . . . . . C91 C 0.3206(5) 0.7124(4) -0.0348(2) 0.0374(12) Uani 1 1 d . . . . . H91 H 0.3796 0.7099 -0.0555 0.045 Uiso 1 1 calc R U . . . C92 C 0.2287(5) 0.7546(5) -0.0539(2) 0.0485(15) Uani 1 1 d . . . . . H92 H 0.2246 0.7811 -0.0882 0.058 Uiso 1 1 calc R U . . . C93 C 0.1433(5) 0.7579(5) -0.0227(2) 0.0495(16) Uani 1 1 d . . . . . H93 H 0.0816 0.7869 -0.0363 0.059 Uiso 1 1 calc R U . . . C94 C 0.1458(4) 0.7196(4) 0.0281(2) 0.0376(12) Uani 1 1 d . . . . . H94 H 0.0873 0.7218 0.0491 0.045 Uiso 1 1 calc R U . . . C95 C 0.2370(4) 0.6786(3) 0.0460(2) 0.0286(10) Uani 1 1 d . . . . . C96 C 0.2678(4) 0.6337(3) 0.09706(19) 0.0238(9) Uani 1 1 d . . . . . C101 C 0.0481(9) 0.6335(7) 0.4972(4) 0.108(4) Uani 1 1 d . . . . . H10A H -0.0254 0.6065 0.4986 0.129 Uiso 1 1 calc R U . . . H10B H 0.0461 0.7035 0.4953 0.129 Uiso 1 1 calc R U . . . H1 H -0.359(4) -0.059(3) 0.3002(17) 0.008(11) Uiso 1 1 d . . . . . H2 H 0.119(4) 0.487(3) 0.1790(18) 0.013(12) Uiso 1 1 d . . . . . H101 H 0.4612 0.8092 0.3004 0.021 Uiso 1 1 d . U . . . H102 H 0.4375 0.8978 0.3194 0.021 Uiso 1 1 d . U . . . H103 H 0.8776 0.4620 0.1705 0.021 Uiso 1 1 d . U . . . H104 H 0.9242 0.4876 0.2208 0.021 Uiso 1 1 d . U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.02201(16) 0.02028(16) 0.02018(17) 0.00196(12) 0.00313(13) 0.00428(13) Cd2 0.02079(16) 0.02105(16) 0.02287(18) 0.00201(13) 0.00312(13) 0.00411(13) Cl1 0.131(3) 0.173(3) 0.091(2) -0.008(2) 0.0113(19) 0.005(2) Cl2 0.353(7) 0.213(4) 0.077(2) 0.029(2) -0.022(3) -0.157(5) O1 0.0319(18) 0.0280(17) 0.042(2) -0.0011(15) 0.0118(16) 0.0021(15) O2 0.0270(18) 0.046(2) 0.053(3) -0.0065(19) 0.0035(17) -0.0012(17) N1 0.0227(18) 0.0186(17) 0.0214(19) 0.0020(15) 0.0013(15) 0.0051(15) N2 0.0200(18) 0.0229(18) 0.025(2) -0.0003(15) 0.0053(16) 0.0049(15) N3 0.0249(19) 0.0206(18) 0.024(2) 0.0055(15) 0.0054(16) 0.0042(16) N4 0.0216(18) 0.0191(17) 0.026(2) 0.0011(15) 0.0044(16) 0.0025(15) N5 0.0241(19) 0.0233(19) 0.027(2) -0.0022(16) 0.0027(16) 0.0021(16) N6 0.0193(19) 0.0230(19) 0.029(2) -0.0003(16) 0.0031(17) 0.0005(16) N7 0.0227(19) 0.0211(18) 0.028(2) 0.0012(16) 0.0013(16) 0.0066(15) N8 0.0244(19) 0.0212(18) 0.0222(19) -0.0011(15) 0.0030(16) 0.0040(15) N9 0.0222(18) 0.0206(18) 0.026(2) 0.0011(15) 0.0014(16) 0.0012(15) N10 0.0239(19) 0.0236(18) 0.022(2) -0.0004(15) 0.0034(16) 0.0021(16) N11 0.030(2) 0.031(2) 0.022(2) 0.0063(17) 0.0031(17) -0.0003(17) N12 0.0236(19) 0.0267(19) 0.022(2) 0.0048(16) 0.0007(16) 0.0036(16) N13 0.0248(19) 0.0239(19) 0.025(2) 0.0049(16) 0.0048(17) 0.0032(16) N14 0.0202(18) 0.0244(19) 0.026(2) 0.0012(16) 0.0033(16) 0.0014(15) N15 0.0209(18) 0.0228(18) 0.032(2) 0.0002(16) 0.0026(17) 0.0044(16) N16 0.0220(18) 0.0225(18) 0.023(2) 0.0025(15) -0.0013(15) 0.0054(15) N17 0.0225(18) 0.0227(18) 0.027(2) 0.0002(16) 0.0032(16) 0.0029(16) N18 0.0205(18) 0.0229(19) 0.035(2) -0.0004(17) -0.0012(17) 0.0024(16) N19 0.0182(19) 0.0245(19) 0.031(2) -0.0018(16) 0.0010(17) 0.0054(16) N20 0.030(2) 0.0217(18) 0.026(2) -0.0014(16) 0.0029(17) 0.0078(16) N21 0.0252(19) 0.0246(19) 0.029(2) -0.0004(16) 0.0029(17) 0.0036(16) N22 0.0226(19) 0.0244(19) 0.029(2) 0.0001(16) 0.0051(17) 0.0048(16) N23 0.0228(19) 0.0240(19) 0.024(2) 0.0058(16) 0.0039(16) 0.0024(16) N24 0.033(2) 0.031(2) 0.021(2) 0.0032(17) 0.0047(17) 0.0036(18) N25 0.0242(19) 0.029(2) 0.024(2) 0.0026(16) 0.0026(16) 0.0061(17) N26 0.026(2) 0.027(2) 0.025(2) 0.0006(16) -0.0003(17) 0.0028(16) C1 0.019(2) 0.018(2) 0.027(2) 0.0026(18) 0.0023(18) 0.0036(17) C2 0.024(2) 0.018(2) 0.024(2) 0.0026(17) 0.0042(19) 0.0069(18) C3 0.023(2) 0.025(2) 0.031(3) 0.0019(19) 0.002(2) 0.0042(19) C4 0.030(3) 0.033(3) 0.037(3) 0.002(2) 0.011(2) 0.007(2) C5 0.039(3) 0.032(3) 0.031(3) -0.006(2) 0.011(2) 0.005(2) C6 0.032(3) 0.032(3) 0.030(3) -0.005(2) 0.005(2) 0.002(2) C7 0.025(2) 0.025(2) 0.027(2) 0.0023(19) 0.0032(19) 0.0081(19) C8 0.028(2) 0.0150(19) 0.026(2) 0.0008(17) 0.0029(19) 0.0041(18) C9 0.028(2) 0.017(2) 0.030(3) -0.0049(18) 0.003(2) -0.0009(18) C10 0.026(2) 0.023(2) 0.029(3) -0.0001(19) 0.006(2) -0.0015(19) C11 0.036(3) 0.044(3) 0.050(4) -0.020(3) 0.009(3) -0.005(3) C12 0.049(3) 0.051(4) 0.047(4) -0.026(3) 0.004(3) -0.014(3) C13 0.032(3) 0.047(3) 0.045(3) -0.013(3) 0.003(3) -0.012(3) C14 0.030(2) 0.030(2) 0.035(3) 0.003(2) 0.004(2) -0.003(2) C15 0.028(2) 0.021(2) 0.031(3) 0.0007(19) 0.006(2) -0.0041(19) C16 0.025(2) 0.022(2) 0.021(2) 0.0039(18) -0.0002(18) 0.0025(18) C17 0.018(2) 0.026(2) 0.023(2) -0.0005(18) 0.0021(18) 0.0068(18) C18 0.024(2) 0.032(2) 0.020(2) 0.0007(19) 0.0022(18) 0.005(2) C19 0.025(2) 0.036(3) 0.029(3) 0.005(2) 0.006(2) 0.003(2) C20 0.025(2) 0.045(3) 0.044(3) 0.010(3) 0.008(2) 0.015(2) C21 0.031(3) 0.039(3) 0.054(4) 0.013(3) 0.009(3) 0.019(2) C22 0.030(3) 0.029(2) 0.046(3) 0.009(2) 0.008(2) 0.008(2) C23 0.025(2) 0.027(2) 0.024(2) 0.0021(19) 0.0057(19) 0.0043(19) C24 0.025(2) 0.024(2) 0.017(2) 0.0013(17) -0.0012(18) 0.0102(18) C25 0.025(2) 0.021(2) 0.020(2) 0.0021(17) -0.0022(18) 0.0013(18) C26 0.026(2) 0.021(2) 0.025(2) 0.0034(18) -0.0004(19) 0.0026(18) C27 0.039(3) 0.023(2) 0.041(3) 0.007(2) 0.009(2) 0.006(2) C28 0.049(3) 0.018(2) 0.049(3) 0.000(2) 0.007(3) 0.000(2) C29 0.040(3) 0.027(2) 0.041(3) 0.012(2) 0.001(2) -0.007(2) C30 0.027(2) 0.029(2) 0.029(3) 0.008(2) 0.000(2) 0.002(2) C31 0.024(2) 0.023(2) 0.023(2) 0.0052(18) 0.0009(19) 0.0012(18) C32 0.024(2) 0.021(2) 0.017(2) 0.0036(17) -0.0009(17) 0.0020(18) C33 0.026(2) 0.019(2) 0.028(2) -0.0054(18) -0.0047(19) 0.0038(18) C34 0.029(2) 0.024(2) 0.023(2) -0.0026(18) -0.0062(19) 0.0036(19) C35 0.026(2) 0.035(3) 0.037(3) 0.002(2) 0.000(2) 0.002(2) C36 0.026(3) 0.046(3) 0.044(3) 0.007(3) -0.009(2) 0.007(2) C37 0.040(3) 0.049(3) 0.038(3) 0.014(3) -0.009(3) 0.006(3) C38 0.035(3) 0.044(3) 0.033(3) 0.008(2) -0.005(2) -0.001(2) C39 0.028(2) 0.025(2) 0.029(3) 0.0002(19) -0.001(2) 0.000(2) C40 0.028(2) 0.018(2) 0.025(2) 0.0002(18) -0.0047(19) -0.0018(18) C41 0.032(2) 0.028(2) 0.016(2) -0.0001(18) 0.0031(19) -0.001(2) C42 0.030(2) 0.028(2) 0.021(2) -0.0009(19) 0.004(2) -0.005(2) C43 0.041(3) 0.046(3) 0.021(3) 0.006(2) 0.000(2) 0.000(3) C44 0.052(3) 0.053(3) 0.021(3) 0.011(2) 0.002(2) -0.013(3) C45 0.037(3) 0.053(3) 0.028(3) 0.004(2) 0.005(2) -0.010(3) C46 0.034(3) 0.033(3) 0.025(3) -0.002(2) 0.003(2) -0.004(2) C47 0.032(2) 0.023(2) 0.023(2) -0.0019(18) 0.002(2) -0.002(2) C48 0.028(2) 0.023(2) 0.023(2) -0.0022(18) 0.009(2) -0.0031(19) C49 0.021(2) 0.021(2) 0.028(2) 0.0038(18) 0.0025(19) 0.0056(18) C50 0.028(2) 0.023(2) 0.022(2) -0.0007(18) 0.0054(19) 0.0051(19) C51 0.022(2) 0.030(2) 0.027(2) 0.004(2) 0.0040(19) 0.0017(19) C52 0.026(2) 0.035(3) 0.030(3) 0.009(2) 0.006(2) 0.013(2) C53 0.037(3) 0.027(2) 0.035(3) 0.011(2) 0.009(2) 0.011(2) C54 0.029(3) 0.025(2) 0.046(3) 0.004(2) 0.005(2) 0.002(2) C55 0.025(2) 0.026(2) 0.026(2) -0.0004(19) 0.0066(19) 0.0063(19) C56 0.024(2) 0.022(2) 0.028(2) 0.0043(18) 0.0036(19) 0.0090(18) C57 0.026(2) 0.024(2) 0.023(2) -0.0002(18) 0.0025(19) 0.0015(19) C58 0.022(2) 0.028(2) 0.025(2) 0.0043(19) 0.0003(19) 0.0019(19) C59 0.025(2) 0.026(2) 0.042(3) 0.002(2) 0.001(2) 0.004(2) C60 0.031(3) 0.030(3) 0.045(3) 0.001(2) -0.004(2) -0.005(2) C61 0.023(2) 0.040(3) 0.033(3) 0.000(2) 0.004(2) -0.006(2) C62 0.025(2) 0.035(3) 0.031(3) 0.004(2) 0.006(2) 0.000(2) C63 0.024(2) 0.027(2) 0.020(2) 0.0011(18) 0.0028(18) 0.0005(19) C64 0.022(2) 0.025(2) 0.023(2) 0.0005(18) 0.0003(18) 0.0028(18) C65 0.023(2) 0.023(2) 0.028(2) 0.0019(19) 0.0033(19) 0.0061(18) C66 0.032(2) 0.020(2) 0.030(3) 0.0005(19) 0.008(2) 0.0022(19) C67 0.026(2) 0.022(2) 0.044(3) 0.000(2) 0.005(2) 0.0036(19) C68 0.029(2) 0.023(2) 0.049(3) 0.001(2) 0.015(2) 0.005(2) C69 0.041(3) 0.021(2) 0.044(3) -0.004(2) 0.022(3) 0.003(2) C70 0.032(3) 0.020(2) 0.039(3) -0.001(2) 0.008(2) 0.000(2) C71 0.028(2) 0.0156(19) 0.032(3) 0.0037(18) 0.010(2) 0.0036(18) C72 0.027(2) 0.0165(19) 0.025(2) 0.0050(17) 0.0041(19) 0.0055(18) C73 0.031(2) 0.018(2) 0.021(2) 0.0033(17) 0.0012(19) 0.0023(18) C74 0.034(3) 0.026(2) 0.032(3) 0.002(2) 0.002(2) 0.003(2) C75 0.045(3) 0.034(3) 0.044(3) -0.012(2) -0.003(3) 0.008(2) C76 0.053(4) 0.052(4) 0.057(4) -0.027(3) -0.020(3) 0.014(3) C77 0.043(3) 0.059(4) 0.056(4) -0.017(3) -0.021(3) 0.009(3) C78 0.033(3) 0.045(3) 0.055(4) -0.011(3) -0.009(3) 0.009(3) C79 0.028(2) 0.032(3) 0.030(3) -0.001(2) -0.003(2) 0.007(2) C80 0.023(2) 0.023(2) 0.029(3) 0.0027(19) -0.0010(19) 0.0023(18) C81 0.024(2) 0.021(2) 0.032(3) -0.0035(19) 0.008(2) -0.0025(18) C82 0.033(3) 0.027(2) 0.027(3) -0.003(2) 0.008(2) 0.002(2) C83 0.031(3) 0.040(3) 0.041(3) 0.004(2) 0.010(2) 0.006(2) C84 0.037(3) 0.059(4) 0.043(3) 0.007(3) 0.019(3) 0.007(3) C85 0.052(4) 0.070(4) 0.036(3) 0.016(3) 0.026(3) 0.001(3) C86 0.042(3) 0.044(3) 0.029(3) 0.010(2) 0.009(2) 0.004(3) C87 0.034(3) 0.031(2) 0.024(2) -0.003(2) 0.007(2) 0.003(2) C88 0.027(2) 0.026(2) 0.024(2) -0.0004(19) 0.004(2) 0.0003(19) C89 0.036(3) 0.023(2) 0.023(2) -0.0015(18) -0.002(2) 0.004(2) C90 0.031(3) 