# Electronic Supplementary Material (ESI) for Chemical Science # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Chemical Science' _journal_coden_cambridge 1475 _journal_year 2011 #TrackingRef '- CrystallograhicData-1.cif' #============================================================================== _publ_contact_author 'Harry L. Anderson' _publ_contact_author_email harry.anderson@chem.ox.ac.uk loop_ _publ_author_name _publ_author_address 'Langton, Matthew J.' ; Chemistry Research Laboratory, University of Oxford, Mansfield Road, Oxford OX1 3TA. UK. ; 'Matichak, Jonathan D.' ; Chemistry Research Laboratory, University of Oxford, Mansfield Road, Oxford OX1 3TA. UK. ; 'Thompson, Amber L.' ; Chemical Crystallography Department, Chemistry Research Laboratory, University of Oxford, Mansfield Road, Oxford OX1 3TA. UK. ; 'Anderson, Harry L.' ; Chemistry Research Laboratory, University of Oxford, Mansfield Road, Oxford OX1 3TA. UK. ; _journal_volume ? _journal_page_first ? _journal_page_last ? _ccdc_journal_depnumber ? _publ_section_title ; Template-directed synthesis of pi-conjugated porphyrin [2]rotaxanes and a [4]catenane ; _publ_section_abstract ; [2]Rotaxanes consisting of butadiyne-linked porphyrin dimer axles threaded through a phenanthroline-containing macrocycle, can be synthesised by an active-metal template directed copper-mediated Glaser coupling, in yields of up to 61%, without requiring a large excess of the macrocycle. The crystal structure of one of these rotaxanes confirms that the macrocycle is clasped round the centre of the porphyrin dimer. A radial hexa-pyridyl template was used to convert the alkyne-terminated [2]rotaxane into a [4]catenane cyclic porphyrin hexamer in 62% yield, via palladium-catalysed Glaser coupling. The related [7]catenane porphyrin dodecamer complex was also isolated as a by-product of this cyclisation, in 6% yield. These results illustrate the scope of template-directed synthesis for creating complex interlocked structures directly from simple starting materials. ; #============================================================================== data_P2aCM _database_code_depnum_ccdc_archive 'CCDC 829502' #TrackingRef '- CrystallograhicData-1.cif' #============================================================================== _audit_creation_date 11-06-09 _audit_creation_method CRYSTALS_ver_14.23 _oxford_structure_analysis_title 6320 _chemical_name_systematic . _chemical_melting_point 'not measured' _refine_special_details ; The difference map indicated the presence of diffuse electron density believed to be disordered solvent. SQUEEZE was used leaving a void from which the electron density was removed. In addition, the macrocycle and some of the substituents around the porphyrin ring showed evidence of disorder which was modelled, but required same-distance restraints (see below) to maintain sensible geometric parameters. Thermal restraints were used throughout to ensure consistent atomic displacement parameters. ; # SQUEEZE RESULTS (APPEND TO CIF) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.000 1105 286 ' ' 2 0.035 0.674 0.605 15 3 ' ' 3 0.239 0.924 0.678 7 0 ' ' 4 0.402 0.074 0.086 17 4 ' ' 5 0.597 0.926 0.914 15 2 ' ' 6 0.761 0.076 0.322 7 1 ' ' 7 0.965 0.326 0.395 15 1 ' ' _platon_squeeze_details ; The discrete Fourier transform of the void region were treated as contributions to the A and B parts of the calculated structure factors. ; _cell_length_a 19.7916(3) _cell_length_b 20.7295(3) _cell_length_c 22.2512(3) _cell_angle_alpha 90.5711(12) _cell_angle_beta 99.9660(13) _cell_angle_gamma 117.6227(15) _cell_volume 7923.7(2) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Zn -1.5491 0.6778 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 # Given Formula = C160 H164 Cl12 N10 O4 Zn2 # Dc = 1.19 Fooo = 2780.00 Mu = 26.48 M = 2847.32 # Found Formula = C158.00 H162 Cl6 N10 O6 Zn2 # Dc = 1.11 FOOO = 2780.00 Mu = 17.13 M = 2640.58 _chemical_formula_sum 'C158 H162 Cl6 N10 O6 Zn2' _chemical_formula_moiety 'C114 H118 N8 O2 Zn2, C42 H42 N2 O4, 2(C H Cl3)' _chemical_compound_source . _chemical_formula_weight 2640.58 _cell_measurement_reflns_used 75032 _cell_measurement_theta_min 3 _cell_measurement_theta_max 77 _cell_measurement_temperature 150 _exptl_crystal_description plate _exptl_crystal_colour metallic_dark_green _exptl_crystal_size_min 0.030 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_max 0.340 _exptl_crystal_density_diffrn 1.107 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 2780.005 _exptl_absorpt_coefficient_mu 1.713 # Sheldrick geometric approximatio 0.65 0.95 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlis, (Oxford Diffraction, 2002)' _exptl_absorpt_correction_T_min 0.54 _exptl_absorpt_correction_T_max 0.95 _diffrn_measurement_device_type 'Oxford Diffraction SuperNova' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54180 _diffrn_measurement_method \w # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'SuperNova, (Oxford Diffraction, 2010)' _computing_cell_refinement 'CrysAlis, (Oxford Diffraction, 2002)' _computing_data_reduction 'CrysAlis, (Oxford Diffraction, 2002)' _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% . _diffrn_ambient_temperature 150 _diffrn_reflns_number 228801 _reflns_number_total 33183 _diffrn_reflns_av_R_equivalents 0.094 # Number of reflections with Friedels Law is 33183 # Theoretical number of reflections is about 54979 _diffrn_reflns_theta_min 2.991 _diffrn_reflns_theta_max 76.998 _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 75.458 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 28 _reflns_limit_h_min -24 _reflns_limit_h_max 24 _reflns_limit_k_min -26 _reflns_limit_k_max 26 _reflns_limit_l_min 0 _reflns_limit_l_max 28 _oxford_diffrn_Wilson_B_factor 3.67 _oxford_diffrn_Wilson_scale 0.57 _atom_sites_solution_primary Other #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -1.52 _refine_diff_density_max 3.03 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _refine_ls_number_reflns 27489 _refine_ls_number_restraints 7392 _refine_ls_number_parameters 2102 _oxford_refine_ls_R_factor_ref 0.1253 _refine_ls_wR_factor_ref 0.3572 _refine_ls_goodness_of_fit_ref 0.9654 _refine_ls_shift/su_max 0.0085835 _refine_ls_shift/su_mean 0.0004031 # The values computed from all data _oxford_reflns_number_all 27489 _refine_ls_R_factor_all 0.1253 _refine_ls_wR_factor_all 0.3572 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 22604 _refine_ls_R_factor_gt 0.1145 _refine_ls_wR_factor_gt 0.3360 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.20P)^2^ + 0.00P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Oxford Diffraction, (2010). CrysAlisPro. Oxford Diffraction, (2010). Supernova User Manual. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atoms attached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Zn1 Zn 0.52034(3) 0.73464(2) 0.34386(2) 0.0283 1.0000 Uani . U . . . . N1 N 0.58341(19) 0.82842(17) 0.30457(15) 0.0322 1.0000 Uani . U . . . . N2 N 0.60485(17) 0.70381(17) 0.33708(15) 0.0319 1.0000 Uani . U . . . . N3 N 0.44611(17) 0.62845(16) 0.35742(15) 0.0300 1.0000 Uani . U . . . . N4 N 0.42409(18) 0.75216(17) 0.32416(15) 0.0320 1.0000 Uani . U . . . . O1 O 0.5535(2) 0.78067(17) 0.43631(13) 0.0470 1.0000 Uani D U . . . . C1 C 0.5601(3) 0.8782(2) 0.28537(19) 0.0370 1.0000 Uani . U . . . . C2 C 0.6212(3) 0.9379(2) 0.2634(2) 0.0471 1.0000 Uani . U . . . . C3 C 0.6808(3) 0.9227(2) 0.2692(2) 0.0470 1.0000 Uani . U . . . . C4 C 0.6586(2) 0.8549(2) 0.29553(19) 0.0357 1.0000 Uani . U . . . . C5 C 0.6778(2) 0.7481(2) 0.32688(19) 0.0356 1.0000 Uani . U . . . . C6 C 0.7241(2) 0.7110(2) 0.3370(2) 0.0413 1.0000 Uani . U . . . . C7 C 0.6777(2) 0.6435(2) 0.3524(2) 0.0376 1.0000 Uani . U . . . . C8 C 0.6030(2) 0.6396(2) 0.35234(17) 0.0315 1.0000 Uani . U . . . . C9 C 0.4653(2) 0.57312(19) 0.36635(17) 0.0288 1.0000 Uani . U . . . . C10 C 0.3982(2) 0.5076(2) 0.37548(19) 0.0338 1.0000 Uani . U . . . . C11 C 0.3390(2) 0.5239(2) 0.37228(19) 0.0336 1.0000 Uani . U . . . . C12 C 0.3694(2) 0.6005(2) 0.36215(17) 0.0304 1.0000 Uani . U . . . . C13 C 0.3537(2) 0.7112(2) 0.34092(17) 0.0321 1.0000 Uani . U . . . . C14 C 0.3112(2) 0.7529(2) 0.33670(19) 0.0374 1.0000 Uani . U . . . . C15 C 0.3552(3) 0.8172(2) 0.31614(19) 0.0389 1.0000 Uani . U . . . . C16 C 0.4260(2) 0.8166(2) 0.30851(18) 0.0348 1.0000 Uani . U . . . . C17 C 0.70401(19) 0.81892(19) 0.3072(2) 0.0534 1.0000 Uani D U . . . . C18 C 0.5384(2) 0.5783(2) 0.36508(17) 0.0310 1.0000 Uani . U . . . . C19 C 0.3271(2) 0.6393(2) 0.35711(17) 0.0321 1.0000 Uani . U . . . . C20 C 0.4877(3) 0.8739(2) 0.28821(18) 0.0372 1.0000 Uani . U . . . . C21 C 0.7864(2) 0.85573(19) 0.3006(2) 0.0633 0.414(8) Uani D U P 3 1 . C22 C 0.8370(3) 0.9231(3) 0.3349(3) 0.0772 0.414(8) Uani D U P 3 1 . C23 C 0.9113(2) 0.9607(2) 0.3214(3) 0.0901 0.414(8) Uani D U P 3 1 . C24 C 0.9369(2) 0.9327(3) 0.2788(3) 0.0896 0.414(8) Uani D U P 3 1 . C25 C 0.8842(2) 0.8655(3) 0.2468(3) 0.0839 0.414(8) Uani D U P 3 1 . C26 C 0.8084(2) 0.8245(2) 0.2566(3) 0.0721 0.414(8) Uani D U P 3 1 . C27 C 0.9697(3) 1.0371(3) 0.3605(3) 0.1092 0.414(8) Uani D U P 3 1 . C28 C 0.9264(5) 1.0609(6) 0.3991(7) 0.1145 0.414(8) Uani D U P 3 1 . C29 C 1.0059(8) 1.0961(4) 0.3179(5) 0.1119 0.414(8) Uani D U P 3 1 . C30 C 1.0352(6) 1.0308(6) 0.4037(6) 0.1134 0.414(8) Uani D U P 3 1 . C31 C 0.9096(3) 0.8313(3) 0.1967(3) 0.0964 0.414(8) Uani D U P 3 1 . C32 C 0.9902(5) 0.8868(5) 0.1862(5) 0.1040 0.414(8) Uani D U P 3 1 . C33 C 0.9132(8) 0.7627(5) 0.2177(6) 0.1001 0.414(8) Uani D U P 3 1 . C34 C 0.8510(6) 0.8102(8) 0.1358(3) 0.0950 0.414(8) Uani D U P 3 1 . C221 C 0.78400(19) 0.86066(18) 0.2921(2) 0.0632 0.586(8) Uani D U P 3 2 . C222 C 0.8356(3) 0.9299(2) 0.3244(2) 0.0779 0.586(8) Uani D U P 3 2 . C223 C 0.9066(2) 0.96903(19) 0.3058(2) 0.0916 0.586(8) Uani D U P 3 2 . C224 C 0.9280(2) 0.9420(2) 0.2596(3) 0.0999 0.586(8) Uani D U P 3 2 . C225 C 0.8743(2) 0.8731(2) 0.2296(2) 0.0985 0.586(8) Uani D U P 3 2 . C226 C 0.8011(2) 0.8314(2) 0.2438(3) 0.0759 0.586(8) Uani D U P 3 2 . C227 C 0.9657(3) 1.0461(2) 0.3424(3) 0.1082 0.586(8) Uani D U P 3 2 . C228 C 0.9264(4) 1.0945(3) 0.3429(6) 0.1102 0.586(8) Uani D U P 3 2 . C229 C 1.0367(4) 1.0846(4) 0.3122(4) 0.1153 0.586(8) Uani D U P 3 2 . C230 C 0.9936(5) 1.0368(5) 0.4088(3) 0.1153 0.586(8) Uani D U P 3 2 . C231 C 0.8946(3) 0.8401(3) 0.1747(3) 0.1221 0.586(8) Uani D U P 3 2 . C232 C 0.9038(8) 0.8879(6) 0.1215(4) 0.1312 0.586(8) Uani D U P 3 2 . C233 C 0.9708(5) 0.8370(7) 0.1962(5) 0.1272 0.586(8) Uani D U P 3 2 . C234 C 0.8293(5) 0.7623(5) 0.1515(5) 0.1303 0.586(8) Uani D U P 3 2 . C35 C 0.2474(2) 0.6016(2) 0.37224(19) 0.0345 1.0000 Uani . U . . . . C36 C 0.2378(2) 0.5772(2) 0.4292(2) 0.0391 1.0000 Uani . U . . . . C37 C 0.1645(2) 0.5421(3) 0.4444(2) 0.0452 1.0000 Uani D U . . . . C38 C 0.1007(2) 0.5334(3) 0.4004(2) 0.0470 1.0000 Uani . U . . . . C39 C 0.1081(2) 0.5577(3) 0.3426(2) 0.0450 1.0000 Uani D U . . . . C40 C 0.1826(2) 0.5908(2) 0.3289(2) 0.0386 1.0000 Uani . U . . . . C41 C 0.1521(3) 0.5149(3) 0.5075(2) 0.0543 1.0000 Uani D U . . . . C42 C 0.2257(3) 0.5210(4) 0.5472(3) 0.0659 1.0000 Uani D U . . . . C43 C 0.0886(4) 0.4338(3) 0.4987(3) 0.0667 1.0000 Uani D U . . . . C44 C 0.1253(3) 0.5623(4) 0.5400(3) 0.0634 1.0000 Uani D U . . . . C45 C 0.0353(3) 0.5468(3) 0.2971(3) 0.0542 1.0000 Uani D U . . . . C46 C -0.0210(3) 0.4646(4) 0.2808(4) 0.0762 1.0000 Uani D U . . . . C47 C -0.0068(3) 0.5816(3) 0.3261(3) 0.0633 1.0000 Uani D U . . . . C48 C 0.0544(4) 0.5810(5) 0.2376(3) 0.0815 1.0000 Uani D U . . . . C49 C 0.5164(3) 0.7399(3) 0.4812(2) 0.0534 1.0000 Uani D U . . . . Zn2 Zn 0.48606(3) 1.33390(3) 0.15087(2) 0.0374 1.0000 Uani . U . . . . N5 N 0.4348(3) 1.2660(2) 0.21573(17) 0.0447 1.0000 Uani . U . . . . N6 N 0.4509(2) 1.40505(19) 0.18130(15) 0.0365 1.0000 Uani . U . . . . N7 N 0.5627(2) 1.4167(2) 0.10712(15) 0.0388 1.0000 Uani . U . . . . N8 N 0.5477(3) 1.2779(2) 0.14260(17) 0.0456 1.0000 Uani . U . . . . O2 O 0.3917(3) 1.2755(2) 0.07698(18) 0.0663 1.0000 Uani D U . 2 . . C51 C 0.4359(3) 1.2021(3) 0.2276(2) 0.0480 1.0000 Uani . U . . . . C52 C 0.3822(3) 1.1631(3) 0.2661(2) 0.0536 1.0000 Uani . U . . . . C53 C 0.3472(3) 1.2033(3) 0.2763(2) 0.0535 1.0000 Uani . U . . . . C54 C 0.3802(3) 1.2681(3) 0.2451(2) 0.0450 1.0000 Uani . U . . . . C55 C 0.3952(3) 1.3893(2) 0.21572(19) 0.0382 1.0000 Uani . U . . . . C56 C 0.3820(3) 1.4520(2) 0.2227(2) 0.0431 1.0000 Uani . U . . . . C57 C 0.4299(3) 1.5040(2) 0.1926(2) 0.0420 1.0000 Uani . U . . . . C58 C 0.4734(3) 1.4756(2) 0.16615(18) 0.0375 1.0000 Uani . U . . . . C59 C 0.5703(2) 1.4855(2) 0.10279(17) 0.0357 1.0000 Uani . U . . . . C60 C 0.6280(3) 1.5253(3) 0.0672(2) 0.0440 1.0000 Uani . U . . . . C61 C 0.6536(3) 1.4793(3) 0.0498(2) 0.0455 1.0000 Uani . U . . . . C62 C 0.6140(3) 1.4122(2) 0.07571(18) 0.0393 1.0000 Uani . U . . . . C63 C 0.6018(3) 1.2925(3) 0.1062(2) 0.0489 1.0000 Uani . U . . . . C64 C 0.6215(4) 1.2341(4) 0.1061(3) 0.0689 1.0000 Uani . U . . . . C65 C 0.5826(4) 1.1865(4) 0.1433(3) 0.0694 1.0000 Uani . U . . . . C66 C 0.5353(4) 1.2132(3) 0.1659(2) 0.0547 1.0000 Uani . U . . . . C67 C 0.3597(3) 1.3246(2) 0.2444(2) 0.0415 1.0000 Uani . U . . . . C68 C 0.5283(2) 1.5132(2) 0.13001(17) 0.0359 1.0000 Uani . U . . . . C69 C 0.6303(2) 1.3533(3) 0.07270(13) 0.0449 1.0000 Uani D U . . . . C70 C 0.4838(4) 1.1781(3) 0.2053(2) 0.0521 1.0000 Uani . U . . . . C71 C 0.2976(3) 1.3177(2) 0.2780(2) 0.0388 1.0000 Uani . U . . . . C72 C 0.3067(2) 1.3112(2) 0.3407(2) 0.0372 1.0000 Uani . U . . . . C73 C 0.2500(2) 1.3058(2) 0.3725(2) 0.0390 1.0000 Uani D U . . . . C74 C 0.1842(3) 1.3081(2) 0.3408(2) 0.0446 1.0000 Uani . U . . . . C75 C 0.1745(3) 1.3169(3) 0.2786(3) 0.0497 1.0000 Uani D U . . . . C76 C 0.2311(3) 1.3200(2) 0.2470(2) 0.0454 1.0000 Uani . U . . . . C77 C 0.2585(3) 1.2981(3) 0.4415(2) 0.0491 1.0000 Uani D U . . . . C78 C 0.3373(4) 1.3038(4) 0.4712(3) 0.0612 1.0000 Uani D U . . . . C79 C 0.1961(4) 1.2241(4) 0.4528(3) 0.0724 1.0000 Uani D U . . . . C80 C 0.2524(4) 1.3616(3) 0.4749(3) 0.0635 1.0000 Uani D U . . . . C81 C 0.1041(3) 1.3234(3) 0.2443(3) 0.0657 1.0000 Uani D U . . . . C82 C 0.0606(5) 1.2636(5) 0.1905(4) 0.0972 1.0000 Uani D U . . . . C83 C 0.0459(4) 1.3145(5) 0.2855(4) 0.0876 1.0000 Uani D U . . . . C84 C 0.1340(4) 1.4009(4) 0.2233(4) 0.0814 1.0000 Uani D U . . . . C85 C 0.6866(3) 1.3555(6) 0.03424(15) 0.0488 0.364(9) Uani D U P 4 1 . C86 C 0.7541(5) 1.3526(9) 0.06079(19) 0.0546 0.364(9) Uani D U P 4 1 . C87 C 0.8028(4) 1.3469(6) 0.0253(3) 0.0609 0.364(9) Uani D U P 4 1 . C88 C 0.7870(6) 1.3534(10) -0.0370(3) 0.0582 0.364(9) Uani D U P 4 1 . C89 C 0.7202(5) 1.3554(7) -0.0660(2) 0.0549 0.364(9) Uani D U P 4 1 . C90 C 0.6692(6) 1.3543(11) -0.0295(2) 0.0510 0.364(9) Uani D U P 4 1 . C91 C 0.8749(4) 1.3400(6) 0.0549(3) 0.0730 0.364(9) Uani D U P 4 1 . C92 C 0.8523(7) 1.2752(8) 0.0932(6) 0.0781 0.364(9) Uani D U P 4 1 . C93 C 0.9145(7) 1.3284(10) 0.0059(4) 0.0755 0.364(9) Uani D U P 4 1 . C94 C 0.9336(5) 1.4090(8) 0.0968(6) 0.0810 0.364(9) Uani D U P 4 1 . C95 C 0.7062(5) 1.3654(6) -0.1349(3) 0.0671 0.364(9) Uani D U P 4 1 . C96 C 0.7385(9) 1.3265(9) -0.1706(4) 0.0688 0.364(9) Uani D U P 4 1 . C97 C 0.7462(8) 1.4463(7) -0.1448(6) 0.0760 0.364(9) Uani D U P 4 1 . C98 C 0.6194(6) 1.3338(9) -0.1614(3) 0.0670 0.364(9) Uani D U P 4 1 . C285 C 0.6877(2) 1.3587(4) 0.03407(11) 0.0483 0.636(9) Uani D U P 4 2 . C286 C 0.7640(2) 1.3771(5) 0.06127(14) 0.0556 0.636(9) Uani D U P 4 2 . C287 C 0.8162(2) 1.3767(4) 0.02682(16) 0.0620 0.636(9) Uani D U P 4 2 . C288 C 0.7915(3) 1.3639(6) -0.03672(18) 0.0584 0.636(9) Uani D U P 4 2 . C289 C 0.7176(3) 1.3505(4) -0.06632(14) 0.0564 0.636(9) Uani D U P 4 2 . C290 C 0.6670(3) 1.3503(7) -0.02983(14) 0.0503 0.636(9) Uani D U P 4 2 . C291 C 0.8997(2) 1.3950(4) 0.0577(2) 0.0819 0.636(9) Uani D U P 4 2 . C292 C 0.8988(4) 1.3448(6) 0.1075(4) 0.0919 0.636(9) Uani D U P 4 2 . C293 C 0.9430(3) 1.3853(6) 0.0107(3) 0.0913 0.636(9) Uani D U P 4 2 . C294 C 0.9449(4) 1.4740(5) 0.0871(4) 0.0926 0.636(9) Uani D U P 4 2 . C295 C 0.6944(3) 1.3421(4) -0.13713(17) 0.0741 0.636(9) Uani D U P 4 2 . C296 C 0.7201(6) 1.2920(6) -0.1654(3) 0.0823 0.636(9) Uani D U P 4 2 . C297 C 0.7326(5) 1.4164(5) -0.1621(3) 0.0868 0.636(9) Uani D U P 4 2 . C298 C 0.6062(4) 1.3093(6) -0.1578(2) 0.0805 0.636(9) Uani D U P 4 2 . C99 C 0.3569(15) 1.1999(5) 0.0640(13) 0.0862 0.295(16) Uani D U P 2 1 . C100 C 0.3432(5) 1.3034(6) 0.0511(4) 0.0791 0.705(16) Uani D U P 2 2 . C101 C 0.5476(2) 0.5117(2) 0.37902(19) 0.0323 1.0000 Uani . U . . . . C102 C 0.5542(2) 0.4932(2) 0.4396(2) 0.0403 1.0000 Uani . U . . . . C103 C 0.5606(3) 0.4305(3) 0.4518(2) 0.0470 1.0000 Uani . U . . . . C104 C 0.5591(3) 0.3856(2) 0.4052(3) 0.0498 1.0000 Uani . U . . . . C105 C 0.5539(3) 0.4040(3) 0.3465(3) 0.0546 1.0000 Uani . U . . . . C106 C 0.5489(3) 0.4678(3) 0.3326(2) 0.0455 1.0000 Uani . U . . . . C107 C 0.4773(3) 0.9351(2) 0.2696(2) 0.0439 1.0000 Uani . U . . . . C108 C 0.4752(3) 0.9898(3) 0.2546(2) 0.0490 1.0000 Uani . U . . . . C109 C 0.4751(3) 1.0528(3) 0.2375(2) 0.0539 1.0000 Uani . U . . . . C110 C 0.4786(4) 1.1104(3) 0.2233(2) 0.0549 1.0000 Uani . U . . . . C111 C 0.5455(2) 1.5903(2) 0.12145(18) 0.0369 1.0000 Uani . U . . . . C112 C 0.5784(3) 1.6440(3) 0.1714(2) 0.0500 1.0000 Uani . U . . . . C113 C 0.5925(4) 1.7146(3) 0.1627(3) 0.0632 1.0000 Uani . U . . . . C114 C 0.5738(4) 1.7338(3) 0.1054(3) 0.0588 1.0000 Uani . U . . . . C115 C 0.5404(3) 1.6806(3) 0.0558(2) 0.0515 1.0000 Uani . U . . . . C116 C 0.5266(3) 1.6099(2) 0.0635(2) 0.0436 1.0000 Uani . U . . . . C121 C 0.2601(3) 0.8898(3) 0.4360(3) 0.0550 1.0000 Uani . U . . . . N122 N 0.2569(2) 0.9007(2) 0.3769(2) 0.0521 1.0000 Uani . U . . . . C123 C 0.1974(3) 0.8526(3) 0.3344(3) 0.0585 1.0000 Uani . U . . . . C124 C 0.1370(4) 0.7913(4) 0.3513(4) 0.0859 1.0000 Uani . U . . . . C125 C 0.1390(4) 0.7804(4) 0.4113(4) 0.0898 1.0000 Uani . U . . . . C126 C 0.2012(4) 0.8288(3) 0.4577(3) 0.0709 1.0000 Uani . U . . . . C127 C 0.2076(4) 0.8202(4) 0.5215(4) 0.0808 1.0000 Uani . U . . . . C128 C 0.2681(4) 0.8679(4) 0.5617(3) 0.0741 1.0000 Uani . U . . . . C129 C 0.3315(4) 0.9317(3) 0.5438(3) 0.0606 1.0000 Uani . U . . . . C130 C 0.3969(4) 0.9821(4) 0.5841(3) 0.0675 1.0000 Uani . U . . . . C131 C 0.4554(4) 1.0384(3) 0.5636(3) 0.0644 1.0000 Uani . U . . . . C132 C 0.4469(3) 1.0469(3) 0.4994(2) 0.0517 1.0000 Uani . U . . . . N133 N 0.3834(2) 0.9988(2) 0.46003(18) 0.0470 1.0000 Uani . U . . . . C134 C 