# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _audit_creation_method CRYSTALS_ver_12-03-99 _publ_contact_author_name 'Jeremy Sanders' _publ_contact_author_address ; Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW UNITED KINGDOM ; _publ_contact_author_email JKMS@CAM.AC.UK _publ_section_title ; Large-scale synthesis of alkyne-linked tripodal porphyrins via palladium-mediated coupling conditions ; loop_ _publ_author_name 'J. Sanders' 'Thibaut Jarrosson' 'Sofia I. Pascu' 'Lok Tong' ###################################### ## denoted 5 in text ## ###################################### data_cam193 _database_code_depnum_ccdc_archive 'CCDC 288530' #========================================================================== _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point ? # choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' _refine_ls_matrix_type full # choose from 'heavy, direct, difmap, geom' _atom_sites_solution_primary direct # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' _refine_ls_hydrogen_treatment noref #**************************************************************************** # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al 2003) ; _computing_publication_material ; CRYSTALS (Watkin et al 2003) ; _computing_molecular_graphics ; CAMERON (Watkin et al 1996) ; #============================================================= _cell_length_a 45.66(5) _cell_angle_alpha 90 _cell_length_b 14.605(15) _cell_angle_beta 92.5(1) _cell_length_c 30.04(3) _cell_angle_gamma 90 _cell_volume 20014(36) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 # choose from: rm (reference molecule of # known chirality), ad (anomolous # dispersion - ie. Flack param), rmad # (both rm and ad), syn (known from # synthetic pathway), unk (unknown) # or . (not applicable). _chemical_absolute_configuration . 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 ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B '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_IV_Table_2.2B 'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B 'Zn ' 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041 International_Tables_Vol_IV_Table_2.2B _cell_formula_units_Z 4 _chemical_formula_sum ' C218 H234 N12 O3 Zn3 ' _chemical_formula_moiety ' C218 H234 N12 O3 Zn3 ' _chemical_compound_source ; ? ; _chemical_formula_weight 3218.48 _cell_measurement_reflns_used 63297 _cell_measurement_theta_min 2 _cell_measurement_theta_max 19 _cell_measurement_temperature 150 _exptl_crystal_description ' needle ' _exptl_crystal_colour ' red ' _exptl_crystal_size_min 0.01 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_max 0.02 _exptl_crystal_density_diffrn 1.067 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 