0.031(2) 0.029(3) -0.004(2) -0.007(2) 0.005(2) C91 0.046(3) 0.043(3) 0.025(3) 0.007(2) -0.001(2) 0.016(3) C92 0.061(4) 0.062(4) 0.025(3) 0.009(3) -0.003(3) 0.024(3) C93 0.057(4) 0.063(4) 0.031(3) 0.006(3) -0.005(3) 0.032(3) C94 0.034(3) 0.046(3) 0.033(3) 0.002(2) -0.004(2) 0.013(2) C95 0.033(3) 0.024(2) 0.028(3) 0.0017(19) -0.004(2) 0.004(2) C96 0.024(2) 0.022(2) 0.024(2) -0.0028(18) -0.0039(19) 0.0030(18) C101 0.128(9) 0.075(6) 0.122(9) -0.015(6) 0.035(8) -0.003(6) _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 Cd1 N4 2.283(4) . ? Cd1 N1 2.302(4) . ? Cd1 N12 2.299(4) . ? Cd1 N3 2.301(4) . ? Cd1 N10 2.327(4) . ? Cd1 N2 2.362(4) . ? Cd2 N16 2.268(4) . ? Cd2 N14 2.275(4) . ? Cd2 N17 2.291(4) . ? Cd2 N23 2.302(4) . ? Cd2 N25 2.311(4) . ? Cd2 N15 2.336(4) . ? Cl1 C101 1.665(10) . ? Cl2 C101 1.764(13) . ? N1 C8 1.298(6) . ? N1 C1 1.497(5) . ? N2 C16 1.339(6) . ? N2 C9 1.394(6) . ? N3 C24 1.303(6) . ? N3 C17 1.459(6) . ? N4 C25 1.351(6) . ? N4 C32 1.403(5) . ? N5 C9 1.296(6) . ? N5 C8 1.383(6) . ? N6 C16 1.325(6) . ? N6 C17 1.496(6) . ? N7 C25 1.324(6) . ? N7 C24 1.360(6) . ? N8 C32 1.286(6) . ? N8 C1 1.458(5) . ? N9 C33 1.296(6) . ? N9 C1 1.477(6) . ? N10 C40 1.334(6) . ? N10 C33 1.405(6) . ? N11 C41 1.332(6) . ? N11 C40 1.337(6) . ? N12 C41 1.329(6) . ? N12 C48 1.427(6) . ? N13 C48 1.262(6) . ? N13 C17 1.453(6) . ? N14 C56 1.285(6) . ? N14 C49 1.485(6) . ? N15 C64 1.341(6) . ? N15 C57 1.386(6) . ? N16 C72 1.304(6) . ? N16 C65 1.468(6) . ? N17 C73 1.353(6) . ? N17 C80 1.407(6) . ? N18 C57 1.307(6) . ? N18 C56 1.371(6) . ? N19 C64 1.320(6) . ? N19 C65 1.501(6) . ? N20 C73 1.323(6) . ? N20 C72 1.358(6) . ? N21 C80 1.279(6) . ? N21 C49 1.466(6) . ? N22 C81 1.282(6) . ? N22 C49 1.471(6) . ? N23 C88 1.338(6) . ? N23 C81 1.416(6) . ? N24 C88 1.327(6) . ? N24 C89 1.352(6) . ? N25 C89 1.332(6) . ? N25 C96 1.414(6) . ? N26 C96 1.280(6) . ? N26 C65 1.456(6) . ? C1 C2 1.528(6) . ? C2 C3 1.385(6) . ? C2 C7 1.388(6) . ? C3 C4 1.383(7) . ? C4 C5 1.393(7) . ? C5 C6 1.379(7) . ? C6 C7 1.387(7) . ? C7 C8 1.470(6) . ? C9 C10 1.467(6) . ? C10 C11 1.366(7) . ? C10 C15 1.392(6) . ? C11 C12 1.392(8) . ? C12 C13 1.373(8) . ? C13 C14 1.391(7) . ? C14 C15 1.383(7) . ? C15 C16 1.478(6) . ? C17 C18 1.509(6) . ? C18 C23 1.383(6) . ? C18 C19 1.400(6) . ? C19 C20 1.372(7) . ? C20 C21 1.391(8) . ? C21 C22 1.393(7) . ? C22 C23 1.365(7) . ? C23 C24 1.482(6) . ? C25 C26 1.469(6) . ? C26 C31 1.389(6) . ? C26 C27 1.391(6) . ? C27 C28 1.382(7) . ? C28 C29 1.391(8) . ? C29 C30 1.403(7) . ? C30 C31 1.376(6) . ? C31 C32 1.487(6) . ? C33 C34 1.503(7) . ? C34 C39 1.377(7) . ? C34 C35 1.377(7) . ? C35 C36 1.390(7) . ? C36 C37 1.398(8) . ? C37 C38 1.388(8) . ? C38 C39 1.381(7) . ? C39 C40 1.472(7) . ? C41 C42 1.477(6) . ? C42 C47 1.371(7) . ? C42 C43 1.391(7) . ? C43 C44 1.387(8) . ? C44 C45 1.381(8) . ? C45 C46 1.374(7) . ? C46 C47 1.382(7) . ? C47 C48 1.482(6) . ? C49 C50 1.541(6) . ? C50 C51 1.371(7) . ? C50 C55 1.380(6) . ? C51 C52 1.381(7) . ? C52 C53 1.397(7) . ? C53 C54 1.387(7) . ? C54 C55 1.389(7) . ? C55 C56 1.476(6) . ? C57 C58 1.462(6) . ? C58 C63 1.377(6) . ? C58 C59 1.391(7) . ? C59 C60 1.387(7) . ? C60 C61 1.386(7) . ? C61 C62 1.390(7) . ? C62 C63 1.393(6) . ? C63 C64 1.483(6) . ? C65 C66 1.525(6) . ? C66 C67 1.372(7) . ? C66 C71 1.382(7) . ? C67 C68 1.404(7) . ? C68 C69 1.385(8) . ? C69 C70 1.412(7) . ? C70 C71 1.376(7) . ? C71 C72 1.479(6) . ? C73 C74 1.490(7) . ? C74 C79 1.377(7) . ? C74 C75 1.389(7) . ? C75 C76 1.372(8) . ? C76 C77 1.389(9) . ? C77 C78 1.387(8) . ? C78 C79 1.390(7) . ? C79 C80 1.482(7) . ? C81 C82 1.491(7) . ? C82 C87 1.376(7) . ? C82 C83 1.387(7) . ? C83 C84 1.389(8) . ? C84 C85 1.379(9) . ? C85 C86 1.382(8) . ? C86 C87 1.379(7) . ? C87 C88 1.482(6) . ? C89 C90 1.472(7) . ? C90 C91 1.377(7) . ? C90 C95 1.389(7) . ? C91 C92 1.399(8) . ? C92 C93 1.393(9) . ? C93 C94 1.402(8) . ? C94 C95 1.375(7) . ? C95 C96 1.485(7) . ? 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 N4 Cd1 N1 75.95(13) . . ? N4 Cd1 N12 135.14(13) . . ? N1 Cd1 N12 145.52(13) . . ? N4 Cd1 N3 77.64(13) . . ? N1 Cd1 N3 133.14(13) . . ? N12 Cd1 N3 76.88(13) . . ? N4 Cd1 N10 105.10(13) . . ? N1 Cd1 N10 75.71(13) . . ? N12 Cd1 N10 80.56(13) . . ? N3 Cd1 N10 149.20(13) . . ? N4 Cd1 N2 106.86(13) . . ? N1 Cd1 N2 77.12(13) . . ? N12 Cd1 N2 101.03(13) . . ? N3 Cd1 N2 74.48(13) . . ? N10 Cd1 N2 130.93(13) . . ? N16 Cd2 N14 134.15(13) . . ? N16 Cd2 N17 78.21(13) . . ? N14 Cd2 N17 76.79(14) . . ? N16 Cd2 N23 149.36(13) . . ? N14 Cd2 N23 75.03(13) . . ? N17 Cd2 N23 105.55(13) . . ? N16 Cd2 N25 76.97(13) . . ? N14 Cd2 N25 144.08(14) . . ? N17 Cd2 N25 135.55(14) . . ? N23 Cd2 N25 79.98(13) . . ? N16 Cd2 N15 77.43(13) . . ? N14 Cd2 N15 77.06(13) . . ? N17 Cd2 N15 111.70(14) . . ? N23 Cd2 N15 126.01(13) . . ? N25 Cd2 N15 98.05(14) . . ? C8 N1 C1 109.4(4) . . ? C8 N1 Cd1 132.2(3) . . ? C1 N1 Cd1 117.8(3) . . ? C16 N2 C9 106.7(4) . . ? C16 N2 Cd1 126.3(3) . . ? C9 N2 Cd1 126.7(3) . . ? C24 N3 C17 109.7(4) . . ? C24 N3 Cd1 129.6(3) . . ? C17 N3 Cd1 120.7(3) . . ? C25 N4 C32 108.4(3) . . ? C25 N4 Cd1 125.3(3) . . ? C32 N4 Cd1 122.6(3) . . ? C9 N5 C8 124.1(4) . . ? C16 N6 C17 129.8(4) . . ? C25 N7 C24 122.4(4) . . ? C32 N8 C1 125.7(4) . . ? C33 N9 C1 123.7(4) . . ? C40 N10 C33 107.7(4) . . ? C40 N10 Cd1 125.1(3) . . ? C33 N10 Cd1 126.8(3) . . ? C41 N11 C40 125.2(4) . . ? C41 N12 C48 107.4(4) . . ? C41 N12 Cd1 127.2(3) . . ? C48 N12 Cd1 125.4(3) . . ? C48 N13 C17 123.6(4) . . ? C56 N14 C49 109.9(4) . . ? C56 N14 Cd2 130.9(3) . . ? C49 N14 Cd2 118.9(3) . . ? C64 N15 C57 106.9(4) . . ? C64 N15 Cd2 126.4(3) . . ? C57 N15 Cd2 125.1(3) . . ? C72 N16 C65 109.9(4) . . ? C72 N16 Cd2 129.6(3) . . ? C65 N16 Cd2 120.5(3) . . ? C73 N17 C80 108.1(4) . . ? C73 N17 Cd2 125.9(3) . . ? C80 N17 Cd2 124.8(3) . . ? C57 N18 C56 123.5(4) . . ? C64 N19 C65 130.5(4) . . ? C73 N20 C72 122.4(4) . . ? C80 N21 C49 125.1(4) . . ? C81 N22 C49 124.9(4) . . ? C88 N23 C81 107.8(4) . . ? C88 N23 Cd2 126.9(3) . . ? C81 N23 Cd2 123.9(3) . . ? C88 N24 C89 124.8(4) . . ? C89 N25 C96 107.4(4) . . ? C89 N25 Cd2 127.2(3) . . ? C96 N25 Cd2 125.4(3) . . ? C96 N26 C65 123.7(4) . . ? N8 C1 N9 108.6(4) . . ? N8 C1 N1 116.1(3) . . ? N9 C1 N1 112.8(3) . . ? N8 C1 C2 107.8(3) . . ? N9 C1 C2 107.9(3) . . ? N1 C1 C2 103.0(3) . . ? C3 C2 C7 120.9(4) . . ? C3 C2 C1 130.7(4) . . ? C7 C2 C1 108.3(4) . . ? C4 C3 C2 117.1(4) . . ? C3 C4 C5 122.0(5) . . ? C6 C5 C4 120.6(5) . . ? C5 C6 C7 117.6(5) . . ? C6 C7 C2 121.7(4) . . ? C6 C7 C8 131.9(4) . . ? C2 C7 C8 106.4(4) . . ? N1 C8 N5 128.5(4) . . ? N1 C8 C7 112.7(4) . . ? N5 C8 C7 118.8(4) . . ? N5 C9 N2 130.0(4) . . ? N5 C9 C10 120.4(4) . . ? N2 C9 C10 109.6(4) . . ? C11 C10 C15 121.5(5) . . ? C11 C10 C9 131.5(4) . . ? C15 C10 C9 106.8(4) . . ? C10 C11 C12 117.4(5) . . ? C13 C12 C11 121.3(5) . . ? C12 C13 C14 121.5(5) . . ? C15 C14 C13 116.8(5) . . ? C14 C15 C10 121.3(5) . . ? C14 C15 C16 133.7(5) . . ? C10 C15 C16 104.8(4) . . ? N6 C16 N2 126.7(4) . . ? N6 C16 C15 121.1(4) . . ? N2 C16 C15 112.1(4) . . ? N13 C17 N3 116.0(4) . . ? N13 C17 N6 106.9(4) . . ? N3 C17 N6 111.7(3) . . ? N13 C17 C18 108.6(3) . . ? N3 C17 C18 104.3(4) . . ? N6 C17 C18 109.2(4) . . ? C23 C18 C19 120.4(4) . . ? C23 C18 C17 108.4(4) . . ? C19 C18 C17 131.3(4) . . ? C20 C19 C18 117.5(5) . . ? C19 C20 C21 121.7(5) . . ? C22 C21 C20 120.6(5) . . ? C23 C22 C21 117.6(5) . . ? C22 C23 C18 122.3(4) . . ? C22 C23 C24 132.0(4) . . ? C18 C23 C24 105.7(4) . . ? N3 C24 N7 128.4(4) . . ? N3 C24 C23 111.8(4) . . ? N7 C24 C23 119.8(4) . . ? N7 C25 N4 130.7(4) . . ? N7 C25 C26 119.4(4) . . ? N4 C25 C26 109.9(4) . . ? C31 C26 C27 120.7(4) . . ? C31 C26 C25 107.4(4) . . ? C27 C26 C25 131.9(4) . . ? C28 C27 C26 117.9(5) . . ? C27 C28 C29 121.3(5) . . ? C28 C29 C30 120.8(5) . . ? C31 C30 C29 117.3(5) . . ? C30 C31 C26 121.9(4) . . ? C30 C31 C32 132.2(4) . . ? C26 C31 C32 105.8(4) . . ? N8 C32 N4 131.2(4) . . ? N8 C32 C31 120.3(4) . . ? N4 C32 C31 108.4(4) . . ? N9 C33 N10 130.4(4) . . ? N9 C33 C34 121.1(4) . . ? N10 C33 C34 108.4(4) . . ? C39 C34 C35 120.9(5) . . ? C39 C34 C33 105.5(4) . . ? C35 C34 C33 133.6(5) . . ? C34 C35 C36 116.9(5) . . ? C35 C36 C37 122.3(5) . . ? C38 C37 C36 119.8(5) . . ? C39 C38 C37 117.1(5) . . ? C34 C39 C38 122.8(5) . . ? C34 C39 C40 107.1(4) . . ? C38 C39 C40 130.0(5) . . ? N10 C40 N11 131.5(4) . . ? N10 C40 C39 111.1(4) . . ? N11 C40 C39 117.3(4) . . ? N12 C41 N11 130.3(4) . . ? N12 C41 C42 111.5(4) . . ? N11 C41 C42 118.3(4) . . ? C47 C42 C43 121.0(5) . . ? C47 C42 C41 106.2(4) . . ? C43 C42 C41 132.8(5) . . ? C44 C43 C42 116.7(5) . . ? C43 C44 C45 121.8(5) . . ? C46 C45 C44 120.9(5) . . ? C45 C46 C47 117.5(5) . . ? C42 C47 C46 121.9(5) . . ? C42 C47 C48 107.1(4) . . ? C46 C47 C48 131.0(5) . . ? N13 C48 N12 132.4(4) . . ? N13 C48 C47 119.9(4) . . ? N12 C48 C47 107.7(4) . . ? N21 C49 N22 105.1(3) . . ? N21 C49 N14 116.2(4) . . ? N22 C49 N14 114.4(4) . . ? N21 C49 C50 