0.3267(3) 0.9420(3) 0.4808(2) 0.0522 1.0000 Uani . U . . . . C135 C 0.1995(3) 0.8656(3) 0.2698(3) 0.0640 1.0000 Uani . U . . . . C136 C 0.2623(4) 0.9279(3) 0.2532(3) 0.0649 1.0000 Uani . U . . . . C137 C 0.2693(5) 0.9380(4) 0.1951(3) 0.0827 1.0000 Uani . U . . . . C138 C 0.2159(6) 0.8876(5) 0.1463(3) 0.1499 1.0000 Uani D U . . . . C139 C 0.1555(7) 0.8274(6) 0.1611(4) 0.1383 1.0000 Uani . U . . . . C140 C 0.1467(5) 0.8169(5) 0.2215(4) 0.1102 1.0000 Uani . U . . . . C141 C 0.5059(3) 1.1076(3) 0.4740(2) 0.0511 1.0000 Uani . U . . . . C142 C 0.5763(3) 1.1598(3) 0.5105(3) 0.0554 1.0000 Uani . U . . . . C143 C 0.6305(3) 1.2168(3) 0.4856(3) 0.0623 1.0000 Uani . U . . . . C144 C 0.6171(3) 1.2250(3) 0.4245(3) 0.0631 1.0000 Uani D U . . . . C145 C 0.5471(4) 1.1732(3) 0.3871(3) 0.0672 1.0000 Uani . U . . . . C146 C 0.4929(4) 1.1159(3) 0.4118(3) 0.0636 1.0000 Uani . U . . . . C147 C 0.6795(4) 1.0247(4) 0.1295(3) 0.0953 0.510(8) Uani D U P 1 1 . C148 C 0.7493(4) 1.0759(3) 0.1587(3) 0.0883 0.510(8) Uani D U P 1 1 . C149 C 0.8126(5) 1.0646(4) 0.1656(4) 0.0971 0.510(8) Uani D U P 1 1 . C150 C 0.8027(6) 0.9984(4) 0.1404(4) 0.1082 0.510(8) Uani D U P 1 1 . C151 C 0.7303(6) 0.9455(4) 0.1099(4) 0.1145 0.510(8) Uani D U P 1 1 . C152 C 0.6698(5) 0.9605(3) 0.1046(3) 0.1114 0.510(8) Uani D U P 1 1 . O153 O 0.6736(3) 1.2879(4) 0.4091(3) 0.0581 0.510(8) Uani D U P 1 1 . C154 C 0.6726(5) 1.3056(4) 0.3486(3) 0.0570 0.510(8) Uani D U P 1 1 . C155 C 0.6925(4) 1.2577(4) 0.3094(3) 0.0557 0.510(8) Uani D U P 1 1 . C156 C 0.7793(4) 1.2833(5) 0.3358(4) 0.0663 0.510(8) Uani D U P 1 1 . C157 C 0.8044(5) 1.2329(5) 0.3055(4) 0.0652 0.510(8) Uani D U P 1 1 . C158 C 0.8242(6) 1.2596(4) 0.2434(4) 0.0691 0.510(8) Uani D U P 1 1 . C159 C 0.8307(5) 1.1966(5) 0.2122(4) 0.0789 0.510(8) Uani D U P 1 1 . O160 O 0.7581(4) 1.1380(4) 0.1883(4) 0.0842 0.510(8) Uani D U P 1 1 . O161 O 0.2260(10) 0.8992(8) 0.0879(4) 0.1566 0.510(8) Uani D U P 1 1 . C162 C 0.2413(8) 0.8541(10) 0.0522(5) 0.1626 0.510(8) Uani D U P 1 1 . C163 C 0.3233(10) 0.8627(12) 0.0754(7) 0.1699 0.510(8) Uani D U P 1 1 . C164 C 0.3672(9) 0.8994(12) 0.0244(7) 0.1615 0.510(8) Uani D U P 1 1 . C165 C 0.4534(7) 0.9190(9) 0.0453(10) 0.1666 0.510(8) Uani D U P 1 1 . C166 C 0.4608(7) 0.8484(9) 0.0421(8) 0.1590 0.510(8) Uani D U P 1 1 . C167 C 0.5361(6) 0.8675(9) 0.0890(7) 0.1556 0.510(8) Uani D U P 1 1 . O168 O 0.6019(6) 0.9130(5) 0.0668(4) 0.1263 0.510(8) Uani D U P 1 1 . C247 C 0.6552(8) 1.0213(5) 0.1303(4) 0.1659 0.490(8) Uani D U P 1 2 . C248 C 0.7293(8) 1.0586(5) 0.1603(4) 0.1717 0.490(8) Uani D U P 1 2 . C249 C 0.7841(8) 1.0406(7) 0.1490(5) 0.1728 0.490(8) Uani D U P 1 2 . C250 C 0.7607(10) 0.9807(7) 0.1073(6) 0.1752 0.490(8) Uani D U P 1 2 . C251 C 0.6838(10) 0.9415(6) 0.0769(5) 0.1728 0.490(8) Uani D U P 1 2 . C252 C 0.6321(8) 0.9625(5) 0.0904(4) 0.1687 0.490(8) Uani D U P 1 2 . O253 O 0.6722(5) 1.2762(6) 0.3965(4) 0.0914 0.490(8) Uani D U P 1 2 . C254 C 0.6591(8) 1.2803(10) 0.3329(5) 0.1180 0.490(8) Uani D U P 1 2 . C255 C 0.7359(11) 1.3210(7) 0.3099(8) 0.1359 0.490(8) Uani D U P 1 2 . C256 C 0.7732(12) 1.2703(13) 0.3208(7) 0.1502 0.490(8) Uani D U P 1 2 . C257 C 0.7633(10) 1.2298(13) 0.2589(11) 0.1711 0.490(8) Uani D U P 1 2 . C258 C 0.8437(9) 1.2419(11) 0.2501(12) 0.1732 0.490(8) Uani D U P 1 2 . C259 C 0.8240(13) 1.1833(8) 0.1975(11) 0.1828 0.490(8) Uani D U P 1 2 . O260 O 0.7539(8) 1.1209(8) 0.1977(6) 0.1735 0.490(8) Uani D U P 1 2 . O261 O 0.2296(8) 0.9025(6) 0.0885(4) 0.1632 0.490(8) Uani D U P 1 2 . C262 C 0.1875(8) 0.8507(15) 0.0370(5) 0.1678 0.490(8) Uani D U P 1 2 . C263 C 0.2379(9) 0.8588(14) -0.0109(5) 0.1737 0.490(8) Uani D U P 1 2 . C264 C 0.3215(9) 0.9086(9) 0.0245(7) 0.1842 0.490(8) Uani D U P 1 2 . C265 C 0.3754(10) 0.8799(15) 0.0071(6) 0.1908 0.490(8) Uani D U P 1 2 . C266 C 0.4165(9) 0.8640(9) 0.0659(9) 0.1824 0.490(8) Uani D U P 1 2 . C267 C 0.4974(8) 0.9320(9) 0.0806(11) 0.1724 0.490(8) Uani D U P 1 2 . O268 O 0.5551(9) 0.9164(7) 0.0688(7) 0.1735 0.490(8) Uani D U P 1 2 . C301 C 0.7466(5) 0.5106(6) 0.2064(4) 0.1011 1.0000 Uani . U . . . . Cl302 Cl 0.7363(3) 0.5685(4) 0.2523(2) 0.2208 1.0000 Uani . U . . . . Cl303 Cl 0.83012(18) 0.5539(2) 0.17391(15) 0.1386 1.0000 Uani . U . . . . Cl304 Cl 0.7547(3) 0.4376(3) 0.2394(2) 0.1792 1.0000 Uani . U . . . . C305 C 0.9182(7) 0.7504(6) 0.4369(6) 0.1236 1.0000 Uani . U . . . . Cl306 Cl 0.9387(3) 0.8364(2) 0.4100(3) 0.1953 1.0000 Uani . U . . . . Cl307 Cl 0.9092(2) 0.6921(2) 0.37968(17) 0.1484 1.0000 Uani . U . . . . Cl308 Cl 0.9809(3) 0.7600(2) 0.50236(18) 0.1519 1.0000 Uani . U . . . . H11 H 0.5936 0.8296 0.4478 0.0527 1.0000 Uiso R . . . . . H21 H 0.6205 0.9800 0.2489 0.0590 1.0000 Uiso R . . . . . H22 H 0.3630 1.2985 0.0577 0.0742 0.295(16) Uiso R . P 2 1 . H23 H 0.3844 1.2296 0.0610 0.0742 0.705(16) Uiso R . P 2 2 . H31 H 0.7275 0.9490 0.2560 0.0520 1.0000 Uiso R . . . . . H61 H 0.7752 0.7304 0.3347 0.0460 1.0000 Uiso R . . . . . H71 H 0.6903 0.6060 0.3609 0.0420 1.0000 Uiso R . . . . . H101 H 0.3958 0.4624 0.3833 0.0369 1.0000 Uiso R . . . . . H111 H 0.2882 0.4924 0.3751 0.0371 1.0000 Uiso R . . . . . H141 H 0.2629 0.7369 0.3460 0.0412 1.0000 Uiso R . . . . . H151 H 0.3429 0.8551 0.3091 0.0421 1.0000 Uiso R . . . . . H221 H 0.8200 0.9348 0.3680 0.0850 0.414(8) Uiso R . P 3 1 . H241 H 0.9890 0.9592 0.2750 0.1151 0.414(8) Uiso R . P 3 1 . H261 H 0.7724 0.7863 0.2274 0.0831 0.414(8) Uiso R . P 3 1 . H281 H 0.9619 1.1066 0.4222 0.1377 0.414(8) Uiso R . P 3 1 . H282 H 0.8861 1.0657 0.3729 0.1377 0.414(8) Uiso R . P 3 1 . H283 H 0.9047 1.0252 0.4262 0.1377 0.414(8) Uiso R . P 3 1 . H291 H 1.0406 1.1415 0.3417 0.1344 0.414(8) Uiso R . P 3 1 . H292 H 1.0334 1.0823 0.2941 0.1344 0.414(8) Uiso R . P 3 1 . H293 H 0.9657 1.1010 0.2915 0.1344 0.414(8) Uiso R . P 3 1 . H301 H 1.0697 1.0768 0.4267 0.1364 0.414(8) Uiso R . P 3 1 . H302 H 1.0629 1.0168 0.3801 0.1364 0.414(8) Uiso R . P 3 1 . H303 H 1.0137 0.9950 0.4308 0.1364 0.414(8) Uiso R . P 3 1 . H321 H 1.0088 0.8676 0.1579 0.2178 0.414(8) Uiso R . P 3 1 . H322 H 1.0316 0.9152 0.2196 0.2178 0.414(8) Uiso R . P 3 1 . H323 H 0.9706 0.9168 0.1663 0.2178 0.414(8) Uiso R . P 3 1 . H331 H 0.9323 0.7449 0.1887 0.2006 0.414(8) Uiso R . P 3 1 . H332 H 0.9545 0.7907 0.2513 0.2006 0.414(8) Uiso R . P 3 1 . H333 H 0.8732 0.7226 0.2321 0.2006 0.414(8) Uiso R . P 3 1 . H341 H 0.8713 0.7924 0.1080 0.1843 0.414(8) Uiso R . P 3 1 . H342 H 0.8309 0.8397 0.1158 0.1843 0.414(8) Uiso R . P 3 1 . H343 H 0.8106 0.7701 0.1498 0.1843 0.414(8) Uiso R . P 3 1 . H2221 H 0.8235 0.9498 0.3571 0.0912 0.586(8) Uiso R . P 3 2 . H2241 H 0.9717 0.9710 0.2420 0.1695 0.586(8) Uiso R . P 3 2 . H2261 H 0.7664 0.7813 0.2300 0.1096 0.586(8) Uiso R . P 3 2 . H2281 H 0.9642 1.1416 0.3624 0.1757 0.586(8) Uiso R . P 3 2 . H2282 H 0.9055 1.0989 0.3023 0.1757 0.586(8) Uiso R . P 3 2 . H2283 H 0.8857 1.0737 0.3653 0.1757 0.586(8) Uiso R . P 3 2 . H2291 H 1.0733 1.1318 0.3322 0.2493 0.586(8) Uiso R . P 3 2 . H2292 H 1.0618 1.0552 0.3113 0.2493 0.586(8) Uiso R . P 3 2 . H2293 H 1.0163 1.0889 0.2715 0.2493 0.586(8) Uiso R . P 3 2 . H2301 H 1.0306 1.0845 0.4275 0.2628 0.586(8) Uiso R . P 3 2 . H2302 H 1.0186 1.0072 0.4083 0.2628 0.586(8) Uiso R . P 3 2 . H2303 H 0.9533 1.0157 0.4315 0.2628 0.586(8) Uiso R . P 3 2 . H2321 H 0.9132 0.8662 0.0882 0.3632 0.586(8) Uiso R . P 3 2 . H2322 H 0.9482 0.9335 0.1367 0.3632 0.586(8) Uiso R . P 3 2 . H2323 H 0.8600 0.8954 0.1078 0.3632 0.586(8) Uiso R . P 3 2 . H2331 H 0.9795 0.8161 0.1620 0.3489 0.586(8) Uiso R . P 3 2 . H2332 H 1.0154 0.8824 0.2117 0.3489 0.586(8) Uiso R . P 3 2 . H2333 H 0.9613 0.8047 0.2273 0.3489 0.586(8) Uiso R . P 3 2 . H2341 H 0.8398 0.7422 0.1179 0.3286 0.586(8) Uiso R . P 3 2 . H2342 H 0.7852 0.7693 0.1380 0.3286 0.586(8) Uiso R . P 3 2 . H2343 H 0.8193 0.7298 0.1825 0.3286 0.586(8) Uiso R . P 3 2 . H361 H 0.2813 0.5849 0.4585 0.0440 1.0000 Uiso R . . . . . H381 H 0.0507 0.5107 0.4098 0.0519 1.0000 Uiso R . . . . . H401 H 0.1892 0.6058 0.2896 0.0462 1.0000 Uiso R . . . . . H421 H 0.2139 0.4984 0.5853 0.0919 1.0000 Uiso R . . . . . H422 H 0.2644 0.5728 0.5564 0.0920 1.0000 Uiso R . . . . . H423 H 0.2445 0.4937 0.5247 0.0919 1.0000 Uiso R . . . . . H431 H 0.1032 0.4058 0.4749 0.0839 1.0000 Uiso R . . . . . H432 H 0.0392 0.4288 0.4787 0.0839 1.0000 Uiso R . . . . . H433 H 0.0868 0.4178 0.5382 0.0840 1.0000 Uiso R . . . . . H441 H 0.0743 0.5534 0.5202 0.0921 1.0000 Uiso R . . . . . H442 H 0.1614 0.6125 0.5401 0.0920 1.0000 Uiso R . . . . . H443 H 0.1249 0.5502 0.5820 0.0919 1.0000 Uiso R . . . . . H461 H -0.0665 0.4609 0.2519 0.1082 1.0000 Uiso R . . . . . H462 H 0.0059 0.4431 0.2617 0.1082 1.0000 Uiso R . . . . . H463 H -0.0362 0.4430 0.3184 0.1081 1.0000 Uiso R . . . . . H471 H -0.0598 0.5592 0.3050 0.0872 1.0000 Uiso R . . . . . H472 H -0.0045 0.5724 0.3687 0.0867 1.0000 Uiso R . . . . . H473 H 0.0179 0.6334 0.3225 0.0871 1.0000 Uiso R . . . . . H481 H 0.0102 0.5619 0.2049 0.1119 1.0000 Uiso R . . . . . H482 H 0.0755 0.6329 0.2438 0.1120 1.0000 Uiso R . . . . . H483 H 0.0938 0.5716 0.2246 0.1119 1.0000 Uiso R . . . . . H491 H 0.5373 0.7672 0.5204 0.0638 1.0000 Uiso R . . . . . H492 H 0.4623 0.7254 0.4704 0.0638 1.0000 Uiso R . . . . . H493 H 0.5236 0.6977 0.4822 0.0638 1.0000 Uiso R . . . . . H521 H 0.3731 1.1180 0.2794 0.0562 1.0000 Uiso R . . . . . H531 H 0.3070 1.1906 0.2981 0.0608 1.0000 Uiso R . . . . . H561 H 0.3461 1.4534 0.2428 0.0512 1.0000 Uiso R . . . . . H571 H 0.4347 1.5501 0.1904 0.0452 1.0000 Uiso R . . . . . H601 H 0.6436 1.5733 0.0587 0.0450 1.0000 Uiso R . . . . . H611 H 0.6905 1.4891 0.0259 0.0461 1.0000 Uiso R . . . . . H641 H 0.6573 1.2318 0.0853 0.0671 1.0000 Uiso R . . . . . H651 H 0.5851 1.1437 0.1531 0.0820 1.0000 Uiso R . . . . . H721 H 0.3515 1.3110 0.3616 0.0454 1.0000 Uiso R . . . . . H741 H 0.1457 1.3040 0.3618 0.0490 1.0000 Uiso R . . . . . H761 H 0.2257 1.3259 0.2050 0.0530 1.0000 Uiso R . . . . . H781 H 0.3480 1.3145 0.5151 0.0882 1.0000 Uiso R . . . . . H782 H 0.3777 1.3424 0.4544 0.0880 1.0000 Uiso R . . . . . H783 H 0.3351 1.2574 0.4607 0.0880 1.0000 Uiso R . . . . . H791 H 0.1460 1.2203 0.4350 0.1151 1.0000 Uiso R . . . . . H792 H 0.1993 1.2198 0.4968 0.1150 1.0000 Uiso R . . . . . H793 H 0.2015 1.1852 0.4338 0.1149 1.0000 Uiso R . . . . . H801 H 0.2969 1.4072 0.4732 0.0828 1.0000 Uiso R . . . . . H802 H 0.2510 1.3532 0.5171 0.0830 1.0000 Uiso R . . . . . H803 H 0.2065 1.3630 0.4554 0.0832 1.0000 Uiso R . . . . . H821 H 0.0456 1.2152 0.2046 0.1410 1.0000 Uiso R . . . . . H822 H 0.0937 1.2717 0.1614 0.1411 1.0000 Uiso R . . . . . H823 H 0.0137 1.2649 0.1716 0.1410 1.0000 Uiso R . . . . . H831 H 0.0164 1.2623 0.2900 0.1330 1.0000 Uiso R . . . . . H832 H 0.0739 1.3408 0.3254 0.1332 1.0000 Uiso R . . . . . H833 H 0.0099 1.3315 0.2684 0.1331 1.0000 Uiso R . . . . . H841 H 0.0864 1.4043 0.1991 0.1060 1.0000 Uiso R . . . . . H842 H 0.1747 1.4103 0.1958 0.1059 1.0000 Uiso R . . . . . H843 H 0.1586 1.4402 0.2617 0.1060 1.0000 Uiso R . . . . . H861 H 0.7695 1.3607 0.1033 0.0680 0.364(9) Uiso R . P 4 1 . H881 H 0.8197 1.3508 -0.0608 0.0721 0.364(9) Uiso R . P 4 1 . H901 H 0.6198 1.3469 -0.0477 0.0640 0.364(9) Uiso R . P 4 1 . H921 H 0.8989 1.2746 0.1120 0.0900 0.364(9) Uiso R . P 4 1 . H922 H 0.8292 1.2845 0.1239 0.0900 0.364(9) Uiso R . P 4 1 . H923 H 0.8171 1.2291 0.0706 0.0900 0.364(9) Uiso R . P 4 1 . H931 H 0.9603 1.3272 0.0259 0.0870 0.364(9) Uiso R . P 4 1 . H932 H 0.9277 1.3658 -0.0209 0.0870 0.364(9) Uiso R . P 4 1 . H933 H 0.8796 1.2825 -0.0170 0.0870 0.364(9) Uiso R . P 4 1 . H941 H 0.9792 1.4067 0.1156 0.0892 0.364(9) Uiso R . P 4 1 . H942 H 0.9469 1.4469 0.0703 0.0892 0.364(9) Uiso R . P 4 1 . H943 H 0.9108 1.4190 0.1274 0.0892 0.364(9) Uiso R . P 4 1 . H961 H 0.7288 1.3329 -0.2129 0.0827 0.364(9) Uiso R . P 4 1 . H962 H 0.7930 1.3483 -0.1554 0.0827 0.364(9) Uiso R . P 4 1 . H963 H 0.7154 1.2756 -0.1658 0.0827 0.364(9) Uiso R . P 4 1 . H971 H 0.7366 1.4512 -0.1874 0.0857 0.364(9) Uiso R . P 4 1 . H972 H 0.8008 1.4687 -0.1294 0.0857 0.364(9) Uiso R . P 4 1 . H973 H 0.7241 1.4694 -0.1237 0.0857 0.364(9) Uiso R . P 4 1 . H981 H 0.6114 1.3402 -0.2038 0.0832 0.364(9) Uiso R . P 4 1 . H982 H 0.5968 1.3564 -0.1404 0.0832 0.364(9) Uiso R . P 4 1 . H983 H 0.5958 1.2830 -0.1565 0.0832 0.364(9) Uiso R . P 4 1 . H2861 H 0.7782 1.3837 0.1038 0.0680 0.636(9) Uiso R . P 4 2 . H2881 H 0.8271 1.3692 -0.0608 0.0712 0.636(9) Uiso R . P 4 2 . H2901 H 0.6199 1.3484 -0.0475 0.0640 0.636(9) Uiso R . P 4 2 . H2921 H 0.9517 1.3604 0.1260 0.0878 0.636(9) Uiso R . P 4 2 . H2922 H 0.8717 1.3482 0.1377 0.0878 0.636(9) Uiso R . P 4 2 . H2923 H 0.8755 1.2954 0.0900 0.0878 0.636(9) Uiso R . P 4 2 . H2931 H 0.9953 1.4004 0.0305 0.0852 0.636(9) Uiso R . P 4 2 . H2932 H 0.9422 1.4162 -0.0204 0.0852 0.636(9) Uiso R . P 4 2 . H2933 H 0.9198 1.3362 -0.0072 0.0852 0.636(9) Uiso R . P 4 2 . H2941 H 0.9973 1.4879 0.1059 0.0857 0.636(9) Uiso R . P 4 2 . H2942 H 0.9441 1.5052 0.0564 0.0857 0.636(9) Uiso R . P 4 2 . H2943 H 0.9180 1.4780 0.1172 0.0857 0.636(9) Uiso R . P 4 2 . H2961 H 0.7040 1.2857 -0.2088 0.0820 0.636(9) Uiso R . P 4 2 . H2962 H 0.7752 1.3132 -0.1550 0.0820 0.636(9) Uiso R . P 4 2 . H2963 H 0.6975 1.2457 -0.1498 0.0820 0.636(9) Uiso R . P 4 2 . H2971 H 0.7163 1.4085 -0.2054 0.0832 0.636(9) Uiso R . P 4 2 . H2972 H 0.7160 1.4480 -0.1460 0.0832 0.636(9) Uiso R . P 4 2 . H2973 H 0.7878 1.4382 -0.1516 0.0832 0.636(9) Uiso R . P 4 2 . H2981 H 0.5915 1.3028 -0.2013 0.0823 0.636(9) Uiso R . P 4 2 . H2982 H 0.5890 1.3405 -0.1417 0.0823 0.636(9) Uiso R . P 4 2 . H2983 H 0.5830 1.2632 -0.1422 0.0823 0.636(9) Uiso R . P 4 2 . H991 H 0.3136 1.1831 0.0308 0.1313 0.295(16) Uiso R . P 2 1 . H992 H 0.3992 1.1986 0.0505 0.1313 0.295(16) Uiso R . P 2 1 . H993 H 0.3432 1.1694 0.0961 0.1313 0.295(16) Uiso R . P 2 1 . H1001 H 0.3057 1.2682 0.0188 0.0733 0.705(16) Uiso R . P 2 2 . H1002 H 0.3708 1.3486 0.0352 0.0733 0.705(16) Uiso R . P 2 2 . H1003 H 0.3176 1.3100 0.0812 0.0733 0.705(16) Uiso R . P 2 2 . H1021 H 0.5533 0.5225 0.4705 0.0460 1.0000 Uiso R . . . . . H1031 H 0.5668 0.4192 0.4920 0.0571 1.0000 Uiso R . . . . . H1041 H 0.5603 0.3423 0.4127 0.0592 1.0000 Uiso R . . . . . H1051 H 0.5530 0.3743 0.3149 0.0589 1.0000 Uiso R . . . . . H1061 H 0.5482 0.4815 0.2931 0.0531 1.0000 Uiso R . . . . . H1121 H 0.5943 1.6346 0.2105 0.0562 1.0000 Uiso R . . . . . H1131 H 0.6099 1.7481 0.1972 0.0701 1.0000 Uiso R . . . . . H1141 H 0.5856 1.7823 0.1006 0.0702 1.0000 Uiso R . . . . . H1151 H 0.5275 1.6928 0.0168 0.0571 1.0000 Uiso R . . . . . H1161 H 0.5044 1.5743 0.0300 0.0471 1.0000 Uiso R . . . . . H1241 H 0.0920 0.7611 0.3222 0.0989 1.0000 Uiso R . . . . . H1251 H 0.1015 0.7375 0.4231 0.0969 1.0000 Uiso R . . . . . H1271 H 0.1672 0.7805 0.5348 0.0860 1.0000 Uiso R . . . . . H1281 H 0.2715 0.8603 0.6030 0.0861 1.0000 Uiso R . . . . . H1301 H 0.4020 0.9769 0.6260 0.0760 1.0000 Uiso R . . . . . H1311 H 0.5002 1.0715 0.5908 0.0731 1.0000 Uiso R . . . . . H1361 H 0.3020 0.9622 0.2834 0.0769 1.0000 Uiso R . . . . . H1371 H 0.3067 0.9824 0.1868 0.1023 1.0000 Uiso R . . . . . H1391 H 0.1201 0.7919 0.1296 0.1391 1.0000 Uiso R . . . . . H1401 H 0.1031 0.7777 0.2306 0.1241 1.0000 Uiso R . . . . . H1421 H 0.5862 1.1526 0.5514 0.0638 1.0000 Uiso R . . . . . H1431 H 0.6761 1.2531 0.5105 0.0751 1.0000 Uiso R . . . . . H1451 H 0.5397 1.1764 0.3453 0.0770 1.0000 Uiso R . . . . . H1461 H 0.4455 1.0837 0.3869 0.0749 1.0000 Uiso R . . . . . H1471 H 0.6353 1.0303 0.1269 0.1481 0.510(8) Uiso R . P 1 1 . H1491 H 0.8588 1.0984 0.1910 0.1490 0.510(8) Uiso R . P 1 1 . H1501 H 0.8455 0.9901 0.1446 0.1530 0.510(8) Uiso R . P 1 1 . H1511 H 0.7251 0.9031 0.0897 0.1590 0.510(8) Uiso R . P 1 1 . H1541 H 0.7136 1.3550 0.3474 0.1060 0.510(8) Uiso R . P 1 1 . H1542 H 0.6221 1.3033 0.3347 0.1060 0.510(8) Uiso R . P 1 1 . H1551 H 0.6624 1.2055 0.3125 0.1141 0.510(8) Uiso R . P 1 1 . H1552 H 0.6809 1.2677 0.2673 0.1141 0.510(8) Uiso R . P 1 1 . H1561 H 0.8084 1.3274 0.3172 0.1231 0.510(8) Uiso R . P 1 1 . H1562 H 0.7889 1.2945 0.3800 0.1231 0.510(8) Uiso R . P 1 1 . H1571 H 0.7602 1.1863 0.2896 0.1300 0.510(8) Uiso R . P 1 1 . H1572 H 0.8345 1.2276 0.3425 0.1300 0.510(8) Uiso R . P 1 1 . H1581 H 0.8101 1.2889 0.2157 0.1348 0.510(8) Uiso R . P 1 1 . H1582 H 0.8794 1.2852 0.2607 0.1351 0.510(8) Uiso R . P 1 1 . H1591 H 0.8585 1.2142 0.1801 0.0957 0.510(8) Uiso R . P 1 1 . H1592 H 0.8582 1.1800 0.2418 0.0957 0.510(8) Uiso R . P 1 1 . H1621 H 0.2430 0.8665 0.0113 0.1941 0.510(8) Uiso R . P 1 1 . H1622 H 0.2049 0.8040 0.0516 0.1941 0.510(8) Uiso R . P 1 1 . H1631 H 0.3492 0.8971 0.1109 0.2048 0.510(8) Uiso R . P 1 1 . H1632 H 0.3234 0.8180 0.0840 0.2048 0.510(8) Uiso R . P 1 1 . H1641 H 0.3564 0.9384 0.0140 0.1964 0.510(8) Uiso R . P 1 1 . H1642 H 0.3425 0.8614 -0.0085 0.1964 0.510(8) Uiso R . P 1 1 . H1651 H 0.4756 0.9459 0.0132 0.2012 0.510(8) Uiso R . P 1 1 . H1652 H 0.4769 0.9494 0.0831 0.2012 0.510(8) Uiso R . P 1 1 . H1661 H 0.4650 0.8302 0.0043 0.1967 0.510(8) Uiso R . P 1 1 . H1662 H 0.4234 0.8094 0.0596 0.1967 0.510(8) Uiso R . P 1 1 . H1671 H 0.5359 0.8925 0.1249 0.1869 0.510(8) Uiso R . P 1 1 . H1672 H 0.5376 0.8237 0.0989 0.1869 0.510(8) Uiso R . P 1 1 . H2471 H 0.6205 1.0386 0.1350 0.1621 0.490(8) Uiso R . P 1 2 . H2491 H 0.8365 1.0734 0.1677 0.1694 0.490(8) Uiso R . P 1 2 . H2501 H 0.7953 0.9633 0.1019 0.1651 0.490(8) Uiso R . P 1 2 . H2511 H 0.6665 0.8996 0.0502 0.1679 0.490(8) Uiso R . P 1 2 . H2541 H 0.6311 1.3085 0.3282 0.1160 0.490(8) Uiso R . P 1 2 . H2542 H 0.6237 1.2300 0.3170 0.1160 0.490(8) Uiso R . P 1 2 . H2551 H 0.7145 1.3246 0.2680 0.1271 0.490(8) Uiso R . P 1 2 . H2552 H 0.7810 1.3674 0.3262 0.1270 0.490(8) Uiso R . P 1 2 . H2561 H 0.8273 1.2989 0.3372 0.1775 0.490(8) Uiso R . P 1 2 . H2562 H 0.7496 1.2362 0.3486 0.1775 0.490(8) Uiso R . P 1 2 . H2571 H 0.7384 1.2464 0.2271 0.2019 0.490(8) Uiso R . P 1 2 . H2572 H 0.7320 1.1788 0.2601 0.2019 0.490(8) Uiso R . P 1 2 . H2581 H 0.8703 1.2895 0.2374 0.2039 0.490(8) Uiso R . P 1 2 . H2582 H 0.8748 1.2373 0.2856 0.2039 0.490(8) Uiso R . P 1 2 . H2591 H 0.8164 1.2014 0.1593 0.2153 0.490(8) Uiso R . P 1 2 . H2592 H 0.8660 1.1724 0.2003 0.2153 0.490(8) Uiso R . P 1 2 . H2621 H 0.1441 0.8566 0.0180 0.2012 0.490(8) Uiso R . P 1 2 . H2622 H 0.1698 0.8029 0.0496 0.2012 0.490(8) Uiso R . P 1 2 . H2631 H 0.2278 0.8885 -0.0407 0.1640 0.490(8) Uiso R . P 1 2 . H2632 H 0.2290 0.8131 -0.0318 0.1640 0.490(8) Uiso R . P 1 2 . H2641 H 0.3359 0.9587 0.0205 0.2204 0.490(8) Uiso R . P 1 2 . H2642 H 0.3139 0.8982 0.0650 0.2204 0.490(8) Uiso R . P 1 2 . H2651 H 0.4121 0.9199 -0.0100 0.2308 0.490(8) Uiso R . P 1 2 . H2652 H 0.3528 0.8371 -0.0210 0.2308 0.490(8) Uiso R . P 1 2 . H2661 H 0.4004 0.8743 0.1010 0.2186 0.490(8) Uiso R . P 1 2 . H2662 H 0.4137 0.8170 0.0665 0.2186 0.490(8) Uiso R . P 1 2 . H2671 H 0.4811 0.9599 0.0527 0.1700 0.490(8) Uiso R . P 1 2 . H2672 H 0.5207 0.9599 0.1208 0.1700 0.490(8) Uiso R . P 1 2 . H3011 H 0.6998 0.4907 0.1741 0.1592 1.0000 Uiso R . . . . . H3051 H 0.8653 0.7302 0.4461 0.2242 1.0000 Uiso R . . . . . 