6960 _exptl_absorpt_coefficient_mu 0.409 _diffrn_measurement_device_type ; Bruker AXS SMART 1K CCD diffractometer ; _diffrn_radiation_monochromator 'silicon 111' _computing_data_collection ; SMART (Siemens, 1993) ; _computing_data_reduction ; Bruker SAINT version 6.36a (Bruker, 2002) ; _computing_cell_refinement ; Bruker SAINT version 6.36a (Bruker, 2002) ; _computing_structure_solution ; SHELXS 86 (Sheldrick, 1986) ; _diffrn_measurement_method 'thin slice \w-scans' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS (Siemens, 1996) ; _exptl_absorpt_correction_T_min 0.92 _exptl_absorpt_correction_T_max 0.96 # Sheldrick geometric definitions 0.92 0.96 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 63297 _reflns_number_total 12041 _diffrn_reflns_av_R_equivalents 0.05 # Number of reflections with Friedels Law is 12041 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 12847 _diffrn_reflns_theta_min 1.978 _diffrn_reflns_theta_max 16.993 _diffrn_measured_fraction_theta_max 0.928 _diffrn_reflns_theta_full 15.974 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 24 _reflns_limit_h_min -37 _reflns_limit_h_max 37 _reflns_limit_k_min 0 _reflns_limit_k_max 12 _reflns_limit_l_min 0 _reflns_limit_l_max 24 _refine_diff_density_min -0.49 _refine_diff_density_max 0.94 _refine_ls_number_reflns 5680 _refine_ls_number_restraints 145 _refine_ls_number_parameters 972 #_refine_ls_R_factor_ref 0.0790 _refine_ls_wR_factor_ref 0.0874 _refine_ls_goodness_of_fit_ref 1.1526 #_reflns_number_all 11926 _refine_ls_R_factor_all 0.1362 _refine_ls_wR_factor_all 0.1036 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>3.00u(I) _reflns_number_gt 5680 _refine_ls_R_factor_gt 0.0790 _refine_ls_wR_factor_gt 0.0874 _refine_ls_shift/su_max 0.039909 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 6.60 -4.17 5.00 ; _diffrn_radiation_source 'Daresbury SRS Station 9.8' _diffrn_radiation_type 'synchrotron ' _diffrn_radiation_wavelength 0.6904 ## -------------------REFERENCES ----------------------## ## Insert your own references - in alphabetic order _publ_section_references ; A New High Flux Chemical and Materials Crystallography Station at the SRS Daresbury: Part 1 Design, Commissioning and Test Results Cernik R.J., Clegg W., Catlow C.R.A., Bushnell-Wye G., Flaherty J.V., Greaves G.N., Hamichi M., Burrows I., Taylor D.J., Teat S.J. J. Synchrotron Rad.,(1997), 4 , 279-286 . Sheldrick, G.M. (1986). SHELXS86. Program for the solution of crystal structures. Univ. of Gottingen, Federal Republic of Germany. Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C., Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. and Spagna, R. (1999) SIR97: a new tool for crystal structure determination and refinement.J. App. Cryst. 