109.9(4) . . ? N22 C49 C50 107.8(4) . . ? N14 C49 C50 103.1(3) . . ? C51 C50 C55 120.8(4) . . ? C51 C50 C49 131.9(4) . . ? C55 C50 C49 107.3(4) . . ? C50 C51 C52 118.0(4) . . ? C51 C52 C53 121.3(5) . . ? C54 C53 C52 120.7(5) . . ? C53 C54 C55 116.7(5) . . ? C50 C55 C54 122.3(4) . . ? C50 C55 C56 106.9(4) . . ? C54 C55 C56 130.8(4) . . ? N14 C56 N18 128.9(4) . . ? N14 C56 C55 112.4(4) . . ? N18 C56 C55 118.7(4) . . ? N18 C57 N15 129.1(4) . . ? N18 C57 C58 121.3(4) . . ? N15 C57 C58 109.5(4) . . ? C63 C58 C59 122.0(4) . . ? C63 C58 C57 107.3(4) . . ? C59 C58 C57 130.8(4) . . ? C60 C59 C58 116.9(5) . . ? C61 C60 C59 121.3(5) . . ? C60 C61 C62 121.7(5) . . ? C61 C62 C63 116.8(5) . . ? C58 C63 C62 121.3(4) . . ? C58 C63 C64 104.8(4) . . ? C62 C63 C64 133.7(4) . . ? N19 C64 N15 125.9(4) . . ? N19 C64 C63 122.7(4) . . ? N15 C64 C63 111.4(4) . . ? N26 C65 N16 116.4(4) . . ? N26 C65 N19 105.0(4) . . ? N16 C65 N19 112.4(4) . . ? N26 C65 C66 110.0(4) . . ? N16 C65 C66 104.2(4) . . ? N19 C65 C66 108.7(4) . . ? C67 C66 C71 121.4(4) . . ? C67 C66 C65 131.3(5) . . ? C71 C66 C65 107.3(4) . . ? C66 C67 C68 117.3(5) . . ? C69 C68 C67 121.2(5) . . ? C68 C69 C70 120.9(5) . . ? C71 C70 C69 116.6(5) . . ? C70 C71 C66 122.5(4) . . ? C70 C71 C72 130.3(5) . . ? C66 C71 C72 107.1(4) . . ? N16 C72 N20 129.1(4) . . ? N16 C72 C71 111.4(4) . . ? N20 C72 C71 119.5(4) . . ? N20 C73 N17 130.1(4) . . ? N20 C73 C74 119.9(4) . . ? N17 C73 C74 110.0(4) . . ? C79 C74 C75 120.9(5) . . ? C79 C74 C73 106.4(4) . . ? C75 C74 C73 132.6(5) . . ? C76 C75 C74 117.5(5) . . ? C75 C76 C77 121.7(6) . . ? C78 C77 C76 121.2(6) . . ? C77 C78 C79 116.7(5) . . ? C74 C79 C78 122.0(5) . . ? C74 C79 C80 107.1(4) . . ? C78 C79 C80 130.9(5) . . ? N21 C80 N17 130.5(4) . . ? N21 C80 C79 121.2(4) . . ? N17 C80 C79 108.4(4) . . ? N22 C81 N23 130.8(4) . . ? N22 C81 C82 121.4(4) . . ? N23 C81 C82 107.8(4) . . ? C87 C82 C83 121.9(5) . . ? C87 C82 C81 106.9(4) . . ? C83 C82 C81 131.2(5) . . ? C84 C83 C82 115.6(5) . . ? C85 C84 C83 122.5(5) . . ? C84 C85 C86 121.1(5) . . ? C85 C86 C87 116.7(5) . . ? C82 C87 C86 122.1(5) . . ? C82 C87 C88 106.2(4) . . ? C86 C87 C88 131.5(5) . . ? N24 C88 N23 130.5(4) . . ? N24 C88 C87 118.3(4) . . ? N23 C88 C87 111.1(4) . . ? N25 C89 N24 129.9(5) . . ? N25 C89 C90 112.1(4) . . ? N24 C89 C90 117.9(4) . . ? C91 C90 C95 121.8(5) . . ? C91 C90 C89 132.7(5) . . ? C95 C90 C89 105.5(4) . . ? C90 C91 C92 117.6(5) . . ? C93 C92 C91 120.2(5) . . ? C92 C93 C94 121.9(5) . . ? C95 C94 C93 116.9(5) . . ? C94 C95 C90 121.6(5) . . ? C94 C95 C96 131.5(5) . . ? C90 C95 C96 106.9(4) . . ? N26 C96 N25 131.5(4) . . ? N26 C96 C95 120.4(4) . . ? N25 C96 C95 108.1(4) . . ? Cl1 C101 Cl2 112.5(7) . . ? _refine_diff_density_max 0.944 _refine_diff_density_min -1.187 _refine_diff_density_rms 0.111 _shelxl_version_number 2013-4 _shelx_res_file ; TITL Cd3 CELL 0.71075 12.69916 14.09762 25.26068 91.219 94.558 93.611 ZERR 4 0.00079 0.00089 0.00177 0.006 0.007 0.007 LATT 1 SFAC CD C H N O CL UNIT 4 194 112 52 4 4 SHEL 99999.000000 0.000000 L.S. 30 FMAP 2 PLAN -10 WPDB -2 HTAB TEMP -73.0 ACTA SIZE 0.200 0.030 0.030 ABIN WGHT 0.070700 7.781000 FVAR 0.59881 CD1 1 -0.015203 -0.001657 0.343459 11.00000 0.02201 0.02028 = 0.02018 0.00196 0.00313 0.00428 CD2 1 0.460685 0.518112 0.159274 11.00000 0.02079 0.02105 = 0.02287 0.00201 0.00312 0.00411 CL1 6 0.096979 0.591898 0.442708 11.00000 0.13139 0.17339 = 0.09145 -0.00813 0.01128 0.00454 CL2 6 0.123505 0.605558 0.555796 11.00000 0.35295 0.21350 = 0.07653 0.02919 -0.02156 -0.15719 O1 5 0.477815 0.873096 0.305700 11.00000 0.03191 0.02797 = 0.04239 -0.00110 0.01178 0.00206 O2 5 0.940431 0.477220 0.186439 11.00000 0.02702 0.04635 = 0.05340 -0.00649 0.00349 -0.00121 N1 4 0.097539 -0.040549 0.280555 11.00000 0.02267 0.01863 = 0.02138 0.00196 0.00133 0.00513 N2 4 -0.131312 -0.074863 0.274726 11.00000 0.01996 0.02294 = 0.02529 -0.00031 0.00525 0.00488 N3 4 -0.164697 0.082834 0.340612 11.00000 0.02493 0.02056 = 0.02447 0.00546 0.00543 0.00424 N4 4 0.044347 0.141758 0.313168 11.00000 0.02164 0.01908 = 0.02628 0.00110 0.00445 0.00252 N5 4 -0.011212 -0.130567 0.211877 11.00000 0.02415 0.02331 = 0.02712 -0.00219 0.00269 0.00210 N6 4 -0.297642 -0.039980 0.305131 11.00000 0.01926 0.02299 = 0.02853 -0.00030 0.00312 0.00048 N7 4 -0.096642 0.243684 0.331400 11.00000 0.02273 0.02107 = 0.02798 0.00116 0.00125 0.00664 N8 4 0.222173 0.105013 0.291508 11.00000 0.02439 0.02117 = 0.02221 -0.00115 0.00296 0.00398 N9 4 0.271719 -0.038112 0.332409 11.00000 0.02219 0.02058 = 0.02597 0.00115 0.00143 0.00117 N10 4 0.129802 -0.057953 0.392402 11.00000 0.02389 0.02365 = 0.02206 -0.00043 0.00342 0.00207 N11 4 0.046675 -0.118798 0.469570 11.00000 0.02979 0.03065 = 0.02247 0.00633 0.00314 -0.00028 N12 4 -0.096051 -0.051342 0.417232 11.00000 0.02360 0.02675 = 0.02214 0.00484 0.00067 0.00365 N13 4 -0.279971 -0.008871 0.398009 11.00000 0.02478 0.02392 = 0.02526 0.00489 0.00479 0.00317 N14 4 0.555716 0.388425 0.174269 11.00000 0.02020 0.02443 = 0.02579 0.00124 0.00332 0.00137 N15 4 0.329678 0.397052 0.168653 11.00000 0.02095 0.02277 = 0.03240 0.00019 0.00262 0.00437 N16 4 0.341740 0.592828 0.204898 11.00000 0.02196 0.02254 = 0.02272 0.00251 -0.00133 0.00537 N17 4 0.556886 0.556278 0.238281 11.00000 0.02246 0.02270 = 0.02709 0.00016 0.00318 0.00287 N18 4 0.428273 0.255779 0.160394 11.00000 0.02048 0.02289 = 0.03543 -0.00039 -0.00116 0.00235 N19 4 0.181829 0.487826 0.179932 11.00000 0.01822 0.02448 = 0.03063 -0.00177 0.00103 0.00539 N20 4 0.447343 0.666839 0.279500 11.00000 0.02975 0.02168 = 0.02601 -0.00138 0.00288 0.00781 N21 4 0.709865 0.461299 0.232532 11.00000 0.02520 0.02458 = 0.02901 -0.00036 0.00285 0.00357 N22 4 0.728255 0.443510 0.141799 11.00000 0.02259 0.02445 = 0.02851 0.00011 0.00509 0.00477 N23 4 0.581505 0.522372 0.095968 11.00000 0.02282 0.02401 = 0.02417 0.00576 0.00387 0.00241 N24 4 0.496452 0.613892 0.026731 11.00000 0.03328 0.03071 = 0.02099 0.00322 0.00470 0.00358 N25 4 0.370598 0.601668 0.094338 11.00000 0.02425 0.02936 = 0.02361 0.00259 0.00259 0.00610 N26 4 0.204461 0.629627 0.134010 11.00000 0.02603 0.02667 = 0.02499 0.00064 -0.00029 0.00277 C1 2 0.209155 0.001568 0.287330 11.00000 0.01861 0.01821 = 0.02707 0.00261 0.00229 0.00364 C2 2 0.255054 -0.029795 0.236136 11.00000 0.02415 0.01848 = 0.02431 0.00265 0.00417 0.00691 C3 2 0.354561 -0.011439 0.218363 11.00000 0.02299 0.02467 = 0.03091 0.00194 0.00226 0.00420 AFIX 43 H3 3 0.407877 0.027023 0.238680 11.00000 -1.20000 AFIX 0 C4 2 0.372946 -0.051494 0.169792 11.00000 0.02998 0.03260 = 0.03699 0.00222 0.01111 0.00693 AFIX 43 H4 3 0.440648 -0.040498 0.156733 11.00000 -1.20000 AFIX 0 C5 2 0.295302 -0.107466 0.139412 11.00000 0.03898 0.03239 = 0.03143 -0.00557 0.01101 0.00467 AFIX 43 H5 3 0.310967 -0.134179 0.106323 11.00000 -1.20000 AFIX 0 C6 2 0.195926 -0.124464 0.156911 11.00000 0.03244 0.03163 = 0.02954 -0.00530 0.00518 0.00173 AFIX 43 H6 3 0.142393 -0.162390 0.136419 11.00000 -1.20000 AFIX 0 C7 2 0.176964 -0.084161 0.205534 11.00000 0.02487 0.02522 = 0.02655 0.00225 0.00321 0.00809 C8 2 0.081481 -0.085164 0.234849 11.00000 0.02757 0.01497 = 0.02618 0.00080 0.00289 0.00411 C9 2 -0.102985 -0.125016 0.230430 11.00000 0.02758 0.01671 = 0.03020 -0.00492 0.00290 -0.00091 C10 2 -0.197993 -0.172432 0.202167 11.00000 0.02638 0.02251 = 0.02950 -0.00014 0.00590 -0.00153 C11 2 -0.211390 -0.226778 0.156422 11.00000 0.03595 0.04373 = 0.04984 -0.02044 0.00894 -0.00543 AFIX 43 H11 3 -0.152491 -0.245223 0.138612 11.00000 -1.20000 AFIX 0 C12 2 -0.314671 -0.254074 0.136921 11.00000 0.04871 0.05107 = 0.04674 -0.02552 0.00433 -0.01399 AFIX 43 H12 3 -0.326525 -0.290895 0.104820 11.00000 -1.20000 AFIX 0 C13 2 -0.399793 -0.228866 0.163138 11.00000 0.03224 0.04688 = 0.04452 -0.01311 0.00285 -0.01195 AFIX 43 H13 3 -0.469206 -0.250114 0.149281 11.00000 -1.20000 AFIX 0 C14 2 -0.386740 -0.172928 0.209524 11.00000 0.02981 0.03027 = 0.03522 0.00257 0.00363 -0.00252 AFIX 43 H14 3 -0.445677 -0.153779 0.227067 11.00000 -1.20000 AFIX 0 C15 2 -0.283926 -0.146523 0.228884 11.00000 0.02850 0.02110 = 0.03069 0.00073 0.00567 -0.00410 C16 2 -0.237036 -0.084286 0.273569 11.00000 0.02517 0.02217 = 0.02102 0.00385 -0.00025 0.00250 C17 2 -0.268039 0.035320 0.347220 11.00000 0.01776 0.02561 = 0.02281 -0.00046 0.00213 0.00679 C18 2 -0.343973 0.113260 0.341074 11.00000 0.02396 0.03204 = 0.01985 0.00068 0.00222 0.00503 C19 2 -0.454120 0.111329 0.342299 11.00000 0.02539 0.03620 = 0.02945 0.00515 0.00578 0.00310 AFIX 43 H19 3 -0.494621 0.053864 0.347669 11.00000 -1.20000 AFIX 0 C20 2 -0.501339 0.195597 0.335448 11.00000 0.02528 0.04453 = 0.04438 0.00996 0.00782 0.01467 AFIX 43 H20 3 -0.576220 0.195847 0.334804 11.00000 -1.20000 AFIX 0 C21 2 -0.442378 0.280659 0.329422 11.00000 0.03108 0.03861 = 0.05417 0.01342 0.00854 0.01889 AFIX 43 H21 3 -0.477238 0.338080 0.325541 11.00000 -1.20000 AFIX 0 C22 2 -0.332667 0.282368 0.329028 11.00000 