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 0.0284(3) 0.0260(3) 0.0338(3) 0.00648(19) 0.01136(19) 0.01369(19) N1 0.0356(13) 0.0282(13) 0.0368(15) 0.0068(11) 0.0159(12) 0.0153(11) N2 0.0254(12) 0.0291(13) 0.0407(16) 0.0032(12) 0.0087(12) 0.0116(10) N3 0.0244(12) 0.0281(11) 0.0423(16) 0.0060(12) 0.0121(12) 0.0144(10) N4 0.0334(13) 0.0313(14) 0.0386(16) 0.0099(12) 0.0146(12) 0.0186(12) O1 0.0579(18) 0.0406(15) 0.0354(12) 0.0029(10) 0.0097(12) 0.0173(13) C1 0.0491(17) 0.0289(16) 0.0391(19) 0.0093(14) 0.0183(16) 0.0202(14) C2 0.061(2) 0.0360(19) 0.056(3) 0.0185(18) 0.033(2) 0.0252(18) C3 0.054(2) 0.0312(18) 0.061(3) 0.0142(17) 0.030(2) 0.0176(17) C4 0.0342(15) 0.0271(16) 0.044(2) 0.0046(14) 0.0148(15) 0.0103(13) C5 0.0285(15) 0.0317(15) 0.047(2) 0.0024(14) 0.0134(15) 0.0130(12) C6 0.0257(16) 0.0393(18) 0.061(3) 0.0075(17) 0.0134(16) 0.0150(14) C7 0.0308(16) 0.0384(17) 0.049(2) 0.0095(16) 0.0120(16) 0.0195(14) C8 0.0296(14) 0.0324(15) 0.0366(18) 0.0048(14) 0.0101(14) 0.0168(12) C9 0.0274(13) 0.0265(14) 0.0346(17) 0.0043(13) 0.0091(13) 0.0136(12) C10 0.0352(16) 0.0253(15) 0.044(2) 0.0062(14) 0.0139(15) 0.0146(13) C11 0.0285(15) 0.0289(15) 0.044(2) 0.0098(15) 0.0171(15) 0.0109(13) C12 0.0267(14) 0.0276(14) 0.0377(18) 0.0036(14) 0.0131(14) 0.0113(12) C13 0.0306(15) 0.0369(15) 0.0367(18) 0.0066(14) 0.0127(14) 0.0203(13) C14 0.0369(18) 0.0441(18) 0.043(2) 0.0060(16) 0.0137(15) 0.0267(15) C15 0.049(2) 0.0421(18) 0.043(2) 0.0090(16) 0.0154(17) 0.0330(17) C16 0.0429(17) 0.0358(16) 0.0360(18) 0.0078(14) 0.0127(15) 0.0254(14) C17 0.0424(16) 0.0416(16) 0.087(3) 0.0229(17) 0.0305(17) 0.0227(13) C18 0.0325(14) 0.0307(15) 0.0367(18) 0.0085(14) 0.0107(14) 0.0193(13) C19 0.0281(15) 0.0361(15) 0.0358(18) 0.0057(14) 0.0129(13) 0.0161(13) C20 0.0527(18) 0.0338(17) 0.0355(18) 0.0091(14) 0.0175(16) 0.0261(15) C21 0.046(2) 0.051(3) 0.106(3) 0.030(3) 0.036(2) 0.0257(19) C22 0.055(3) 0.055(3) 0.121(4) 0.026(3) 0.024(3) 0.024(2) C23 0.060(3) 0.069(3) 0.133(4) 0.029(3) 0.028(3) 0.021(3) C24 0.062(3) 0.075(4) 0.132(5) 0.041(3) 0.038(3) 0.025(3) C25 0.063(3) 0.074(3) 0.127(4) 0.039(3) 0.052(3) 0.032(3) C26 0.058(3) 0.062(3) 0.114(4) 0.033(3) 0.045(3) 0.033(3) C27 0.075(4) 0.078(4) 0.147(5) 0.020(3) 0.018(4) 0.014(3) C28 0.081(5) 0.081(5) 0.150(6) 0.010(4) 0.018(4) 0.013(4) C29 0.080(5) 0.076(4) 0.150(6) 0.021(4) 0.017(5) 0.014(4) C30 0.078(4) 0.083(5) 0.148(6) 0.021(4) 0.015(4) 0.014(4) C31 0.078(4) 0.088(4) 0.138(5) 0.036(4) 0.064(3) 0.037(3) C32 0.083(4) 0.095(5) 0.141(6) 0.036(5) 0.068(4) 0.032(4) C33 0.087(5) 0.087(4) 0.142(6) 0.031(4) 0.061(4) 0.040(4) C34 0.079(4) 0.088(5) 0.134(5) 0.032(4) 0.067(4) 0.037(4) C221 0.0442(18) 0.049(2) 0.111(3) 0.041(2) 0.033(2) 0.0269(17) C222 0.052(2) 0.051(2) 0.126(4) 0.043(2) 0.018(3) 0.019(2) C223 0.057(3) 0.064(3) 0.142(4) 0.047(3) 0.024(3) 0.017(2) C224 0.068(3) 0.080(3) 0.150(4) 0.055(3) 0.039(3) 0.028(2) C225 0.074(3) 0.086(3) 0.145(4) 0.047(3) 0.059(3) 0.033(2) C226 0.064(3) 0.064(3) 0.124(4) 0.045(3) 0.049(2) 0.039(2) C227 0.064(3) 0.071(3) 0.156(4) 0.043(3) 0.011(3) 0.007(2) C228 0.071(4) 0.065(4) 0.158(6) 0.034(4) 0.009(4) 0.007(3) C229 0.061(4) 0.080(4) 0.161(5) 0.043(4) 0.010(4) 0.001(3) C230 0.073(4) 0.076(4) 0.156(5) 0.042(4) 0.008(4) 0.006(3) C231 0.099(4) 0.117(4) 0.160(5) 0.036(3) 0.071(3) 0.043(3) C232 0.111(5) 0.125(5) 0.157(5) 0.037(4) 0.070(4) 0.041(4) C233 0.104(4) 0.123(5) 0.168(6) 0.031(5) 0.071(4) 0.049(4) C234 0.110(5) 0.120(4) 0.164(6) 0.027(4) 0.069(4) 0.043(4) C35 0.0259(14) 0.0356(18) 0.0448(17) 0.0029(15) 0.0131(12) 0.0147(14) C36 0.0310(16) 0.045(2) 0.0450(18) 0.0067(16) 0.0162(15) 0.0184(16) C37 0.0362(17) 0.055(2) 0.0507(19) 0.0070(18) 0.0222(14) 0.0222(18) C38 0.0298(16) 0.054(2) 0.061(2) 0.0032(19) 0.0189(14) 0.0193(18) C39 0.0287(15) 0.052(2) 0.0546(19) -0.0031(17) 0.0104(14) 0.0189(16) C40 0.0306(15) 0.046(2) 0.0431(19) 0.0008(16) 0.0103(13) 0.0200(16) C41 0.044(2) 0.067(2) 0.058(2) 0.015(2) 0.0308(17) 0.0251(18) C42 0.055(2) 0.089(4) 0.058(3) 0.029(3) 0.028(2) 0.032(2) C43 0.059(3) 0.066(2) 0.079(4) 0.020(2) 0.036(3) 0.025(2) C44 0.059(3) 0.076(3) 0.060(3) 0.005(2) 0.034(2) 0.028(2) C45 0.0334(18) 0.061(2) 0.065(2) -0.003(2) 0.0049(16) 0.0220(17) C46 0.048(3) 0.065(2) 0.103(5) -0.023(3) -0.010(3) 0.025(2) C47 0.048(3) 0.068(3) 0.082(3) -0.003(3) 0.003(2) 0.037(2) C48 0.055(3) 0.123(5) 0.068(3) 0.018(3) 0.006(2) 0.045(3) C49 0.067(3) 0.059(3) 0.042(2) 0.0098(19) 0.019(2) 0.033(2) Zn2 0.0545(3) 0.0397(3) 0.0338(3) 0.0135(2) 0.0202(2) 0.0314(3) N5 0.068(2) 0.0468(18) 0.0440(18) 0.0211(14) 0.0287(15) 0.0411(18) N6 0.0486(18) 0.0407(15) 0.0345(16) 0.0111(12) 0.0156(13) 0.0304(14) N7 0.0530(18) 0.0432(15) 0.0321(16) 0.0113(13) 0.0174(13) 0.0295(14) N8 0.070(2) 0.0506(19) 0.0415(18) 0.0192(15) 0.0284(16) 0.0435(18) O2 0.076(2) 0.056(2) 0.0546(18) 0.0006(15) 0.0057(14) 0.0244(16) C51 0.075(3) 0.043(2) 0.048(2) 0.0194(18) 0.030(2) 0.040(2) C52 0.079(3) 0.045(2) 0.058(3) 0.024(2) 0.035(2) 0.040(2) C53 0.074(3) 0.053(2) 0.056(3) 0.023(2) 0.036(2) 0.041(2) C54 0.064(3) 0.047(2) 0.043(2) 0.0159(17) 0.0255(18) 0.038(2) C55 0.051(2) 0.0409(18) 0.0361(19) 0.0124(15) 0.0186(15) 0.0295(17) C56 0.057(2) 0.044(2) 0.045(2) 0.0119(17) 0.0221(18) 0.0337(19) C57 0.056(2) 0.0392(19) 0.044(2) 0.0111(16) 0.0184(17) 0.0303(18) C58 0.049(2) 0.0385(16) 0.0335(19) 0.0080(14) 0.0122(14) 0.0267(16) C59 0.0414(19) 0.0371(16) 0.0305(18) 0.0052(14) 0.0069(13) 0.0201(15) C60 0.049(2) 0.043(2) 0.043(2) 0.0086(16) 0.0171(17) 0.0210(17) C61 0.052(2) 0.050(2) 0.040(2) 0.0074(17) 0.0193(17) 0.0238(18) C62 0.046(2) 0.0472(18) 0.0304(18) 0.0049(15) 0.0120(14) 0.0249(16) C63 0.071(3) 0.061(2) 0.041(2) 0.0161(18) 0.0284(19) 0.046(2) C64 0.113(5) 0.088(4) 0.062(3) 0.035(3) 0.057(3) 0.080(4) C65 0.115(5) 0.080(3) 0.072(3) 0.039(3) 0.057(3) 0.082(4) C66 0.089(3) 0.059(3) 0.056(3) 0.026(2) 0.039(2) 0.058(3) C67 0.056(2) 0.0411(18) 0.042(2) 0.0133(16) 0.0231(17) 0.0309(18) C68 0.0429(19) 0.0375(16) 0.0295(17) 0.0035(13) 0.0064(13) 0.0211(15) C69 0.0584(18) 0.0577(17) 0.0338(15) 0.0104(14) 0.0186(13) 0.0368(15) C70 0.086(3) 0.054(2) 0.046(2) 0.0221(19) 0.031(2) 0.051(2) C71 0.0460(18) 0.0320(18) 0.0472(17) 0.0115(16) 0.0186(15) 0.0224(16) C72 0.0386(18) 0.0379(19) 0.0472(17) 0.0143(17) 0.0194(15) 0.0241(16) C73 0.0416(18) 0.0308(17) 0.0530(18) 0.0120(16) 0.0232(14) 0.0193(16) C74 0.0393(18) 0.038(2) 0.065(2) 0.0117(19) 0.0235(17) 0.0215(17) C75 0.046(2) 0.044(2) 0.066(2) 0.011(2) 0.0133(16) 0.0255(19) C76 0.052(2) 0.042(2) 0.048(2) 0.0120(18) 0.0128(16) 0.0267(19) C77 0.058(2) 0.050(2) 0.0523(19) 0.0142(19) 0.0301(18) 0.0291(19) C78 0.075(3) 0.077(3) 0.050(3) 0.014(2) 0.021(2) 0.048(3) C79 0.083(3) 0.061(3) 0.080(4) 0.030(3) 0.048(3) 0.029(2) C80 0.083(4) 0.066(3) 0.059(3) 0.006(2) 0.030(3) 0.044(3) C81 0.050(2) 0.064(3) 0.091(3) 0.021(2) 0.0116(19) 0.034(2) C82 0.071(4) 0.099(4) 0.106(5) 0.000(3) -0.019(3) 0.040(4) C83 0.058(3) 0.105(5) 0.122(5) 0.047(4) 0.032(3) 0.052(3) C84 0.064(3) 0.080(3) 0.118(5) 0.045(3) 0.022(3) 0.048(3) C85 0.062(3) 0.065(3) 0.039(2) 0.012(2) 0.0213(19) 0.043(2) C86 0.066(3) 0.075(4) 0.045(3) 0.010(3) 0.019(2) 0.048(3) C87 0.067(3) 0.085(4) 0.053(3) 0.009(3) 0.022(3) 0.051(3) C88 0.067(3) 0.078(4) 0.050(3) 0.009(3) 0.026(3) 0.046(3) C89 0.070(3) 0.071(4) 0.043(3) 0.012(3) 0.025(2) 0.045(3) C90 0.065(3) 0.067(4) 0.040(3) 0.012(3) 0.021(2) 0.043(3) C91 0.069(3) 0.099(5) 0.071(4) 0.009(3) 0.017(3) 0.055(3) C92 0.072(5) 0.104(5) 0.075(5) 0.014(4) 0.013(4) 0.056(4) C93 0.068(4) 0.101(6) 0.079(5) 0.007(4) 0.019(4) 0.057(4) C94 0.073(4) 0.105(5) 0.076(5) 0.006(4) 0.013(4) 0.051(4) C95 0.085(4) 0.078(4) 0.043(3) 0.015(3) 0.023(3) 0.039(3) C96 0.087(5) 0.081(5) 0.041(4) 0.014(4) 0.027(4) 0.037(4) C97 0.094(5) 0.078(5) 0.048(4) 0.016(4) 0.018(4) 0.033(4) C98 0.087(4) 0.078(5) 0.041(4) 0.021(4) 0.020(3) 0.041(4) C285 0.0598(19) 0.062(2) 0.0381(19) 0.0088(19) 0.0206(15) 0.0369(19) C286 0.060(2) 0.073(3) 0.043(2) 0.007(2) 0.0180(18) 0.037(2) C287 0.061(2) 0.084(3) 0.052(2) 0.003(2) 0.0191(18) 0.041(2) C288 0.062(2) 0.078(3) 0.049(2) 0.004(2) 0.026(2) 0.039(2) C289 0.066(2) 0.074(3) 0.043(2) 0.001(2) 0.0225(18) 0.042(2) C290 0.060(2) 0.066(3) 0.0386(19) 0.006(2) 0.0200(19) 0.037(2) C291 0.061(2) 0.112(4) 0.074(3) 0.003(3) 0.012(2) 0.042(3) C292 0.068(4) 0.123(5) 0.080(4) 0.009(3) 0.003(3) 0.044(3) C293 0.063(3) 0.125(5) 0.086(4) 0.000(4) 0.018(3) 0.044(3) C294 0.068(3) 0.116(4) 0.079(4) -0.002(3) 0.009(3) 0.033(3) C295 0.088(3) 0.090(3) 0.043(2) -0.005(2) 0.021(2) 0.039(3) C296 0.097(4) 0.097(4) 0.051(3) -0.013(3) 0.025(3) 0.041(3) C297 0.102(4) 0.095(4) 0.049(3) 0.002(3) 0.017(3) 0.034(3) C298 0.090(3) 0.096(5) 0.048(3) -0.003(3) 0.012(3) 0.039(3) C99 0.073(13) 0.052(4) 0.093(15) 0.002(8) 0.006(10) 0.000(9) C100 0.056(4) 0.113(8) 0.056(5) 0.013(5) 0.001(3) 0.033(4) C101 0.0298(16) 0.0271(15) 0.0436(16) 0.0077(13) 0.0091(15) 0.0156(14) C102 0.043(2) 0.0383(19) 0.0451(18) 0.0122(16) 0.0134(17) 0.0218(17) C103 0.051(2) 0.047(2) 0.051(2) 0.0187(17) 0.013(2) 0.029(2) C104 0.049(2) 0.036(2) 0.072(2) 0.0114(17) 0.009(2) 0.0264(19) C105 0.069(3) 0.050(2) 0.060(2) -0.001(2) 0.009(2) 0.042(2) C106 0.058(2) 0.047(2) 0.0404(19) 0.0012(16) 0.0050(19) 0.034(2) C107 0.062(3) 0.042(2) 0.045(2) 0.0177(17) 0.026(2) 0.033(2) C108 0.069(3) 0.047(2) 0.053(2) 0.0181(19) 0.028(2) 0.040(2) C109 0.077(3) 0.055(2) 0.057(3) 0.027(2) 0.034(2) 0.046(3) C110 0.084(3) 0.058(2) 0.055(3) 0.023(2) 0.034(3) 0.053(3) C111 0.043(2) 0.0362(16) 0.0343(16) 0.0053(12) 0.0102(15) 0.0206(16) C112 0.063(3) 0.0450(19) 0.0369(19) -0.0006(15) 0.0028(19) 0.024(2) C113 0.084(4) 0.0383(19) 0.053(2) -0.0085(18) 0.004(2) 0.020(2) C114 0.073(3) 0.033(2) 0.066(2) 0.0119(16) 0.019(2) 0.019(2) C115 0.069(3) 0.048(2) 0.046(2) 0.0171(15) 0.017(2) 0.031(2) C116 0.053(2) 0.0409(18) 0.0345(17) 0.0054(15) 0.0074(17) 0.0211(19) C121 0.052(2) 0.051(2) 0.0689(18) 0.0061(17) 0.0195(17) 0.0268(16) N122 0.0503(19) 0.047(2) 0.0647(17) 0.0003(15) 0.0109(15) 0.0278(15) C123 0.051(2) 0.052(2) 0.077(2) -0.0069(18) 0.0090(17) 0.0292(17) C124 0.063(3) 0.073(4) 0.091(3) -0.009(3) 0.012(3) 0.008(2) C125 0.069(4) 0.071(4) 0.100(3) 0.006(3) 0.018(3) 0.008(3) C126 0.067(3) 0.057(3) 0.081(2) 0.008(2) 0.026(2) 0.020(2) C127 0.078(3) 0.069(4) 0.086(3) 0.019(3) 0.036(3) 0.020(2) C128 0.076(3) 0.074(3) 0.073(3) 0.024(2) 0.035(2) 0.029(2) C129 0.070(3) 0.058(3) 0.058(2) 0.0129(19) 0.0270(18) 0.0290(18) C130 0.083(3) 0.070(3) 0.048(2) 0.010(2) 0.0224(19) 0.031(2) C131 0.072(3) 0.067(3) 0.0440(19) 0.001(2) 0.014(2) 0.024(2) C132 0.061(2) 0.048(2) 0.0455(19) 0.0028(15) 0.0116(16) 0.0249(15) N133 0.0550(18) 0.0459(18) 0.0474(18) 0.0067(13) 0.0119(13) 0.0293(13) C134 0.060(2) 0.050(2) 0.0552(18) 0.0068(16) 0.0210(16) 0.0298(15) C135 0.064(3) 0.062(3) 0.072(2) -0.0091(19) 0.0014(19) 0.039(2) C136 0.071(3) 0.064(3) 0.061(2) -0.008(2) 0.001(2) 0.037(2) C137 0.109(5) 0.084(4) 0.063(2) -0.003(2) 0.011(3) 0.053(3) C138 0.220(6) 0.102(4) 0.063(2) -0.013(3) 0.010(3) 0.029(4) C139 0.172(9) 0.109(6) 0.071(3) -0.015(4) -0.014(4) 0.027(4) C140 0.104(6) 0.096(5) 0.080(3) -0.015(3) -0.007(3) 0.016(4) C141 0.059(2) 0.048(2) 0.0484(19) 0.0037(16) 0.0127(17) 0.0261(15) C142 0.057(2) 0.056(3) 0.053(2) 0.0059(18) 0.0102(17) 0.0271(17) C143 0.059(3) 0.054(3) 0.071(2) 0.009(2) 0.015(2) 0.024(2) C144 0.068(2) 0.058(2) 0.076(2) 0.0190(18) 0.0295(18) 0.0337(16) C145 0.083(3) 0.066(3) 0.055(2) 0.017(2) 0.0241(19) 0.0333(19) C146 0.067(3) 0.066(3) 0.049(2) 0.006(2) 0.014(2) 0.023(2) C147 0.145(5) 0.062(4) 0.068(5) 0.014(3) 0.030(4) 0.037(4) C148 0.134(5) 0.061(3) 0.072(4) 0.010(3) 0.040(4) 0.041(3) C149 0.141(5) 0.067(4) 0.088(5) 0.001(4) 0.040(5) 0.048(4) C150 0.158(6) 0.072(5) 0.098(6) -0.007(4) 0.039(5) 0.053(4) C151 0.167(6) 0.073(5) 0.096(5) -0.007(4) 0.037(5) 0.047(4) C152 0.163(5) 0.072(4) 0.086(5) -0.001(3) 0.024(4) 0.045(4) O153 0.064(3) 0.061(3) 0.060(3) 0.010(2) 0.031(3) 0.032(2) C154 0.068(4) 0.054(4) 0.057(3) 0.004(3) 0.031(3) 0.029(3) C155 0.070(4) 0.052(4) 0.053(4) 0.005(3) 0.029(3) 0.030(3) C156 0.075(4) 0.064(4) 0.069(4) -0.006(4) 0.020(3) 0.038(3) C157 0.078(4) 0.070(4) 0.060(4) -0.003(3) 0.017(4) 0.045(3) C158 0.082(5) 0.071(4) 0.069(4) 0.003(3) 0.026(4) 0.046(3) C159 0.101(5) 0.073(4) 0.075(4) -0.003(3) 0.036(4) 0.045(3) O160 0.115(5) 0.064(3) 0.073(4) 0.005(3) 0.039(4) 0.036(3) O161 0.223(7) 0.121(6) 0.067(3) -0.019(4) 0.019(4) 0.036(5) C162 0.212(7) 0.131(6) 0.093(5) -0.019(5) 0.024(5) 0.041(6) C163 0.209(7) 0.131(7) 0.107(6) -0.013(6) 0.016(6) 0.034(6) C164 0.200(7) 0.123(7) 0.111(7) -0.011(6) 0.017(6) 0.040(6) C165 0.199(7) 0.126(7) 0.116(7) -0.002(6) 0.011(6) 0.035(6) C166 0.183(6) 0.124(7) 0.111(7) -0.006(6) 0.015(6) 0.029(6) C167 0.178(6) 0.117(6) 0.112(6) -0.007(5) 0.017(5) 0.025(5) O168 0.175(6) 0.080(4) 0.097(5) -0.008(4) 0.016(4) 0.042(4) C247 0.243(8) 0.114(7) 0.128(7) 0.009(5) 0.093(7) 0.055(6) C248 0.241(8) 0.122(7) 0.139(7) 0.007(5) 0.091(6) 0.057(6) C249 0.246(9) 0.118(7) 0.142(8) 0.004(6) 0.092(7) 0.059(7) C250 0.254(9) 0.114(7) 0.144(8) 0.005(6) 0.092(7) 0.059(7) C251 0.256(9) 0.110(7) 0.136(7) 0.005(6) 0.092(7) 0.056(7) C252 0.250(8) 0.111(6) 0.127(6) 0.010(5) 0.089(6) 0.053(6) O253 0.093(4) 0.070(4) 0.104(4) 0.044(4) 0.032(4) 0.027(3) C254 0.126(6) 0.087(6) 0.106(4) 0.051(5) 0.035(5) 0.017(5) C255 0.142(7) 0.110(6) 0.122(6) 0.037(5) 0.055(5) 0.022(5) C256 0.159(7) 0.124(7) 0.144(7) 0.017(6) 0.057(6) 0.039(6) C257 0.187(8) 0.139(7) 0.153(7) 0.005(6) 0.062(7) 0.040(6) C258 0.200(8) 0.139(7) 0.157(8) -0.003(6) 0.070(7) 0.049(7) C259 0.224(8) 0.140(7) 0.155(8) -0.003(6) 0.075(7) 0.049(6) O260 0.234(8) 0.127(7) 0.144(7) 0.000(5) 0.090(6) 0.056(6) O261 0.243(7) 0.116(6) 0.065(3) -0.011(4) 0.016(4) 0.035(5) C262 0.252(8) 0.120(7) 0.063(4) -0.011(5) 0.022(5) 0.035(6) C263 0.264(8) 0.122(7) 0.069(5) -0.003(5) 0.033(6) 0.037(7) C264 0.257(8) 0.131(8) 0.097(6) 0.005(6) 0.037(6) 0.035(6) C265 0.261(8) 0.133(8) 0.113(7) 0.009(6) 0.053(6) 0.034(7) C266 0.251(8) 0.131(8) 0.116(7) 0.014(6) 0.064(7) 0.041(7) C267 0.245(8) 0.120(7) 0.120(7) 0.015(6) 0.067(7) 0.049(6) O268 0.254(8) 0.112(6) 0.126(6) 0.016(5) 0.080(6) 0.049(6) C301 0.075(3) 0.156(5) 0.063(4) -0.021(3) -0.006(2) 0.054(4) Cl302 0.220(5) 0.284(6) 0.176(4) -0.082(4) 0.055(4) 0.130(5) Cl303 0.1071(17) 0.206(3) 0.121(2) 0.037(2) 0.0359(15) 0.084(2) Cl304 0.182(4) 0.166(3) 0.143(3) 0.046(2) 0.011(3) 0.051(3) C305 0.112(6) 0.108(4) 0.122(5) 0.012(3) 0.031(4) 0.025(6) Cl306 0.173(4) 0.113(2) 0.244(5) 0.023(3) -0.037(4) 0.047(2) Cl307 0.146(3) 0.193(3) 0.141(2) -0.008(2) 0.0120(19) 0.114(3) Cl308 0.174(3) 0.178(3) 0.131(2) 0.006(2) 0.023(2) 0.108(3) _refine_ls_extinction_method None _oxford_refine_ls_scale 1.570(12) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn1 . N1 . 2.065(3) yes Zn1 . N2 . 2.075(3) yes Zn1 . N3 . 2.065(3) yes Zn1 . N4 . 2.076(3) yes Zn1 . O1 . 2.118(3) yes N1 . C1 . 1.357(5) yes N1 . C4 . 1.381(5) yes N2 . C5 . 1.366(5) yes N2 . C8 . 1.363(5) yes N3 . C9 . 1.372(5) yes N3 . C12 . 1.376(5) yes N4 . C13 . 1.374(5) yes N4 . C16 . 1.369(5) yes O1 . C49 . 1.394(5) yes O1 . H11 . 0.950 no C1 . C2 . 1.435(6) yes C1 . C20 . 1.407(6) yes C2 . C3 . 1.342(7) yes C2 . H21 . 0.938 no C3 . C4 . 1.431(6) yes C3 . H31 . 0.932 no C4 . C17 . 1.405(6) yes C5 . C6 . 1.439(6) yes C5 . C17 . 1.415(6) yes C6 . C7 . 1.359(6) yes C6 . H61 . 0.909 no C7 . C8 . 1.443(5) yes C7 . H71 . 0.931 no C8 . C18 . 1.398(5) yes C9 . C10 . 1.440(5) yes C9 . C18 . 1.407(5) yes C10 . C11 . 1.353(6) yes C10 . H101 . 0.936 no C11 . C12 . 1.449(5) yes C11 . H111 . 0.923 no C12 . C19 . 1.399(5) yes C13 . C14 . 1.453(5) yes C13 . C19 . 1.406(5) yes C14 . C15 . 1.349(6) yes C14 . H141 . 0.918 no C15 . C16 . 1.446(6) yes C15 . H151 . 0.932 no C16 . C20 . 1.400(6) yes C17 . C21 . 1.481(3) yes C17 . C221 . 1.513(3) yes C18 . C101 . 1.501(5) yes C19 . C35 . 1.502(5) yes C20 . C107 . 1.431(6) yes C21 . C22 . 1.397(2) yes C21 . C26 . 1.400(2) yes C22 . C23 . 1.398(2) yes C22 . H221 . 0.935 no C23 . C24 . 1.385(2) yes C23 . C27 . 1.591(4) yes C24 . C25 . 1.383(2) yes C24 . H241 . 0.937 no C25 . C26 . 1.400(2) yes C25 . C31 . 1.582(4) yes C26 . H261 . 0.929 no C27 . C28 . 1.533(4) yes C27 . C29 . 1.534(4) yes C27 . C30 . 1.532(4) yes C28 . H281 . 0.950 no C28 . H282 . 0.950 no C28 . H283 . 0.950 no C29 . H291 . 0.950 no C29 . H292 . 0.950 no C29 . H293 . 0.950 no C30 . H301 . 0.950 no C30 . H302 . 0.950 no C30 . H303 . 0.950 no C31 . C32 . 1.535(4) yes C31 . C33 . 1.530(4) yes C31 . C34 . 1.531(4) yes C32 . H321 . 0.950 no C32 . H322 . 0.950 no C32 . H323 . 0.950 no C33 . H331 . 0.950 no C33 . H332 . 0.950 no C33 . H333 . 0.950 no C34 . H341 . 0.950 no C34 . H342 . 0.950 no C34 . H343 . 0.950 no C221 . C222 . 1.410(3) yes C221 . C226 . 1.393(2) yes C222 . C223 . 1.398(2) yes C222 . H2221 . 0.950 no C223 . C224 . 1.380(2) yes C223 . C227 . 1.579(3) yes C224 . C225 . 1.394(3) yes C224 . H2241 . 0.950 no C225 . C226 . 1.397(2) yes C225 . C231 . 1.591(4) yes C226 . H2261 . 0.950 no C227 . C228 . 1.529(4) yes C227 . C229 . 1.537(4) yes C227 . C230 . 1.533(4) yes C228 . H2281 . 0.950 no C228 . H2282 . 0.950 no C228 . H2283 . 0.950 no C229 . H2291 . 0.950 no C229 . H2292 . 0.950 no C229 . H2293 . 0.950 no C230 . H2301 . 0.950 no C230 . H2302 . 0.950 no C230 . H2303 . 0.950 no C231 . C232 . 1.532(4) yes C231 . C233 . 1.532(4) yes C231 . C234 . 1.535(4) yes C232 . H2321 . 0.950 no C232 . H2322 . 0.950 no C232 . H2323 . 0.950 no C233 . H2331 . 0.950 no C233 . H2332 . 0.950 no C233 . H2333 . 0.950 no C234 . H2341 . 0.950 no C234 . H2342 . 0.950 no C234 . H2343 . 0.950 no C35 . C36 . 1.379(6) yes C35 . C40 . 1.388(6) yes C36 . C37 . 1.395(6) yes C36 . H361 . 0.932 no C37 . C38 . 1.393(7) yes C37 . C41 . 1.535(7) yes C38 . C39 . 1.394(7) yes C38 . H381 . 0.941 no C39 . C40 . 1.400(6) yes C39 . C45 . 1.530(6) yes C40 . H401 . 0.942 no C41 . C42 . 1.517(8) yes C41 . C43 . 1.547(8) yes C41 . C44 . 1.540(8) yes C42 . H421 . 0.985 no C42 . H422 . 0.979 no C42 . H423 . 0.981 no C43 . H431 . 0.950 no C43 . H432 . 0.960 no C43 . H433 . 0.943 no C44 . H441 . 0.958 no C44 . H442 . 