32, 115-119 Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K., Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994), Acta Cryst, A50, 411-437 Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 # Replace trailing . with the number of unfound # hydrogen atoms attaced to relavent atom 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 0.54696(5) 0.34005(14) 0.59474(9) 0.0780 1.0000 Uani . . . . . . Zn2 Zn 0.75142(4) 0.46396(13) 0.13724(7) 0.0508 1.0000 Uani . . . . . . Zn3 Zn 0.89930(4) -0.46897(12) 0.20300(6) 0.0454 1.0000 Uani . . . . . . N1 N 0.5895(3) 0.3634(9) 0.5791(5) 0.0654 1.0000 Uani . . . . . . N2 N 0.5401(3) 0.4774(10) 0.5992(5) 0.0736 1.0000 Uani . . . . . . N3 N 0.5045(3) 0.3186(10) 0.6144(6) 0.0985 1.0000 Uani . . . . . . N4 N 0.5548(3) 0.2050(11) 0.5970(7) 0.1136 1.0000 Uani . . . . . . N5 N 0.7217(3) 0.4364(8) 0.1883(4) 0.0538 1.0000 Uani . . . . . . N6 N 0.7530(3) 0.6000(8) 0.1593(4) 0.0521 1.0000 Uani . . . . . . N7 N 0.7735(2) 0.5039(8) 0.0796(4) 0.0402 1.0000 Uani . . . . . . N8 N 0.7386(3) 0.3459(8) 0.1050(5) 0.0541 1.0000 Uani . . . . . . N9 N 0.9097(2) -0.3620(7) 0.2441(4) 0.0358 1.0000 Uani . . . . . . N10 N 0.9323(2) -0.4292(7) 0.1581(4) 0.0430 1.0000 Uani . . . . . . N11 N 0.8969(3) -0.5926(8) 0.1689(4) 0.0446 1.0000 Uani . . . . . . N12 N 0.8747(2) -0.5240(8) 0.2551(4) 0.0397 1.0000 Uani . . . . . . O1 O 0.7898(2) 0.4132(7) 0.1678(4) 0.067(3) 1.0000 Uiso . . . . . . O2 O 0.8619(2) -0.4098(7) 0.1708(3) 0.053(3) 1.0000 Uiso . . . . . . O5 O 0.8393(2) 0.4587(8) 0.1110(4) 0.079(4) 1.0000 Uiso . . . . . . C1 C 0.6084(4) 0.2039(13) 0.5796(6) 0.071(6) 1.0000 Uiso . . . . . . C2 C 0.6105(4) 0.2983(14) 0.5718(6) 0.073(6) 1.0000 Uiso . . . . . . C3 C 0.6387(4) 0.3396(13) 0.5556(6) 0.072(6) 1.0000 Uiso . . . . . . C4 C 0.6335(4) 0.4306(12) 0.5532(6) 0.070(6) 1.0000 Uiso . . . . . . C5 C 0.6027(4) 0.4460(13) 0.5683(6) 0.065(5) 1.0000 Uiso . . . . . . C6 C 0.5895(4) 0.5320(13) 0.5752(5) 0.067(5) 1.0000 Uiso . . . . . . C7 C 0.5601(4) 0.5467(13) 0.5914(6) 0.070(6) 1.0000 Uiso . . . . . . C8 C 0.5472(4) 0.6340(13) 0.6006(6) 0.082(6) 1.0000 Uiso . . . . . . C9 C 0.5186(5) 0.6147(14) 0.6166(7) 0.092(7) 1.0000 Uiso . . . . . . C10 C 0.5152(4) 0.5177(14) 0.6157(6) 0.077(6) 1.0000 Uiso . . . . . . C11 C 0.4878(4) 0.4746(15) 0.6252(6) 0.089(6) 1.0000 Uiso . . . . . . C12 C 0.4840(5) 0.3817(15) 0.6246(6) 0.079(6) 1.0000 Uiso . . . . . . C13 C 0.4558(4) 0.3372(15) 0.6346(7) 0.097(7) 1.0000 Uiso . . . . . . C14 C 0.4599(4) 0.2479(14) 0.6327(7) 0.093(7) 1.0000 Uiso . . . . . . C15 C 0.4905(6) 0.2380(18) 0.6202(8) 0.114(8) 1.0000 Uiso . . . . . . C16 C 0.5032(4) 0.1546(18) 0.6153(9) 0.152(10) 1.0000 Uiso . . . . . . C17 C 0.5348(6) 0.138(2) 0.6031(8) 0.136(9) 1.0000 Uiso . . . . . . C18 C 