0.02974 0.02900 = 0.04593 0.00924 0.00787 0.00830 AFIX 43 H22 3 -0.291690 0.340093 0.324937 11.00000 -1.20000 AFIX 0 C23 2 -0.286152 0.198098 0.334734 11.00000 0.02480 0.02678 = 0.02427 0.00205 0.00570 0.00434 C24 2 -0.174207 0.173735 0.335371 11.00000 0.02480 0.02413 = 0.01682 0.00132 -0.00124 0.01017 C25 2 0.000971 0.225310 0.321488 11.00000 0.02458 0.02108 = 0.01966 0.00215 -0.00218 0.00129 C26 2 0.080113 0.304490 0.316521 11.00000 0.02552 0.02065 = 0.02493 0.00338 -0.00036 0.00257 C27 2 0.077018 0.401972 0.325261 11.00000 0.03908 0.02330 = 0.04102 0.00731 0.00889 0.00578 AFIX 43 H27 3 0.014482 0.428776 0.335236 11.00000 -1.20000 AFIX 0 C28 2 0.167755 0.458605 0.318982 11.00000 0.04861 0.01816 = 0.04850 0.00043 0.00726 0.00032 AFIX 43 H28 3 0.167766 0.525287 0.325263 11.00000 -1.20000 AFIX 0 C29 2 0.259108 0.419921 0.303642 11.00000 0.03950 0.02700 = 0.04052 0.01161 0.00090 -0.00684 AFIX 43 H29 3 0.320121 0.460564 0.299132 11.00000 -1.20000 AFIX 0 C30 2 0.262190 0.321629 0.294756 11.00000 0.02729 0.02879 = 0.02936 0.00795 0.00037 0.00233 AFIX 43 H30 3 0.323928 0.294708 0.283819 11.00000 -1.20000 AFIX 0 C31 2 0.172198 0.265738 0.302513 11.00000 0.02429 0.02293 = 0.02291 0.00524 0.00092 0.00123 C32 2 0.149208 0.160914 0.300853 11.00000 0.02357 0.02144 = 0.01676 0.00362 -0.00094 0.00195 C33 2 0.232736 -0.063046 0.376281 11.00000 0.02575 0.01948 = 0.02767 -0.00539 -0.00466 0.00377 C34 2 0.298484 -0.110016 0.419043 11.00000 0.02858 0.02401 = 0.02316 -0.00262 -0.00615 0.00362 C35 2 0.402280 -0.133640 0.424391 11.00000 0.02634 0.03460 = 0.03698 0.00230 0.00022 0.00233 AFIX 43 H35 3 0.450269 -0.116613 0.398665 11.00000 -1.20000 AFIX 0 C36 2 0.433568 -0.183580 0.469206 11.00000 0.02608 0.04565 = 0.04352 0.00705 -0.00904 0.00684 AFIX 43 H36 3 0.503471 -0.204274 0.472933 11.00000 -1.20000 AFIX 0 C37 2 0.365814 -0.204426 0.508981 11.00000 0.04013 0.04922 = 0.03833 0.01440 -0.00934 0.00562 AFIX 43 H37 3 0.390707 -0.236511 0.539748 11.00000 -1.20000 AFIX 0 C38 2 0.262111 -0.178141 0.503415 11.00000 0.03473 0.04368 = 0.03253 0.00774 -0.00474 -0.00063 AFIX 43 H38 3 0.214821 -0.190727 0.530099 11.00000 -1.20000 AFIX 0 C39 2 0.230624 -0.132897 0.457410 11.00000 0.02823 0.02482 = 0.02878 0.00017 -0.00123 -0.00004 C40 2 0.126422 -0.100344 0.439015 11.00000 0.02752 0.01773 = 0.02486 0.00019 -0.00471 -0.00177 C41 2 -0.052583 -0.095464 0.458660 11.00000 0.03197 0.02753 = 0.01613 -0.00008 0.00315 -0.00068 C42 2 -0.131117 -0.120813 0.496957 11.00000 0.03006 0.02782 = 0.02146 -0.00091 0.00407 -0.00481 C43 2 -0.125741 -0.171805 0.543522 11.00000 0.04124 0.04584 = 0.02141 0.00626 -0.00020 -0.00008 AFIX 43 H43 3 -0.061943 -0.197452 0.557080 11.00000 -1.20000 AFIX 0 C44 2 -0.218074 -0.183375 0.569188 11.00000 0.05160 0.05328 = 0.02057 0.01058 0.00179 -0.01302 AFIX 43 H44 3 -0.218133 -0.219952 0.600341 11.00000 -1.20000 AFIX 0 C45 2 -0.309952 -0.143204 0.550721 11.00000 0.03725 0.05257 = 0.02770 0.00368 0.00453 -0.00974 AFIX 43 H45 3 -0.370893 -0.150348 0.570147 11.00000 -1.20000 AFIX 0 C46 2 -0.314412 -0.093051 0.504638 11.00000 0.03435 0.03253 = 0.02480 -0.00237 0.00293 -0.00448 AFIX 43 H46 3 -0.377177 -0.064723 0.491946 11.00000 -1.20000 AFIX 0 C47 2 -0.224156 -0.085364 0.477445 11.00000 0.03227 0.02294 = 0.02252 -0.00193 0.00233 -0.00159 C48 2 -0.204612 -0.042047 0.425888 11.00000 0.02789 0.02298 = 0.02303 -0.00218 0.00850 -0.00306 C49 2 0.672318 0.402223 0.185531 11.00000 0.02064 0.02123 = 0.02768 0.00376 0.00252 0.00560 C50 2 0.706471 0.300000 0.192760 11.00000 0.02795 0.02349 = 0.02182 -0.00071 0.00535 0.00514 C51 2 0.802189 0.265210 0.208277 11.00000 0.02165 0.02985 = 0.02734 0.00355 0.00400 0.00169 AFIX 43 H51 3 0.862569 0.306868 0.218240 11.00000 -1.20000 AFIX 0 C52 2 0.808174 0.167771 0.208985 11.00000 0.02622 0.03489 = 0.02989 0.00883 0.00587 0.01257 AFIX 43 H52 3 0.873521 0.142183 0.220092 11.00000 -1.20000 AFIX 0 C53 2 0.720068 0.106042 0.193696 11.00000 0.03715 0.02743 = 0.03523 0.01063 0.00854 0.01058 AFIX 43 H53 3 0.727241 0.039370 0.192713 11.00000 -1.20000 AFIX 0 C54 2 0.622281 0.141077 0.179945 11.00000 0.02923 0.02505 = 0.04648 0.00383 0.00537 0.00215 AFIX 43 H54 3 0.561248 0.099921 0.170484 11.00000 -1.20000 AFIX 0 C55 2 0.617940 0.239276 0.180682 11.00000 0.02531 0.02623 = 0.02585 -0.00041 0.00663 0.00635 C56 2 0.527629 0.299229 0.170674 11.00000 0.02391 0.02217 = 0.02767 0.00434 0.00356 0.00904 C57 2 0.341473 0.300887 0.160584 11.00000 0.02615 0.02373 = 0.02294 -0.00015 0.00251 0.00150 C58 2 0.237210 0.249953 0.153763 11.00000 0.02202 0.02782 = 0.02534 0.00429 0.00025 0.00190 C59 2 0.208342 0.154567 0.142005 11.00000 0.02460 0.02638 = 0.04240 0.00170 0.00107 0.00353 AFIX 43 H59 3 0.259859 0.109481 0.137988 11.00000 -1.20000 AFIX 0 C60 2 0.100866 0.128331 0.136417 11.00000 0.03061 0.02970 = 0.04455 0.00078 -0.00395 -0.00518 AFIX 43 H60 3 0.078065 0.063691 0.128698 11.00000 -1.20000 AFIX 0 C61 2 0.026074 0.194601 0.141876 11.00000 0.02255 0.04017 = 0.03263 -0.00044 0.00368 -0.00574 AFIX 43 H61 3 -0.046947 0.174544 0.136942 11.00000 -1.20000 AFIX 0 C62 2 0.055109 0.289633 0.154379 11.00000 0.02488 0.03530 = 0.03138 0.00368 0.00605 0.00025 AFIX 43 H62 3 0.003716 0.334800 0.158492 11.00000 -1.20000 AFIX 0 C63 2 0.163162 0.315499 0.160591 11.00000 0.02363 0.02666 = 0.01979 0.00109 0.00281 0.00054 C64 2 0.225740 0.407508 0.170292 11.00000 0.02171 0.02513 = 0.02277 0.00045 0.00026 0.00282 C65 2 0.229460 0.588096 0.185403 11.00000 0.02329 0.02330 = 0.02781 0.00193 0.00326 0.00609 C66 2 0.176135 0.640426 0.228376 11.00000 0.03247 0.01971 = 0.03032 0.00046 0.00807 0.00223 C67 2 0.071788 0.656105 0.233313 11.00000 0.02628 0.02186 = 0.04395 -0.00032 0.00465 0.00364 AFIX 43 H67 3 0.018705 0.638920 0.205535 11.00000 -1.20000 AFIX 0 C68 2 0.046635 0.698584 0.281091 11.00000 0.02940 0.02268 = 0.04930 0.00134 0.01527 0.00531 AFIX 43 H68 3 -0.025245 0.708026 0.286357 11.00000 -1.20000 AFIX 0 C69 2 0.124668 0.726959 0.320666 11.00000 0.04134 0.02134 = 0.04422 -0.00379 0.02207 0.00293 AFIX 43 H69 3 0.105465 0.754777 0.352809 11.00000 -1.20000 AFIX 0 C70 2 0.232374 0.715114 0.313899 11.00000 0.03239 0.01960 = 0.03911 -0.00079 0.00787 -0.00041 AFIX 43 H70 3 0.286847 0.736073 0.340279 11.00000 -1.20000 AFIX 0 C71 2 0.254392 0.671638 0.267115 11.00000 0.02814 0.01557 = 0.03196 0.00368 0.00968 0.00360 C72 2 0.355937 0.642158 0.249419 11.00000 0.02693 0.01653 = 0.02466 0.00496 0.00413 0.00554 C73 2 0.535824 0.624320 0.273778 11.00000 0.03071 0.01842 = 0.02144 0.00331 0.00118 0.00232 C74 2 0.629760 0.645791 0.312355 11.00000 0.03377 0.02566 = 0.03246 0.00198 0.00191 0.00295 C75 2 0.648685 0.708878 0.355549 11.00000 0.04459 0.03409 = 0.04358 -0.01187 -0.00308 0.00783 AFIX 43 H75 3 0.596835 0.750589 0.364885 11.00000 -1.20000 AFIX 0 C76 2 0.745094 0.708697 0.384232 11.00000 0.05340 0.05167 = 0.05699 -0.02712 -0.01953 0.01441 AFIX 43 H76 3 0.760754 0.752343 0.413385 11.00000 -1.20000 AFIX 0 C77 2 0.820353 0.646294 0.371706 11.00000 0.04278 0.05863 = 0.05635 -0.01717 -0.02070 0.00869 AFIX 43 H77 3 0.885923 0.647560 0.392701 11.00000 -1.20000 AFIX 0 C78 2 0.801468 0.582164 0.329087 11.00000 0.03276 0.04451 = 0.05476 -0.01096 -0.00915 0.00872 AFIX 43 H78 3 0.852353 0.538971 0.320433 11.00000 -1.20000 AFIX 0 C79 2 0.704441 0.584222 0.299677 11.00000 0.02848 0.03195 = 0.02991 -0.00137 -0.00296 0.00721 C80 2 0.658908 0.526825 0.252559 11.00000 0.02288 0.02326 = 0.02910 0.00268 -0.00100 0.00227 C81 2 0.685873 0.492799 0.104738 11.00000 0.02396 0.02111 = 0.03186 -0.00351 0.00807 -0.00249 C82 2 0.747910 0.530150 0.061122 11.00000 0.03323 0.02662 = 0.02725 -0.00294 0.00778 0.00250 C83 2 0.854171 0.526430 0.052695 11.00000 0.03150 0.03981 = 0.04081 0.00434 0.01013 0.00624 AFIX 43 H83 3 0.901909 0.494704 0.075990 11.00000 -1.20000 AFIX 0 C84 2 0.886227 0.572160 0.007937 11.00000 0.03726 0.05875 = 0.04290 0.00706 0.01916 0.00660 AFIX 43 H84 3 0.958467 0.572064 0.000648 11.00000 -1.20000 AFIX 0 C85 2 0.817238 0.617681 -0.026314 11.00000 0.05211 0.07014 = 0.03571 0.01553 0.02566 0.00091 AFIX 43 H85 3 0.842918 0.647855 -0.056448 11.00000 -1.20000 AFIX 0 C86 2 0.711372 0.620159 -0.017552 11.00000 0.04214 0.04442 = 0.02879 0.00999 0.00917 0.00371 AFIX 43 H86 3 0.663345 0.651307 -0.040982 11.00000 -1.20000 AFIX 0 C87 2 0.678896 0.575219 0.026849 11.00000 0.03404 0.03076 = 0.02438 -0.00310 0.00726 0.00254 C88 2 0.575918 0.570251 0.050746 11.00000 0.02741 0.02580 = 0.02450 -0.00038 0.00440 0.00033 C89 2 0.402848 0.625542 0.047229 11.00000 0.03566 0.02269 = 0.02270 -0.00148 -0.00195 0.00381 C90 2 0.322390 0.674692 0.015061 11.00000 0.03104 0.03070 = 0.02873 -0.00427 -0.00694 0.00542 C91 2 0.320599 0.712431 -0.034830 11.00000 0.04559 0.04300 = 0.02497 0.00717 -0.00110 0.01636 AFIX 43 H91 3 0.379649 0.709892 -0.055549 11.00000 -1.20000 AFIX 0 C92 2 0.228732 0.754638 -0.053910 11.00000 0.06083 0.06170 = 0.02488 0.00879 -0.00294 0.02438 AFIX 43 H92 3 