0.950 no C44 . H443 . 0.972 no C45 . C46 . 1.537(8) yes C45 . C47 . 1.538(7) yes C45 . C48 . 1.529(9) yes C46 . H461 . 0.983 no C46 . H462 . 0.979 no C46 . H463 . 0.981 no C47 . H471 . 0.954 no C47 . H472 . 0.966 no C47 . H473 . 0.963 no C48 . H481 . 0.951 no C48 . H482 . 0.954 no C48 . H483 . 0.972 no C49 . H491 . 0.950 no C49 . H492 . 0.950 no C49 . H493 . 0.950 no Zn2 . N5 . 2.077(4) yes Zn2 . N6 . 2.053(3) yes Zn2 . N7 . 2.079(4) yes Zn2 . N8 . 2.063(4) yes Zn2 . O2 . 2.112(4) yes N5 . C51 . 1.364(6) yes N5 . C54 . 1.373(6) yes N6 . C55 . 1.369(5) yes N6 . C58 . 1.381(5) yes N7 . C59 . 1.369(5) yes N7 . C62 . 1.364(5) yes N8 . C63 . 1.377(6) yes N8 . C66 . 1.371(6) yes O2 . C99 . 1.391(9) yes O2 . H22 . 0.950 no O2 . C100 . 1.384(7) yes O2 . H23 . 0.950 no C51 . C52 . 1.432(7) yes C51 . C70 . 1.409(7) yes C52 . C53 . 1.344(7) yes C52 . H521 . 0.929 no C53 . C54 . 1.439(6) yes C53 . H531 . 0.939 no C54 . C67 . 1.406(6) yes C55 . C56 . 1.450(6) yes C55 . C67 . 1.413(6) yes C56 . C57 . 1.340(6) yes C56 . H561 . 0.914 no C57 . C58 . 1.439(6) yes C57 . H571 . 0.920 no C58 . C68 . 1.401(6) yes C59 . C60 . 1.437(6) yes C59 . C68 . 1.414(6) yes C60 . C61 . 1.351(7) yes C60 . H601 . 0.929 no C61 . C62 . 1.429(6) yes C61 . H611 . 0.925 no C62 . C69 . 1.403(6) yes C63 . C64 . 1.434(7) yes C63 . C69 . 1.402(6) yes C64 . C65 . 1.336(8) yes C64 . H641 . 0.929 no C65 . C66 . 1.440(7) yes C65 . H651 . 0.938 no C66 . C70 . 1.404(7) yes C67 . C71 . 1.499(6) yes C68 . C111 . 1.493(6) yes C69 . C85 . 1.504(3) yes C69 . C285 . 1.504(3) yes C70 . C110 . 1.426(6) yes C71 . C72 . 1.393(6) yes C71 . C76 . 1.397(6) yes C72 . C73 . 1.389(6) yes C72 . H721 . 0.929 no C73 . C74 . 1.392(6) yes C73 . C77 . 1.534(7) yes C74 . C75 . 1.388(7) yes C74 . H741 . 0.934 no C75 . C76 . 1.402(7) yes C75 . C81 . 1.532(7) yes C76 . H761 . 0.939 no C77 . C78 . 1.534(8) yes C77 . C79 . 1.518(7) yes C77 . C80 . 1.566(7) yes C78 . H781 . 0.964 no C78 . H782 . 0.968 no C78 . H783 . 0.966 no C79 . H791 . 0.969 no C79 . H792 . 0.977 no C79 . H793 . 0.964 no C80 . H801 . 0.954 no C80 . H802 . 0.959 no C80 . H803 . 0.951 no C81 . C82 . 1.529(11) yes C81 . C83 . 1.541(10) yes C81 . C84 . 1.542(9) yes C82 . H821 . 0.976 no C82 . H822 . 0.961 no C82 . H823 . 0.964 no C83 . H831 . 0.980 no C83 . H832 . 0.966 no C83 . H833 . 0.958 no C84 . H841 . 1.032 no C84 . H842 . 1.044 no C84 . H843 . 1.050 no C85 . C86 . 1.391(3) yes C85 . C90 . 1.398(3) yes C86 . C87 . 1.390(3) yes C86 . H861 . 0.929 no C87 . C88 . 1.389(3) yes C87 . C91 . 1.537(4) yes C88 . C89 . 1.386(3) yes C88 . H881 . 0.924 no C89 . C90 . 1.393(3) yes C89 . C95 . 1.545(4) yes C90 . H901 . 0.929 no C91 . C92 . 1.526(4) yes C91 . C93 . 1.526(4) yes C91 . C94 . 1.524(4) yes C92 . H921 . 0.950 no C92 . H922 . 0.950 no C92 . H923 . 0.950 no C93 . H931 . 0.950 no C93 . H932 . 0.950 no C93 . H933 . 0.950 no C94 . H941 . 0.950 no C94 . H942 . 0.950 no C94 . H943 . 0.950 no C95 . C96 . 1.527(4) yes C95 . C97 . 1.524(4) yes C95 . C98 . 1.525(4) yes C96 . H961 . 0.950 no C96 . H962 . 0.950 no C96 . H963 . 0.950 no C97 . H971 . 0.950 no C97 . H972 . 0.950 no C97 . H973 . 0.950 no C98 . H981 . 0.950 no C98 . H982 . 0.950 no C98 . H983 . 0.950 no C285 . C286 . 1.393(3) yes C285 . C290 . 1.395(3) yes C286 . C287 . 1.390(3) yes C286 . H2861 . 0.930 no C287 . C288 . 1.393(3) yes C287 . C291 . 1.540(3) yes C288 . C289 . 1.392(3) yes C288 . H2881 . 0.924 no C289 . C290 . 1.392(3) yes C289 . C295 . 1.547(3) yes C290 . H2901 . 0.930 no C291 . C292 . 1.525(4) yes C291 . C293 . 1.526(4) yes C291 . C294 . 1.526(4) yes C292 . H2921 . 0.950 no C292 . H2922 . 0.950 no C292 . H2923 . 0.950 no C293 . H2931 . 0.950 no C293 . H2932 . 0.950 no C293 . H2933 . 0.950 no C294 . H2941 . 0.950 no C294 . H2942 . 0.950 no C294 . H2943 . 0.950 no C295 . C296 . 1.525(4) yes C295 . C297 . 1.527(4) yes C295 . C298 . 1.529(4) yes C296 . H2961 . 0.950 no C296 . H2962 . 0.950 no C296 . H2963 . 0.950 no C297 . H2971 . 0.950 no C297 . H2972 . 0.950 no C297 . H2973 . 0.950 no C298 . H2981 . 0.950 no C298 . H2982 . 0.950 no C298 . H2983 . 0.950 no C99 . H991 . 0.950 no C99 . H992 . 0.950 no C99 . H993 . 0.950 no C100 . H1001 . 0.950 no C100 . H1002 . 0.950 no C100 . H1003 . 0.950 no C101 . C102 . 1.406(6) yes C101 . C106 . 1.380(6) yes C102 . C103 . 1.390(6) yes C102 . H1021 . 0.921 no C103 . C104 . 1.372(8) yes C103 . H1031 . 0.928 no C104 . C105 . 1.366(8) yes C104 . H1041 . 0.925 no C105 . C106 . 1.405(7) yes C105 . H1051 . 0.923 no C106 . H1061 . 0.927 no C107 . C108 . 1.202(7) yes C108 . C109 . 1.365(7) yes C109 . C110 . 1.211(7) yes C111 . C112 . 1.397(6) yes C111 . C116 . 1.397(6) yes C112 . C113 . 1.378(7) yes C112 . H1121 . 0.929 no C113 . C114 . 1.382(8) yes C113 . H1131 . 0.930 no C114 . C115 . 1.384(8) yes C114 . H1141 . 0.932 no C115 . C116 . 1.379(7) yes C115 . H1151 . 0.933 no C116 . H1161 . 0.931 no C121 . N122 . 1.332(7) yes C121 . C126 . 1.426(8) yes C121 . C134 . 1.451(8) yes N122 . C123 . 1.336(7) yes C123 . C124 . 1.394(10) yes C123 . C135 . 1.468(9) yes C124 . C125 . 1.352(12) yes C124 . H1241 . 0.938 no C125 . C126 . 1.407(10) yes C125 . H1251 . 0.935 no C126 . C127 . 1.424(10) yes C127 . C128 . 1.314(11) yes C127 . H1271 . 0.939 no C128 . C129 . 1.459(8) yes C128 . H1281 . 0.929 no C129 . C130 . 1.377(9) yes C129 . C134 . 1.412(8) yes C130 . C131 . 1.360(9) yes C130 . H1301 . 0.933 no C131 . C132 . 1.432(7) yes C131 . H1311 . 0.930 no C132 . N133 . 1.334(7) yes C132 . C141 . 1.465(7) yes N133 . C134 . 1.350(7) yes C135 . C136 . 1.424(10) yes C135 . C140 . 1.371(10) yes C136 . C137 . 1.332(10) yes C136 . H1361 . 0.930 no C137 . C138 . 1.394(12) yes C137 . H1371 . 0.920 no C138 . C139 . 1.363(15) yes C138 . O161 . 1.357(6) yes C138 . C139 . 1.363(15) yes C138 . O261 . 1.371(6) yes C139 . C140 . 1.390(15) yes C139 . H1391 . 0.931 no C140 . H1401 . 0.927 no C141 . C142 . 1.402(8) yes C141 . C146 . 1.390(8) yes C142 . C143 . 1.378(8) yes C142 . H1421 . 0.927 no C143 . C144 . 1.367(8) yes C143 . H1431 . 0.937 no C144 . C145 . 1.404(9) yes C144 . O153 . 1.362(6) yes C144 . C145 . 1.404(9) yes C144 . O253 . 1.371(6) yes C145 . C146 . 1.379(9) yes C145 . H1451 . 0.922 no C146 . H1461 . 0.930 no C147 . C148 . 1.332(5) yes C147 . C152 . 1.352(5) yes C147 . H1471 . 0.927 no C148 . C149 . 1.361(5) yes C148 . O160 . 1.363(4) yes C149 . C150 . 1.390(5) yes C149 . H1491 . 0.930 no C150 . C151 . 1.381(5) yes C150 . H1501 . 0.930 no C151 . C152 . 1.356(5) yes C151 . H1511 . 0.938 no C152 . O168 . 1.359(4) yes O153 . C154 . 1.399(5) yes C154 . C155 . 1.5412(17) yes C154 . H1541 . 0.971 no C154 . H1542 . 0.971 no C155 . C156 . 1.5413(18) yes C155 . H1551 . 0.973 no C155 . H1552 . 0.973 no C156 . C157 . 1.5414(17) yes C156 . H1561 . 0.970 no C156 . H1562 . 0.973 no C157 . C158 . 1.5403(18) yes C157 . H1571 . 0.963 no C157 . H1572 . 0.969 no C158 . C159 . 1.5399(18) yes C158 . H1581 . 0.965 no C158 . H1582 . 0.968 no C159 . O160 . 1.388(6) yes C159 . H1591 . 0.950 no C159 . H1592 . 0.950 no O161 . C162 . 1.388(6) yes C162 . C163 . 1.5397(18) yes C162 . H1621 . 0.950 no C162 . H1622 . 0.950 no C163 . C164 . 1.5394(18) yes C163 . H1631 . 0.950 no C163 . H1632 . 0.950 no C164 . C165 . 1.5395(18) yes C164 . H1641 . 0.950 no C164 . H1642 . 0.950 no C165 . C166 . 1.5394(18) yes C165 . H1651 . 0.950 no C165 . H1652 . 0.950 no C166 . C167 . 1.5396(18) yes C166 . H1661 . 0.950 no C166 . H1662 . 0.950 no C167 . O168 . 1.385(6) yes C167 . H1671 . 0.950 no C167 . H1672 . 0.950 no C247 . C248 . 1.339(5) yes C247 . C252 . 1.343(5) yes C247 . H2471 . 0.930 no C248 . C249 . 1.360(5) yes C248 . O260 . 1.360(4) yes C249 . C250 . 1.383(5) yes C249 . H2491 . 0.950 no C250 . C251 . 1.386(5) yes C250 . H2501 . 0.933 no C251 . C252 . 1.357(5) yes C251 . H2511 . 0.932 no C252 . O268 . 1.362(5) yes O253 . C254 . 1.403(6) yes C254 . C255 . 1.5408(18) yes C254 . H2541 . 0.970 no C254 . H2542 . 0.965 no C255 . C256 . 1.5398(18) yes C255 . H2551 . 0.974 no C255 . H2552 . 0.969 no C256 . C257 . 1.5396(18) yes C256 . H2561 . 0.950 no C256 . H2562 . 0.950 no C257 . C258 . 1.5396(18) yes C257 . H2571 . 0.950 no C257 . H2572 . 0.950 no C258 . C259 . 1.5397(18) yes C258 . H2581 . 0.950 no C258 . H2582 . 0.950 no C259 . O260 . 1.391(6) yes C259 . H2591 . 0.950 no C259 . H2592 . 0.950 no O261 . C262 . 1.406(6) yes C262 . C263 . 1.5403(18) yes C262 . H2621 . 0.950 no C262 . H2622 . 0.950 no C263 . C264 . 1.5399(18) yes C263 . H2631 . 0.968 no C263 . H2632 . 0.975 no C264 . C265 . 1.5396(18) yes C264 . H2641 . 0.950 no C264 . H2642 . 0.950 no C265 . C266 . 1.5396(18) yes C265 . H2651 . 0.950 no C265 . H2652 . 0.950 no C266 . C267 . 1.5401(18) yes C266 . H2661 . 0.950 no C266 . H2662 . 0.950 no C267 . O268 . 1.384(6) yes C267 . H2671 . 0.969 no C267 . H2672 . 0.974 no C301 . Cl302 . 1.673(10) yes C301 . Cl303 . 1.764(10) yes C301 . Cl304 . 1.749(12) yes C301 . H3011 . 0.976 no C305 . Cl306 . 1.772(13) yes C305 . Cl307 . 1.676(13) yes C305 . Cl308 . 1.685(13) yes C305 . H3051 . 0.992 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 . Zn1 . N2 . 88.36(13) yes N1 . Zn1 . N3 . 163.69(13) yes N2 . Zn1 . N3 . 89.35(12) yes N1 . Zn1 . N4 . 89.52(13) yes N2 . Zn1 . N4 . 163.21(13) yes N3 . Zn1 . N4 . 88.02(12) yes N1 . Zn1 . O1 . 98.48(12) yes N2 . Zn1 . O1 . 102.26(13) yes N3 . Zn1 . O1 . 97.79(12) yes N4 . Zn1 . O1 . 94.53(13) yes Zn1 . N1 . C1 . 126.4(3) yes Zn1 . N1 . C4 . 127.1(3) yes C1 . N1 . C4 . 106.5(3) yes Zn1 . N2 . C5 . 126.4(3) yes Zn1 . N2 . C8 . 126.0(2) yes C5 . N2 . C8 . 106.8(3) yes Zn1 . N3 . C9 . 126.2(2) yes Zn1 . N3 . C12 . 126.9(2) yes C9 . N3 . C12 . 106.9(3) yes Zn1 . N4 . C13 . 126.1(2) yes Zn1 . N4 . C16 . 125.1(3) yes C13 . N4 . C16 . 106.5(3) yes Zn1 . O1 . C49 . 120.6(3) yes Zn1 . O1 . H11 . 120.4 no C49 . O1 . H11 . 119.0 no N1 . C1 . C2 . 110.3(4) yes N1 . C1 . C20 . 125.4(4) yes C2 . C1 . C20 . 124.3(4) yes C1 . C2 . C3 . 106.4(4) yes C1 . C2 . H21 . 127.2 no C3 . C2 . H21 . 126.4 no C2 . C3 . C4 . 108.2(4) yes C2 . C3 . H31 . 127.2 no C4 . C3 . H31 . 124.5 no C3 . C4 . N1 . 108.6(4) yes C3 . C4 . C17 . 125.9(4) yes N1 . C4 . C17 . 125.4(3) yes N2 . C5 . C6 . 109.8(3) yes N2 . C5 . C17 . 125.8(3) yes C6 . C5 . C17 . 124.4(3) yes C5 . C6 . C7 . 106.9(3) yes C5 . C6 . H61 . 125.6 no C7 . C6 . H61 . 127.5 no C6 . C7 . C8 . 106.7(3) yes C6 . C7 . H71 . 127.8 no C8 . C7 . H71 . 125.5 no C7 . C8 . N2 . 109.8(3) yes C7 . C8 . C18 . 124.6(3) yes N2 . C8 . C18 . 125.6(3) yes N3 . C9 . C10 . 109.6(3) yes N3 . C9 . C18 . 125.6(3) yes C10 . C9 . C18 . 124.8(3) yes C9 . C10 . C11 . 107.3(3) yes C9 . C10 . H101 . 126.9 no C11 . C10 . H101 . 125.8 no C10 . C11 . C12 . 107.1(3) yes C10 . C11 . H111 . 127.1 no C12 . C11 . H111 . 125.7 no C11 . C12 . N3 . 109.1(3) yes C11 . C12 . C19 . 125.4(3) yes N3 . C12 . C19 . 125.5(3) yes N4 . C13 . C14 . 109.3(3) yes N4 . C13 . C19 . 124.5(3) yes C14 . C13 . C19 . 126.2(3) yes C13 . C14 . C15 . 107.3(3) yes C13 . C14 . H141 . 125.0 no C15 . C14 . H141 . 127.6 no C14 . C15 . C16 . 106.7(3) yes C14 . C15 . H151 . 126.6 no C16 . C15 . H151 . 126.8 no C15 . C16 . N4 . 110.2(3) yes C15 . C16 . C20 . 124.7(4) yes N4 . C16 . C20 . 125.0(3) yes C5 . C17 . C4 . 124.9(3) yes C5 . C17 . C21 . 114.8(3) yes C4 . C17 . C21 . 120.3(3) yes C5 . C17 . C4 . 124.9(3) yes C5 . C17 . C221 . 121.3(3) yes C4 . C17 . C221 . 113.7(3) yes C9 . C18 . C8 . 126.0(3) yes C9 . C18 . C101 . 116.6(3) yes C8 . C18 . C101 . 117.4(3) yes C13 . C19 . C12 . 125.5(3) yes C13 . C19 . C35 . 117.5(3) yes C12 . C19 . C35 . 116.9(3) yes C1 . C20 . C16 . 126.5(4) yes C1 . C20 . C107 . 116.2(4) yes C16 . C20 . C107 . 117.3(4) yes C17 . C21 . C22 . 118.38(4) yes C17 . C21 . C26 . 118.42(4) yes C22 . C21 . C26 . 122.97(3) yes C21 . C22 . C23 . 116.62(3) yes C21 . C22 . H221 . 116.0 no C23 . C22 . H221 . 126.7 no C22 . C23 . C24 . 123.24(3) yes C22 . C23 . C27 . 117.06(3) yes C24 . C23 . C27 . 119.59(3) yes C23 . C24 . C25 . 117.30(3) yes C23 . C24 . H241 . 118.1 no C25 . C24 . H241 . 124.5 no C24 . C25 . C26 . 123.26(3) yes C24 . C25 . C31 . 119.62(3) yes C26 . C25 . C31 . 117.11(3) yes C21 . C26 . C25 . 116.53(3) yes C21 . C26 . H261 . 122.7 no C25 . C26 . H261 . 118.5 no C23 . C27 . C28 . 110.23(3) yes C23 . C27 . C29 . 110.24(3) yes C28 . C27 . C29 . 108.70(3) yes C23 . C27 . C30 . 110.23(3) yes C28 . C27 . C30 . 108.70(3) yes C29 . C27 . C30 . 108.70(3) yes C27 . C28 . H281 . 109.4 no C27 . C28 . H282 . 109.7 no H281 . C28 . H282 . 109.5 no C27 . C28 . H283 . 109.4 no H281 . C28 . H283 . 109.5 no H282 . C28 . H283 . 109.5 no C27 . C29 . H291 . 109.6 no C27 . C29 . H292 . 109.6 no H291 . C29 . H292 . 109.5 no C27 . C29 . H293 . 109.3 no H291 . C29 . H293 . 109.5 no H292 . C29 . H293 . 109.5 no C27 . C30 . H301 . 109.5 no C27 . C30 . H302 . 109.3 no H301 . C30 . H302 . 109.5 no C27 . C30 . H303 . 109.7 no H301 . C30 . H303 . 109.5 no H302 . C30 . H303 . 109.5 no C25 . C31 . C32 . 110.23(3) yes C25 . C31 . C33 . 110.23(3) yes C32 . C31 . C33 . 108.70(3) yes C25 . C31 . C34 . 110.23(3) yes C32 . C31 . C34 . 108.70(3) yes C33 . C31 . C34 . 108.70(3) yes C31 . C32 . H321 . 112.9 no C31 . C32 . H322 . 121.4 no H321 . C32 . H322 . 109.5 no C31 . C32 . H323 . 92.4 no H321 . C32 . H323 . 109.5 no H322 . C32 . H323 . 109.5 no C31 . C33 . H331 . 109.3 no C31 . C33 . H332 . 91.5 no H331 . C33 . H332 . 109.5 no C31 . C33 . H333 . 125.7 no H331 . C33 . H333 . 109.5 no H332 . C33 . H333 . 109.5 no C31 . C34 . H341 . 105.2 no C31 . C34 . H342 . 126.8 no H341 . C34 . H342 . 109.5 no C31 . C34 . H343 . 95.0 no H341 . C34 . H343 . 109.5 no H342 . C34 . H343 . 109.5 no C17 . C221 . C222 . 118.44(3) yes C17 . C221 . C226 . 118.40(3) yes C222 . C221 . C226 . 122.98(3) yes C221 . C222 . C223 . 116.57(3) yes C221 . C222 . H2221 . 122.6 no C223 . C222 . H2221 . 120.8 no C222 . C223 . C224 . 123.21(3) yes C222 . C223 . C227 . 117.10(3) yes C224 . C223 . C227 . 119.63(3) yes C223 . C224 . C225 . 117.32(3) yes C223 . C224 . H2241 . 123.6 no C225 . C224 . H2241 . 117.9 no C224 . C225 . C226 . 123.26(3) yes C224 . C225 . C231 . 119.62(3) yes C226 . C225 . C231 . 117.08(3) yes C225 . C226 . C221 . 116.60(3) yes C225 . C226 . H2261 . 126.2 no C221 . C226 . H2261 . 115.8 no C223 . C227 . C228 . 110.22(3) yes C223 . C227 . C229 . 110.24(3) yes C228 . C227 . C229 . 108.71(3) yes C223 . C227 . C230 . 110.23(3) yes C228 . C227 . C230 . 108.70(3) yes C229 . C227 . C230 . 108.70(3) yes C227 . C228 . H2281 . 108.3 no C227 . C228 . H2282 . 110.8 no H2281 . C228 . H2282 . 109.5 no C227 . C228 . H2283 . 109.3 no H2281 . C228 . H2283 . 109.5 no H2282 . C228 . H2283 . 109.5 no C227 . C229 . H2291 . 113.1 no C227 . C229 . H2292 . 109.9 no H2291 . C229 . H2292 . 109.5 no C227 . C229 . H2293 . 105.3 no H2291 . C229 . H2293 . 109.5 no H2292 . C229 . H2293 . 109.5 no C227 . C230 . H2301 . 105.9 no C227 . C230 . H2302 . 108.4 no H2301 . C230 . H2302 . 109.5 no C227 . C230 . H2303 . 113.9 no H2301 . C230 . H2303 . 109.5 no H2302 . C230 . H2303 . 109.5 no C225 . C231 . C232 . 110.23(3) yes C225 . C231 . C233 . 110.23(3) yes C232 . C231 . C233 . 108.70(3) yes C225 . C231 . C234 . 110.23(3) yes C232 . C231 . C234 . 108.70(3) yes C233 . C231 . C234 . 108.70(3) yes C231 . C232 . H2321 . 109.4 no C231 . C232 . H2322 . 105.6 no H2321 . C232 . H2322 . 109.5 no C231 . C232 . H2323 . 113.3 no H2321 . C232 . H2323 . 109.5 no H2322 . C232 . H2323 . 109.5 no C231 . C233 . H2331 . 106.6 no C231 . C233 . H2332 . 116.0 no H2331 . C233 . H2332 . 109.5 no C231 . C233 . H2333 . 105.6 no H2331 . C233 . H2333 . 109.5 no H2332 . C233 . H2333 . 109.5 no C231 . C234 . H2341 . 111.4 no C231 . C234 . H2342 . 103.3 no H2341 . C234 . H2342 . 109.5 no C231 . C234 . H2343 . 113.5 no H2341 . C234 . H2343 . 109.5 no H2342 . C234 . H2343 . 109.5 no C19 . C35 . C36 . 120.4(3) yes C19 . C35 . C40 . 120.2(4) yes C36 . C35 . C40 . 119.4(4) yes C35 . C36 . C37 . 121.6(4) yes C35 . C36 . H361 . 119.5 no C37 . C36 . H361 . 118.9 no C36 . C37 . C38 . 117.8(4) yes C36 . C37 . C41 . 122.8(4) yes C38 . C37 . C41 . 119.4(4) yes C37 . C38 . C39 . 122.3(4) yes C37 . C38 . H381 . 119.5 no C39 . C38 . H381 . 118.2 no C38 . C39 . C40 . 117.8(4) yes C38 . C39 . C45 . 119.1(4) yes C40 . C39 . C45 . 123.1(4) yes C39 . C40 . C35 . 121.2(4) yes C39 . C40 . H401 . 119.7 no C35 . C40 . H401 . 119.1 no C37 . C41 . C42 . 112.5(4) yes C37 . C41 . C43 . 109.2(5) yes C42 . C41 . C43 . 108.6(5) yes C37 . C41 . C44 . 107.6(4) yes C42 . C41 . C44 . 108.8(5) yes C43 . C41 . C44 . 110.0(4) yes C41 . C42 . H421 . 109.7 no C41 . C42 . H422 . 109.1 no H421 . C42 . H422 . 110.6 no C41 . C42 . H423 . 108.1 no H421 . C42 . H423 . 108.0 no H422 . C42 . H423 . 111.3 no C41 . C43 . H431 . 109.4 no C41 . C43 . H432 . 110.9 no H431 . C43 . H432 . 109.7 no C41 . C43 . H433 . 106.5 no H431 . C43 . H433 . 109.1 no H432 . C43 . H433 . 111.2 no C41 . C44 . H441 . 111.5 no C41 . C44 . H442 . 109.1 no H441 . C44 . H442 . 109.8 no C41 . C44 . H443 . 107.6 no H441 . C44 . H443 . 109.6 no H442 . C44 . H443 . 109.2 no C39 . C45 . C46 . 109.9(5) yes C39 . C45 . C47 . 109.9(4) yes C46 . C45 . C47 . 108.0(5) yes C39 . C45 . C48 . 112.3(4) yes C46 . C45 . C48 . 108.3(6) yes C47 . C45 . C48 . 108.3(5) yes C45 . C46 . H461 . 106.4 no C45 . C46 . H462 . 107.5 no H461 . C46 . H462 . 111.2 no C45 . C46 . H463 . 108.7 no H461 . C46 . H463 . 110.5 no H462 . C46 . H463 . 112.3 no C45 . C47 . H471 . 108.4 no C45 . C47 . H472 . 108.6 no H471 . C47 . H472 . 109.5 no C45 . C47 . H473 . 109.5 no H471 . C47 . H473 . 110.2 no H472 . C47 . H473 . 110.6 no C45 . C48 . H481 . 112.4 no C45 . C48 . H482 . 110.6 no H481 . C48 . H482 . 109.1 no C45 . C48 . H483 . 110.2 no H481 . C48 . H483 . 107.4 no H482 . C48 . H483 . 106.9 no O1 . C49 . H491 . 111.5 no O1 . C49 . H492 . 109.2 no H491 . C49 . H492 . 109.5 no O1 . C49 . H493 . 107.7 no H491 . C49 . H493 . 109.5 no H492 . C49 . H493 . 109.5 no N5 . Zn2 . N6 . 88.26(14) yes N5 . Zn2 . N7 . 163.87(16) yes N6 . Zn2 . N7 . 89.46(14) yes N5 . Zn2 . N8 . 89.26(14) yes N6 . Zn2 . N8 . 162.96(16) yes N7 . Zn2 . N8 . 88.25(15) yes N5 . Zn2 . O2 . 95.11(17) yes N6 . Zn2 . O2 . 98.72(16) yes N7 . Zn2 . O2 . 101.02(15) yes N8 . Zn2 . O2 . 98.28(17) yes Zn2 . N5 . C51 . 126.3(3) yes Zn2 . N5 . C54 . 126.3(3) yes C51 . N5 . C54 . 106.0(4) yes Zn2 . N6 . C55 . 126.4(3) yes Zn2 . N6 . C58 . 126.5(3) yes C55 . N6 . C58 . 106.9(3) yes Zn2 . N7 . C59 . 127.0(3) yes Zn2 . N7 . C62 . 126.5(3) yes C59 . N7 . C62 . 106.6(3) yes Zn2 . N8 . C63 . 126.9(3) yes Zn2 . N8 . C66 . 126.3(3) yes C63 . N8 . C66 . 