0.5487(7) 0.046(2) 0.6001(9) 0.162(10) 1.0000 Uiso . . . . . . C19 C 0.5781(6) 0.0604(17) 0.5932(8) 0.129(9) 1.0000 Uiso . . . . . . C20 C 0.5816(5) 0.1618(15) 0.5904(6) 0.089(6) 1.0000 Uiso . . . . . . C21 C 0.7072(3) 0.2816(11) 0.1656(5) 0.049(5) 1.0000 Uiso . . . . . . C22 C 0.7069(3) 0.3559(11) 0.1958(5) 0.044(5) 1.0000 Uiso . . . . . . C23 C 0.6900(3) 0.3598(12) 0.2373(6) 0.061(5) 1.0000 Uiso . . . . . . C24 C 0.6931(3) 0.4455(11) 0.2539(5) 0.060(5) 1.0000 Uiso . . . . . . C25 C 0.7135(4) 0.4936(12) 0.2240(6) 0.058(5) 1.0000 Uiso . . . . . . C26 C 0.7215(3) 0.5856(10) 0.2278(5) 0.039(4) 1.0000 Uiso . . . . . . C27 C 0.7391(3) 0.6334(11) 0.1984(6) 0.048(5) 1.0000 Uiso . . . . . . C28 C 0.7483(3) 0.7311(10) 0.2033(5) 0.048(5) 1.0000 Uiso . . . . . . C29 C 0.7665(3) 0.7494(10) 0.1678(5) 0.046(5) 1.0000 Uiso . . . . . . C30 C 0.7689(3) 0.6698(11) 0.1390(5) 0.040(4) 1.0000 Uiso . . . . . . C31 C 0.7854(3) 0.6642(10) 0.1000(5) 0.040(4) 1.0000 Uiso . . . . . . C32 C 0.7871(3) 0.5873(12) 0.0717(5) 0.042(4) 1.0000 Uiso . . . . . . C33 C 0.8037(3) 0.5825(11) 0.0294(5) 0.047(5) 1.0000 Uiso . . . . . . C34 C 0.7996(3) 0.4981(10) 0.0116(5) 0.041(5) 1.0000 Uiso . . . . . . C35 C 0.7804(3) 0.4519(11) 0.0426(6) 0.044(4) 1.0000 Uiso . . . . . . C36 C 0.7696(3) 0.3601(10) 0.0353(5) 0.047(5) 1.0000 Uiso . . . . . . C37 C 0.7493(3) 0.3145(10) 0.0644(5) 0.040(5) 1.0000 Uiso . . . . . . C38 C 0.7362(3) 0.2257(10) 0.0555(5) 0.039(4) 1.0000 Uiso . . . . . . C39 C 0.7199(3) 0.2061(10) 0.0929(5) 0.048(5) 1.0000 Uiso . . . . . . C40 C 0.7210(3) 0.2801(11) 0.1245(5) 0.042(4) 1.0000 Uiso . . . . . . C41 C 0.8769(3) -0.3963(10) 0.3093(5) 0.042(4) 1.0000 Uiso . . . . . . C42 C 0.8982(3) -0.3440(10) 0.2851(6) 0.039(4) 1.0000 Uiso . . . . . . C43 C 0.9109(3) -0.2617(10) 0.3027(5) 0.049(5) 1.0000 Uiso . . . . . . C44 C 0.9312(3) -0.2347(10) 0.2711(5) 0.043(4) 1.0000 Uiso . . . . . . C45 C 0.9303(3) -0.2938(11) 0.2339(5) 0.043(4) 1.0000 Uiso . . . . . . C46 C 0.9481(3) -0.2888(10) 0.1944(5) 0.037(4) 1.0000 Uiso . . . . . . C47 C 0.9488(3) -0.3495(12) 0.1602(5) 0.047(5) 1.0000 Uiso . . . . . . C48 C 0.9678(3) -0.3442(11) 0.1205(5) 0.045(4) 1.0000 Uiso . . . . . . C49 C 0.9635(3) -0.4181(10) 0.0950(5) 0.041(4) 1.0000 Uiso . . . . . . C50 C 0.9406(3) -0.4728(11) 0.1183(5) 0.039(4) 1.0000 Uiso . . . . . . C51 C 0.9289(3) -0.5560(11) 0.1022(5) 0.050(5) 1.0000 Uiso . . . . . . C52 C 0.9085(3) -0.6118(11) 0.1268(6) 0.048(5) 1.0000 Uiso . . . . . . C53 C 0.8974(3) -0.6981(10) 0.1125(5) 0.045(4) 1.0000 Uiso . . . . . . C54 C 0.8803(3) -0.7320(10) 0.1469(5) 0.046(5) 1.0000 Uiso . . . . . . C55 C 0.8789(3) -0.6665(11) 0.1828(5) 0.041(4) 1.0000 Uiso . . . . . . C56 C 0.8635(3) -0.6760(10) 0.2231(5) 0.036(4) 1.0000 Uiso . . . . . . C57 C 0.8605(3) -0.6103(11) 