0.224619 0.781150 -0.088217 11.00000 -1.20000 AFIX 0 C93 2 0.143308 0.757884 -0.022739 11.00000 0.05734 0.06306 = 0.03061 0.00552 -0.00471 0.03242 AFIX 43 H93 3 0.081573 0.786870 -0.036294 11.00000 -1.20000 AFIX 0 C94 2 0.145833 0.719597 0.028065 11.00000 0.03382 0.04641 = 0.03303 0.00166 -0.00397 0.01346 AFIX 43 H94 3 0.087272 0.721838 0.049135 11.00000 -1.20000 AFIX 0 C95 2 0.237007 0.678635 0.046002 11.00000 0.03310 0.02433 = 0.02768 0.00171 -0.00401 0.00435 C96 2 0.267806 0.633697 0.097063 11.00000 0.02420 0.02183 = 0.02435 -0.00278 -0.00388 0.00302 C101 2 0.048138 0.633547 0.497197 11.00000 0.12788 0.07494 = 0.12196 -0.01534 0.03475 -0.00304 AFIX 23 H10A 3 -0.025417 0.606517 0.498617 11.00000 -1.20000 H10B 3 0.046076 0.703478 0.495257 11.00000 -1.20000 AFIX 0 H1 3 -0.359490 -0.058595 0.300186 11.00000 0.00829 H2 3 0.119033 0.486766 0.178959 11.00000 0.01287 AFIX 1 H101 3 10.461205 10.809200 10.300400 11.00000 10.02060 AFIX 1 H102 3 10.437488 10.897800 10.319400 11.00000 10.02060 AFIX 1 H103 3 10.877600 10.462000 10.170500 11.00000 10.02060 AFIX 1 H104 3 10.924200 10.487591 10.220800 11.00000 10.02060 AFIX 0 HKLF 4 REM Cd3 REM R1 = 0.0698 for 16462 Fo > 4sig(Fo) and 0.0956 for all 20569 data REM 1170 parameters refined using 0 restraints END WGHT 0.0653 8.7299 REM Instructions for potential hydrogen bonds EQIV $1 x, y+1, z HTAB C101 N11_$1 EQIV $2 x-1, y-1, z HTAB N6 O1_$2 EQIV $3 x-1, y, z HTAB N19 O2_$3 HTAB O1 N20 HTAB O1 N9_$1 HTAB O2 N22 REM Highest difference peak 0.944, deepest hole -1.187, 1-sigma level 0.111 Q1 1 -0.0764 -0.0011 0.3265 11.00000 0.05 0.94 Q2 1 0.4046 0.5194 0.1378 11.00000 0.05 0.76 Q3 1 0.0130 0.0002 0.3799 11.00000 0.05 0.63 Q4 1 0.9298 0.9186 0.0622 11.00000 0.05 0.58 Q5 1 0.4704 0.5131 0.1203 11.00000 0.05 0.55 Q6 1 0.4976 0.5414 0.1922 11.00000 0.05 0.53 Q7 1 0.5578 0.9350 0.0595 11.00000 0.05 0.53 Q8 1 0.4857 0.5607 0.4112 11.00000 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142.48 42.20 0 -8 -13 98.55 35.23 0 8 14 598.39 50.56 0 -8 -14 575.77 45.05 0 8 15 205.38 48.32 0 -8 -15 200.28 40.61 0 8 16 855.61 60.46 0 -8 -16 727.83 50.20 0 8 17 717.78 60.19 0 -8 -17 746.75 52.16 0 8 18 978.73 70.51 0 -8 -18 1016.09 40.76 0 8 19 230.89 55.94 0 -8 -19 108.18 45.81 0 8 20 95.64 36.06 0 -8 -20 57.16 45.01 0 8 21 324.22 42.21 0 -8 -21 322.19 51.75 0 8 22 254.96 69.30 0 -8 -22 256.28 51.07 0 8 23 524.46 72.90 0 -8 -23 452.30 58.11 0 8 24 248.62 71.93 0 -8 -24 207.33 54.24 0 8 25 192.71 77.75 0 -8 -25 183.42 59.44 0 8 26 73.93 47.67 0 -8 -26 90.62 55.05 0 8 27 216.51 87.45 0 -8 -27 211.92 39.82 0 8 28 360.54 92.23 0 -8 -28 225.35 64.59 0 8 29 238.96 91.49 0 -8 -29 108.14 65.95 0 9 -28 32.06 52.11 0 -9 28 49.36 51.84 0 9 -27 188.72 52.25 0 -9 27 262.77 53.40 0 9 -26 169.70 50.71 0 -9 26 169.26 49.24 0 9 -25 428.42 52.23 0 -9 25 379.04 51.78 0 9 -24 34.61 45.79 0 -9 24 83.03 43.67 0 9 -23 1258.29 66.63 0 -9 23 1200.77 61.73 0 9 -22 55.73 44.65 0 -9 22 99.47 40.76 0 9 -21 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5220.46 98.33 0 9 -1 5148.29 96.46 0 -9 1 5099.02 89.44 0 9 0 29.31 21.69 0 9 0 53.56 15.00 0 -9 0 33.01 25.52 0 9 1 229.55 25.20 0 9 1 199.02 24.11 0 -9 -1 204.09 26.59 0 9 2 194.95 17.54 0 9 2 220.24 24.29 0 -9 -2 213.11 27.76 0 9 3 2971.10 61.59 0 9 3 2768.87 63.77 0 -9 -3 2828.14 64.46 0 9 4 66.58 26.99 0 9 4 89.12 24.62 0 -9 -4 100.46 16.75 0 9 5 3503.31 66.87 0 -9 -5 3356.85 75.34 0 9 6 387.33 33.40 0 -9 -6 448.35 32.58 0 9 7 619.65 38.36 0 -9 -7 585.30 36.51 0 9 8 1362.67 51.73 0 -9 -8 1291.87 47.65 0 9 9 1836.49 59.03 0 -9 -9 1767.27 55.68 0 9 10 649.60 30.90 0 -9 -10 647.78 29.29 0 9 11 2858.94 65.36 0 -9 -11 2866.78 76.13 0 9 12 321.48 29.59 0 -9 -12 345.92 40.22 0 9 13 9.21 26.73 0 -9 -13 67.84 37.25 0 9 14 1859.34 57.63 0 -9 -14 1961.03 67.35 0 9 15 1979.59 60.50 0 -9 -15 1943.83 70.90 0 9 16 893.39 43.06 0 -9 -16 829.79 55.50 0 9 17 106.58 51.94 0 -9 -17 67.54 43.87 0 9 18 189.16 59.12 0 -9 -18 191.38 46.08 0 9 19 733.37 71.14 0 -9 -19 665.94 57.85 0 9 20 773.53 72.66 0 -9 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61.74 0 10 26 101.88 87.26 0 -10 -26 118.15 64.38 0 11 -26 112.95 69.03 0 -11 26 70.49 49.18 0 11 -25 139.95 53.20 0 -11 25 214.66 48.64 0 11 -24 71.12 50.78 0 -11 24 114.25 43.90 0 11 -23 636.71 76.05 0 -11 23 566.25 51.36 0 11 -22 198.86 51.95 0 -11 22 158.21 41.92 0 11 -21 100.58 64.57 0 -11 21 75.40 38.71 0 11 -20 83.15 47.28 0 -11 20 13.29 36.51 0 11 -19 301.37 49.58 0 -11 19 270.47 51.26 0 11 -18 348.80 50.81 0 -11 18 371.19 39.26 0 11 -17 387.84 35.06 0 11 -17 411.01 50.34 0 -11 17 369.49 38.56 0 11 -16 223.59 31.09 0 11 -16 176.32 44.76 0 -11 16 218.16 34.51 0 11 -15 124.93 59.36 0 11 -15 106.65 39.47 0 -11 15 152.01 31.08 0 11 -14 22.62 27.81 0 11 -14 21.72 41.75 0 -11 14 97.62 28.03 0 11 -13 612.62 35.30 0 11 -13 681.03 50.84 0 -11 13 601.04 36.74 0 11 -12 733.53 36.86 0 11 -12 726.96 53.08 0 -11 12 725.49 46.96 0 11 -11 201.57 28.21 0 11 -11 293.52 44.24 0 -11 11 180.00 28.84 0 11 -10 195.29 43.07 0 11 -10 179.94 28.40 0 -11 10 252.75 27.82 0 11 -9 1022.27 55.33 0 11 -9 896.07 47.82 0 -11 9 940.24 36.77 0 11 -8 86.05 41.58 0 11 -8 117.58 26.03 0 11 -8 70.13 27.27 0 -11 8 66.25 24.15 0 11 -7 2960.01 68.42 0 11 -7 3126.52 89.41 0 11 -7 2962.90 77.26 0 -11 7 2526.80 60.69 0 11 -6 671.20 32.92 0 11 -6 660.70 34.85 0 11 -5 0.13 26.40 0 11 -5 18.82 25.06 0 11 -4 55.99 26.54 0 11 -4 32.90 25.67 0 11 -3 541.03 40.40 0 11 -3 467.48 32.70 0 11 -2 563.70 33.42 0 11 -2 582.05 34.28 0 11 -1 1388.66 45.34 0 11 -1 1419.27 47.72 0 11 0 141.72 28.33 0 11 0 158.56 30.45 0 -11 0 121.68 32.41 0 11 1 184.58 29.50 0 11 1 170.94 20.14 0 -11 -1 128.51 32.80 0 11 2 279.25 32.88 0 11 2 293.76 34.17 0 -11 -2 368.50 35.31 0 11 3 3088.21 77.41 0 11 3 3225.62 75.64 0 -11 -3 3050.15 78.02 0 11 4 42.83 30.22 0 11 4 10.66 33.17 0 -11 -4 -20.31 34.53 0 11 5 1137.29 51.04 0 11 5 1181.99 44.85 0 -11 -5 1157.54 49.67 0 11 6 336.56 35.67 0 11 6 400.64 40.67 0 -11 -6 280.12 40.04 0 11 7 1138.20 53.42 0 -11 -7 1129.83 51.82 0 11 8 1536.84 63.21 0 -11 -8 1439.68 59.11 0 11 9 2212.76 73.75 0 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979.48 65.60 0 12 -20 839.41 46.29 0 -12 20 858.49 65.57 0 12 -19 225.38 51.44 0 12 -19 151.93 34.42 0 -12 19 171.13 39.04 0 12 -18 75.94 48.12 0 12 -18 55.31 31.64 0 -12 18 62.92 35.62 0 12 -17 180.74 43.75 0 12 -17 155.03 50.15 0 -12 17 137.30 34.61 0 12 -16 564.09 38.58 0 12 -16 533.63 57.23 0 -12 16 573.51 39.86 0 12 -15 1615.54 54.65 0 12 -15 1531.51 72.45 0 -12 15 1601.15 56.22 0 12 -14 383.75 35.27 0 12 -14 402.30 51.37 0 -12 14 403.49 35.64 0 12 -13 538.97 53.80 0 12 -13 571.95 35.95 0 -12 13 510.22 36.79 0 12 -12 43.27 29.09 0 12 -12 58.81 46.09 0 -12 12 72.91 28.09 0 12 -11 134.28 44.03 0 12 -11 89.07 37.51 0 -12 11 65.09 27.72 0 12 -10 639.11 55.40 0 12 -10 682.34 45.50 0 -12 10 658.03 34.54 0 12 -9 389.26 49.91 0 12 -9 362.78 33.40 0 -12 9 412.35 31.51 0 12 -8 339.03 51.35 0 12 -8 425.88 42.11 0 12 -8 426.24 33.58 0 -12 8 398.27 21.06 0 12 -7 523.27 43.09 0 12 -7 498.37 52.42 0 12 -7 455.31 33.64 0 12 -6 296.29 31.95 0 12 -6 261.96 30.55 0 12 -5 337.04 33.32 0 12 -5 425.81 31.36 0 12 -4 292.72 32.20 0 12 -4 332.57 33.50 0 12 -3 314.08 34.55 0 12 -3 369.75 31.97 0 12 -2 -0.41 29.95 0 12 -2 42.30 28.40 0 12 -1 80.21 30.45 0 12 -1 23.06 29.03 0 12 0 417.83 35.54 0 12 0 462.93 38.28 0 12 1 73.24 33.38 0 12 1 138.46 30.66 0 -12 -1 167.59 35.04 0 12 2 960.88 44.84 0 12 2 1010.86 47.69 0 -12 -2 1023.68 49.19 0 12 3 38.99 34.62 0 12 3 30.03 31.40 0 -12 -3 75.21 22.37 0 12 4 33.20 31.59 0 12 4 22.55 36.15 0 -12 -4 30.17 36.40 0 12 5 429.98 38.72 0 12 5 481.06 42.79 0 -12 -5 389.01 43.08 0 12 6 866.25 44.11 0 12 6 783.08 50.42 0 -12 -6 792.31 49.25 0 12 7 197.21 37.33 0 12 7 191.26 42.63 0 -12 -7 132.26 27.22 0 12 8 715.93 51.92 0 12 8 680.26 45.23 0 -12 -8 671.28 49.12 0 12 9 21.27 23.10 0 12 9 79.46 41.77 0 -12 -9 42.25 40.74 0 12 10 109.98 46.98 0 -12 -10 93.38 42.71 0 12 11 1141.11 67.16 0 -12 -11 1153.73 43.86 0 12 12 317.42 55.37 0 -12 -12 217.73 48.55 0 12 13 274.29 54.71 0 -12 -13 226.41 31.93 0 12 14 67.82 53.96 0 -12 -14 40.65 46.93 0 12 15 99.80 60.30 0 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5 207.08 41.14 0 13 5 86.02 36.29 0 -13 -5 103.26 26.08 0 13 6 4.86 41.78 0 13 6 -0.03 36.76 0 -13 -6 69.95 41.64 0 13 7 15.86 43.21 0 13 7 47.83 35.22 0 -13 -7 48.59 41.46 0 13 8 219.52 31.70 0 13 8 268.10 39.75 0 -13 -8 230.75 46.72 0 13 9 351.92 44.32 0 13 9 267.26 34.08 0 -13 -9 419.11 49.24 0 13 10 447.38 32.05 0 13 10 441.29 56.35 0 -13 -10 413.67 51.23 0 13 11 69.37 50.68 0 13 11 14.06 25.92 0 -13 -11 -45.92 46.23 0 13 12 41.40 53.70 0 -13 -12 6.80 29.71 0 13 13 208.13 59.30 0 -13 -13 205.61 51.08 0 13 14 43.20 58.43 0 -13 -14 2.08 32.39 0 13 15 604.78 47.14 0 -13 -15 601.09 61.62 0 13 16 108.93 40.19 0 -13 -16 22.32 55.14 0 13 17 137.96 70.14 0 -13 -17 14.07 56.36 0 13 18 11.06 