106.4(4) yes Zn2 . O2 . C99 . 122.8(12) yes Zn2 . O2 . H22 . 119.4 no C99 . O2 . H22 . 115.9 no Zn2 . O2 . C100 . 121.9(5) yes Zn2 . O2 . H23 . 117.5 no C100 . O2 . H23 . 120.6 no N5 . C51 . C52 . 110.6(4) yes N5 . C51 . C70 . 124.5(4) yes C52 . C51 . C70 . 124.9(4) yes C51 . C52 . C53 . 106.5(4) yes C51 . C52 . H521 . 125.0 no C53 . C52 . H521 . 128.4 no C52 . C53 . C54 . 107.6(4) yes C52 . C53 . H531 . 126.5 no C54 . C53 . H531 . 125.8 no C53 . C54 . N5 . 109.3(4) yes C53 . C54 . C67 . 125.7(4) yes N5 . C54 . C67 . 125.0(4) yes N6 . C55 . C56 . 109.4(4) yes N6 . C55 . C67 . 125.9(4) yes C56 . C55 . C67 . 124.5(4) yes C55 . C56 . C57 . 106.7(4) yes C55 . C56 . H561 . 124.8 no C57 . C56 . H561 . 128.4 no C56 . C57 . C58 . 108.2(4) yes C56 . C57 . H571 . 125.2 no C58 . C57 . H571 . 126.5 no C57 . C58 . N6 . 108.7(4) yes C57 . C58 . C68 . 125.2(4) yes N6 . C58 . C68 . 126.1(4) yes N7 . C59 . C60 . 109.7(4) yes N7 . C59 . C68 . 125.0(4) yes C60 . C59 . C68 . 125.3(4) yes C59 . C60 . C61 . 106.5(4) yes C59 . C60 . H601 . 125.2 no C61 . C60 . H601 . 128.3 no C60 . C61 . C62 . 107.6(4) yes C60 . C61 . H611 . 126.8 no C62 . C61 . H611 . 125.6 no C61 . C62 . N7 . 109.6(4) yes C61 . C62 . C69 . 124.5(4) yes N7 . C62 . C69 . 125.7(4) yes N8 . C63 . C64 . 109.1(4) yes N8 . C63 . C69 . 125.2(4) yes C64 . C63 . C69 . 125.7(4) yes C63 . C64 . C65 . 108.0(4) yes C63 . C64 . H641 . 125.2 no C65 . C64 . H641 . 126.7 no C64 . C65 . C66 . 107.0(4) yes C64 . C65 . H651 . 127.1 no C66 . C65 . H651 . 125.9 no C65 . C66 . N8 . 109.6(4) yes C65 . C66 . C70 . 125.2(4) yes N8 . C66 . C70 . 125.2(4) yes C55 . C67 . C54 . 124.8(4) yes C55 . C67 . C71 . 116.8(4) yes C54 . C67 . C71 . 118.3(4) yes C59 . C68 . C58 . 125.7(4) yes C59 . C68 . C111 . 117.5(4) yes C58 . C68 . C111 . 116.7(4) yes C62 . C69 . C63 . 125.2(3) yes C62 . C69 . C85 . 119.4(5) yes C63 . C69 . C85 . 115.2(5) yes C62 . C69 . C63 . 125.2(3) yes C62 . C69 . C285 . 117.1(4) yes C63 . C69 . C285 . 117.5(4) yes C51 . C70 . C66 . 126.8(4) yes C51 . C70 . C110 . 117.1(4) yes C66 . C70 . C110 . 116.1(4) yes C67 . C71 . C72 . 120.2(4) yes C67 . C71 . C76 . 120.3(4) yes C72 . C71 . C76 . 119.4(4) yes C71 . C72 . C73 . 120.8(4) yes C71 . C72 . H721 . 119.5 no C73 . C72 . H721 . 119.8 no C72 . C73 . C74 . 118.9(4) yes C72 . C73 . C77 . 121.7(4) yes C74 . C73 . C77 . 119.3(4) yes C73 . C74 . C75 . 121.8(4) yes C73 . C74 . H741 . 119.3 no C75 . C74 . H741 . 118.9 no C74 . C75 . C76 . 118.4(4) yes C74 . C75 . C81 . 121.9(5) yes C76 . C75 . C81 . 119.7(5) yes C75 . C76 . C71 . 120.7(4) yes C75 . C76 . H761 . 119.9 no C71 . C76 . H761 . 119.4 no C73 . C77 . C78 . 113.2(4) yes C73 . C77 . C79 . 110.0(5) yes C78 . C77 . C79 . 107.0(5) yes C73 . C77 . C80 . 109.2(4) yes C78 . C77 . C80 . 106.5(5) yes C79 . C77 . C80 . 110.8(4) yes C77 . C78 . H781 . 111.3 no C77 . C78 . H782 . 108.7 no H781 . C78 . H782 . 109.3 no C77 . C78 . H783 . 107.1 no H781 . C78 . H783 . 110.5 no H782 . C78 . H783 . 109.8 no C77 . C79 . H791 . 107.7 no C77 . C79 . H792 . 110.5 no H791 . C79 . H792 . 109.2 no C77 . C79 . H793 . 110.5 no H791 . C79 . H793 . 109.5 no H792 . C79 . H793 . 109.5 no C77 . C80 . H801 . 109.7 no C77 . C80 . H802 . 109.1 no H801 . C80 . H802 . 108.7 no C77 . C80 . H803 . 109.4 no H801 . C80 . H803 . 109.7 no H802 . C80 . H803 . 110.2 no C75 . C81 . C82 . 109.7(5) yes C75 . C81 . C83 . 112.4(5) yes C82 . C81 . C83 . 107.4(6) yes C75 . C81 . C84 . 108.0(5) yes C82 . C81 . C84 . 112.3(7) yes C83 . C81 . C84 . 107.1(6) yes C81 . C82 . H821 . 110.8 no C81 . C82 . H822 . 109.1 no H821 . C82 . H822 . 109.6 no C81 . C82 . H823 . 109.3 no H821 . C82 . H823 . 107.8 no H822 . C82 . H823 . 110.3 no C81 . C83 . H831 . 107.6 no C81 . C83 . H832 . 109.5 no H831 . C83 . H832 . 109.1 no C81 . C83 . H833 . 112.6 no H831 . C83 . H833 . 108.5 no H832 . C83 . H833 . 109.5 no C81 . C84 . H841 . 107.4 no C81 . C84 . H842 . 110.3 no H841 . C84 . H842 . 110.7 no C81 . C84 . H843 . 109.9 no H841 . C84 . H843 . 107.9 no H842 . C84 . H843 . 110.5 no C69 . C85 . C86 . 120.62(4) yes C69 . C85 . C90 . 120.63(4) yes C86 . C85 . C90 . 118.55(4) yes C85 . C86 . C87 . 121.48(4) yes C85 . C86 . H861 . 118.2 no C87 . C86 . H861 . 119.9 no C86 . C87 . C88 . 117.44(4) yes C86 . C87 . C91 . 120.95(4) yes C88 . C87 . C91 . 121.43(4) yes C87 . C88 . C89 . 123.02(4) yes C87 . C88 . H881 . 118.1 no C89 . C88 . H881 . 118.5 no C88 . C89 . C90 . 117.41(4) yes C88 . C89 . C95 . 121.40(4) yes C90 . C89 . C95 . 120.96(4) yes C85 . C90 . C89 . 121.45(4) yes C85 . C90 . H901 . 118.1 no C89 . C90 . H901 . 120.0 no C87 . C91 . C92 . 110.64(3) yes C87 . C91 . C93 . 110.65(3) yes C92 . C91 . C93 . 108.27(3) yes C87 . C91 . C94 . 110.64(3) yes C92 . C91 . C94 . 108.27(3) yes C93 . C91 . C94 . 108.27(3) yes C91 . C92 . H921 . 107.4 no C91 . C92 . H922 . 106.4 no H921 . C92 . H922 . 109.5 no C91 . C92 . H923 . 114.5 no H921 . C92 . H923 . 109.5 no H922 . C92 . H923 . 109.5 no C91 . C93 . H931 . 108.2 no C91 . C93 . H932 . 112.4 no H931 . C93 . H932 . 109.5 no C91 . C93 . H933 . 107.7 no H931 . C93 . H933 . 109.5 no H932 . C93 . H933 . 109.5 no C91 . C94 . H941 . 112.8 no C91 . C94 . H942 . 104.4 no H941 . C94 . H942 . 109.5 no C91 . C94 . H943 . 111.0 no H941 . C94 . H943 . 109.5 no H942 . C94 . H943 . 109.5 no C89 . C95 . C96 . 110.64(3) yes C89 . C95 . C97 . 110.64(3) yes C96 . C95 . C97 . 108.27(3) yes C89 . C95 . C98 . 110.66(3) yes C96 . C95 . C98 . 108.27(3) yes C97 . C95 . C98 . 108.27(3) yes C95 . C96 . H961 . 109.2 no C95 . C96 . H962 . 107.7 no H961 . C96 . H962 . 109.5 no C95 . C96 . H963 . 111.5 no H961 . C96 . H963 . 109.5 no H962 . C96 . H963 . 109.5 no C95 . C97 . H971 . 109.2 no C95 . C97 . H972 . 111.8 no H971 . C97 . H972 . 109.5 no C95 . C97 . H973 . 107.4 no H971 . C97 . H973 . 109.5 no H972 . C97 . H973 . 109.5 no C95 . C98 . H981 . 110.1 no C95 . C98 . H982 . 111.2 no H981 . C98 . H982 . 109.5 no C95 . C98 . H983 . 107.1 no H981 . C98 . H983 . 109.5 no H982 . C98 . H983 . 109.5 no C69 . C285 . C286 . 120.65(3) yes C69 . C285 . C290 . 120.65(3) yes C286 . C285 . C290 . 118.57(4) yes C285 . C286 . C287 . 121.47(4) yes C285 . C286 . H2861 . 118.7 no C287 . C286 . H2861 . 119.3 no C286 . C287 . C288 . 117.45(3) yes C286 . C287 . C291 . 120.97(3) yes C288 . C287 . C291 . 121.46(3) yes C287 . C288 . C289 . 123.02(4) yes C287 . C288 . H2881 . 118.9 no C289 . C288 . H2881 . 117.7 no C288 . C289 . C290 . 117.43(3) yes C288 . C289 . C295 . 121.43(3) yes C290 . C289 . C295 . 120.98(3) yes C285 . C290 . C289 . 121.46(4) yes C285 . C290 . H2901 . 117.8 no C289 . C290 . H2901 . 120.5 no C287 . C291 . C292 . 110.64(3) yes C287 . C291 . C293 . 110.65(3) yes C292 . C291 . C293 . 108.28(3) yes C287 . C291 . C294 . 110.64(3) yes C292 . C291 . C294 . 108.27(3) yes C293 . C291 . C294 . 108.27(3) yes C291 . C292 . H2921 . 106.4 no C291 . C292 . H2922 . 111.6 no H2921 . C292 . H2922 . 109.5 no C291 . C292 . H2923 . 110.4 no H2921 . C292 . H2923 . 109.5 no H2922 . C292 . H2923 . 109.5 no C291 . C293 . H2931 . 108.6 no C291 . C293 . H2932 . 107.3 no H2931 . C293 . H2932 . 109.5 no C291 . C293 . H2933 . 112.5 no H2931 . C293 . H2933 . 109.5 no H2932 . C293 . H2933 . 109.5 no C291 . C294 . H2941 . 113.4 no C291 . C294 . H2942 . 108.3 no H2941 . C294 . H2942 . 109.5 no C291 . C294 . H2943 . 106.6 no H2941 . C294 . H2943 . 109.5 no H2942 . C294 . H2943 . 109.5 no C289 . C295 . C296 . 110.65(3) yes C289 . C295 . C297 . 110.64(3) yes C296 . C295 . C297 . 108.26(3) yes C289 . C295 . C298 . 110.66(3) yes C296 . C295 . C298 . 108.27(3) yes C297 . C295 . C298 . 108.27(3) yes C295 . C296 . H2961 . 110.0 no C295 . C296 . H2962 . 109.2 no H2961 . C296 . H2962 . 109.5 no C295 . C296 . H2963 . 109.2 no H2961 . C296 . H2963 . 109.5 no H2962 . C296 . H2963 . 109.5 no C295 . C297 . H2971 . 107.5 no C295 . C297 . H2972 . 109.6 no H2971 . C297 . H2972 . 109.5 no C295 . C297 . H2973 . 111.3 no H2971 . C297 . H2973 . 109.5 no H2972 . C297 . H2973 . 109.5 no C295 . C298 . H2981 . 111.0 no C295 . C298 . H2982 . 109.8 no H2981 . C298 . H2982 . 109.5 no C295 . C298 . H2983 . 107.6 no H2981 . C298 . H2983 . 109.5 no H2982 . C298 . H2983 . 109.5 no H991 . C99 . H992 . 109.5 no H991 . C99 . H993 . 109.5 no H992 . C99 . H993 . 109.5 no H1001 . C100 . H1002 . 109.5 no H1001 . C100 . H1003 . 109.5 no H1002 . C100 . H1003 . 109.5 no C18 . C101 . C102 . 120.0(4) yes C18 . C101 . C106 . 120.5(4) yes C102 . C101 . C106 . 119.4(4) yes C101 . C102 . C103 . 119.6(4) yes C101 . C102 . H1021 . 119.4 no C103 . C102 . H1021 . 121.0 no C102 . C103 . C104 . 120.7(4) yes C102 . C103 . H1031 . 119.6 no C104 . C103 . H1031 . 119.7 no C103 . C104 . C105 . 119.8(4) yes C103 . C104 . H1041 . 121.2 no C105 . C104 . H1041 . 119.0 no C104 . C105 . C106 . 121.0(4) yes C104 . C105 . H1051 . 120.4 no C106 . C105 . H1051 . 118.6 no C105 . C106 . C101 . 119.4(4) yes C105 . C106 . H1061 . 120.7 no C101 . C106 . H1061 . 119.9 no C20 . C107 . C108 . 174.5(5) yes C107 . C108 . C109 . 178.3(6) yes C108 . C109 . C110 . 177.1(7) yes C70 . C110 . C109 . 178.5(5) yes C68 . C111 . C112 . 121.0(4) yes C68 . C111 . C116 . 120.7(4) yes C112 . C111 . C116 . 118.3(4) yes C111 . C112 . C113 . 120.1(4) yes C111 . C112 . H1121 . 121.9 no C113 . C112 . H1121 . 117.9 no C112 . C113 . C114 . 121.4(5) yes C112 . C113 . H1131 . 118.3 no C114 . C113 . H1131 . 120.0 no C113 . C114 . C115 . 118.7(4) yes C113 . C114 . H1141 . 119.7 no C115 . C114 . H1141 . 121.6 no C114 . C115 . C116 . 120.6(4) yes C114 . C115 . H1151 . 119.6 no C116 . C115 . H1151 . 119.7 no C111 . C116 . C115 . 120.8(4) yes C111 . C116 . H1161 . 118.8 no C115 . C116 . H1161 . 120.4 no N122 . C121 . C126 . 123.1(5) yes N122 . C121 . C134 . 118.9(5) yes C126 . C121 . C134 . 118.0(5) yes C121 . N122 . C123 . 120.4(5) yes N122 . C123 . C124 . 120.4(6) yes N122 . C123 . C135 . 117.7(5) yes C124 . C123 . C135 . 121.8(6) yes C123 . C124 . C125 . 119.6(6) yes C123 . C124 . H1241 . 120.4 no C125 . C124 . H1241 . 119.4 no C124 . C125 . C126 . 122.0(7) yes C124 . C125 . H1251 . 120.6 no C126 . C125 . H1251 . 117.1 no C121 . C126 . C125 . 114.4(6) yes C121 . C126 . C127 . 120.6(6) yes C125 . C126 . C127 . 125.0(6) yes C126 . C127 . C128 . 120.9(6) yes C126 . C127 . H1271 . 119.1 no C128 . C127 . H1271 . 120.0 no C127 . C128 . C129 . 122.3(6) yes C127 . C128 . H1281 . 119.2 no C129 . C128 . H1281 . 118.5 no C128 . C129 . C130 . 124.3(6) yes C128 . C129 . C134 . 118.2(6) yes C130 . C129 . C134 . 117.5(5) yes C129 . C130 . C131 . 121.0(5) yes C129 . C130 . H1301 . 119.7 no C131 . C130 . H1301 . 119.3 no C130 . C131 . C132 . 119.1(5) yes C130 . C131 . H1311 . 120.9 no C132 . C131 . H1311 . 120.0 no C131 . C132 . N133 . 120.3(5) yes C131 . C132 . C141 . 122.5(5) yes N133 . C132 . C141 . 117.2(4) yes C132 . N133 . C134 . 119.9(4) yes C121 . C134 . C129 . 120.0(5) yes C121 . C134 . N133 . 117.8(5) yes C129 . C134 . N133 . 122.2(5) yes C123 . C135 . C136 . 121.1(5) yes C123 . C135 . C140 . 123.7(7) yes C136 . C135 . C140 . 114.9(7) yes C135 . C136 . C137 . 122.5(6) yes C135 . C136 . H1361 . 120.3 no C137 . C136 . H1361 . 117.1 no C136 . C137 . C138 . 122.1(8) yes C136 . C137 . H1371 . 118.6 no C138 . C137 . H1371 . 118.9 no C137 . C138 . C139 . 116.4(7) yes C137 . C138 . O161 . 120.3(12) yes C139 . C138 . O161 . 123.3(12) yes C137 . C138 . C139 . 116.4(7) yes C137 . C138 . O261 . 117.3(8) yes C139 . C138 . O261 . 126.3(8) yes C138 . C139 . C140 . 122.0(8) yes C138 . C139 . H1391 . 118.2 no C140 . C139 . H1391 . 119.7 no C139 . C140 . C135 . 121.9(9) yes C139 . C140 . H1401 . 121.0 no C135 . C140 . H1401 . 117.0 no C132 . C141 . C142 . 122.4(5) yes C132 . C141 . C146 . 120.3(5) yes C142 . C141 . C146 . 117.3(5) yes C141 . C142 . C143 . 121.2(5) yes C141 . C142 . H1421 . 117.3 no C143 . C142 . H1421 . 121.4 no C142 . C143 . C144 . 121.2(5) yes C142 . C143 . H1431 . 120.9 no C144 . C143 . H1431 . 117.8 no C143 . C144 . C145 . 118.6(4) yes C143 . C144 . O153 . 113.0(5) yes C145 . C144 . O153 . 128.2(4) yes C143 . C144 . C145 . 118.6(4) yes C143 . C144 . O253 . 123.3(5) yes C145 . C144 . O253 . 117.8(5) yes C144 . C145 . C146 . 120.4(5) yes C144 . C145 . H1451 . 118.7 no C146 . C145 . H1451 . 120.8 no C141 . C146 . C145 . 121.4(6) yes C141 . C146 . H1461 . 119.2 no C145 . C146 . H1461 . 119.4 no C148 . C147 . C152 . 120.81(6) yes C148 . C147 . H1471 . 122.0 no C152 . C147 . H1471 . 117.1 no C147 . C148 . C149 . 121.12(6) yes C147 . C148 . O160 . 120.86(6) yes C149 . C148 . O160 . 117.64(6) yes C148 . C149 . C150 . 118.17(6) yes C148 . C149 . H1491 . 119.0 no C150 . C149 . H1491 . 122.4 no C149 . C150 . C151 . 120.56(6) yes C149 . C150 . H1501 . 119.0 no C151 . C150 . H1501 . 120.4 no C150 . C151 . C152 . 118.20(6) yes C150 . C151 . H1511 . 119.9 no C152 . C151 . H1511 . 121.5 no C151 . C152 . C147 . 121.10(5) yes C151 . C152 . O168 . 117.54(6) yes C147 . C152 . O168 . 120.83(6) yes C144 . O153 . C154 . 122.26(6) yes O153 . C154 . C155 . 111.88(6) yes O153 . C154 . H1541 . 110.2 no C155 . C154 . H1541 . 103.6 no O153 . C154 . H1542 . 105.2 no C155 . C154 . H1542 . 116.2 no H1541 . C154 . H1542 . 109.7 no C154 . C155 . C156 . 103.60(6) yes C154 . C155 . H1551 . 113.5 no C156 . C155 . H1551 . 109.6 no C154 . C155 . H1552 . 105.4 no C156 . C155 . H1552 . 115.2 no H1551 . C155 . H1552 . 109.4 no C155 . C156 . C157 . 108.86(6) yes C155 . C156 . H1561 . 106.4 no C157 . C156 . H1561 . 98.3 no C155 . C156 . H1562 . 108.6 no C157 . C156 . H1562 . 123.3 no H1561 . C156 . H1562 . 109.9 no C156 . C157 . C158 . 108.87(6) yes C156 . C157 . H1571 . 111.1 no C158 . C157 . H1571 . 97.1 no C156 . C157 . H1572 . 96.8 no C158 . C157 . H1572 . 133.0 no H1571 . C157 . H1572 . 109.8 no C157 . C158 . C159 . 103.57(6) yes C157 . C158 . H1581 . 133.7 no C159 . C158 . H1581 . 115.1 no C157 . C158 . H1582 . 92.0 no C159 . C158 . H1582 . 92.3 no H1581 . C158 . H1582 . 110.1 no C158 . C159 . O160 . 111.83(6) yes C158 . C159 . H1591 . 109.0 no O160 . C159 . H1591 . 109.3 no C158 . C159 . H1592 . 108.7 no O160 . C159 . H1592 . 108.5 no H1591 . C159 . H1592 . 109.5 no C159 . O160 . C148 . 122.30(6) yes C138 . O161 . C162 . 122.27(7) yes O161 . C162 . C163 . 111.86(7) yes O161 . C162 . H1621 . 113.0 no C163 . C162 . H1621 . 102.4 no O161 . C162 . H1622 . 111.8 no C163 . C162 . H1622 . 107.8 no H1621 . C162 . H1622 . 109.5 no C162 . C163 . C164 . 103.54(7) yes C162 . C163 . H1631 . 110.7 no C164 . C163 . H1631 . 105.6 no C162 . C163 . H1632 . 113.6 no C164 . C163 . H1632 . 113.6 no H1631 . C163 . H1632 . 109.5 no C163 . C164 . C165 . 108.86(7) yes C163 . C164 . H1641 . 107.6 no C165 . C164 . H1641 . 116.8 no C163 . C164 . H1642 . 102.1 no C165 . C164 . H1642 . 110.8 no H1641 . C164 . H1642 . 109.5 no C164 . C165 . C166 . 108.86(7) yes C164 . C165 . H1651 . 101.7 no C166 . C165 . H1651 . 107.0 no C164 . C165 . H1652 . 112.6 no C166 . C165 . H1652 . 116.1 no H1651 . C165 . H1652 . 109.5 no C165 . C166 . C167 . 103.54(7) yes C165 . C166 . H1661 . 119.2 no C167 . C166 . H1661 . 107.8 no C165 . C166 . H1662 . 113.6 no C167 . C166 . H1662 . 101.3 no H1661 . C166 . H1662 . 109.5 no C166 . C167 . O168 . 111.86(7) yes C166 . C167 . H1671 . 108.4 no O168 . C167 . H1671 . 108.0 no C166 . C167 . H1672 . 109.3 no O168 . C167 . H1672 . 109.8 no H1671 . C167 . H1672 . 109.5 no C167 . O168 . C152 . 122.29(7) yes C248 . C247 . C252 . 120.80(6) yes C248 . C247 . H2471 . 119.2 no C252 . C247 . H2471 . 119.8 no C247 . C248 . C249 . 121.11(6) yes C247 . C248 . O260 . 120.86(6) yes C249 . C248 . O260 . 117.59(6) yes C248 . C249 . C250 . 118.18(6) yes C248 . C249 . H2491 . 116.5 no C250 . C249 . H2491 . 125.1 no C249 . C250 . C251 . 120.56(6) yes C249 . C250 . H2501 . 120.5 no C251 . C250 . H2501 . 118.7 no C250 . C251 . C252 . 118.18(6) yes C250 . C251 . H2511 . 121.7 no C252 . C251 . H2511 . 119.9 no C251 . C252 . C247 . 121.06(6) yes C251 . C252 . O268 . 117.53(6) yes C247 . C252 . O268 . 120.81(6) yes C144 . O253 . C254 . 122.29(7) yes O253 . C254 . C255 . 111.87(7) yes O253 . C254 . H2541 . 102.8 no C255 . C254 . H2541 . 109.8 no O253 . C254 . H2542 . 102.6 no C255 . C254 . H2542 . 119.2 no H2541 . C254 . H2542 . 109.2 no C254 . C255 . C256 . 103.56(7) yes C254 . C255 . H2551 . 98.7 no C256 . C255 . H2551 . 118.8 no C254 . C255 . H2552 . 129.1 no C256 . C255 . H2552 . 99.3 no H2551 . C255 . H2552 . 109.0 no C255 . C256 . C257 . 108.86(7) yes C255 . C256 . H2561 . 109.4 no C257 . C256 . H2561 . 108.4 no C255 . C256 . H2562 . 110.4 no C257 . C256 . H2562 . 110.3 no H2561 . C256 . H2562 . 109.5 no C256 . C257 . C258 . 108.84(7) yes C256 . C257 . H2571 . 109.1 no C258 . C257 . H2571 . 113.2 no C256 . C257 . H2572 . 108.9 no C258 . C257 . H2572 . 107.2 no H2571 . C257 . H2572 . 109.5 no C257 . C258 . C259 . 103.56(7) yes C257 . C258 . H2581 . 108.0 no C259 . C258 . H2581 . 110.2 no C257 . C258 . H2582 . 114.2 no C259 . C258 . H2582 . 111.3 no H2581 . C258 . H2582 . 109.5 no C258 . C259 . O260 . 111.87(7) yes C258 . C259 . H2591 . 109.4 no O260 . C259 . H2591 . 105.1 no C258 . C259 . H2592 . 109.0 no O260 . C259 . H2592 . 111.9 no H2591 . C259 . H2592 . 109.5 no C259 . O260 . C248 . 122.27(7) yes C138 . O261 . C262 . 122.29(7) yes O261 . C262 . C263 . 111.86(7) yes O261 . C262 . H2621 . 109.9 no C263 . C262 . H2621 . 108.3 no O261 . C262 . H2622 . 109.2 no C263 . C262 . H2622 . 108.0 no H2621 . C262 . H2622 . 109.5 no C262 . C263 . C264 . 103.55(7) yes C262 . C263 . H2631 . 106.6 no C264 . C263 . H2631 . 104.5 no C262 . C263 . H2632 . 115.7 no C264 . C263 . H2632 . 115.9 no H2631 . C263 . H2632 . 109.7 no C263 . C264 . C265 . 108.85(7) yes C263 . C264 . H2641 . 110.9 no C265 . C264 . H2641 . 117.5 no C263 . C264 . H2642 . 99.1 no C265 . C264 . H2642 . 109.5 no H2641 . C264 . H2642 . 109.5 no C264 . C265 . C266 . 108.86(7) yes C264 . C265 . H2651 . 103.4 no C266 . C265 . H2651 . 110.1 no C264 . C265 . H2652 . 118.0 no C266 . C265 . H2652 . 106.9 no H2651 . C265 . H2652 . 109.5 no C265 . C266 . C267 . 103.54(7) yes C265 . C266 . H2661 . 111.0 no C267 . C266 . H2661 . 94.5 no C265 . C266 . H2662 . 117.6 no C267 . C266 . H2662 . 118.3 no H2661 . C266 . H2662 . 109.5 no C266 . C267 . O268 . 111.87(7) yes C266 . C267 . H2671 . 92.8 no O268 . C267 . H2671 . 118.5 no C266 . C267 . H2672 . 123.5 no O268 . C267 . H2672 . 102.3 no H2671 . C267 . H2672 . 109.0 no C267 . O268 . C252 . 122.29(7) yes Cl302 . C301 . Cl303 . 112.9(7) yes Cl302 . C301 . Cl304 . 117.0(6) yes Cl303 . C301 . Cl304 . 103.8(5) yes Cl302 . C301 . H3011 . 