0.2560(5) 0.044(5) 1.0000 Uiso . . . . . . C58 C 0.8425(3) -0.6162(11) 0.2978(5) 0.048(5) 1.0000 Uiso . . . . . . C59 C 0.8449(3) -0.5372(11) 0.3209(5) 0.047(4) 1.0000 Uiso . . . . . . C60 C 0.8659(3) -0.4805(11) 0.2942(5) 0.038(4) 1.0000 Uiso . . . . . . C61 C 0.6348(3) 0.1426(11) 0.5787(6) 0.055(5) 1.0000 Uiso . . . . . . C62 C 0.6424(4) 0.1055(11) 0.6184(6) 0.061(5) 1.0000 Uiso . . . . . . C63 C 0.6666(4) 0.0450(13) 0.6202(6) 0.078(6) 1.0000 Uiso . . . . . . C64 C 0.6825(4) 0.0294(12) 0.5820(6) 0.070(5) 1.0000 Uiso . . . . . . C65 C 0.6766(4) 0.0644(11) 0.5412(6) 0.064(5) 1.0000 Uiso . . . . . . C66 C 0.6504(4) 0.1235(12) 0.5396(6) 0.069(6) 1.0000 Uiso . . . . . . C67 C 0.6916(4) 0.0424(12) 0.5006(6) 0.064(5) 1.0000 Uiso . . . . . . C68 C 0.7049(4) 0.0207(12) 0.4673(6) 0.062(5) 1.0000 Uiso . . . . . . C69 C 0.8649(3) -0.3587(10) 0.3525(5) 0.042(4) 1.0000 Uiso . . . . . . C70 C 0.8779(4) -0.3796(11) 0.3920(6) 0.064(5) 1.0000 Uiso . . . . . . C71 C 0.8687(4) -0.3377(13) 0.4321(6) 0.075(6) 1.0000 Uiso . . . . . . C72 C 0.8455(3) -0.2746(11) 0.4324(6) 0.057(5) 1.0000 Uiso . . . . . . C73 C 0.8324(3) -0.2555(10) 0.3943(5) 0.049(5) 1.0000 Uiso . . . . . . C74 C 0.8419(3) -0.2958(10) 0.3536(5) 0.041(4) 1.0000 Uiso . . . . . . C75 C 0.8086(4) -0.1916(11) 0.3926(5) 0.060(5) 1.0000 Uiso . . . . . . C76 C 0.7872(4) -0.1411(11) 0.3908(5) 0.056(5) 1.0000 Uiso . . . . . . C77 C 0.6902(3) 0.1958(11) 0.1810(5) 0.053(5) 1.0000 Uiso . . . . . . C78 C 0.6644(4) 0.1685(11) 0.1637(5) 0.059(5) 1.0000 Uiso . . . . . . C79 C 0.6487(4) 0.0935(13) 0.1805(6) 0.072(6) 1.0000 Uiso . . . . . . C80 C 0.6598(4) 0.0479(12) 0.2152(6) 0.066(5) 1.0000 Uiso . . . . . . C81 C 0.6852(3) 0.0711(11) 0.2349(5) 0.054(5) 1.0000 Uiso . . . . . . C82 C 0.7001(3) 0.1487(11) 0.2176(6) 0.060(5) 1.0000 Uiso . . . . . . C83 C 0.6971(4) 0.0239(12) 0.2727(6) 0.061(5) 1.0000 Uiso . . . . . . C84 C 0.7092(4) -0.0027(11) 0.3055(6) 0.065(5) 1.0000 Uiso . . . . . . C85 C 0.7218(3) -0.0232(11) 0.3463(5) 0.055(5) 1.0000 Uiso . . . . . . C86 C 0.7490(4) -0.0735(12) 0.3480(6) 0.069(6) 1.0000 Uiso . . . . . . C87 C 0.7602(3) -0.0865(11) 0.3872(6) 0.055(5) 1.0000 Uiso . . . . . . C88 C 0.7472(3) -0.0573(11) 0.4284(5) 0.061(5) 1.0000 Uiso . . . . . . C89 C 0.7191(3) -0.0085(11) 0.4265(6) 0.057(5) 1.0000 Uiso . . . . . . C90 C 0.7077(3) 0.0032(10) 0.3858(6) 0.056(5) 1.0000 Uiso . . . . . . C91 C 0.8493(2) -0.7686(8) 0.2324(4) 0.054(4) 1.0000 Uiso . . . . . . C92 C 0.8271(2) -0.8006(8) 0.2075(4) 0.047(3) 1.0000 Uiso . . . . . . C93 C 0.8148(2) -0.8896(8) 0.2186(4) 0.046(3) 1.0000 Uiso . . . . . . C94 C 0.8254(2) -0.9401(7) 0.2543(3) 0.046(3) 1.0000 Uiso . . . . . . C95 C 0.8489(2) -0.9090(8) 0.2788(4) 0.061(4) 1.0000 Uiso . . . . . . C96 C 0.8601(2) -0.8187(7) 