70.92 0 -13 -18 164.49 57.98 0 13 19 336.35 78.23 0 -13 -19 327.27 66.39 0 13 20 267.98 52.09 0 -13 -20 261.77 41.04 0 13 21 150.96 84.44 0 -13 -21 187.37 42.29 0 13 22 17.54 87.69 0 -13 -22 -78.30 66.53 0 14 -21 153.01 37.67 0 14 -21 116.69 59.53 0 -14 21 149.88 41.85 0 14 -20 584.78 89.16 0 14 -20 668.46 45.60 0 -14 20 561.01 50.44 0 14 -19 84.23 56.94 0 14 -19 200.78 36.32 0 -14 19 159.26 38.65 0 14 -18 176.07 57.02 0 14 -18 98.53 36.15 0 -14 18 215.94 49.75 0 14 -17 19.06 52.83 0 14 -17 -3.54 32.42 0 -14 17 -21.81 34.03 0 14 -16 208.27 57.38 0 14 -16 212.88 35.58 0 14 -15 288.00 73.50 0 14 -15 237.70 47.29 0 -14 15 160.02 36.26 0 14 -14 590.17 64.33 0 14 -14 560.17 41.06 0 -14 14 609.26 39.57 0 14 -13 96.53 52.90 0 14 -13 48.21 31.66 0 -14 13 49.35 30.57 0 14 -12 64.94 33.15 0 14 -12 69.84 52.98 0 -14 12 106.57 30.98 0 14 -11 371.03 36.50 0 14 -11 321.83 58.38 0 14 -10 191.92 58.45 0 14 -10 276.75 36.55 0 14 -9 283.03 58.87 0 14 -9 292.66 36.34 0 14 -8 1203.06 50.74 0 14 -8 1220.80 75.25 0 14 -8 1241.80 51.68 0 14 -7 13.18 54.83 0 14 -7 43.70 31.81 0 14 -7 9.43 32.79 0 14 -6 56.73 34.16 0 14 -6 34.71 33.14 0 14 -6 47.74 31.37 0 14 -5 430.79 38.76 0 14 -5 473.37 27.40 0 14 -4 905.53 48.62 0 14 -4 967.98 46.34 0 14 -3 1081.34 49.95 0 14 -3 1071.99 52.08 0 14 -2 52.41 33.79 0 14 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3022.05 86.19 -8 -5 8 2827.80 85.81 8 5 -7 170.30 42.70 -8 -5 7 104.38 25.78 8 5 -6 78.82 40.29 -8 -5 6 102.71 6.72 -8 -5 6 154.78 39.82 8 5 -5 37.65 38.98 8 5 -5 34.79 19.12 -8 -5 5 38.89 10.19 -8 -5 5 6.84 38.18 8 5 -4 572.68 26.61 8 5 -4 586.73 46.05 -8 -5 4 547.13 19.14 -8 -5 4 630.79 29.85 8 5 -3 212.14 41.02 8 5 -3 165.78 27.39 -8 -5 3 176.53 40.36 -8 -5 3 178.64 18.26 8 5 -2 2171.27 69.03 8 5 -2 2126.94 51.73 -8 -5 2 2243.55 64.98 -8 -5 2 2190.36 43.18 8 5 -1 462.05 37.61 8 5 -1 429.67 42.60 -8 -5 1 496.30 39.10 -8 -5 1 416.09 21.96 8 5 0 980.01 40.82 8 5 0 1092.07 50.94 -8 -5 0 1144.35 50.10 -8 -5 0 1016.24 31.45 8 5 1 17.13 29.80 8 5 1 120.02 37.81 -8 -5 -1 4.64 28.01 8 5 2 2715.28 75.80 8 5 2 2799.09 63.71 -8 -5 -2 2771.96 63.94 8 5 3 112.08 36.52 8 5 3 174.78 38.24 -8 -5 -3 116.01 25.89 8 5 4 118.30 35.83 8 5 4 81.66 37.25 -8 -5 -4 80.25 26.46 8 5 5 -39.95 35.98 8 5 5 31.56 36.90 -8 -5 -5 8.26 27.53 8 5 6 1169.20 60.00 8 5 6 1229.62 38.86 -8 -5 -6 1172.36 48.26 8 5 7 560.83 55.42 8 5 7 633.47 49.28 -8 -5 -7 644.26 41.22 8 5 8 753.36 41.59 8 5 8 847.07 52.06 -8 -5 -8 691.09 46.23 8 5 9 1140.58 56.30 8 5 9 996.73 68.53 -8 -5 -9 1084.74 52.37 8 5 10 206.85 27.69 8 5 10 153.20 55.25 -8 -5 -10 170.99 40.01 8 5 11 66.05 55.76 8 5 11 24.68 24.80 -8 -5 -11 56.39 39.83 8 5 12 1916.21 71.80 8 5 12 2119.59 95.78 -8 -5 -12 1961.97 57.71 8 5 13 236.50 47.47 8 5 13 233.12 66.27 -8 -5 -13 242.74 48.31 8 5 14 1027.24 56.28 8 5 14 1057.17 59.61 -8 -5 -14 1090.26 63.95 8 5 15 230.71 47.05 8 5 15 215.91 43.81 -8 -5 -15 194.46 51.49 8 5 16 206.48 32.36 8 5 16 257.96 75.19 -8 -5 -16 267.02 36.18 8 5 17 -15.35 29.66 8 5 17 54.80 72.31 -8 -5 -17 142.12 53.32 8 5 18 461.42 89.29 -8 -5 -18 503.86 61.81 8 5 19 240.88 81.84 -8 -5 -19 232.32 58.13 8 5 20 124.57 54.37 -8 -5 -20 49.88 59.88 8 5 21 140.15 86.42 -8 -5 -21 103.74 62.77 8 5 22 249.46 98.41 -8 -5 -22 212.57 69.49 8 5 23 14.24 61.41 -8 -5 -23 65.08 70.51 8 5 24 399.58 109.92 -8 -5 -24 300.13 75.83 8 5 25 322.62 110.57 -8 -5 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1793.70 39.98 -8 -6 1 1937.43 65.90 8 6 0 612.13 36.37 8 6 0 580.89 47.71 -8 -6 0 498.27 24.72 8 6 1 280.91 34.89 8 6 1 402.30 44.83 -8 -6 -1 239.00 24.03 8 6 2 12.84 45.31 8 6 2 83.77 25.78 -8 -6 -2 107.23 23.31 8 6 3 1224.14 59.68 8 6 3 1144.67 52.06 -8 -6 -3 1232.37 40.94 8 6 4 437.25 47.41 8 6 4 374.76 44.65 -8 -6 -4 434.08 32.81 8 6 5 1842.23 67.56 8 6 5 1767.57 69.94 -8 -6 -5 1746.04 54.96 8 6 6 1258.02 62.17 8 6 6 1297.81 62.91 -8 -6 -6 1225.55 48.79 8 6 7 392.00 52.94 8 6 7 502.55 50.49 -8 -6 -7 387.28 38.10 8 6 8 135.79 49.51 8 6 8 56.40 44.78 -8 -6 -8 114.35 36.97 8 6 9 1114.10 58.76 8 6 9 1111.12 68.70 -8 -6 -9 1112.61 52.90 8 6 10 764.78 57.98 8 6 10 742.25 68.11 -8 -6 -10 716.16 50.53 8 6 11 1877.08 77.35 8 6 11 1993.68 95.41 -8 -6 -11 2129.51 74.94 8 6 12 735.62 70.72 8 6 12 696.73 54.25 -8 -6 -12 601.69 53.41 8 6 13 273.97 48.82 8 6 13 269.00 66.76 -8 -6 -13 209.04 48.62 8 6 14 -23.10 44.95 8 6 14 119.47 63.97 -8 -6 -14 -40.05 46.64 8 6 15 1189.22 91.14 8 6 15 1164.58 47.22 -8 -6 -15 1162.39 68.92 8 6 16 674.07 59.72 8 6 16 557.24 55.00 -8 -6 -16 629.07 42.39 8 6 17 512.39 40.44 8 6 17 412.86 86.37 -8 -6 -17 691.77 64.95 8 6 18 373.47 87.15 -8 -6 -18 512.23 64.75 8 6 19 -30.91 82.59 -8 -6 -19 -54.00 57.56 8 6 20 291.52 60.35 -8 -6 -20 261.01 41.51 8 6 21 268.99 91.20 -8 -6 -21 77.20 62.96 8 6 22 156.04 95.58 -8 -6 -22 126.94 65.68 8 6 23 18.83 62.68 -8 -6 -23 102.71 67.95 8 6 24 313.11 109.23 -8 -6 -24 325.25 77.49 -8 -7 26 647.97 86.98 -8 -7 25 496.31 52.05 -8 -7 24 586.86 78.94 -8 -7 23 69.23 67.27 -8 -7 22 112.41 40.77 -8 -7 21 32.07 62.93 -8 -7 20 741.32 74.41 -8 -7 19 457.37 67.57 -8 -7 18 604.82 69.99 -8 -7 17 158.02 60.42 -8 -7 16 96.84 35.91 -8 -7 15 248.31 61.42 -8 -7 14 2545.65 96.43 -8 -7 13 147.40 34.83 -8 -7 12 81.58 52.97 -8 -7 11 53.10 47.68 8 7 -10 331.17 55.81 -8 -7 10 452.58 53.77 8 7 -9 2691.00 92.24 -8 -7 9 2658.78 91.64 8 7 -8 1571.22 74.61 -8 -7 8 1594.29 71.89 8 7 -7 743.58 56.13 -8 -7 7 819.42 59.62 8 7 -6 6.93 11.98 8 7 -6 19.17 45.55 -8 -7 6 18.62 7.23 -8 -7 6 87.18 27.68 8 7 -5 20.44 18.76 8 7 -5 18.15 43.84 -8 -7 5 57.42 44.20 -8 -7 5 5.07 11.06 8 7 -4 450.77 51.12 8 7 -4 365.56 28.55 -8 -7 4 355.32 18.24 -8 -7 4 362.67 48.12 8 7 -3 66.53 45.46 8 7 -3 122.90 22.44 -8 -7 3 143.40 41.01 -8 -7 3 80.95 13.51 8 7 -2 254.72 35.91 8 7 -2 253.03 30.93 -8 -7 2 232.05 22.79 -8 -7 2 345.51 45.50 8 7 -1 629.42 44.29 8 7 -1 647.25 52.38 -8 -7 1 539.68 33.96 -8 -7 1 622.82 28.75 8 7 0 133.39 39.68 8 7 0 43.21 42.60 -8 -7 0 30.81 19.05 8 7 1 311.69 36.68 8 7 1 305.54 48.15 -8 -7 -1 327.55 24.39 8 7 2 460.16 41.91 8 7 2 509.56 33.74 -8 -7 -2 467.71 28.46 8 7 3 430.62 47.44 8 7 3 378.45 40.77 -8 -7 -3 346.52 28.73 8 7 4 30.55 42.44 8 7 4 99.20 39.07 -8 -7 -4 52.85 26.03 8 7 5 97.18 45.53 8 7 5 224.56 42.96 -8 -7 -5 143.72 29.72 8 7 6 388.17 50.84 8 7 6 352.11 50.32 -8 -7 -6 371.22 24.11 8 7 7 1521.14 70.89 8 7 7 1287.50 66.87 -8 -7 -7 1350.43 53.38 8 7 8 610.19 61.11 8 7 8 495.16 59.54 -8 -7 -8 608.07 44.03 8 7 9 1374.71 76.97 8 7 9 1418.42 70.25 -8 -7 -9 1488.11 60.30 8 7 10 123.42 30.50 8 7 10 51.67 56.18 -8 -7 -10 19.69 40.44 8 7 11 80.35 48.98 8 7 11 112.04 36.97 -8 -7 -11 120.98 25.52 8 7 12 135.20 50.73 8 7 12 271.94 61.83 -8 -7 -12 125.76 28.67 8 7 13 1226.20 87.97 8 7 13 1260.10 68.02 -8 -7 -13 1184.60 47.36 8 7 14 947.84 64.29 8 7 14 818.08 83.56 -8 -7 -14 818.75 42.84 8 7 15 17.67 52.08 8 7 15 18.03 72.40 -8 -7 -15 66.29 48.87 8 7 16 373.36 51.89 8 7 16 381.04 57.63 -8 -7 -16 280.54 56.23 8 7 17 160.53 80.25 8 7 17 153.61 55.78 -8 -7 -17 131.67 56.39 8 7 18 268.25 56.92 8 7 18 62.50 85.19 -8 -7 -18 193.63 59.82 8 7 19 837.22 48.01 8 7 19 911.90 102.13 -8 -7 -19 686.83 72.78 8 7 20 19.12 38.46 8 7 20 232.78 57.10 -8 -7 -20 166.41 60.87 8 7 21 -3.91 37.18 8 7 21 90.48 90.54 -8 -7 -21 44.97 60.65 8 7 22 -61.30 95.95 -8 -7 -22 61.56 65.18 8 7 23 375.24 73.45 -8 -7 -23 442.36 76.24 -8 -8 25 34.03 73.08 -8 -8 24 432.95 78.25 -8 -8 23 242.00 74.60 -8 -8 22 205.82 70.82 -8 -8 21 235.07 43.62 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123.78 37.89 10 5 8 1207.15 60.51 10 5 8 1254.80 74.86 -10 -5 -8 1151.29 59.55 10 5 9 32.42 46.18 10 5 9 50.82 56.94 -10 -5 -9 135.92 42.87 10 5 10 88.25 58.80 10 5 10 52.16 45.45 -10 -5 -10 88.34 44.59 10 5 11 -10.81 60.83 10 5 11 27.93 28.48 -10 -5 -11 68.87 46.71 10 5 12 1180.90 89.04 10 5 12 1307.60 69.85 -10 -5 -12 1309.53 72.21 10 5 13 142.41 44.93 10 5 13 115.28 52.44 -10 -5 -13 160.27 51.50 10 5 14 571.08 55.42 10 5 14 523.91 59.60 -10 -5 -14 478.93 61.43 10 5 15 99.07 52.06 10 5 15 68.09 48.15 -10 -5 -15 59.11 55.46 10 5 16 61.09 52.90 10 5 16 78.75 50.25 -10 -5 -16 118.81 57.67 10 5 17 86.30 84.19 10 5 17 38.50 52.17 -10 -5 -17 87.24 60.06 10 5 18 1122.30 109.67 10 5 18 980.99 70.54 -10 -5 -18 1099.35 57.87 10 5 19 306.85 95.11 10 5 19 215.66 58.01 -10 -5 -19 142.17 69.90 10 5 20 183.54 94.60 10 5 20 97.21 35.49 -10 -5 -20 70.46 68.73 10 5 21 210.45 99.62 10 5 21 43.20 56.73 -10 -5 -21 52.81 43.96 10 5 22 183.15 109.72 10 5 22 199.64 62.94 -10 -5 -22 190.63 79.23 -10 -6 24 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501.15 31.28 10 6 2 91.71 41.35 10 6 2 193.13 48.75 -10 -6 -2 136.02 37.84 10 6 3 222.23 46.68 10 6 3 294.67 50.63 -10 -6 -3 262.12 32.58 10 6 4 310.27 49.79 10 6 4 252.53 52.34 -10 -6 -4 286.36 34.66 10 6 5 411.88 56.86 10 6 5 505.94 56.69 -10 -6 -5 553.32 50.82 10 6 6 57.37 50.58 10 6 6 18.58 47.91 -10 -6 -6 26.74 34.19 10 6 7 12.83 46.50 10 6 7 90.63 