104.6 no Cl303 . C301 . H3011 . 109.9 no Cl304 . C301 . H3011 . 108.5 no Cl306 . C305 . Cl307 . 109.8(7) yes Cl306 . C305 . Cl308 . 111.1(7) yes Cl307 . C305 . Cl308 . 116.6(9) yes Cl306 . C305 . H3051 . 105.8 no Cl307 . C305 . H3051 . 104.5 no Cl308 . C305 . H3051 . 108.3 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C32 . H323 . C232 . 121.9 0.950 1.378 2.045(12) yes C33 . H2333 . C32 . 125.1 0.930 1.836 2.490(12) yes C92 . H923 . C263 2_675 166.4 0.950 1.969 2.901(12) yes C93 . H933 . C262 2_675 155.7 0.950 2.440 3.329(12) yes C114 . H1141 . C167 1_565 145.8 0.932 2.382 3.197(12) yes C147 . H1471 . C267 . 124.7 0.927 2.548 3.169(12) yes C157 . H1571 . O260 . 121.3 0.963 2.393 3.009(12) yes C159 . H1591 . C92 . 138.3 0.950 2.337 3.111(12) yes C259 . H1591 . C92 . 133 0.848 2.337 2.980(12) yes C167 . H1672 . C114 1_545 161.0 0.950 2.283 3.197(12) yes C159 . H2591 . C92 . 141.8 1.179 2.098 3.111(12) yes C259 . H2591 . C92 . 153.7 0.950 2.098 2.980(12) yes C262 . H2622 . C93 2_675 134.6 0.950 2.593 3.329(12) yes C263 . H2632 . C92 2_675 142.8 0.975 2.064 2.901(12) yes C301 . H3011 . N7 1_545 166.4 0.976 2.575 3.532(12) yes C301 . H3011 . C62 1_545 153.4 0.976 2.531 3.432(12) yes _iucr_refine_instruction_details_constraints ; # # Punched on 09/06/11 at 17:52:13 # #LIST 12 BLOCK SCALE X'S, U'S EQUIV PART(1001,OCC) PART(1002,OCC) WEIGHT -1 PART(1002,OCC) EQUIV PART(2001,OCC) PART(2002,OCC) WEIGHT -1 PART(2002,OCC) EQUIV PART(3001,OCC) PART(3002,OCC) WEIGHT -1 PART(3002,OCC) EQUIV PART(4001,OCC) PART(4002,OCC) WEIGHT -1 PART(4002,OCC) RIDE C ( 2,X'S) H ( 21,X'S) RIDE C ( 3,X'S) H ( 31,X'S) RIDE C ( 6,X'S) H ( 61,X'S) RIDE C ( 7,X'S) H ( 71,X'S) RIDE C ( 10,X'S) H ( 101,X'S) RIDE C ( 11,X'S) H ( 111,X'S) RIDE C ( 14,X'S) H ( 141,X'S) RIDE C ( 15,X'S) H ( 151,X'S) RIDE C ( 22,X'S) H ( 221,X'S) RIDE C ( 24,X'S) H ( 241,X'S) RIDE C ( 26,X'S) H ( 261,X'S) RIDE C ( 28,X'S) H ( 281,X'S) H ( 282,X'S) H ( 283,X'S) RIDE C ( 29,X'S) H ( 291,X'S) H ( 292,X'S) H ( 293,X'S) RIDE C ( 30,X'S) H ( 301,X'S) H ( 302,X'S) H ( 303,X'S) RIDE C ( 32,X'S) H ( 321,X'S) H ( 322,X'S) H ( 323,X'S) RIDE C ( 33,X'S) H ( 331,X'S) H ( 332,X'S) H ( 333,X'S) RIDE C ( 34,X'S) H ( 341,X'S) H ( 342,X'S) H ( 343,X'S) RIDE C ( 222,X'S) H (2221,X'S) RIDE C ( 224,X'S) H (2241,X'S) RIDE C ( 226,X'S) H (2261,X'S) RIDE C ( 228,X'S) H (2281,X'S) H (2282,X'S) H (2283,X'S) RIDE C ( 229,X'S) H (2291,X'S) H (2292,X'S) H (2293,X'S) RIDE C ( 230,X'S) H (2301,X'S) H (2302,X'S) H (2303,X'S) RIDE C ( 232,X'S) H (2321,X'S) H (2322,X'S) H (2323,X'S) RIDE C ( 233,X'S) H (2331,X'S) H (2332,X'S) H (2333,X'S) RIDE C ( 234,X'S) H (2341,X'S) H (2342,X'S) H (2343,X'S) RIDE C ( 36,X'S) H ( 361,X'S) RIDE C ( 38,X'S) H ( 381,X'S) RIDE C ( 40,X'S) H ( 401,X'S) RIDE C ( 42,X'S) H ( 421,X'S) H ( 422,X'S) H ( 423,X'S) RIDE C ( 43,X'S) H ( 433,X'S) H ( 432,X'S) H ( 431,X'S) RIDE C ( 44,X'S) H ( 443,X'S) H ( 442,X'S) H ( 441,X'S) RIDE C ( 46,X'S) H ( 461,X'S) H ( 463,X'S) H ( 462,X'S) RIDE C ( 47,X'S) H ( 471,X'S) H ( 473,X'S) H ( 472,X'S) RIDE C ( 48,X'S) H ( 481,X'S) H ( 482,X'S) H ( 483,X'S) RIDE O ( 1,X'S) H ( 11,X'S) RIDE C ( 49,X'S) H ( 491,X'S) H ( 492,X'S) H ( 493,X'S) RIDE C ( 52,X'S) H ( 521,X'S) RIDE C ( 53,X'S) H ( 531,X'S) RIDE C ( 56,X'S) H ( 561,X'S) RIDE C ( 57,X'S) H ( 571,X'S) RIDE C ( 60,X'S) H ( 601,X'S) RIDE C ( 61,X'S) H ( 611,X'S) RIDE C ( 64,X'S) H ( 641,X'S) RIDE C ( 65,X'S) H ( 651,X'S) RIDE C ( 72,X'S) H ( 721,X'S) RIDE C ( 74,X'S) H ( 741,X'S) RIDE C ( 76,X'S) H ( 761,X'S) RIDE C ( 78,X'S) H ( 781,X'S) H ( 782,X'S) H ( 783,X'S) RIDE C ( 79,X'S) H ( 792,X'S) H ( 791,X'S) H ( 793,X'S) RIDE C ( 80,X'S) H ( 802,X'S) H ( 801,X'S) H ( 803,X'S) RIDE C ( 82,X'S) H ( 823,X'S) H ( 822,X'S) H ( 821,X'S) RIDE C ( 83,X'S) H ( 833,X'S) H ( 832,X'S) H ( 831,X'S) RIDE C ( 84,X'S) H ( 841,X'S) H ( 843,X'S) H ( 842,X'S) RIDE C ( 86,X'S) H ( 861,X'S) RIDE C ( 88,X'S) H ( 881,X'S) RIDE C ( 90,X'S) H ( 901,X'S) RIDE C ( 92,X'S) H ( 921,X'S) H ( 922,X'S) H ( 923,X'S) RIDE C ( 93,X'S) H ( 931,X'S) H ( 932,X'S) H ( 933,X'S) RIDE C ( 94,X'S) H ( 941,X'S) H ( 942,X'S) H ( 943,X'S) RIDE C ( 96,X'S) H ( 961,X'S) H ( 962,X'S) H ( 963,X'S) RIDE C ( 97,X'S) H ( 971,X'S) H ( 972,X'S) H ( 973,X'S) RIDE C ( 98,X'S) H ( 981,X'S) H ( 982,X'S) H ( 983,X'S) RIDE C ( 286,X'S) H (2861,X'S) RIDE C ( 288,X'S) H (2881,X'S) RIDE C ( 290,X'S) H (2901,X'S) RIDE C ( 292,X'S) H (2921,X'S) H (2922,X'S) H (2923,X'S) RIDE C ( 293,X'S) H (2931,X'S) H (2932,X'S) H (2933,X'S) RIDE C ( 294,X'S) H (2941,X'S) H (2942,X'S) H (2943,X'S) RIDE C ( 296,X'S) H (2961,X'S) H (2962,X'S) H (2963,X'S) RIDE C ( 297,X'S) H (2971,X'S) H (2972,X'S) H (2973,X'S) RIDE C ( 298,X'S) H (2981,X'S) H (2982,X'S) H (2983,X'S) RIDE O ( 2,X'S) H ( 22,X'S) H ( 23,X'S) RIDE C ( 99,X'S) H ( 991,X'S) H ( 992,X'S) H ( 993,X'S) RIDE C ( 100,X'S) H (1001,X'S) H (1002,X'S) H (1003,X'S) RIDE C ( 102,X'S) H (1021,X'S) RIDE C ( 103,X'S) H (1031,X'S) RIDE C ( 104,X'S) H (1041,X'S) RIDE C ( 105,X'S) H (1051,X'S) RIDE C ( 106,X'S) H (1061,X'S) RIDE C ( 112,X'S) H (1121,X'S) RIDE C ( 113,X'S) H (1131,X'S) RIDE C ( 114,X'S) H (1141,X'S) RIDE C ( 115,X'S) H (1151,X'S) RIDE C ( 116,X'S) H (1161,X'S) RIDE C ( 124,X'S) H (1241,X'S) RIDE C ( 125,X'S) H (1251,X'S) RIDE C ( 127,X'S) H (1271,X'S) RIDE C ( 128,X'S) H (1281,X'S) RIDE C ( 130,X'S) H (1301,X'S) RIDE C ( 131,X'S) H (1311,X'S) RIDE C ( 136,X'S) H (1361,X'S) RIDE C ( 137,X'S) H (1371,X'S) RIDE C ( 139,X'S) H (1391,X'S) RIDE C ( 140,X'S) H (1401,X'S) RIDE C ( 142,X'S) H (1421,X'S) RIDE C ( 143,X'S) H (1431,X'S) RIDE C ( 145,X'S) H (1451,X'S) RIDE C ( 146,X'S) H (1461,X'S) RIDE C ( 147,X'S) H (1471,X'S) RIDE C ( 149,X'S) H (1491,X'S) RIDE C ( 150,X'S) H (1501,X'S) RIDE C ( 151,X'S) H (1511,X'S) RIDE C ( 154,X'S) H (1541,X'S) H (1542,X'S) RIDE C ( 155,X'S) H (1552,X'S) H (1551,X'S) RIDE C ( 156,X'S) H (1561,X'S) H (1562,X'S) RIDE C ( 157,X'S) H (1572,X'S) H (1571,X'S) RIDE C ( 158,X'S) H (1582,X'S) H (1581,X'S) RIDE C ( 159,X'S) H (1591,X'S) H (1592,X'S) RIDE C ( 162,X'S) H (1622,X'S) H (1621,X'S) RIDE C ( 163,X'S) H (1631,X'S) H (1632,X'S) RIDE C ( 164,X'S) H (1642,X'S) H (1641,X'S) RIDE C ( 165,X'S) H (1651,X'S) H (1652,X'S) RIDE C ( 166,X'S) H (1662,X'S) H (1661,X'S) RIDE C ( 167,X'S) H (1672,X'S) H (1671,X'S) RIDE C ( 247,X'S) H (2471,X'S) RIDE C ( 249,X'S) H (2491,X'S) RIDE C ( 250,X'S) H (2501,X'S) RIDE C ( 251,X'S) H (2511,X'S) RIDE C ( 254,X'S) H (2541,X'S) H (2542,X'S) RIDE C ( 255,X'S) H (2552,X'S) H (2551,X'S) RIDE C ( 256,X'S) H (2561,X'S) H (2562,X'S) RIDE C ( 257,X'S) H (2572,X'S) H (2571,X'S) RIDE C ( 258,X'S) H (2582,X'S) H (2581,X'S) RIDE C ( 259,X'S) H (2591,X'S) H (2592,X'S) RIDE C ( 262,X'S) H (2622,X'S) H (2621,X'S) RIDE C ( 263,X'S) H (2631,X'S) H (2632,X'S) RIDE C ( 264,X'S) H (2642,X'S) H (2641,X'S) RIDE C ( 265,X'S) H (2651,X'S) H (2652,X'S) RIDE C ( 266,X'S) H (2662,X'S) H (2661,X'S) RIDE C ( 267,X'S) H (2672,X'S) H (2671,X'S) RIDE C ( 301,X'S) H (3011,X'S) RIDE C ( 305,X'S) H (3051,X'S) END ; _iucr_refine_instruction_details_restraints ; # # Punched on 09/06/11 at 17:52:13 # #LIST 16 REM SAME C(23) C(27) C(28) C(29) C(30) AND REM CONT C(23) C(27) C(29) C(30) C(28) AND REM CONT C(23) C(27) C(30) C(28) C(29) AND REM CONT C(25) C(31) C(32) C(33) C(34) AND REM CONT C(25) C(31) C(33) C(34) C(32) AND REM CONT C(25) C(31) C(34) C(32) C(33) AND REM CONT C(37) C(41) C(42) C(43) C(44) AND REM CONT C(37) C(41) C(43) C(44) C(42) AND REM CONT C(37) C(41) C(44) C(42) C(43) AND REM CONT C(39) C(45) C(46) C(47) C(48) AND REM CONT C(39) C(45) C(47) C(48) C(46) AND REM CONT C(39) C(45) C(48) C(46) C(47) AND REM CONT C(73) C(77) C(78) C(79) C(80) AND REM CONT C(73) C(77) C(79) C(80) C(78) AND REM CONT C(73) C(77) C(80) C(78) C(79) AND REM CONT C(75) C(81) C(82) C(83) C(84) AND REM CONT C(75) C(81) C(83) C(84) C(82) AND REM CONT C(75) C(81) C(84) C(82) C(83) AND REM CONT C(87) C(91) C(92) C(93) C(94) AND REM CONT C(87) C(91) C(93) C(94) C(92) AND REM CONT C(87) C(91) C(94) C(92) C(93) AND REM CONT C(89) C(95) C(96) C(97) C(98) AND REM CONT C(89) C(95) C(97) C(98) C(96) AND REM CONT C(89) C(95) C(98) C(96) C(97) SIMU C(23) C(27) C(28) C(29) C(30) AND CONT C(23) C(27) C(29) C(30) C(28) AND CONT C(23) C(27) C(30) C(28) C(29) AND CONT C(25) C(31) C(32) C(33) C(34) AND CONT C(25) C(31) C(33) C(34) C(32) AND CONT C(25) C(31) C(34) C(32) C(33) AND CONT C(37) C(41) C(42) C(43) C(44) AND CONT C(37) C(41) C(43) C(44) C(42) AND CONT C(37) C(41) C(44) C(42) C(43) AND CONT C(39) C(45) C(46) C(47) C(48) AND CONT C(39) C(45) C(47) C(48) C(46) AND CONT C(39) C(45) C(48) C(46) C(47) AND CONT C(73) C(77) C(78) C(79) C(80) AND CONT C(73) C(77) C(79) C(80) C(78) AND CONT C(73) C(77) C(80) C(78) C(79) AND CONT C(75) C(81) C(82) C(83) C(84) AND CONT C(75) C(81) C(83) C(84) C(82) AND CONT C(75) C(81) C(84) C(82) C(83) AND CONT C(87) C(91) C(92) C(93) C(94) AND CONT C(87) C(91) C(93) C(94) C(92) AND CONT C(87) C(91) C(94) C(92) C(93) AND CONT C(89) C(95) C(96) C(97) C(98) AND CONT C(89) C(95) C(97) C(98) C(96) AND CONT C(89) C(95) C(98) C(96) C(97) DELU C(23) C(27) C(28) C(29) C(30) AND CONT C(23) C(27) C(29) C(30) C(28) AND CONT C(23) C(27) C(30) C(28) C(29) AND CONT C(25) C(31) C(32) C(33) C(34) AND CONT C(25) C(31) C(33) C(34) C(32) AND CONT C(25) C(31) C(34) C(32) C(33) AND CONT C(37) C(41) C(42) C(43) C(44) AND CONT C(37) C(41) C(43) C(44) C(42) AND CONT C(37) C(41) C(44) C(42) C(43) AND CONT C(39) C(45) C(46) C(47) C(48) AND CONT C(39) C(45) C(47) C(48) C(46) AND CONT C(39) C(45) C(48) C(46) C(47) AND CONT C(73) C(77) C(78) C(79) C(80) AND CONT C(73) C(77) C(79) C(80) C(78) AND CONT C(73) C(77) C(80) C(78) C(79) AND CONT C(75) C(81) C(82) C(83) C(84) AND CONT C(75) C(81) C(83) C(84) C(82) AND CONT C(75) C(81) C(84) C(82) C(83) AND CONT C(87) C(91) C(92) C(93) C(94) AND CONT C(87) C(91) C(93) C(94) C(92) AND CONT C(87) C(91) C(94) C(92) C(93) AND CONT C(89) C(95) C(96) C(97) C(98) AND CONT C(89) C(95) C(97) C(98) C(96) AND CONT C(89) C(95) C(98) C(96) C(97) SAME C(144) O(153) C(154) C(155) C(156) CONT C(157) C(158) C(159) O(160) C(148) AND CONT C(148) O(160) C(159) C(158) C(157) CONT C(156) C(155) C(154) O(153) C(144) AND CONT C(138) O(161) C(162) C(163) C(164) CONT C(165) C(166) C(167) O(168) C(152) AND CONT C(152) O(168) C(167) C(166) C(165) CONT C(164) C(163) C(162) O(161) C(138) AND CONT C(144) O(253) C(254) C(255) C(256) CONT C(257) C(258) C(259) O(260) C(248) AND CONT C(248) O(260) C(259) C(258) C(257) CONT C(256) C(255) C(254) O(253) C(144) AND CONT C(138) O(261) C(262) C(263) C(264) CONT C(265) C(266) C(267) O(268) C(252) AND CONT C(252) O(268) C(267) C(266) C(265) CONT C(264) C(263) C(262) O(261) C(138) DELU 0.01 C(144) O(153) C(154) C(155) C(156) CONT C(157) C(158) C(159) O(160) C(148) AND CONT C(148) O(160) C(159) C(158) C(157) CONT C(156) C(155) C(154) O(153) C(144) AND CONT C(138) O(161) C(162) C(163) C(164) CONT C(165) C(166) C(167) O(168) C(152) AND CONT C(152) O(168) C(167) C(166) C(165) CONT C(164) C(163) C(162) O(161) C(138) AND CONT C(144) O(253) C(254) C(255) C(256) CONT C(257) C(258) C(259) O(260) C(248) AND CONT C(248) O(260) C(259) C(258) C(257) CONT C(256) C(255) C(254) O(253) C(144) AND CONT C(138) O(261) C(262) C(263) C(264) CONT C(265) C(266) C(267) O(268) C(252) AND CONT C(252) O(268) C(267) C(266) C(265) CONT C(264) C(263) C(262) O(261) C(138) SIMU 0.01 C(144) O(153) C(154) C(155) C(156) CONT C(157) C(158) C(159) O(160) C(148) AND CONT C(148) O(160) C(159) C(158) C(157) CONT C(156) C(155) C(154) O(153) C(144) AND CONT C(138) O(161) C(162) C(163) C(164) CONT C(165) C(166) C(167) O(168) C(152) AND CONT C(152) O(168) C(167) C(166) C(165) CONT C(164) C(163) C(162) O(161) C(138) AND CONT C(144) O(253) C(254) C(255) C(256) CONT C(257) C(258) C(259) O(260) C(248) AND CONT C(248) O(260) C(259) C(258) C(257) CONT C(256) C(255) C(254) O(253) C(144) AND CONT C(138) O(261) C(262) C(263) C(264) CONT C(265) C(266) C(267) O(268) C(252) AND CONT C(252) O(268) C(267) C(266) C(265) CONT C(264) C(263) C(262) O(261) C(138) PLANAR C(147) C(148) C(149) C(150) C(151) C(152) PLANAR C(247) C(248) C(249) C(250) C(251) C(252) SAME C(147) C(148) C(149) C(150) C(151) C(152) O(160) O(168) AND CONT C(147) C(152) C(151) C(150) C(149) C(148) O(168) O(160) AND CONT C(247) C(248) C(249) C(250) C(251) C(252) O(260) O(268) AND CONT C(247) C(252) C(251) C(250) C(249) C(248) O(268) O(260) DELU 0.01 CONT C(147) C(148) C(149) C(150) C(151) C(152) O(160) O(168) AND CONT C(147) C(152) C(151) C(150) C(149) C(148) O(168) O(160) AND CONT C(247) C(248) C(249) C(250) C(251) C(252) O(260) O(268) AND CONT C(247) C(252) C(251) C(250) C(249) C(248) O(268) O(260) SIMU 0.01 CONT C(147) C(148) C(149) C(150) C(151) C(152) O(160) O(168) AND CONT C(147) C(152) C(151) C(150) C(149) C(148) O(168) O(160) AND CONT C(247) C(248) C(249) C(250) C(251) C(252) O(260) O(268) AND CONT C(247) C(252) C(251) C(250) C(249) C(248) O(268) O(260) SAME C(17) C(21) C(22) C(23) C(24) C(25) C(26) CONT C(27) C(28) C(29) C(30) C(31) C(32) C(33) C(34) AND CONT C(17) C(21) C(22) C(23) C(24) C(25) C(26) CONT C(27) C(29) C(30) C(28) C(31) C(33) C(34) C(32) AND CONT C(17) C(21) C(22) C(23) C(24) C(25) C(26) CONT C(27) C(30) C(28) C(29) C(31) C(34) C(32) C(33) AND CONT C(17) C(21) C(26) C(25) C(24) C(23) C(22) CONT C(31) C(32) C(33) C(34) C(27) C(28) C(29) C(30) AND CONT C(17) C(21) C(26) C(25) C(24) C(23) C(22) CONT C(31) C(33) C(34) C(32) C(27) C(29) C(30) C(28) AND CONT C(17) C(21) C(26) C(25) C(24) C(23) C(22) CONT C(31) C(34) C(32) C(33) C(27) C(30) C(28) C(29) AND CONT C(17) C(221) C(222) C(223) C(224) C(225) C(226) CONT C(227) C(228) C(229) C(230) C(231) C(232) C(233) C(234) AND CONT C(17) C(221) C(222) C(223) C(224) C(225) C(226) CONT C(227) C(229) C(230) C(228) C(231) C(233) C(234) C(232) AND CONT C(17) C(221) C(222) C(223) C(224) C(225) C(226) CONT C(227) C(230) C(228) C(229) C(231) C(234) C(232) C(233) AND CONT C(17) C(221) C(226) C(225) C(224) C(223) C(222) CONT C(231) C(232) C(233) C(234) C(227) C(228) C(229) C(230) AND CONT C(17) C(221) C(226) C(225) C(224) C(223) C(222) CONT C(231) C(233) C(234) C(232) C(227) C(229) C(230) C(228) AND CONT C(17) C(221) C(226) C(225) C(224) C(223) C(222) CONT C(231) C(234) C(232) C(233) C(227) C(230) C(228) C(229) DELU 0.01 C(17) C(21) C(22) C(23) C(24) C(25) C(26) CONT C(27) C(28) C(29) C(30) C(31) C(32) C(33) C(34) AND CONT C(17) C(21) C(22) C(23) C(24) C(25) C(26) CONT C(27) C(29) C(30) C(28) C(31) C(33) C(34) C(32) AND CONT C(17) C(21) C(22) C(23) C(24) C(25) C(26) CONT C(27) C(30) C(28) C(29) C(31) C(34) C(32) C(33) AND CONT C(17) C(21) C(26) C(25) C(24) C(23) C(22) CONT C(31) C(32) C(33) C(34) C(27) C(28) C(29) C(30) AND CONT C(17) C(21) C(26) C(25) C(24) C(23) C(22) CONT C(31) C(33) C(34) C(32) C(27) C(29) C(30) C(28) AND CONT C(17) C(21) C(26) C(25) C(24) C(23) C(22) CONT C(31) C(34) C(32) C(33) C(27) C(30) C(28) C(29) AND CONT C(17) C(221) C(222) C(223) C(224) C(225) C(226) CONT C(227) C(228) C(229) C(230) C(231) C(232) C(233) C(234) AND CONT C(17) C(221) C(222) C(223) C(224) C(225) C(226) CONT C(227) C(229) C(230) C(228) C(231) C(233) C(234) C(232) AND CONT C(17) C(221) C(222) C(223) C(224) C(225) C(226) CONT C(227) C(230) C(228) C(229) C(231) C(234) C(232) C(233) AND CONT C(17) C(221) C(226) C(225) C(224) C(223) C(222) CONT C(231) C(232) C(233) C(234) C(227) C(228) C(229) C(230) AND CONT C(17) C(221) C(226) C(225) C(224) C(223) C(222) CONT C(231) C(233) C(234) C(232) C(227) C(229) C(230) C(228) AND CONT C(17) C(221) C(226) C(225) C(224) C(223) C(222) CONT C(231) C(234) C(232) C(233) C(227) C(230) C(228) C(229) SIMU 0.01 C(17) C(21) C(22) C(23) C(24) C(25) C(26) CONT C(27) C(28) C(29) C(30) C(31) C(32) C(33) C(34) AND CONT C(17) C(21) C(22) C(23) C(24) C(25) C(26) CONT C(27) C(29) C(30) C(28) C(31) C(33) C(34) C(32) AND CONT C(17) C(21) C(22) C(23) C(24) C(25) C(26) CONT C(27) C(30) C(28) C(29) C(31) C(34) C(32) C(33) AND CONT C(17) C(21) C(26) C(25) C(24) C(23) C(22) CONT C(31) C(32) C(33) C(34) C(27) C(28) C(29) C(30) AND CONT C(17) C(21) C(26) C(25) C(24) C(23) C(22) CONT C(31) C(33) C(34) C(32) C(27) C(29) C(30) C(28) AND CONT C(17) C(21) C(26) C(25) C(24) C(23) C(22) CONT C(31) C(34) C(32) C(33) C(27) C(30) C(28) C(29) AND CONT C(17) C(221) C(222) C(223) C(224) C(225) C(226) CONT C(227) C(228) C(229) C(230) C(231) C(232) C(233) C(234) AND CONT C(17) C(221) C(222) C(223) C(224) C(225) C(226) CONT C(227) C(229) C(230) C(228) C(231) C(233) C(234) C(232) AND CONT C(17) C(221) C(222) C(223) C(224) C(225) C(226) CONT C(227) C(230) C(228) C(229) C(231) C(234) C(232) C(233) AND CONT C(17) C(221) C(226) C(225) C(224) C(223) C(222) CONT C(231) C(232) C(233) C(234) C(227) C(228) C(229) C(230) AND CONT C(17) C(221) C(226) C(225) C(224) C(223) C(222) CONT C(231) C(233) C(234) C(232) C(227) C(229) C(230) C(228) AND CONT C(17) C(221) C(226) C(225) C(224) C(223) C(222) CONT C(231) C(234) C(232) C(233) C(227) C(230) C(228) C(229) SAME C(69) C(85) C(86) C(87) C(88) C(89) C(90) CONT C(91) C(92) C(93) C(94) C(95) C(96) C(97) C(98) AND CONT C(69) C(85) C(86) C(87) C(88) C(89) C(90) CONT C(91) C(93) C(94) C(92) C(95) C(97) C(98) C(96) AND CONT C(69) C(85) C(86) C(87) C(88) C(89) C(90) CONT C(91) C(94) C(92) C(93) C(95) C(98) C(96) C(97) AND CONT C(69) C(85) C(90) C(89) C(88) C(87) C(86) CONT C(95) C(96) C(97) C(98) C(91) C(92) C(93) C(94) AND CONT C(69) C(85) C(90) C(89) C(88) C(87) C(86) CONT C(95) C(97) C(98) C(96) C(91) C(93) C(94) C(92) AND CONT C(69) C(85) C(90) C(89) C(88) C(87) C(86) CONT C(95) C(98) C(96) C(97) C(91) C(94) C(92) C(93) AND CONT C(69) C(285) C(286) C(287) C(288) C(289) C(290) CONT C(291) C(292) C(293) C(294) C(295) C(296) C(297) C(298) AND CONT C(69) C(285) C(286) C(287) C(288) C(289) C(290) CONT C(291) C(293) C(294) C(292) C(295) C(297) C(298) C(296) AND CONT C(69) C(285) C(286) C(287) C(288) C(289) C(290) CONT C(291) C(294) C(292) C(293) C(295) C(298) C(296) C(297) AND CONT C(69) C(285) C(290) C(289) C(288) C(287) C(286) CONT C(295) C(296) C(297) C(298) C(291) C(292) C(293) C(294) AND CONT C(69) C(285) C(290) C(289) C(288) C(287) C(286) CONT C(295) C(297) C(298) C(296) C(291) C(293) C(294) C(292) AND CONT C(69) C(285) C(290) C(289) C(288) C(287) C(286) CONT C(295) C(298) C(296) C(297) C(291) C(294) C(292) C(293) SIMU 0.01 C(69) C(85) C(86) C(87) C(88) C(89) C(90) CONT C(91) C(92) C(93) C(94) C(95) C(96) C(97) C(98) AND CONT C(69) C(85) C(86) C(87) C(88) C(89) C(90) CONT C(91) C(93) C(94) C(92) C(95) C(97) C(98) C(96) AND CONT C(69) C(85) C(86) C(87) C(88) C(89) C(90) CONT