0.2682(4) 0.051(3) 1.0000 Uiso . . . . . . C97 C 0.9397(3) -0.5892(8) 0.0571(4) 0.049(4) 1.0000 Uiso . . . . . . C98 C 0.9364(3) -0.5304(9) 0.0217(4) 0.051(4) 1.0000 Uiso . . . . . . C99 C 0.9468(3) -0.5550(9) -0.0203(5) 0.057(4) 1.0000 Uiso . . . . . . C100 C 0.9605(3) -0.6443(9) -0.0266(5) 0.057(4) 1.0000 Uiso . . . . . . C101 C 0.9627(3) -0.7025(9) 0.0103(4) 0.053(4) 1.0000 Uiso D . . . . . C102 C 0.9527(3) -0.6735(9) 0.0516(4) 0.050(4) 1.0000 Uiso . . . . . . C103 C 0.96728(19) -0.2038(6) 0.1906(3) 0.041(2) 1.0000 Uiso . . . . . . C104 C 0.9546(3) -0.1184(9) 0.1888(3) 0.059(2) 1.0000 Uiso . . . . . . C105 C 0.97226(19) -0.0386(7) 0.1859(3) 0.056(2) 1.0000 Uiso D . . . . . C106 C 1.00211(19) -0.0452(7) 0.1850(4) 0.054(2) 1.0000 Uiso . . . . . . C107 C 1.0158(2) -0.1334(8) 0.1863(3) 0.056(2) 1.0000 Uiso . . . . . . C108 C 0.9978(3) -0.2121(8) 0.1905(3) 0.044(2) 1.0000 Uiso . . . . . . C109 C 0.7819(3) 0.3118(9) -0.0050(5) 0.039(4) 1.0000 Uiso . . . . . . C110 C 0.8121(3) 0.2894(10) -0.0067(5) 0.049(5) 1.0000 Uiso . . . . . . C111 C 0.8251(3) 0.2473(10) -0.0438(5) 0.041(4) 1.0000 Uiso . . . . . . C112 C 0.8081(3) 0.2274(10) -0.0788(5) 0.044(4) 1.0000 Uiso . . . . . . C113 C 0.7775(3) 0.2460(9) -0.0784(5) 0.047(5) 1.0000 Uiso D . . . . . C114 C 0.7654(3) 0.2897(9) -0.0403(5) 0.035(4) 1.0000 Uiso . . . . . . C115 C 0.8027(3) 0.7467(10) 0.0834(5) 0.043(4) 1.0000 Uiso . . . . . . C116 C 0.8329(3) 0.7516(11) 0.0873(5) 0.055(5) 1.0000 Uiso . . . . . . C117 C 0.8494(3) 0.8265(11) 0.0714(5) 0.050(5) 1.0000 Uiso . . . . . . C118 C 0.8344(3) 0.8934(10) 0.0486(5) 0.048(5) 1.0000 Uiso . . . . . . C119 C 0.8048(3) 0.8914(11) 0.0441(5) 0.048(5) 1.0000 Uiso . . . . . . C120 C 0.7884(3) 0.8170(11) 0.0615(5) 0.047(5) 1.0000 Uiso . . . . . . C121 C 0.7074(3) 0.6333(11) 0.2685(6) 0.054(5) 1.0000 Uiso . . . . . . C122 C 0.6815(3) 0.6848(10) 0.2613(5) 0.050(5) 1.0000 Uiso . . . . . . C123 C 0.6662(3) 0.7231(11) 0.2979(6) 0.061(5) 1.0000 Uiso . . . . . . C124 C 0.6763(3) 0.7124(11) 0.3401(6) 0.057(5) 1.0000 Uiso . . . . . . C125 C 0.7024(3) 0.6637(11) 0.3475(5) 0.057(5) 1.0000 Uiso . . . . . . C126 C 0.7170(3) 0.6249(11) 0.3100(6) 0.057(5) 1.0000 Uiso . . . . . . C127 C 0.6062(2) 0.6154(8) 0.5622(4) 0.059(4) 1.0000 Uiso . . . . . . C128 C 0.5980(2) 0.6744(8) 0.5305(4) 0.058(3) 1.0000 Uiso . . . . . . C129 C 0.6148(2) 0.7535(8) 0.5196(4) 0.060(3) 1.0000 Uiso . . . . . . C130 C 0.6416(2) 0.7688(7) 0.5397(3) 0.050(3) 1.0000 Uiso . . . . . . C131 C 0.6500(2) 0.7065(8) 0.5741(4) 0.055(4) 1.0000 Uiso . . . . . . C132 C 0.6317(2) 0.6300(7) 0.5849(4) 0.059(3) 1.0000 Uiso . . . . . . C133 C 0.4596(3) 0.5305(8) 0.6408(4) 0.097(4) 1.0000 Uiso . . . . . . C134 C 0.4406(3) 0.5411(9) 0.6085(4) 0.106(4) 1.0000 Uiso . . . . . . C135 C 