51.84 -10 -6 -7 9.32 35.48 10 6 8 298.68 51.98 10 6 8 193.96 58.94 -10 -6 -8 250.98 41.39 10 6 9 409.90 35.92 10 6 9 353.52 64.91 -10 -6 -9 444.88 46.66 10 6 10 162.79 41.04 10 6 10 258.57 53.02 -10 -6 -10 254.05 45.55 10 6 11 427.79 70.47 10 6 11 441.46 57.33 -10 -6 -11 299.45 52.21 10 6 12 52.47 69.07 10 6 12 135.01 51.81 -10 -6 -12 92.84 48.19 10 6 13 189.55 72.49 10 6 13 131.83 33.54 -10 -6 -13 110.08 31.80 10 6 14 181.29 55.95 10 6 14 145.94 79.09 -10 -6 -14 204.06 53.52 10 6 15 529.97 66.17 10 6 15 566.13 90.38 -10 -6 -15 720.12 65.87 10 6 16 255.57 59.99 10 6 16 320.96 87.08 -10 -6 -16 150.88 61.84 10 6 17 215.03 62.21 10 6 17 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35.72 -11 4 11 218.09 29.24 -11 4 11 222.54 45.58 -11 4 10 1284.00 50.47 -11 4 10 1345.56 44.83 -11 4 10 1433.34 63.83 -11 4 9 592.66 33.63 -11 4 9 551.57 51.34 -11 4 9 528.02 36.44 -11 4 8 40.23 25.82 -11 4 8 29.12 27.06 -11 4 8 5.80 42.53 -11 4 7 379.52 32.92 -11 4 7 381.81 31.91 -11 4 7 400.25 49.23 -11 4 6 1022.47 43.72 -11 4 6 984.82 38.44 -11 4 6 1085.80 59.70 -11 4 5 454.32 36.13 -11 4 5 451.33 29.49 -11 4 5 582.11 51.54 -11 4 4 143.37 47.16 -11 4 4 139.55 23.01 -11 4 4 191.12 32.17 -11 4 3 195.44 47.62 -11 4 3 103.18 33.13 -11 4 3 64.12 21.44 -11 4 2 171.21 51.71 -11 4 2 202.06 28.63 -11 4 1 952.41 30.52 -11 4 1 1040.97 67.03 -11 4 0 1053.62 67.52 -11 4 0 860.96 21.87 -11 4 -1 28.50 53.74 -11 4 -2 673.42 66.76 -11 4 -3 829.28 71.26 -11 4 -4 41.60 60.38 11 -4 5 1087.52 31.37 -11 4 -5 1120.63 80.93 11 -4 6 317.70 20.89 -11 4 -6 270.08 44.00 11 -4 7 403.43 23.10 11 -4 7 380.90 48.68 -11 4 -7 372.34 72.99 11 -4 8 241.45 27.96 11 -4 8 278.08 74.62 -11 4 -8 289.98 72.61 11 -4 9 55.26 25.92 11 -4 9 198.38 71.26 -11 4 -9 36.96 68.39 11 -4 10 404.49 82.24 11 -4 10 456.56 32.02 -11 4 -10 303.57 79.65 11 -4 11 737.45 88.53 11 -4 11 698.20 38.90 -11 4 -11 789.55 86.44 11 -4 12 1285.74 40.30 11 -4 12 1347.67 69.48 -11 4 -12 1460.10 102.25 11 -4 13 35.89 31.35 11 -4 13 116.53 79.09 -11 4 -13 66.28 48.76 11 -4 14 69.10 23.67 11 -4 14 159.57 82.75 -11 4 -14 85.44 80.61 11 -4 15 14.80 33.55 11 -4 15 26.75 51.16 -11 4 -15 -18.36 76.92 11 -4 16 190.01 39.16 11 -4 16 243.78 95.01 -11 4 -16 294.50 85.06 11 -4 17 158.51 91.65 11 -4 17 33.31 28.76 -11 4 -17 67.87 55.09 11 -4 18 615.78 41.69 11 -4 18 828.54 110.97 -11 4 -18 723.63 103.77 11 -4 19 24.15 33.35 11 -4 19 78.86 63.13 -11 4 -19 104.48 89.87 11 -4 20 66.16 102.49 -11 4 -20 -99.78 93.38 11 -4 21 88.20 107.67 -11 4 -21 68.91 59.92 11 -4 22 565.89 120.73 -11 4 -22 434.89 107.68 -11 3 24 384.60 59.40 -11 3 23 323.66 41.13 -11 3 22 39.91 36.66 -11 3 22 91.03 35.01 -11 3 21 166.63 55.84 -11 3 21 194.70 45.04 -11 3 20 232.59 54.37 -11 3 20 214.01 33.43 -11 3 19 179.41 51.36 -11 3 19 128.13 29.54 -11 3 18 289.78 30.49 -11 3 18 331.06 51.66 -11 3 17 749.61 36.59 -11 3 17 830.38 56.13 -11 3 17 681.59 50.81 -11 3 16 6.82 25.28 -11 3 16 -81.70 43.56 -11 3 16 49.63 37.79 -11 3 15 35.85 24.09 -11 3 15 20.22 25.69 -11 3 15 84.53 37.58 -11 3 14 484.54 30.13 -11 3 14 535.95 46.91 -11 3 14 449.77 44.97 -11 3 13 757.38 49.40 -11 3 13 794.42 34.23 -11 3 13 767.09 50.55 -11 3 12 339.09 40.61 -11 3 12 352.34 27.79 -11 3 12 299.73 43.00 -11 3 11 1809.68 62.23 -11 3 11 1744.14 47.76 -11 3 11 1804.25 67.02 -11 3 10 335.64 28.14 -11 3 10 338.12 41.85 -11 3 10 229.21 36.98 -11 3 9 104.45 24.29 -11 3 9 109.12 31.53 -11 3 9 146.22 38.89 -11 3 8 -6.93 24.50 -11 3 8 11.94 29.72 -11 3 8 52.71 37.56 -11 3 7 1712.38 49.42 -11 3 7 1691.40 65.35 -11 3 6 193.93 41.51 -11 3 6 171.43 27.71 -11 3 6 153.37 28.36 -11 3 5 26.94 38.71 -11 3 5 28.77 24.05 -11 3 5 37.22 27.00 -11 3 4 128.81 41.47 -11 3 4 80.14 27.54 -11 3 4 76.56 24.19 -11 3 3 188.57 44.04 -11 3 3 186.00 24.66 -11 3 2 23.21 44.34 -11 3 2 76.62 29.39 -11 3 1 2676.69 89.98 -11 3 1 2644.67 56.94 -11 3 0 177.55 49.93 -11 3 0 197.83 22.17 -11 3 -1 195.43 52.83 -11 3 -2 442.29 60.98 11 -3 3 3322.31 69.85 -11 3 -3 3091.93 109.09 11 -3 4 209.71 24.24 -11 3 -4 222.16 60.26 11 -3 5 611.36 28.87 11 -3 5 728.48 48.69 -11 3 -5 615.95 46.92 11 -3 6 48.65 28.96 11 -3 6 63.72 60.85 -11 3 -6 -12.17 60.88 11 -3 7 105.93 30.80 11 -3 7 189.45 64.40 -11 3 -7 227.87 62.10 11 -3 8 69.99 66.35 11 -3 8 -2.23 23.44 -11 3 -8 64.48 63.40 11 -3 9 3286.53 102.37 11 -3 9 3263.42 73.03 -11 3 -9 3401.21 128.26 11 -3 10 258.24 36.75 11 -3 10 216.36 79.05 -11 3 -10 238.84 72.32 11 -3 11 204.14 27.62 11 -3 11 196.66 78.84 -11 3 -11 228.60 44.25 11 -3 12 66.09 35.57 11 -3 12 191.02 76.67 -11 3 -12 75.51 72.52 11 -3 13 400.16 32.33 11 -3 13 391.41 57.17 -11 3 -13 535.88 81.00 11 -3 14 147.14 83.31 -11 3 -14 176.41 76.80 11 -3 15 761.66 96.91 11 -3 15 669.00 39.20 -11 3 -15 608.16 60.25 11 -3 16 102.75 30.05 11 -3 16 -14.60 53.79 -11 3 -16 64.91 76.09 11 -3 17 61.33 32.46 11 -3 17 54.70 89.28 -11 3 -17 69.49 81.89 11 -3 18 90.40 35.05 11 -3 18 162.39 92.46 -11 3 -18 109.94 85.33 11 -3 19 643.89 47.20 11 -3 19 766.49 116.20 -11 3 -19 671.16 68.01 11 -3 20 25.29 38.55 11 -3 20 5.02 98.98 -11 3 -20 129.16 88.24 11 -3 21 398.19 49.35 11 -3 21 638.98 117.31 -11 3 -21 521.78 103.05 11 -3 22 83.95 54.58 11 -3 22 313.84 107.10 -11 3 -22 73.32 59.54 -11 2 25 536.84 73.40 -11 2 24 195.82 65.26 -11 2 23 -76.79 58.60 -11 2 23 50.23 41.47 -11 2 22 489.76 43.23 -11 2 22 375.43 39.14 -11 2 21 163.98 55.97 -11 2 21 59.47 30.10 -11 2 20 1068.10 67.71 -11 2 20 690.69 35.48 -11 2 20 823.42 41.50 -11 2 19 24.97 30.90 -11 2 19 46.31 35.83 -11 2 19 39.85 25.56 -11 2 18 56.73 47.20 -11 2 18 107.11 46.05 -11 2 18 12.31 23.40 -11 2 17 46.34 23.77 -11 2 17 63.79 47.01 -11 2 17 99.83 45.95 -11 2 16 1907.69 59.23 -11 2 16 1878.97 77.09 -11 2 16 1947.98 76.83 -11 2 15 366.95 35.12 -11 2 15 440.31 49.58 -11 2 15 378.53 52.00 -11 2 14 1643.92 66.69 -11 2 14 1543.46 42.77 -11 2 14 1630.52 69.61 -11 2 13 182.27 41.87 -11 2 13 201.38 22.98 -11 2 13 186.86 46.99 -11 2 12 194.67 28.86 -11 2 12 172.62 44.94 -11 2 12 182.67 38.84 -11 2 11 42.36 20.02 -11 2 11 -1.41 43.97 -11 2 11 66.26 36.05 -11 2 10 3774.53 77.07 -11 2 10 3593.93 93.43 -11 2 10 3873.04 108.08 -11 2 9 189.39 50.71 -11 2 9 301.48 26.29 -11 2 9 349.66 38.92 -11 2 8 2064.05 79.37 -11 2 8 2064.80 50.46 -11 2 8 1959.14 61.53 -11 2 7 450.35 54.73 -11 2 7 460.91 29.08 -11 2 7 476.27 37.59 -11 2 6 1620.41 72.27 -11 2 6 1475.06 50.97 -11 2 6 1518.94 45.51 -11 2 5 713.23 36.39 -11 2 5 644.32 60.83 -11 2 5 636.49 34.78 -11 2 4 2018.12 68.43 -11 2 4 1951.19 54.87 -11 2 3 1039.77 53.33 -11 2 3 953.70 37.69 -11 2 2 1155.56 39.24 -11 2 2 1103.24 57.16 -11 2 1 123.34 43.14 -11 2 1 149.21 23.45 -11 2 0 2536.32 86.71 -11 2 0 2843.48 62.81 11 -2 1 226.51 29.69 -11 2 -1 190.33 50.74 11 -2 2 3471.07 76.85 -11 2 -2 3288.42 107.54 11 -2 3 112.36 25.97 11 -2 3 46.76 34.50 -11 2 -3 49.97 52.95 11 -2 4 257.74 28.24 11 -2 4 359.43 59.08 -11 2 -4 277.02 55.79 11 -2 5 77.80 34.48 11 -2 5 34.91 56.49 -11 2 -5 85.54 34.03 11 -2 6 1247.18 42.65 11 -2 6 1190.87 82.78 -11 2 -6 1290.56 76.34 11 -2 7 72.92 63.19 11 -2 7 77.48 27.17 -11 2 -7 2.12 58.81 11 -2 8 1644.88 50.50 11 -2 8 1542.78 94.70 -11 2 -8 1537.42 90.55 11 -2 9 139.29 29.00 11 -2 9 204.54 69.78 -11 2 -9 222.17 65.86 11 -2 10 1439.08 47.67 11 -2 10 1360.15 97.91 -11 2 -10 1326.93 63.99 11 -2 11 800.11 41.80 11 -2 11 689.04 90.18 -11 2 -11 873.09 80.91 11 -2 12 1369.98 50.40 11 -2 12 1566.40 103.12 -11 2 -12 1560.90 95.07 11 -2 13 317.18 35.37 11 -2 13 344.13 84.32 -11 2 -13 426.48 76.28 11 -2 14 181.65 32.51 11 -2 14 116.35 51.75 -11 2 -14 153.16 47.20 11 -2 15 30.82 32.04 11 -2 15 37.31 81.97 -11 2 -15 95.80 72.57 11 -2 16 650.85 43.00 11 -2 16 568.71 96.90 -11 2 -16 670.94 90.55 11 -2 17 23.73 35.71 11 -2 17 331.75 87.13 -11 2 -17 23.41 48.87 11 -2 18 410.33 43.91 11 -2 18 508.06 63.51 -11 2 -18 530.37 89.82 11 -2 19 16.69 39.40 11 -2 19 40.16 59.14 -11 2 -19 111.01 83.25 11 -2 20 85.62 40.60 11 -2 20 188.88 99.51 -11 2 -20 33.45 52.54 11 -2 21 76.99 41.26 11 -2 21 157.73 101.11 -11 2 -21 224.36 88.84 11 -2 22 327.21 53.23 11 -2 22 461.68 116.93 -11 2 -22 325.84 102.04 -11 1 26 142.59 70.95 -11 1 25 301.99 70.79 -11 1 24 388.78 71.10 -11 1 23 500.22 69.88 -11 1 22 80.53 36.51 -11 1 21 77.25 56.41 -11 1 21 40.36 29.53 -11 1 21 16.22 32.58 -11 1 20 113.88 54.19 -11 1 20 48.62 29.70 -11 1 20 41.93 23.78 -11 1 19 861.65 65.91 -11 1 19 769.49 50.61 -11 1 19 682.09 34.81 -11 1 18 208.07 54.56 -11 1 18 159.49 41.15 -11 1 18 150.25 30.22 -11 1 17 375.42 35.07 -11 1 17 319.53 42.62 -11 1 17 285.63 30.72 -11 1 16 64.98 19.44 -11 1 16 50.44 47.56 -11 1 16 63.56 38.38 -11 1 15 541.19 32.16 -11 1 15 586.38 52.72 -11 1 15 580.08 46.65 -11 1 14 622.66 36.72 -11 1 14 626.41 26.03 -11 1 14 596.58 48.08 -11 1 13 3379.43 68.08 -11 1 13 3290.00 98.44 -11 1 13 3574.77 93.42 -11 1 12 290.73 41.59 -11 1 12 311.04 27.96 -11 1 12 322.60 45.07 -11 1 11 154.23 39.26 -11 1 11 151.25 18.86 -11 1 11 83.35 38.38 -11 1 10 -17.02 37.30 -11 1 10 14.61 