C(91) C(94) C(92) C(93) C(95) C(98) C(96) C(97) AND CONT C(69) C(85) C(90) C(89) C(88) C(87) C(86) CONT C(95) C(96) C(97) C(98) C(91) C(92) C(93) C(94) AND CONT C(69) C(85) C(90) C(89) C(88) C(87) C(86) CONT C(95) C(97) C(98) C(96) C(91) C(93) C(94) C(92) AND CONT C(69) C(85) C(90) C(89) C(88) C(87) C(86) CONT C(95) C(98) C(96) C(97) C(91) C(94) C(92) C(93) AND CONT C(69) C(285) C(286) C(287) C(288) C(289) C(290) CONT C(291) C(292) C(293) C(294) C(295) C(296) C(297) C(298) AND CONT C(69) C(285) C(286) C(287) C(288) C(289) C(290) CONT C(291) C(293) C(294) C(292) C(295) C(297) C(298) C(296) AND CONT C(69) C(285) C(286) C(287) C(288) C(289) C(290) CONT C(291) C(294) C(292) C(293) C(295) C(298) C(296) C(297) AND CONT C(69) C(285) C(290) C(289) C(288) C(287) C(286) CONT C(295) C(296) C(297) C(298) C(291) C(292) C(293) C(294) AND CONT C(69) C(285) C(290) C(289) C(288) C(287) C(286) CONT C(295) C(297) C(298) C(296) C(291) C(293) C(294) C(292) AND CONT C(69) C(285) C(290) C(289) C(288) C(287) C(286) CONT C(295) C(298) C(296) C(297) C(291) C(294) C(292) C(293) DELU 0.01 C(69) C(85) C(86) C(87) C(88) C(89) C(90) CONT C(91) C(92) C(93) C(94) C(95) C(96) C(97) C(98) AND CONT C(69) C(85) C(86) C(87) C(88) C(89) C(90) CONT C(91) C(93) C(94) C(92) C(95) C(97) C(98) C(96) AND CONT C(69) C(85) C(86) C(87) C(88) C(89) C(90) CONT C(91) C(94) C(92) C(93) C(95) C(98) C(96) C(97) AND CONT C(69) C(85) C(90) C(89) C(88) C(87) C(86) CONT C(95) C(96) C(97) C(98) C(91) C(92) C(93) C(94) AND CONT C(69) C(85) C(90) C(89) C(88) C(87) C(86) CONT C(95) C(97) C(98) C(96) C(91) C(93) C(94) C(92) AND CONT C(69) C(85) C(90) C(89) C(88) C(87) C(86) CONT C(95) C(98) C(96) C(97) C(91) C(94) C(92) C(93) AND CONT C(69) C(285) C(286) C(287) C(288) C(289) C(290) CONT C(291) C(292) C(293) C(294) C(295) C(296) C(297) C(298) AND CONT C(69) C(285) C(286) C(287) C(288) C(289) C(290) CONT C(291) C(293) C(294) C(292) C(295) C(297) C(298) C(296) AND CONT C(69) C(285) C(286) C(287) C(288) C(289) C(290) CONT C(291) C(294) C(292) C(293) C(295) C(298) C(296) C(297) AND CONT C(69) C(285) C(290) C(289) C(288) C(287) C(286) CONT C(295) C(296) C(297) C(298) C(291) C(292) C(293) C(294) AND CONT C(69) C(285) C(290) C(289) C(288) C(287) C(286) CONT C(295) C(297) C(298) C(296) C(291) C(293) C(294) C(292) AND CONT C(69) C(285) C(290) C(289) C(288) C(287) C(286) CONT C(295) C(298) C(296) C(297) C(291) C(294) C(292) C(293) DIST 1.54,0.002 = CONT C(154) TO C(155) C(155) TO C(156) C(156) TO C(157) CONT C(157) TO C(158) C(158) TO C(159) CONT C(162) TO C(163) C(163) TO C(164) C(164) TO C(165) CONT C(165) TO C(166) C(166) TO C(167) CONT C(254) TO C(255) C(255) TO C(256) C(256) TO C(257) CONT C(257) TO C(258) C(258) TO C(259) CONT C(262) TO C(263) C(263) TO C(264) C(264) TO C(265) CONT C(265) TO C(266) C(266) TO C(267) DIST 1.38,0.01 = CONT O(1) TO C(49) CONT O(2) TO C(99) CONT O(2) TO C(100) DIST 0,0.001 = MEAN CONT C(21) TO C(24) C(22) TO C(25) C(23) TO C(26) CONT C(221) TO C(224) C(222) TO C(225) C(223) TO C(26) PLANAR C(135) C(136) C(137) C(138) C(139) C(140) O(161) O(261) PLANAR C(21) C(22) C(23) C(24) C(25) C(26) C(27) C(31) PLANAR C(221) C(222) C(223) C(224) C(225) C(226) C(227) C(231) REM DELU START (DO NOT REMOVE THIS LINE) VIBR .0, 0.00200 = ZN(1) TO N(1) VIBR .0, 0.00200 = ZN(1) TO N(2) VIBR .0, 0.00200 = ZN(1) TO N(3) VIBR .0, 0.00200 = ZN(1) TO N(4) VIBR .0, 0.00200 = ZN(1) TO O(1) VIBR .0, 0.00500 = N(2) TO N(1) VIBR .0, 0.00500 = N(3) TO N(1) VIBR .0, 0.00500 = N(3) TO N(2) VIBR .0, 0.00500 = N(4) TO N(1) VIBR .0, 0.00500 = N(4) TO N(2) VIBR .0, 0.00500 = N(4) TO N(3) VIBR .0, 0.00500 = O(1) TO N(1) VIBR .0, 0.00500 = O(1) TO N(2) VIBR .0, 0.00500 = O(1) TO N(3) VIBR .0, 0.00500 = O(1) TO N(4) VIBR .0, 0.00200 = N(1) TO C(1) VIBR .0, 0.00200 = N(1) TO C(4) VIBR .0, 0.00500 = C(1) TO ZN(1) VIBR .0, 0.00500 = C(4) TO ZN(1) VIBR .0, 0.00500 = C(4) TO C(1) VIBR .0, 0.00200 = N(2) TO C(5) VIBR .0, 0.00200 = N(2) TO C(8) VIBR .0, 0.00500 = C(5) TO ZN(1) VIBR .0, 0.00500 = C(8) TO ZN(1) VIBR .0, 0.00500 = C(8) TO C(5) VIBR .0, 0.00200 = N(3) TO C(9) VIBR .0, 0.00200 = N(3) TO C(12) VIBR .0, 0.00500 = C(9) TO ZN(1) VIBR .0, 0.00500 = C(12) TO ZN(1) VIBR .0, 0.00500 = C(12) TO C(9) VIBR .0, 0.00200 = N(4) TO C(13) VIBR .0, 0.00200 = N(4) TO C(16) VIBR .0, 0.00500 = C(13) TO ZN(1) VIBR .0, 0.00500 = C(16) TO ZN(1) VIBR .0, 0.00500 = C(16) TO C(13) VIBR .0, 0.00200 = C(1) TO C(2) VIBR .0, 0.00200 = C(1) TO C(20) VIBR .0, 0.00500 = C(2) TO N(1) VIBR .0, 0.00500 = C(20) TO N(1) VIBR .0, 0.00500 = C(20) TO C(2) VIBR .0, 0.00200 = C(2) TO C(3) VIBR .0, 0.00500 = C(3) TO C(1) VIBR .0, 0.00200 = C(3) TO C(4) VIBR .0, 0.00500 = C(4) TO C(2) VIBR .0, 0.00200 = C(4) TO C(17) VIBR .0, 0.00500 = N(1) TO C(3) VIBR .0, 0.00500 = C(17) TO C(3) VIBR .0, 0.00500 = C(17) TO N(1) VIBR .0, 0.00200 = C(5) TO C(6) VIBR .0, 0.00200 = C(5) TO C(17) VIBR .0, 0.00500 = C(6) TO N(2) VIBR .0, 0.00500 = C(17) TO N(2) VIBR .0, 0.00500 = C(17) TO C(6) VIBR .0, 0.00200 = C(6) TO C(7) VIBR .0, 0.00500 = C(7) TO C(5) VIBR .0, 0.00200 = C(7) TO C(8) VIBR .0, 0.00500 = C(8) TO C(6) VIBR .0, 0.00200 = C(8) TO C(18) VIBR .0, 0.00500 = N(2) TO C(7) VIBR .0, 0.00500 = C(18) TO C(7) VIBR .0, 0.00500 = C(18) TO N(2) VIBR .0, 0.00200 = C(9) TO C(10) VIBR .0, 0.00200 = C(9) TO C(18) VIBR .0, 0.00500 = C(10) TO N(3) VIBR .0, 0.00500 = C(18) TO N(3) VIBR .0, 0.00500 = C(18) TO C(10) VIBR .0, 0.00200 = C(10) TO C(11) VIBR .0, 0.00500 = C(11) TO C(9) VIBR .0, 0.00200 = C(11) TO C(12) VIBR .0, 0.00500 = C(12) TO C(10) VIBR .0, 0.00200 = C(12) TO C(19) VIBR .0, 0.00500 = C(11) TO N(3) VIBR .0, 0.00500 = C(19) TO N(3) VIBR .0, 0.00500 = C(19) TO C(11) VIBR .0, 0.00200 = C(13) TO C(14) VIBR .0, 0.00200 = C(13) TO C(19) VIBR .0, 0.00500 = C(14) TO N(4) VIBR .0, 0.00500 = C(19) TO N(4) VIBR .0, 0.00500 = C(19) TO C(14) VIBR .0, 0.00200 = C(14) TO C(15) VIBR .0, 0.00500 = C(15) TO C(13) VIBR .0, 0.00200 = C(15) TO C(16) VIBR .0, 0.00500 = C(16) TO C(14) VIBR .0, 0.00200 = C(16) TO C(20) VIBR .0, 0.00500 = N(4) TO C(15) VIBR .0, 0.00500 = C(20) TO C(15) VIBR .0, 0.00500 = C(20) TO N(4) VIBR .0, 0.00200 = C(17) TO C(21) VIBR .0, 0.00500 = C(4) TO C(5) VIBR .0, 0.00500 = C(21) TO C(5) VIBR .0, 0.00500 = C(21) TO C(4) VIBR .0, 0.00200 = C(17) TO C(221) VIBR .0, 0.00500 = C(4) TO C(5) VIBR .0, 0.00500 = C(221) TO C(5) VIBR .0, 0.00500 = C(221) TO C(4) VIBR .0, 0.00200 = C(18) TO C(101) VIBR .0, 0.00500 = C(8) TO C(9) VIBR .0, 0.00500 = C(101) TO C(9) VIBR .0, 0.00500 = C(101) TO C(8) VIBR .0, 0.00200 = C(19) TO C(35) VIBR .0, 0.00500 = C(13) TO C(12) VIBR .0, 0.00500 = C(35) TO C(12) VIBR .0, 0.00500 = C(35) TO C(13) VIBR .0, 0.00200 = C(20) TO C(107) VIBR .0, 0.00500 = C(16) TO C(1) VIBR .0, 0.00500 = C(107) TO C(1) VIBR .0, 0.00500 = C(107) TO C(16) VIBR .0, 0.00200 = C(21) TO C(22) VIBR .0, 0.00200 = C(21) TO C(26) VIBR .0, 0.00500 = C(22) TO C(17) VIBR .0, 0.00500 = C(26) TO C(17) VIBR .0, 0.00500 = C(26) TO C(22) VIBR .0, 0.00200 = C(22) TO C(23) VIBR .0, 0.00500 = C(23) TO C(21) VIBR .0, 0.00200 = C(23) TO C(24) VIBR .0, 0.00200 = C(23) TO C(27) VIBR .0, 0.00500 = C(24) TO C(22) VIBR .0, 0.00500 = C(27) TO C(22) VIBR .0, 0.00500 = C(27) TO C(24) VIBR .0, 0.00200 = C(24) TO C(25) VIBR .0, 0.00500 = C(25) TO C(23) VIBR .0, 0.00200 = C(25) TO C(26) VIBR .0, 0.00200 = C(25) TO C(31) VIBR .0, 0.00500 = C(26) TO C(24) VIBR .0, 0.00500 = C(31) TO C(24) VIBR .0, 0.00500 = C(31) TO C(26) VIBR .0, 0.00500 = C(25) TO C(21) VIBR .0, 0.00200 = C(27) TO C(28) VIBR .0, 0.00200 = C(27) TO C(29) VIBR .0, 0.00200 = C(27) TO C(30) VIBR .0, 0.00500 = C(28) TO C(23) VIBR .0, 0.00500 = C(29) TO C(23) VIBR .0, 0.00500 = C(29) TO C(28) VIBR .0, 0.00500 = C(30) TO C(23) VIBR .0, 0.00500 = C(30) TO C(28) VIBR .0, 0.00500 = C(30) TO C(29) VIBR .0, 0.00200 = C(31) TO C(32) VIBR .0, 0.00200 = C(31) TO C(33) VIBR .0, 0.00200 = C(31) TO C(34) VIBR .0, 0.00500 = C(32) TO C(25) VIBR .0, 0.00500 = C(33) TO C(25) VIBR .0, 0.00500 = C(33) TO C(32) VIBR .0, 0.00500 = C(34) TO C(25) VIBR .0, 0.00500 = C(34) TO C(32) VIBR .0, 0.00500 = C(34) TO C(33) VIBR .0, 0.00200 = C(221) TO C(222) VIBR .0, 0.00200 = C(221) TO C(226) VIBR .0, 0.00500 = C(222) TO C(17) VIBR .0, 0.00500 = C(226) TO C(17) VIBR .0, 0.00500 = C(226) TO C(222) VIBR .0, 0.00200 = C(222) TO C(223) VIBR .0, 0.00500 = C(223) TO C(221) VIBR .0, 0.00200 = C(223) TO C(224) VIBR .0, 0.00200 = C(223) TO C(227) VIBR .0, 0.00500 = C(224) TO C(222) VIBR .0, 0.00500 = C(227) TO C(222) VIBR .0, 0.00500 = C(227) TO C(224) VIBR .0, 0.00200 = C(224) TO C(225) VIBR .0, 0.00500 = C(225) TO C(223) VIBR .0, 0.00200 = C(225) TO C(226) VIBR .0, 0.00200 = C(225) TO C(231) VIBR .0, 0.00500 = C(226) TO C(224) VIBR .0, 0.00500 = C(231) TO C(224) VIBR .0, 0.00500 = C(231) TO C(226) VIBR .0, 0.00500 = C(225) TO C(221) VIBR .0, 0.00200 = C(227) TO C(228) VIBR .0, 0.00200 = C(227) TO C(229) VIBR .0, 0.00200 = C(227) TO C(230) VIBR .0, 0.00500 = C(228) TO C(223) VIBR .0, 0.00500 = C(229) TO C(223) VIBR .0, 0.00500 = C(229) TO C(228) VIBR .0, 0.00500 = C(230) TO C(223) VIBR .0, 0.00500 = C(230) TO C(228) VIBR .0, 0.00500 = C(230) TO C(229) VIBR .0, 0.00200 = C(231) TO C(232) VIBR .0, 0.00200 = C(231) TO C(233) VIBR .0, 0.00200 = C(231) TO C(234) VIBR .0, 0.00500 = C(232) TO C(225) VIBR .0, 0.00500 = C(233) TO C(225) VIBR .0, 0.00500 = C(233) TO C(232) VIBR .0, 0.00500 = C(234) TO C(225) VIBR .0, 0.00500 = C(234) TO C(232) VIBR .0, 0.00500 = C(234) TO C(233) VIBR .0, 0.00200 = C(35) TO C(36) VIBR .0, 0.00200 = C(35) TO C(40) VIBR .0, 0.00500 = C(36) TO C(19) VIBR .0, 0.00500 = C(40) TO C(19) VIBR .0, 0.00500 = C(40) TO C(36) VIBR .0, 0.00200 = C(36) TO C(37) VIBR .0, 0.00500 = C(37) TO C(35) VIBR .0, 0.00200 = C(37) TO C(38) VIBR .0, 0.00200 = C(37) TO C(41) VIBR .0, 0.00500 = C(38) TO C(36) VIBR .0, 0.00500 = C(41) TO C(36) VIBR .0, 0.00500 = C(41) TO C(38) VIBR .0, 0.00200 = C(38) TO C(39) VIBR .0, 0.00500 = C(39) TO C(37) VIBR .0, 0.00200 = C(39) TO C(40) VIBR .0, 0.00200 = C(39) TO C(45) VIBR .0, 0.00500 = C(40) TO C(38) VIBR .0, 0.00500 = C(45) TO C(38) VIBR .0, 0.00500 = C(45) TO C(40) VIBR .0, 0.00500 = C(35) TO C(39) VIBR .0, 0.00200 = C(41) TO C(42) VIBR .0, 0.00200 = C(41) TO C(43) VIBR .0, 0.00200 = C(41) TO C(44) VIBR .0, 0.00500 = C(42) TO C(37) VIBR .0, 0.00500 = C(43) TO C(37) VIBR .0, 0.00500 = C(43) TO C(42) VIBR .0, 0.00500 = C(44) TO C(37) VIBR .0, 0.00500 = C(44) TO C(42) VIBR .0, 0.00500 = C(44) TO C(43) VIBR .0, 0.00200 = C(45) TO C(46) VIBR .0, 0.00200 = C(45) TO C(47) VIBR .0, 0.00200 = C(45) TO C(48) VIBR .0, 0.00500 = C(46) TO C(39) VIBR .0, 0.00500 = C(47) TO C(39) VIBR .0, 0.00500 = C(47) TO C(46) VIBR .0, 0.00500 = C(48) TO C(39) VIBR .0, 0.00500 = C(48) TO C(46) VIBR .0, 0.00500 = C(48) TO C(47) VIBR .0, 0.00200 = O(1) TO C(49) VIBR .0, 0.00500 = C(49) TO ZN(1) VIBR .0, 0.00200 = ZN(2) TO N(5) VIBR .0, 0.00200 = ZN(2) TO N(6) VIBR .0, 0.00200 = ZN(2) TO N(7) VIBR .0, 0.00200 = ZN(2) TO N(8) VIBR .0, 0.00200 = ZN(2) TO O(2) VIBR .0, 0.00500 = N(6) TO N(5) VIBR .0, 0.00500 = N(7) TO N(5) VIBR .0, 0.00500 = N(7) TO N(6) VIBR .0, 0.00500 = N(8) TO N(5) VIBR .0, 0.00500 = N(8) TO N(6) VIBR .0, 0.00500 = N(8) TO N(7) VIBR .0, 0.00500 = O(2) TO N(5) VIBR .0, 0.00500 = O(2) TO N(6) VIBR .0, 0.00500 = O(2) TO N(7) VIBR .0, 0.00500 = O(2) TO N(8) VIBR .0, 0.00200 = N(5) TO C(51) VIBR .0, 0.00200 = N(5) TO C(54) VIBR .0, 0.00500 = C(51) TO ZN(2) VIBR .0, 0.00500 = C(54) TO ZN(2) VIBR .0, 0.00500 = C(54) TO C(51) VIBR .0, 0.00200 = N(6) TO C(55) VIBR .0, 0.00200 = N(6) TO C(58) VIBR .0, 0.00500 = C(55) TO ZN(2) VIBR .0, 0.00500 = C(58) TO ZN(2) VIBR .0, 0.00500 = C(58) TO C(55) VIBR .0, 0.00200 = N(7) TO C(59) VIBR .0, 0.00200 = N(7) TO C(62) VIBR .0, 0.00500 = C(59) TO ZN(2) VIBR .0, 0.00500 = C(62) TO ZN(2) VIBR .0, 0.00500 = C(62) TO C(59) VIBR .0, 0.00200 = N(8) TO C(63) VIBR .0, 0.00200 = N(8) TO C(66) VIBR .0, 0.00500 = C(63) TO ZN(2) VIBR .0, 0.00500 = C(66) TO ZN(2) VIBR .0, 0.00500 = C(66) TO C(63) VIBR .0, 0.00200 = C(51) TO C(52) VIBR .0, 0.00200 = C(51) TO C(70) VIBR .0, 0.00500 = C(52) TO N(5) VIBR .0, 0.00500 = C(70) TO N(5) VIBR .0, 0.00500 = C(70) TO C(52) VIBR .0, 0.00200 = C(52) TO C(53) VIBR .0, 0.00500 = C(53) TO C(51) VIBR .0, 0.00200 = C(53) TO C(54) VIBR .0, 0.00500 = C(54) TO C(52) VIBR .0, 0.00200 = C(54) TO C(67) VIBR .0, 0.00500 = N(5) TO C(53) VIBR .0, 0.00500 = C(67) TO C(53) VIBR .0, 0.00500 = C(67) TO N(5) VIBR .0, 0.00200 = C(55) TO C(56) VIBR .0, 0.00200 = C(55) TO C(67) VIBR .0, 0.00500 = C(56) TO N(6) VIBR .0, 0.00500 = C(67) TO N(6) VIBR .0, 0.00500 = C(67) TO C(56) VIBR .0, 0.00200 = C(56) TO C(57) VIBR .0, 0.00500 = C(57) TO C(55) VIBR .0, 0.00200 = C(57) TO C(58) VIBR .0, 0.00500 = C(58) TO C(56) VIBR .0, 0.00200 = C(58) TO C(68) VIBR .0, 0.00500 = N(6) TO C(57) VIBR .0, 0.00500 = C(68) TO C(57) VIBR .0, 0.00500 = C(68) TO N(6) VIBR .0, 0.00200 = C(59) TO C(60) VIBR .0, 0.00200 = C(59) TO C(68) VIBR .0, 0.00500 = C(60) TO N(7) VIBR .0, 0.00500 = C(68) TO N(7) VIBR .0, 0.00500 = C(68) TO C(60) VIBR .0, 0.00200 = C(60) TO C(61) VIBR .0, 0.00500 = C(61) TO C(59) VIBR .0, 0.00200 = C(61) TO C(62) VIBR .0, 0.00500 = C(62) TO C(60) VIBR .0, 0.00200 = C(62) TO C(69) VIBR .0, 0.00500 = N(7) TO C(61) VIBR .0, 0.00500 = C(69) TO C(61) VIBR .0, 0.00500 = C(69) TO N(7) VIBR .0, 0.00200 = C(63) TO C(64) VIBR .0, 0.00200 = C(63) TO C(69) VIBR .0, 0.00500 = C(64) TO N(8) VIBR .0, 0.00500 = C(69) TO N(8) VIBR .0, 0.00500 = C(69) TO C(64) VIBR .0, 0.00200 = C(64) TO C(65) VIBR .0, 0.00500 = C(65) TO C(63) VIBR .0, 0.00200 = C(65) TO C(66) VIBR .0, 0.00500 = C(66) TO C(64) VIBR .0, 0.00200 = C(66) TO C(70) VIBR .0, 0.00500 = N(8) TO C(65) VIBR .0, 0.00500 = C(70) TO C(65) VIBR .0, 0.00500 = C(70) TO N(8) VIBR .0, 0.00200 = C(67) TO C(71) VIBR .0, 0.00500 = C(54) TO C(55) VIBR .0, 0.00500 = C(71) TO C(55) VIBR .0, 0.00500 = C(71) TO C(54) VIBR .0, 0.00200 = C(68) TO C(111) VIBR .0, 0.00500 = C(58) TO C(59) VIBR .0, 0.00500 = C(111) TO C(59) VIBR .0, 0.00500 = C(111) TO C(58) VIBR .0, 0.00200 = C(69) TO C(85) VIBR .0, 0.00500 = C(63) TO C(62) VIBR .0, 0.00500 = C(85) TO C(62) VIBR .0, 0.00500 = C(85) TO C(63) VIBR .0, 0.00200 = C(69) TO C(285) VIBR .0, 0.00500 = C(63) TO C(62) VIBR .0, 0.00500 = C(285) TO C(62) VIBR .0, 0.00500 = C(285) TO C(63) VIBR .0, 0.00200 = C(70) TO C(110) VIBR .0, 0.00500 = C(66) TO C(51) VIBR .0, 0.00500 = C(110) TO C(51) VIBR .0, 0.00500 = C(110) TO C(66) VIBR .0, 0.00200 = C(71) TO C(72) VIBR .0, 0.00200 = C(71) TO C(76) VIBR .0, 0.00500 = C(72) TO C(67) VIBR .0, 0.00500 = C(76) TO C(67) VIBR .0, 0.00500 = C(76) TO C(72) VIBR .0, 0.00200 = C(72) TO C(73) VIBR .0, 0.00500 = C(73) TO C(71) VIBR .0, 0.00200 = C(73) TO C(74) VIBR .0, 0.00200 = C(73) TO C(77) VIBR .0, 0.00500 = C(74) TO C(72) VIBR .0, 0.00500 = C(77) TO C(72) VIBR .0, 0.00500 = C(77) TO C(74) VIBR .0, 0.00200 = C(74) TO C(75) VIBR .0, 0.00500 = C(75) TO C(73) VIBR .0, 0.00200 = C(75) TO C(76) VIBR .0, 0.00200 = C(75) TO C(81) VIBR .0, 0.00500 = C(76) TO C(74) VIBR .0, 0.00500 = C(81) TO C(74) VIBR .0, 0.00500 = C(81) TO C(76) VIBR .0, 0.00500 = C(71) TO C(75) VIBR .0, 0.00200 = C(77) TO C(78) VIBR .0, 0.00200 = C(77) TO C(79) VIBR .0, 0.00200 = C(77) TO C(80) VIBR .0, 0.00500 = C(78) TO C(73) VIBR .0, 0.00500 = C(79) TO C(73) VIBR .0, 0.00500 = C(79) TO C(78) VIBR .0, 0.00500 = C(80) TO C(73) VIBR .0, 0.00500 = C(80) TO C(78) VIBR .0, 0.00500 = C(80) TO C(79) VIBR .0, 0.00200 = C(81) TO C(82) VIBR .0, 0.00200 = C(81) TO C(83) VIBR .0, 0.00200 = C(81) TO C(84) VIBR .0, 0.00500 = C(82) TO C(75) VIBR .0, 0.00500 = C(83) TO C(75) VIBR .0, 0.00500 = C(83) TO C(82) VIBR .0, 0.00500 = C(84) TO C(75) VIBR .0, 0.00500 = C(84) TO C(82) VIBR .0, 0.00500 = C(84) TO C(83) VIBR .0, 0.00200 = C(85) TO C(86) VIBR .0, 0.00200 = C(85) TO C(90) VIBR .0, 0.00500 = C(86) TO C(69) VIBR .0, 0.00500 = C(90) TO C(69) VIBR .0, 0.00500 = C(90) TO C(86) VIBR .0, 0.00200 = C(86) TO C(87) VIBR .0, 0.00500 = C(87) TO C(85) VIBR .0, 0.00200 = C(87) TO C(88) VIBR .0, 0.00200 = C(87) TO C(91) VIBR .0, 0.00500 = C(88) TO C(86) VIBR .0, 0.00500 = C(91) TO C(86) VIBR .0, 0.00500 = C(91) TO C(88) VIBR .0, 0.00200 = C(88) TO C(89) VIBR .0, 0.00500 = C(89) TO C(87) VIBR .0, 0.00200 = C(89) TO C(90) VIBR .0, 0.00200 = C(89) TO C(95) VIBR .0, 0.00500 = C(90) TO C(88) VIBR .0, 0.00500 = C(95) TO C(88) VIBR .0, 0.00500 = C(95) TO C(90) VIBR .0, 0.00500 = C(85) TO C(89) VIBR .0, 0.00200 = C(91) TO C(92) VIBR .0, 0.00200 = C(91) TO C(93) VIBR .0, 0.00200 = C(91) TO C(94) VIBR .0, 0.00500 = C(92) TO C(87) VIBR .0, 0.00500 = C(93) TO C(87) VIBR .0, 0.00500 = C(93) TO C(92) VIBR .0, 0.00500 = C(94) TO C(87) VIBR .0, 0.00500 = C(94) TO C(92) VIBR .0, 0.00500 = C(94) TO C(93) VIBR .0, 0.00200 = C(95) TO C(96) VIBR .0, 0.00200 = C(95) TO C(97) VIBR .0, 0.00200 = C(95) TO C(98) VIBR .0, 0.00500 = C(96) TO C(89) VIBR .0, 0.00500 = C(97) TO C(89) VIBR .0, 0.00500 = C(97) TO C(96) VIBR .0, 0.00500 = C(98) TO C(89) VIBR .0, 0.00500 = C(98) TO C(96) VIBR .0, 0.00500 = C(98) TO C(97) VIBR .0, 0.00200 = C(285) TO C(286) VIBR .0, 0.00200 = C(285) TO C(290) VIBR .0, 0.00500 = C(286) TO C(69) VIBR .0, 0.00500 = C(290) TO C(69) VIBR .0, 0.00500 = C(290) TO C(286) VIBR .0, 0.00200 = C(286) TO C(287) VIBR .0, 0.00500 = C(287) TO C(285) VIBR .0, 0.00200 = C(287) TO C(288) VIBR .0, 0.00200 = C(287) TO C(291) VIBR .0, 0.00500 = C(288) TO C(286) VIBR .0, 0.00500 = C(291) TO C(286) VIBR .0, 0.00500 = C(291) TO C(288) VIBR .0, 0.00200 = C(288) TO C(289) VIBR .0, 0.00500 = C(289) TO C(287) VIBR .0, 0.00200 = C(289) TO C(290) VIBR .0, 0.00200 = C(289) TO C(295) VIBR .0, 0.00500 = C(290) TO C(288) VIBR .0, 0.00500 = C(295) TO C(288) VIBR .0, 0.00500 = C(295) TO C(290) VIBR .0, 0.00500 = C(285) TO C(289) VIBR .0, 0.00200 = C(291) TO C(292) VIBR .0, 0.00200 = C(291) TO C(293) VIBR .0, 0.00200 = C(291) TO C(294) VIBR .0, 0.00500 = C(292) TO C(287) VIBR .0, 0.00500 = C(293) TO C(287) VIBR .0, 0.00500 = C(293) TO C(292) VIBR .0, 0.00500 = C(294) TO C(287) VIBR .0, 0.00500 = C(294) TO C(292) VIBR .0, 0.00500 = C(294) TO C(293) VIBR .0, 0.00200 = C(295) TO C(296) VIBR .0, 0.00200 = C(295) TO C(297) VIBR .0, 0.00200 = C(295) TO C(298) VIBR .0, 0.00500 = C(296) TO C(289) VIBR .0, 0.00500 = C(297) TO C(289) VIBR .0, 0.00500 = C(297) TO C(296) VIBR .0, 0.00500 = C(298) TO C(289) VIBR .0, 0.00500 = C(298) TO C(296) VIBR .0, 0.00500 = C(298) TO C(297) VIBR .0, 0.00200 = O(2) TO C(99) VIBR .0, 0.00500 = C(99) TO ZN(2) VIBR .0, 0.00200 = O(2) TO C(100) VIBR .0, 0.00500 = C(100) TO ZN(2) VIBR .0, 