0.4117(3) 0.5799(9) 0.6237(5) 0.152(4) 1.0000 Uiso D . . . . . C136 C 0.4080(3) 0.5983(9) 0.6663(5) 0.128(4) 1.0000 Uiso . . . . . . C137 C 0.4270(3) 0.5875(9) 0.7006(4) 0.126(4) 1.0000 Uiso D . . . . . C138 C 0.4579(3) 0.5470(9) 0.6855(4) 0.108(4) 1.0000 Uiso . . . . . . C139 C 0.48544(19) 0.0670(6) 0.6235(3) 0.212(2) 1.0000 Uiso D U . . . . C140 C 0.4822(3) 0.0167(9) 0.5842(3) 0.212(2) 1.0000 Uiso D U . . . . C141 C 0.46635(19) -0.0683(7) 0.5857(3) 0.212(2) 1.0000 Uiso D U . . . . C142 C 0.45418(19) -0.0985(7) 0.6261(4) 0.212(2) 1.0000 Uiso D U . . . . C143 C 0.4573(2) -0.0458(8) 0.6646(3) 0.212(2) 1.0000 Uiso D U . . . . C144 C 0.4740(3) 0.0389(8) 0.6634(3) 0.212(2) 1.0000 Uiso D U . . . . C200 C 0.8575(3) -0.9629(12) 0.3189(5) 0.058(5) 1.0000 Uiso . . . . . . C201 C 0.8866(4) -0.9323(12) 0.3353(6) 0.074(6) 1.0000 Uiso . . . . . . C202 C 0.8346(4) -0.9546(12) 0.3575(6) 0.079(6) 1.0000 Uiso . . . . . . C203 C 0.8604(4) -1.0641(13) 0.3060(6) 0.090(6) 1.0000 Uiso . . . . . . C204 C 0.7918(3) -0.9334(11) 0.1889(5) 0.058(5) 1.0000 Uiso . . . . . . C205 C 0.7759(4) -0.8600(12) 0.1613(6) 0.068(5) 1.0000 Uiso . . . . . . C206 C 0.8069(4) -1.0001(12) 0.1568(6) 0.074(6) 1.0000 Uiso . . . . . . C207 C 0.7684(4) -0.9869(11) 0.2180(6) 0.070(5) 1.0000 Uiso . . . . . . C208 C 0.9457(3) -0.4906(10) -0.0589(5) 0.053(5) 1.0000 Uiso . . . . . . C209 C 0.9693(4) -0.4133(13) -0.0533(6) 0.081(6) 1.0000 Uiso . . . . . . C210 C 0.9153(4) -0.4456(11) -0.0605(6) 0.070(5) 1.0000 Uiso . . . . . . C211 C 0.9533(3) -0.5311(11) -0.1053(5) 0.063(5) 1.0000 Uiso . . . . . . C212 C 0.9756(2) -0.8006(8) 0.0029(4) 0.070(4) 1.0000 Uiso D U . . . . C213 C 0.9947(5) -0.8275(16) 0.0440(8) 0.069(4) 0.5000 Uiso D U . . . . C214 C 0.9511(5) -0.8703(14) -0.0011(9) 0.069(4) 0.5000 Uiso D U . . . . C215 C 0.9960(5) -0.8050(15) -0.0381(8) 0.069(4) 0.5000 Uiso D U . . . . C413 C 1.0083(4) -0.8009(15) 0.0108(9) 0.072(4) 0.5000 Uiso D U . . . . C414 C 0.9604(5) -0.8697(14) 0.0332(8) 0.070(4) 0.5000 Uiso D U . . . . C415 C 0.9701(6) -0.8307(16) -0.0461(7) 0.071(4) 0.5000 Uiso D U . . . . C216 C 1.0486(3) -0.1421(11) 0.1892(5) 0.058(5) 1.0000 Uiso . . . . . . C217 C 1.0600(4) -0.2320(12) 0.1679(6) 0.076(6) 1.0000 Uiso . . . . . . C218 C 1.0653(4) -0.0635(11) 0.1666(5) 0.067(5) 1.0000 Uiso . . . . . . C219 C 1.0554(4) -0.1406(13) 0.2394(7) 0.086(6) 1.0000 Uiso . . . . . . C220 C 0.9560(2) 0.0565(7) 0.1833(3) 0.070(4) 1.0000 Uiso D U . . . . C221 C 0.9778(5) 0.1359(14) 0.1899(9) 0.070(4) 0.5000 Uiso D U . . . . C222 C 0.9315(5) 0.0630(15) 0.2191(8) 0.070(4) 0.5000 Uiso D U . . . . C223 C 0.9418(5) 0.0666(15) 0.1377(7) 0.070(4) 0.5000 Uiso D U . . . . C421 C 0.9774(5) 0.1334(14) 0.1701(9) 0.070(4) 0.5000 Uiso D U . . . . C422 C 0.9423(5) 0.0799(15) 0.2288(7) 