17.49 -11 1 10 15.90 35.70 -11 1 9 981.70 52.24 -11 1 9 926.43 47.53 -11 1 9 915.03 36.71 -11 1 8 753.84 51.04 -11 1 8 753.41 30.41 -11 1 8 730.11 31.16 -11 1 7 5088.36 130.53 -11 1 7 5239.50 109.57 -11 1 7 5052.10 117.12 -11 1 6 887.54 45.47 -11 1 6 1060.05 58.95 -11 1 6 966.40 35.92 -11 1 5 702.32 38.66 -11 1 5 752.82 55.01 -11 1 5 670.35 31.92 -11 1 4 70.46 34.73 -11 1 4 49.49 28.79 -11 1 3 580.34 43.86 -11 1 3 579.72 34.33 -11 1 2 174.75 38.49 11 -1 -1 529.78 36.34 -11 1 1 539.38 47.18 -11 1 1 517.34 31.24 11 -1 0 200.35 31.49 -11 1 0 181.85 42.59 -11 1 0 133.36 27.58 11 -1 1 186.46 30.60 11 -1 1 42.12 30.82 -11 1 -1 158.03 45.30 11 -1 2 30.01 29.05 11 -1 2 60.14 49.95 -11 1 -2 -51.15 45.34 11 -1 3 2350.25 64.18 11 -1 3 2343.79 90.30 -11 1 -3 2148.35 85.42 11 -1 4 510.04 35.80 11 -1 4 426.08 60.10 -11 1 -4 407.68 57.37 11 -1 5 131.49 30.28 11 -1 5 104.85 57.20 -11 1 -5 100.21 54.39 11 -1 6 197.76 60.62 11 -1 6 202.38 29.68 -11 1 -6 107.39 54.65 11 -1 7 327.70 33.08 11 -1 7 359.63 66.17 -11 1 -7 312.27 60.69 11 -1 8 191.68 62.08 -11 1 -8 -74.25 57.58 11 -1 9 2727.12 71.99 11 -1 9 2527.50 114.03 -11 1 -9 2406.57 108.37 11 -1 10 231.81 35.14 11 -1 10 66.50 47.10 -11 1 -10 258.55 42.33 11 -1 11 429.82 36.36 11 -1 11 275.10 79.01 -11 1 -11 415.83 72.31 11 -1 12 35.56 30.99 11 -1 12 13.43 44.84 -11 1 -12 -86.36 65.53 11 -1 13 670.76 43.91 11 -1 13 756.24 89.96 -11 1 -13 777.44 54.62 11 -1 14 251.02 84.75 11 -1 14 273.03 38.67 -11 1 -14 344.41 74.32 11 -1 15 1066.61 102.51 11 -1 15 1076.29 51.78 -11 1 -15 1123.34 93.22 11 -1 16 59.53 52.80 11 -1 16 41.17 36.60 -11 1 -16 1.05 45.75 11 -1 17 186.51 85.68 11 -1 17 -5.55 49.34 -11 1 -17 -26.91 73.85 11 -1 18 58.74 89.79 11 -1 18 3.26 39.77 -11 1 -18 153.54 75.37 11 -1 19 600.71 110.35 11 -1 19 658.00 54.56 -11 1 -19 648.72 63.98 11 -1 20 104.66 97.68 11 -1 20 85.95 43.37 -11 1 -20 124.00 83.84 11 -1 21 519.00 115.88 11 -1 21 477.58 54.28 -11 1 -21 369.34 96.33 11 -1 22 118.60 104.16 11 -1 22 12.27 47.56 -11 1 -22 22.72 86.17 -11 0 26 73.70 73.99 -11 0 25 495.05 76.72 -11 0 24 58.39 68.25 -11 0 23 179.90 67.47 -11 0 22 170.43 64.46 -11 0 21 211.46 61.93 -11 0 20 34.25 56.63 -11 0 19 46.82 53.67 -11 0 19 30.57 23.86 -11 0 19 42.38 27.72 -11 0 18 160.04 52.29 -11 0 18 53.20 17.40 -11 0 18 80.46 21.46 -11 0 17 160.61 52.86 -11 0 17 100.94 22.71 -11 0 16 484.96 29.11 -11 0 16 556.60 58.14 -11 0 16 532.52 28.35 -11 0 15 190.57 21.87 -11 0 15 213.56 51.02 -11 0 15 212.86 24.86 -11 0 14 486.32 25.88 -11 0 14 485.92 29.20 -11 0 14 483.19 53.00 -11 0 13 16.19 19.46 -11 0 13 45.90 23.36 -11 0 13 -18.27 27.45 -11 0 12 903.51 35.76 -11 0 12 892.62 25.92 -11 0 12 1045.46 56.23 -11 0 11 88.52 25.80 -11 0 11 84.69 15.99 -11 0 11 102.69 40.98 -11 0 10 1216.43 41.17 -11 0 10 1247.91 36.23 -11 0 10 1240.44 56.53 -11 0 9 320.99 37.68 -11 0 9 310.25 25.11 -11 0 9 312.48 41.11 -11 0 8 804.33 46.06 -11 0 8 819.90 32.89 -11 0 8 767.67 48.25 -11 0 7 633.17 45.06 -11 0 7 600.54 25.08 -11 0 7 615.61 43.97 -11 0 6 112.76 33.71 -11 0 6 126.02 29.24 -11 0 6 89.57 20.12 -11 0 5 249.30 33.77 -11 0 5 246.60 35.17 -11 0 4 1047.48 46.98 -11 0 4 1128.74 44.99 11 0 -3 305.01 37.03 -11 0 3 285.76 37.11 -11 0 3 358.43 33.08 11 0 -2 867.28 44.37 -11 0 2 770.10 57.83 -11 0 2 879.01 39.32 11 0 -1 949.66 46.70 -11 0 1 933.13 40.63 -11 0 1 1044.50 50.01 11 0 0 1333.79 52.38 -11 0 0 1413.14 47.90 -11 0 0 1386.34 58.23 11 0 1 705.55 44.07 11 0 1 618.31 56.50 -11 0 -1 586.56 51.23 11 0 2 4343.09 103.29 11 0 2 4073.66 121.73 -11 0 -2 4247.64 117.41 11 0 3 1043.39 49.01 11 0 3 659.71 63.34 -11 0 -3 792.36 59.84 11 0 4 338.97 36.31 -11 0 -4 357.04 51.67 11 0 5 84.73 54.61 11 0 5 93.81 32.27 -11 0 -5 70.02 47.74 11 0 6 1881.85 60.61 11 0 6 1754.99 90.38 -11 0 -6 1868.76 82.07 11 0 7 82.86 33.16 11 0 7 62.75 37.54 -11 0 -7 34.32 52.74 11 0 8 786.45 43.72 11 0 8 770.35 74.99 -11 0 -8 689.30 66.47 11 0 9 148.51 35.44 11 0 9 257.84 65.19 -11 0 -9 -2.07 58.01 11 0 10 168.07 64.80 11 0 10 14.21 33.76 -11 0 -10 112.70 59.11 11 0 11 59.45 67.24 11 0 11 39.48 34.78 -11 0 -11 111.01 59.51 11 0 12 1460.54 97.07 11 0 12 1397.40 56.46 -11 0 -12 1391.91 85.59 11 0 13 177.72 76.58 11 0 13 147.39 37.40 -11 0 -13 133.48 42.75 11 0 14 -23.73 76.89 11 0 14 24.46 35.82 -11 0 -14 -67.52 64.05 11 0 15 112.00 81.28 11 0 15 114.56 38.59 -11 0 -15 128.07 70.62 11 0 16 718.32 95.50 11 0 16 589.43 49.92 -11 0 -16 639.12 80.84 11 0 17 -13.00 90.53 11 0 17 115.24 43.47 -11 0 -17 209.51 74.89 11 0 18 603.04 102.76 11 0 18 555.95 52.87 -11 0 -18 500.47 56.37 11 0 19 36.94 59.00 11 0 19 53.36 46.01 -11 0 -19 82.37 75.98 11 0 20 63.22 60.46 11 0 20 4.46 45.30 -11 0 -20 86.82 81.89 11 0 21 124.03 66.21 11 0 21 90.69 47.98 -11 0 -21 40.61 82.57 11 0 22 597.60 78.41 11 0 22 462.13 56.18 -11 0 -22 546.81 96.12 -11 -1 25 160.96 72.92 -11 -1 24 51.75 68.73 -11 -1 23 484.05 51.43 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-16 4 5 -0.67 -0.11 -16 4 4 -0.76 -0.08 -16 4 4 -0.76 -0.08 -16 4 3 -0.82 -0.09 -16 4 3 -0.82 -0.09 -16 4 2 -0.92 -0.04 -16 4 2 -0.92 -0.04 -16 4 1 -1.17 -0.04 -16 4 1 -1.17 -0.04 -16 4 0 -1.05 -0.01 -16 4 0 -1.05 -0.01 -16 4 -1 -1.53 -0.01 -16 4 -2 -0.75 0.00 -16 4 -3 -0.69 -0.04 -16 3 9 -0.31 -0.02 -16 3 9 -0.31 -0.02 -16 3 9 -0.31 -0.02 -16 3 8 0.26 -0.05 -16 3 8 0.26 -0.05 -16 3 8 0.26 -0.05 -16 3 7 -1.03 -0.02 -16 3 7 -1.03 -0.02 -16 3 7 -1.03 -0.02 -16 3 6 -1.25 -0.13 -16 3 6 -1.25 -0.13 -16 3 6 -1.25 -0.13 -16 3 5 -1.48 -0.05 -16 3 5 -1.48 -0.05 -16 3 5 -1.48 -0.05 -16 3 4 -1.96 -0.14 -16 3 4 -1.96 -0.14 -16 3 4 -1.96 -0.14 -16 3 3 -1.76 -0.04 -16 3 3 -1.76 -0.04 -16 3 2 -1.60 -0.08 -16 3 2 -1.60 -0.08 -16 3 1 -2.20 -0.01 -16 3 1 -2.20 -0.01 -16 3 0 -1.75 -0.03 -16 3 -1 -1.97 0.02 -16 3 -2 -1.62 -0.04 -16 3 -3 -1.13 0.04 -16 3 -4 -0.47 -0.06 -16 2 10 0.35 -0.04 -16 2 9 0.61 -0.01 -16 2 9 0.61 -0.01 -16 2 9 0.61 -0.01 -16 2 8 0.00 -0.02 -16 2 8 0.00 -0.02 -16 2 8 0.00 -0.02 -16 2 7 -0.37 -0.11 -16 2 7 -0.37 -0.11 -16 2 7 -0.37 -0.11 -16 2 6 -0.58 0.00 -16 2 6 -0.58 0.00 -16 2 6 -0.58 0.00 -16 2 5 -1.55 -0.16 -16 2 5 -1.55 -0.16 -16 2 5 -1.55 -0.16 -16 2 4 -0.97 0.01 -16 2 4 -0.97 0.01 -16 2 4 -0.97 0.01 -16 2 3 -1.45 -0.13 -16 2 3 -1.45 -0.13 -16 2 2 -2.00 0.02 -16 2 2 -2.00 0.02 -16 2 1 -1.28 -0.09 -16 2 0 -2.97 0.03 -16 2 -1 -1.83 -0.05 -16 2 -2 -2.36 0.03 -16 2 -3 -1.43 -0.05 -16 2 -4 -1.12 0.03 -16 2 -5 -0.27 -0.01 -16 1 10 0.62 -0.02 -16 1 9 0.77 -0.05 -16 1 8 0.66 -0.09 -16 1 8 0.66 -0.09 -16 1 8 0.66 -0.09 -16 1 7 0.85 0.00 -16 1 7 0.85 0.00 -16 1 7 0.85 0.00 -16 1 6 0.30 -0.15 -16 1 6 0.30 -0.15 -16 1 6 0.30 -0.15 -16 1 5 0.92 0.03 -16 1 5 0.92 0.03 -16 1 5 0.92 0.03 -16 1 4 0.07 -0.16 -16 1 4 0.07 -0.16 -16 1 4 0.07 -0.16 -16 1 3 0.25 0.03 -16 1 3 0.25 0.03 -16 1 2 0.15 -0.13 -16 1 1 -1.69 0.02 -16 1 0 -0.62 -0.08 -16 1 -1 -2.69 0.00 -16 1 -2 -1.50 -0.03 -16 1 -3 -1.69 0.00 16 -1 4 -1.08 -0.01 -16 1 -4 -1.08 0.01 16 -1 5 -0.59 -0.02 -16 1 -5 -0.59 0.02 -16 0 10 0.18 -0.05 -16 0 9 0.41 -0.04 -16 0 8 0.81 -0.03 -16 0 7 0.99 -0.10 -16 0 6 1.40 0.02 -16 0 6 1.40 0.02 -16 0 6 1.40 0.02 -16 0 5 1.17 -0.13 -16 0 5 1.17 -0.13 -16 0 5 1.17 -0.13 -16 0 4 1.88 0.02 -16 0 4 1.88 0.02 -16 0 4 1.88 0.02 -16 0 3 1.20 -0.11 -16 0 3 1.20 -0.11 -16 0 2 0.82 0.01 -16 0 1 0.79 -0.07 -16 0 0 -1.12 0.00 -16 0 -1 -0.47 0.00 16 0 2 -1.47 0.00 -16 0 -2 -1.47 0.00 16 0 3 -1.33 -0.03 -16 0 -3 -1.33 0.03 16 0 4 -0.65 -0.02 -16 0 -4 -0.65 0.02 16 0 5 -1.10 -0.03 -16 0 -5 -1.10 0.03 -16 -1 9 -0.28 -0.03 -16 -1 8 -0.08 -0.03 -16 -1 7 0.18 0.01 -16 -1 6 0.39 -0.07 -16 -1 5 1.05 0.02 -16 -1 4 0.57 -0.06 -16 -1 4 0.57 -0.06 -16 -1 4 0.57 -0.06 -16 -1 3 1.46 -0.01 -16 -1 2 0.68 -0.02 -16 -1 1 0.46 -0.01 -16 -1 0 0.12 0.03 16 1 1 -0.50 -0.03 -16 -1 -1 -0.50 0.03 16 1 2 -1.07 -0.07 -16 -1 -2 -1.07 0.07 16 1 3 -0.36 -0.06 -16 -1 -3 -0.36 0.06 16 1 4 -1.57 -0.04 -16 -1 -4 -1.57 0.04 -16 -2 8 -0.59 0.01 -16 -2 7 -0.76 -0.03 -16 -2 6 -0.25 0.02 -16 -2 5 -0.76 -0.03 -16 -2 4 0.24 -0.02 -16 -2 3 -0.59 0.00 -16 -2 2 0.22 -0.05 16 2 -1 -0.50 -0.03 -16 -2 1 -0.50 0.03 16 2 0 -0.10 -0.01 -16 -2 0 -0.10 0.01 16 2 1 -1.15 -0.06 -16 -2 -1 -1.15 0.06 16 2 2 0.01 -0.08 -16 -2 -2 0.01 0.08 -16 -3 5 -0.11 -0.02 16 3 -2 -1.11 0.01 16 3 -1 -0.45 0.06 -16 -3 1 -0.45 -0.06 16 3 0 -1.32 -0.01 -16 -3 0 -1.32 0.01 0 0 0 0.00 0.00 # SQUEEZE RESULTS (APPEND TO CIF) # 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 -0.014 0.000 0.000 441 80 ' ' 2 0.500 0.500 0.500 307 49 ' ' _platon_squeeze_details TITL Cd3 CELL 12.6992 14.0976 25.2607 91.22 94.56 93.61 SPGR P-1 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.420 0.141 0.046 ! 7.54 eA-3 C102 0.158 0.995 0.917 ! 6.53 eA-3 C103 0.881 0.830 0.023 ! 5.32 eA-3 C104 0.426 0.557 0.410 ! 5.17 eA-3 C105 0.404 0.048 0.938 ! 4.34 eA-3 C106 0.419 0.390 0.442 ! 3.51 eA-3 C107 0.517 0.896 0.054 ! 3.30 eA-3 C108 0.057 0.105 0.951 ! 3.00 ; _shelx_fab_checksum 40340 _database_code_depnum_ccdc_archive 'CCDC 953713'