0.00200 = C(101) TO C(102) VIBR .0, 0.00200 = C(101) TO C(106) VIBR .0, 0.00500 = C(102) TO C(18) VIBR .0, 0.00500 = C(106) TO C(18) VIBR .0, 0.00500 = C(106) TO C(102) VIBR .0, 0.00200 = C(102) TO C(103) VIBR .0, 0.00500 = C(103) TO C(101) VIBR .0, 0.00200 = C(103) TO C(104) VIBR .0, 0.00500 = C(104) TO C(102) VIBR .0, 0.00200 = C(104) TO C(105) VIBR .0, 0.00500 = C(105) TO C(103) VIBR .0, 0.00200 = C(105) TO C(106) VIBR .0, 0.00500 = C(106) TO C(104) VIBR .0, 0.00500 = C(101) TO C(105) VIBR .0, 0.00200 = C(107) TO C(108) VIBR .0, 0.00500 = C(108) TO C(20) VIBR .0, 0.00200 = C(108) TO C(109) VIBR .0, 0.00500 = C(109) TO C(107) VIBR .0, 0.00200 = C(109) TO C(110) VIBR .0, 0.00500 = C(110) TO C(108) VIBR .0, 0.00500 = C(109) TO C(70) VIBR .0, 0.00200 = C(111) TO C(112) VIBR .0, 0.00200 = C(111) TO C(116) VIBR .0, 0.00500 = C(112) TO C(68) VIBR .0, 0.00500 = C(116) TO C(68) VIBR .0, 0.00500 = C(116) TO C(112) VIBR .0, 0.00200 = C(112) TO C(113) VIBR .0, 0.00500 = C(113) TO C(111) VIBR .0, 0.00200 = C(113) TO C(114) VIBR .0, 0.00500 = C(114) TO C(112) VIBR .0, 0.00200 = C(114) TO C(115) VIBR .0, 0.00500 = C(115) TO C(113) VIBR .0, 0.00200 = C(115) TO C(116) VIBR .0, 0.00500 = C(116) TO C(114) VIBR .0, 0.00500 = C(115) TO C(111) VIBR .0, 0.00200 = C(121) TO N(122) VIBR .0, 0.00200 = C(121) TO C(126) VIBR .0, 0.00200 = C(121) TO C(134) VIBR .0, 0.00500 = C(126) TO N(122) VIBR .0, 0.00500 = C(134) TO N(122) VIBR .0, 0.00500 = C(134) TO C(126) VIBR .0, 0.00200 = N(122) TO C(123) VIBR .0, 0.00500 = C(123) TO C(121) VIBR .0, 0.00200 = C(123) TO C(124) VIBR .0, 0.00200 = C(123) TO C(135) VIBR .0, 0.00500 = C(124) TO N(122) VIBR .0, 0.00500 = C(135) TO N(122) VIBR .0, 0.00500 = C(135) TO C(124) VIBR .0, 0.00200 = C(124) TO C(125) VIBR .0, 0.00500 = C(125) TO C(123) VIBR .0, 0.00200 = C(125) TO C(126) VIBR .0, 0.00500 = C(126) TO C(124) VIBR .0, 0.00200 = C(126) TO C(127) VIBR .0, 0.00500 = C(125) TO C(121) VIBR .0, 0.00500 = C(127) TO C(121) VIBR .0, 0.00500 = C(127) TO C(125) VIBR .0, 0.00200 = C(127) TO C(128) VIBR .0, 0.00500 = C(128) TO C(126) VIBR .0, 0.00200 = C(128) TO C(129) VIBR .0, 0.00500 = C(129) TO C(127) VIBR .0, 0.00200 = C(129) TO C(130) VIBR .0, 0.00200 = C(129) TO C(134) VIBR .0, 0.00500 = C(130) TO C(128) VIBR .0, 0.00500 = C(134) TO C(128) VIBR .0, 0.00500 = C(134) TO C(130) VIBR .0, 0.00200 = C(130) TO C(131) VIBR .0, 0.00500 = C(131) TO C(129) VIBR .0, 0.00200 = C(131) TO C(132) VIBR .0, 0.00500 = C(132) TO C(130) VIBR .0, 0.00200 = C(132) TO N(133) VIBR .0, 0.00200 = C(132) TO C(141) VIBR .0, 0.00500 = N(133) TO C(131) VIBR .0, 0.00500 = C(141) TO C(131) VIBR .0, 0.00500 = C(141) TO N(133) VIBR .0, 0.00200 = N(133) TO C(134) VIBR .0, 0.00500 = C(134) TO C(132) VIBR .0, 0.00500 = C(129) TO C(121) VIBR .0, 0.00500 = N(133) TO C(121) VIBR .0, 0.00500 = N(133) TO C(129) VIBR .0, 0.00200 = C(135) TO C(136) VIBR .0, 0.00200 = C(135) TO C(140) VIBR .0, 0.00500 = C(136) TO C(123) VIBR .0, 0.00500 = C(140) TO C(123) VIBR .0, 0.00500 = C(140) TO C(136) VIBR .0, 0.00200 = C(136) TO C(137) VIBR .0, 0.00500 = C(137) TO C(135) VIBR .0, 0.00200 = C(137) TO C(138) VIBR .0, 0.00500 = C(138) TO C(136) VIBR .0, 0.00200 = C(138) TO C(139) VIBR .0, 0.00200 = C(138) TO O(161) VIBR .0, 0.00500 = C(139) TO C(137) VIBR .0, 0.00500 = O(161) TO C(137) VIBR .0, 0.00500 = O(161) TO C(139) VIBR .0, 0.00200 = C(138) TO C(139) VIBR .0, 0.00200 = C(138) TO O(261) VIBR .0, 0.00500 = C(139) TO C(137) VIBR .0, 0.00500 = O(261) TO C(137) VIBR .0, 0.00500 = O(261) TO C(139) VIBR .0, 0.00200 = C(139) TO C(140) VIBR .0, 0.00500 = C(140) TO C(138) VIBR .0, 0.00500 = C(135) TO C(139) VIBR .0, 0.00200 = C(141) TO C(142) VIBR .0, 0.00200 = C(141) TO C(146) VIBR .0, 0.00500 = C(142) TO C(132) VIBR .0, 0.00500 = C(146) TO C(132) VIBR .0, 0.00500 = C(146) TO C(142) VIBR .0, 0.00200 = C(142) TO C(143) VIBR .0, 0.00500 = C(143) TO C(141) VIBR .0, 0.00200 = C(143) TO C(144) VIBR .0, 0.00500 = C(144) TO C(142) VIBR .0, 0.00200 = C(144) TO C(145) VIBR .0, 0.00200 = C(144) TO O(153) VIBR .0, 0.00500 = C(145) TO C(143) VIBR .0, 0.00500 = O(153) TO C(143) VIBR .0, 0.00500 = O(153) TO C(145) VIBR .0, 0.00200 = C(144) TO C(145) VIBR .0, 0.00200 = C(144) TO O(253) VIBR .0, 0.00500 = C(145) TO C(143) VIBR .0, 0.00500 = O(253) TO C(143) VIBR .0, 0.00500 = O(253) TO C(145) VIBR .0, 0.00200 = C(145) TO C(146) VIBR .0, 0.00500 = C(146) TO C(144) VIBR .0, 0.00500 = C(145) TO C(141) VIBR .0, 0.00200 = C(147) TO C(148) VIBR .0, 0.00200 = C(147) TO C(152) VIBR .0, 0.00500 = C(152) TO C(148) VIBR .0, 0.00200 = C(148) TO C(149) VIBR .0, 0.00200 = C(148) TO O(160) VIBR .0, 0.00500 = C(149) TO C(147) VIBR .0, 0.00500 = O(160) TO C(147) VIBR .0, 0.00500 = O(160) TO C(149) VIBR .0, 0.00200 = C(149) TO C(150) VIBR .0, 0.00500 = C(150) TO C(148) VIBR .0, 0.00200 = C(150) TO C(151) VIBR .0, 0.00500 = C(151) TO C(149) VIBR .0, 0.00200 = C(151) TO C(152) VIBR .0, 0.00500 = C(152) TO C(150) VIBR .0, 0.00200 = C(152) TO O(168) VIBR .0, 0.00500 = C(147) TO C(151) VIBR .0, 0.00500 = O(168) TO C(151) VIBR .0, 0.00500 = O(168) TO C(147) VIBR .0, 0.00200 = O(153) TO C(154) VIBR .0, 0.00500 = C(154) TO C(144) VIBR .0, 0.00200 = C(154) TO C(155) VIBR .0, 0.00500 = C(155) TO O(153) VIBR .0, 0.00200 = C(155) TO C(156) VIBR .0, 0.00500 = C(156) TO C(154) VIBR .0, 0.00200 = C(156) TO C(157) VIBR .0, 0.00500 = C(157) TO C(155) VIBR .0, 0.00200 = C(157) TO C(158) VIBR .0, 0.00500 = C(158) TO C(156) VIBR .0, 0.00200 = C(158) TO C(159) VIBR .0, 0.00500 = C(159) TO C(157) VIBR .0, 0.00200 = C(159) TO O(160) VIBR .0, 0.00500 = O(160) TO C(158) VIBR .0, 0.00500 = C(148) TO C(159) VIBR .0, 0.00200 = O(161) TO C(162) VIBR .0, 0.00500 = C(162) TO C(138) VIBR .0, 0.00200 = C(162) TO C(163) VIBR .0, 0.00500 = C(163) TO O(161) VIBR .0, 0.00200 = C(163) TO C(164) VIBR .0, 0.00500 = C(164) TO C(162) VIBR .0, 0.00200 = C(164) TO C(165) VIBR .0, 0.00500 = C(165) TO C(163) VIBR .0, 0.00200 = C(165) TO C(166) VIBR .0, 0.00500 = C(166) TO C(164) VIBR .0, 0.00200 = C(166) TO C(167) VIBR .0, 0.00500 = C(167) TO C(165) VIBR .0, 0.00200 = C(167) TO O(168) VIBR .0, 0.00500 = O(168) TO C(166) VIBR .0, 0.00500 = C(152) TO C(167) VIBR .0, 0.00200 = C(247) TO C(248) VIBR .0, 0.00200 = C(247) TO C(252) VIBR .0, 0.00500 = C(252) TO C(248) VIBR .0, 0.00200 = C(248) TO C(249) VIBR .0, 0.00200 = C(248) TO O(260) VIBR .0, 0.00500 = C(249) TO C(247) VIBR .0, 0.00500 = O(260) TO C(247) VIBR .0, 0.00500 = O(260) TO C(249) VIBR .0, 0.00200 = C(249) TO C(250) VIBR .0, 0.00500 = C(250) TO C(248) VIBR .0, 0.00200 = C(250) TO C(251) VIBR .0, 0.00500 = C(251) TO C(249) VIBR .0, 0.00200 = C(251) TO C(252) VIBR .0, 0.00500 = C(252) TO C(250) VIBR .0, 0.00200 = C(252) TO O(268) VIBR .0, 0.00500 = C(247) TO C(251) VIBR .0, 0.00500 = O(268) TO C(251) VIBR .0, 0.00500 = O(268) TO C(247) VIBR .0, 0.00200 = O(253) TO C(254) VIBR .0, 0.00500 = C(254) TO C(144) VIBR .0, 0.00200 = C(254) TO C(255) VIBR .0, 0.00500 = C(255) TO O(253) VIBR .0, 0.00200 = C(255) TO C(256) VIBR .0, 0.00500 = C(256) TO C(254) VIBR .0, 0.00200 = C(256) TO C(257) VIBR .0, 0.00500 = C(257) TO C(255) VIBR .0, 0.00200 = C(257) TO C(258) VIBR .0, 0.00500 = C(258) TO C(256) VIBR .0, 0.00200 = C(258) TO C(259) VIBR .0, 0.00500 = C(259) TO C(257) VIBR .0, 0.00200 = C(259) TO O(260) VIBR .0, 0.00500 = O(260) TO C(258) VIBR .0, 0.00500 = C(248) TO C(259) VIBR .0, 0.00200 = O(261) TO C(262) VIBR .0, 0.00500 = C(262) TO C(138) VIBR .0, 0.00200 = C(262) TO C(263) VIBR .0, 0.00500 = C(263) TO O(261) VIBR .0, 0.00200 = C(263) TO C(264) VIBR .0, 0.00500 = C(264) TO C(262) VIBR .0, 0.00200 = C(264) TO C(265) VIBR .0, 0.00500 = C(265) TO C(263) VIBR .0, 0.00200 = C(265) TO C(266) VIBR .0, 0.00500 = C(266) TO C(264) VIBR .0, 0.00200 = C(266) TO C(267) VIBR .0, 0.00500 = C(267) TO C(265) VIBR .0, 0.00200 = C(267) TO O(268) VIBR .0, 0.00500 = O(268) TO C(266) VIBR .0, 0.00500 = C(252) TO C(267) VIBR .0, 0.00200 = C(301) TO CL(302) VIBR .0, 0.00200 = C(301) TO CL(303) VIBR .0, 0.00200 = C(301) TO CL(304) VIBR .0, 0.00500 = CL(303) TO CL(302) VIBR .0, 0.00500 = CL(304) TO CL(302) VIBR .0, 0.00500 = CL(304) TO CL(303) VIBR .0, 0.00200 = C(305) TO CL(306) VIBR .0, 0.00200 = C(305) TO CL(307) VIBR .0, 0.00200 = C(305) TO CL(308) VIBR .0, 0.00500 = CL(307) TO CL(306) VIBR .0, 0.00500 = CL(308) TO CL(306) VIBR .0, 0.00500 = CL(308) TO CL(307) REM DELU END (DO NOT REMOVE THIS LINE) REM THERMSIM START (DO NOT REMOVE THIS LINE) U(IJ) .0, 0.04000 = ZN(1) TO N(1) U(IJ) .0, 0.04000 = ZN(1) TO N(2) U(IJ) .0, 0.04000 = ZN(1) TO N(3) U(IJ) .0, 0.04000 = ZN(1) TO N(4) U(IJ) .0, 0.04000 = ZN(1) TO O(1) U(IJ) .0, 0.04000 = N(1) TO C(1) U(IJ) .0, 0.04000 = N(1) TO C(4) U(IJ) .0, 0.04000 = N(2) TO C(5) U(IJ) .0, 0.04000 = N(2) TO C(8) U(IJ) .0, 0.04000 = N(3) TO C(9) U(IJ) .0, 0.04000 = N(3) TO C(12) U(IJ) .0, 0.04000 = N(4) TO C(13) U(IJ) .0, 0.04000 = N(4) TO C(16) U(IJ) .0, 0.04000 = C(1) TO C(2) U(IJ) .0, 0.04000 = C(1) TO C(20) U(IJ) .0, 0.04000 = C(2) TO C(3) U(IJ) .0, 0.04000 = C(3) TO C(4) U(IJ) .0, 0.04000 = C(4) TO C(17) U(IJ) .0, 0.04000 = C(5) TO C(6) U(IJ) .0, 0.04000 = C(5) TO C(17) U(IJ) .0, 0.04000 = C(6) TO C(7) U(IJ) .0, 0.04000 = C(7) TO C(8) U(IJ) .0, 0.04000 = C(8) TO C(18) U(IJ) .0, 0.04000 = C(9) TO C(10) U(IJ) .0, 0.04000 = C(9) TO C(18) U(IJ) .0, 0.04000 = C(10) TO C(11) U(IJ) .0, 0.04000 = C(11) TO C(12) U(IJ) .0, 0.04000 = C(12) TO C(19) U(IJ) .0, 0.04000 = C(13) TO C(14) U(IJ) .0, 0.04000 = C(13) TO C(19) U(IJ) .0, 0.04000 = C(14) TO C(15) U(IJ) .0, 0.04000 = C(15) TO C(16) U(IJ) .0, 0.04000 = C(16) TO C(20) U(IJ) .0, 0.04000 = C(17) TO C(21) U(IJ) .0, 0.04000 = C(17) TO C(221) U(IJ) .0, 0.04000 = C(18) TO C(101) U(IJ) .0, 0.04000 = C(19) TO C(35) U(IJ) .0, 0.04000 = C(20) TO C(107) U(IJ) .0, 0.04000 = C(21) TO C(22) U(IJ) .0, 0.04000 = C(21) TO C(26) U(IJ) .0, 0.04000 = C(22) TO C(23) U(IJ) .0, 0.04000 = C(23) TO C(24) U(IJ) .0, 0.04000 = C(23) TO C(27) U(IJ) .0, 0.04000 = C(24) TO C(25) U(IJ) .0, 0.04000 = C(25) TO C(26) U(IJ) .0, 0.04000 = C(25) TO C(31) U(IJ) .0, 0.08000 = C(27) TO C(28) U(IJ) .0, 0.08000 = C(27) TO C(29) U(IJ) .0, 0.08000 = C(27) TO C(30) U(IJ) .0, 0.08000 = C(31) TO C(32) U(IJ) .0, 0.08000 = C(31) TO C(33) U(IJ) .0, 0.08000 = C(31) TO C(34) U(IJ) .0, 0.04000 = C(221) TO C(222) U(IJ) .0, 0.04000 = C(221) TO C(226) U(IJ) .0, 0.04000 = C(222) TO C(223) U(IJ) .0, 0.04000 = C(223) TO C(224) U(IJ) .0, 0.04000 = C(223) TO C(227) U(IJ) .0, 0.04000 = C(224) TO C(225) U(IJ) .0, 0.04000 = C(225) TO C(226) U(IJ) .0, 0.04000 = C(225) TO C(231) U(IJ) .0, 0.08000 = C(227) TO C(228) U(IJ) .0, 0.08000 = C(227) TO C(229) U(IJ) .0, 0.08000 = C(227) TO C(230) U(IJ) .0, 0.08000 = C(231) TO C(232) U(IJ) .0, 0.08000 = C(231) TO C(233) U(IJ) .0, 0.08000 = C(231) TO C(234) U(IJ) .0, 0.04000 = C(35) TO C(36) U(IJ) .0, 0.04000 = C(35) TO C(40) U(IJ) .0, 0.04000 = C(36) TO C(37) U(IJ) .0, 0.04000 = C(37) TO C(38) U(IJ) .0, 0.04000 = C(37) TO C(41) U(IJ) .0, 0.04000 = C(38) TO C(39) U(IJ) .0, 0.04000 = C(39) TO C(40) U(IJ) .0, 0.04000 = C(39) TO C(45) U(IJ) .0, 0.08000 = C(41) TO C(42) U(IJ) .0, 0.08000 = C(41) TO C(43) U(IJ) .0, 0.08000 = C(41) TO C(44) U(IJ) .0, 0.08000 = C(45) TO C(46) U(IJ) .0, 0.08000 = C(45) TO C(47) U(IJ) .0, 0.08000 = C(45) TO C(48) U(IJ) .0, 0.08000 = O(1) TO C(49) U(IJ) .0, 0.04000 = ZN(2) TO N(5) U(IJ) .0, 0.04000 = ZN(2) TO N(6) U(IJ) .0, 0.04000 = ZN(2) TO N(7) U(IJ) .0, 0.04000 = ZN(2) TO N(8) U(IJ) .0, 0.04000 = ZN(2) TO O(2) U(IJ) .0, 0.04000 = N(5) TO C(51) U(IJ) .0, 0.04000 = N(5) TO C(54) U(IJ) .0, 0.04000 = N(6) TO C(55) U(IJ) .0, 0.04000 = N(6) TO C(58) U(IJ) .0, 0.04000 = N(7) TO C(59) U(IJ) .0, 0.04000 = N(7) TO C(62) U(IJ) .0, 0.04000 = N(8) TO C(63) U(IJ) .0, 0.04000 = N(8) TO C(66) U(IJ) .0, 0.04000 = C(51) TO C(52) U(IJ) .0, 0.04000 = C(51) TO C(70) U(IJ) .0, 0.04000 = C(52) TO C(53) U(IJ) .0, 0.04000 = C(53) TO C(54) U(IJ) .0, 0.04000 = C(54) TO C(67) U(IJ) .0, 0.04000 = C(55) TO C(56) U(IJ) .0, 0.04000 = C(55) TO C(67) U(IJ) .0, 0.04000 = C(56) TO C(57) U(IJ) .0, 0.04000 = C(57) TO C(58) U(IJ) .0, 0.04000 = C(58) TO C(68) U(IJ) .0, 0.04000 = C(59) TO C(60) U(IJ) .0, 0.04000 = C(59) TO C(68) U(IJ) .0, 0.04000 = C(60) TO C(61) U(IJ) .0, 0.04000 = C(61) TO C(62) U(IJ) .0, 0.04000 = C(62) TO C(69) U(IJ) .0, 0.04000 = C(63) TO C(64) U(IJ) .0, 0.04000 = C(63) TO C(69) U(IJ) .0, 0.04000 = C(64) TO C(65) U(IJ) .0, 0.04000 = C(65) TO C(66) U(IJ) .0, 0.04000 = C(66) TO C(70) U(IJ) .0, 0.04000 = C(67) TO C(71) U(IJ) .0, 0.04000 = C(68) TO C(111) U(IJ) .0, 0.04000 = C(69) TO C(85) U(IJ) .0, 0.04000 = C(69) TO C(285) U(IJ) .0, 0.04000 = C(70) TO C(110) U(IJ) .0, 0.04000 = C(71) TO C(72) U(IJ) .0, 0.04000 = C(71) TO C(76) U(IJ) .0, 0.04000 = C(72) TO C(73) U(IJ) .0, 0.04000 = C(73) TO C(74) U(IJ) .0, 0.04000 = C(73) TO C(77) U(IJ) .0, 0.04000 = C(74) TO C(75) U(IJ) .0, 0.04000 = C(75) TO C(76) U(IJ) .0, 0.04000 = C(75) TO C(81) U(IJ) .0, 0.08000 = C(77) TO C(78) U(IJ) .0, 0.08000 = C(77) TO C(79) U(IJ) .0, 0.08000 = C(77) TO C(80) U(IJ) .0, 0.08000 = C(81) TO C(82) U(IJ) .0, 0.08000 = C(81) TO C(83) U(IJ) .0, 0.08000 = C(81) TO C(84) U(IJ) .0, 0.04000 = C(85) TO C(86) U(IJ) .0, 0.04000 = C(85) TO C(90) U(IJ) .0, 0.04000 = C(86) TO C(87) U(IJ) .0, 0.04000 = C(87) TO C(88) U(IJ) .0, 0.04000 = C(87) TO C(91) U(IJ) .0, 0.04000 = C(88) TO C(89) U(IJ) .0, 0.04000 = C(89) TO C(90) U(IJ) .0, 0.04000 = C(89) TO C(95) U(IJ) .0, 0.08000 = C(91) TO C(92) U(IJ) .0, 0.08000 = C(91) TO C(93) U(IJ) .0, 0.08000 = C(91) TO C(94) U(IJ) .0, 0.08000 = C(95) TO C(96) U(IJ) .0, 0.08000 = C(95) TO C(97) U(IJ) .0, 0.08000 = C(95) TO C(98) U(IJ) .0, 0.04000 = C(285) TO C(286) U(IJ) .0, 0.04000 = C(285) TO C(290) U(IJ) .0, 0.04000 = C(286) TO C(287) U(IJ) .0, 0.04000 = C(287) TO C(288) U(IJ) .0, 0.04000 = C(287) TO C(291) U(IJ) .0, 0.04000 = C(288) TO C(289) U(IJ) .0, 0.04000 = C(289) TO C(290) U(IJ) .0, 0.04000 = C(289) TO C(295) U(IJ) .0, 0.08000 = C(291) TO C(292) U(IJ) .0, 0.08000 = C(291) TO C(293) U(IJ) .0, 0.08000 = C(291) TO C(294) U(IJ) .0, 0.08000 = C(295) TO C(296) U(IJ) .0, 0.08000 = C(295) TO C(297) U(IJ) .0, 0.08000 = C(295) TO C(298) U(IJ) .0, 0.08000 = O(2) TO C(99) U(IJ) .0, 0.08000 = O(2) TO C(100) U(IJ) .0, 0.04000 = C(101) TO C(102) U(IJ) .0, 0.04000 = C(101) TO C(106) U(IJ) .0, 0.04000 = C(102) TO C(103) U(IJ) .0, 0.04000 = C(103) TO C(104) U(IJ) .0, 0.04000 = C(104) TO C(105) U(IJ) .0, 0.04000 = C(105) TO C(106) U(IJ) .0, 0.04000 = C(107) TO C(108) U(IJ) .0, 0.04000 = C(108) TO C(109) U(IJ) .0, 0.04000 = C(109) TO C(110) U(IJ) .0, 0.04000 = C(111) TO C(112) U(IJ) .0, 0.04000 = C(111) TO C(116) U(IJ) .0, 0.04000 = C(112) TO C(113) U(IJ) .0, 0.04000 = C(113) TO C(114) U(IJ) .0, 0.04000 = C(114) TO C(115) U(IJ) .0, 0.04000 = C(115) TO C(116) U(IJ) .0, 0.04000 = C(121) TO N(122) U(IJ) .0, 0.04000 = C(121) TO C(126) U(IJ) .0, 0.04000 = C(121) TO C(134) U(IJ) .0, 0.04000 = N(122) TO C(123) U(IJ) .0, 0.04000 = C(123) TO C(124) U(IJ) .0, 0.04000 = C(123) TO C(135) U(IJ) .0, 0.04000 = C(124) TO C(125) U(IJ) .0, 0.04000 = C(125) TO C(126) U(IJ) .0, 0.04000 = C(126) TO C(127) U(IJ) .0, 0.04000 = C(127) TO C(128) U(IJ) .0, 0.04000 = C(128) TO C(129) U(IJ) .0, 0.04000 = C(129) TO C(130) U(IJ) .0, 0.04000 = C(129) TO C(134) U(IJ) .0, 0.04000 = C(130) TO C(131) U(IJ) .0, 0.04000 = C(131) TO C(132) U(IJ) .0, 0.04000 = C(132) TO N(133) U(IJ) .0, 0.04000 = C(132) TO C(141) U(IJ) .0, 0.04000 = N(133) TO C(134) U(IJ) .0, 0.04000 = C(135) TO C(136) U(IJ) .0, 0.04000 = C(135) TO C(140) U(IJ) .0, 0.04000 = C(136) TO C(137) U(IJ) .0, 0.04000 = C(137) TO C(138) U(IJ) .0, 0.04000 = C(138) TO C(139) U(IJ) .0, 0.04000 = C(138) TO O(161) U(IJ) .0, 0.04000 = C(138) TO C(139) U(IJ) .0, 0.04000 = C(138) TO O(261) U(IJ) .0, 0.04000 = C(139) TO C(140) U(IJ) .0, 0.04000 = C(141) TO C(142) U(IJ) .0, 0.04000 = C(141) TO C(146) U(IJ) .0, 0.04000 = C(142) TO C(143) U(IJ) .0, 0.04000 = C(143) TO C(144) U(IJ) .0, 0.04000 = C(144) TO C(145) U(IJ) .0, 0.04000 = C(144) TO O(153) U(IJ) .0, 0.04000 = C(144) TO C(145) U(IJ) .0, 0.04000 = C(144) TO O(253) U(IJ) .0, 0.04000 = C(145) TO C(146) U(IJ) .0, 0.04000 = C(147) TO C(148) U(IJ) .0, 0.04000 = C(147) TO C(152) U(IJ) .0, 0.04000 = C(148) TO C(149) U(IJ) .0, 0.04000 = C(148) TO O(160) U(IJ) .0, 0.04000 = C(149) TO C(150) U(IJ) .0, 0.04000 = C(150) TO C(151) U(IJ) .0, 0.04000 = C(151) TO C(152) U(IJ) .0, 0.04000 = C(152) TO O(168) U(IJ) .0, 0.04000 = O(153) TO C(154) U(IJ) .0, 0.04000 = C(154) TO C(155) U(IJ) .0, 0.04000 = C(155) TO C(156) U(IJ) .0, 0.04000 = C(156) TO C(157) U(IJ) .0, 0.04000 = C(157) TO C(158) U(IJ) .0, 0.04000 = C(158) TO C(159) U(IJ) .0, 0.04000 = C(159) TO O(160) U(IJ) .0, 0.04000 = O(161) TO C(162) U(IJ) .0, 0.04000 = C(162) TO C(163) U(IJ) .0, 0.04000 = C(163) TO C(164) U(IJ) .0, 0.04000 = C(164) TO C(165) U(IJ) .0, 0.04000 = C(165) TO C(166) U(IJ) .0, 0.04000 = C(166) TO C(167) U(IJ) .0, 0.04000 = C(167) TO O(168) U(IJ) .0, 0.04000 = C(247) TO C(248) U(IJ) .0, 0.04000 = C(247) TO C(252) U(IJ) .0, 0.04000 = C(248) TO C(249) U(IJ) .0, 0.04000 = C(248) TO O(260) U(IJ) .0, 0.04000 = C(249) TO C(250) U(IJ) .0, 0.04000 = C(250) TO C(251) U(IJ) .0, 0.04000 = C(251) TO C(252) U(IJ) .0, 0.04000 = C(252) TO O(268) U(IJ) .0, 0.04000 = O(253) TO C(254) U(IJ) .0, 0.04000 = C(254) TO C(255) U(IJ) .0, 0.04000 = C(255) TO C(256) U(IJ) .0, 0.04000 = C(256) TO C(257) U(IJ) .0, 0.04000 = C(257) TO C(258) U(IJ) .0, 0.04000 = C(258) TO C(259) U(IJ) .0, 0.04000 = C(259) TO O(260) U(IJ) .0, 0.04000 = O(261) TO C(262) U(IJ) .0, 0.04000 = C(262) TO C(263) U(IJ) .0, 0.04000 = C(263) TO C(264) U(IJ) .0, 0.04000 = C(264) TO C(265) U(IJ) .0, 0.04000 = C(265) TO C(266) U(IJ) .0, 0.04000 = C(266) TO C(267) U(IJ) .0, 0.04000 = C(267) TO O(268) U(IJ) .0, 0.08000 = C(301) TO CL(302) U(IJ) .0, 0.08000 = C(301) TO CL(303) U(IJ) .0, 0.08000 = C(301) TO CL(304) U(IJ) .0, 0.08000 = C(305) TO CL(306) U(IJ) .0, 0.08000 = C(305) TO CL(307) U(IJ) .0, 0.08000 = C(305) TO CL(308) REM THERMSIM END (DO NOT REMOVE THIS LINE) END ; # Manually omitted reflections loop_ _oxford_refln_omitted_index_h _oxford_refln_omitted_index_k _oxford_refln_omitted_index_l _oxford_refln_omitted_flag _oxford_refln_omitted_details -2 1 1 x . 0 0 2 x . # start Validation Reply Form _vrf_PLAT410_I ; PROBLEM: Short Intra H...H Contact H1451 .. H2542 .. 1.75 Ang. RESPONSE: This is due to disorder in the macrocycle. ; _vrf_PLAT411_I ; PROBLEM: Short Inter H...H Contact H1141 .. H1672 .. 1.54 Ang. RESPONSE: This is due to disorder in the macrocycle. ; # end Validation Reply Form