0.070(4) 0.5000 Uiso D U . . . . C423 C 0.9318(5) 0.0520(15) 0.1487(8) 0.070(4) 0.5000 Uiso D U . . . . C224 C 0.8586(3) 0.2269(11) -0.0452(5) 0.054(5) 1.0000 Uiso . . . . . . C225 C 0.8696(4) 0.1767(11) -0.0869(6) 0.066(5) 1.0000 Uiso . . . . . . C226 C 0.8666(4) 0.1682(13) -0.0034(6) 0.081(6) 1.0000 Uiso . . . . . . C227 C 0.8750(4) 0.3195(12) -0.0407(6) 0.075(6) 1.0000 Uiso . . . . . . C228 C 0.7597(2) 0.2244(7) -0.1191(4) 0.058(3) 1.0000 Uiso D U . . . . C229 C 0.7682(3) 0.2907(9) -0.1570(5) 0.059(3) 1.0000 Uiso D U . . . . C230 C 0.7265(3) 0.2334(10) -0.1092(5) 0.059(3) 1.0000 Uiso D U . . . . C231 C 0.7657(3) 0.1250(9) -0.1345(5) 0.058(3) 1.0000 Uiso D U . . . . C232 C 0.6356(3) 0.7737(11) 0.2914(5) 0.058(5) 1.0000 Uiso . . . . . . C233 C 0.6303(4) 0.7920(12) 0.2439(6) 0.076(6) 1.0000 Uiso . . . . . . C234 C 0.6348(4) 0.8657(11) 0.3184(6) 0.066(5) 1.0000 Uiso . . . . . . C235 C 0.6120(4) 0.7120(12) 0.3118(6) 0.080(6) 1.0000 Uiso . . . . . . C236 C 0.7134(3) 0.6498(11) 0.3927(5) 0.056(5) 1.0000 Uiso . . . . . . C237 C 0.7030(4) 0.7254(14) 0.4269(7) 0.097(7) 1.0000 Uiso . . . . . . C238 C 0.7035(4) 0.5578(12) 0.4117(6) 0.082(6) 1.0000 Uiso . . . . . . C239 C 0.7475(4) 0.6516(13) 0.3921(6) 0.083(6) 1.0000 Uiso . . . . . . C240 C 0.7906(3) 0.9683(11) 0.0172(5) 0.050(5) 1.0000 Uiso . . . . . . C241 C 0.8021(3) 0.9693(12) -0.0306(6) 0.068(5) 1.0000 Uiso . . . . . . C242 C 0.7962(4) 1.0628(12) 0.0382(6) 0.073(6) 1.0000 Uiso . . . . . . C243 C 0.7565(4) 0.9601(12) 0.0172(6) 0.074(5) 1.0000 Uiso . . . . . . C244 C 0.8827(3) 0.8260(10) 0.0771(5) 0.047(4) 1.0000 Uiso . . . . . . C245 C 0.8979(4) 0.9146(12) 0.0571(6) 0.076(6) 1.0000 Uiso . . . . . . C246 C 0.8887(4) 0.8195(13) 0.1261(6) 0.087(6) 1.0000 Uiso . . . . . . C247 C 0.8971(4) 0.7427(12) 0.0528(6) 0.080(6) 1.0000 Uiso . . . . . . C248 C 0.6785(4) 0.7256(13) 0.5960(6) 0.075(6) 1.0000 Uiso . . . . . . C249 C 0.6908(5) 0.6411(15) 0.6184(7) 0.114(8) 1.0000 Uiso . . . . . . C250 C 0.7034(4) 0.7633(13) 0.5636(6) 0.085(6) 1.0000 Uiso . . . . . . C251 C 0.6724(5) 0.8003(15) 0.6327(7) 0.106(7) 1.0000 Uiso . . . . . . C252 C 0.6043(4) 0.8167(11) 0.4834(6) 0.064(5) 1.0000 Uiso . . . . . . C253 C 0.6044(4) 0.7692(14) 0.4387(7) 0.101(7) 1.0000 Uiso . . . . . . C254 C 0.6238(4) 0.9057(15) 0.4781(7) 0.101(7) 1.0000 Uiso . . . . . . C255 C 0.5726(4) 0.8511(14) 0.4962(7) 0.099(7) 1.0000 Uiso . . . . . . C256 C 0.4237(4) 0.6010(13) 0.7530(7) 0.232(9) 1.0000 Uiso D U . . . . C257 C 0.4531(6) 0.621(2) 0.7743(9) 0.232(9) 1.0000 Uiso D U . . . . C258 C 0.4109(6) 0.5141(19) 0.7742(9) 0.232(9) 1.0000 Uiso D U . . . . C259 C 0.4030(6) 0.6819(19) 0.7632(9) 0.232(9) 1.0000 Uiso D U . . . . C260 C 0.3884(4) 0.5851(12) 0.5894(6) 0.228(8) 1.0000 Uiso D U . . . . C261 C 0.3973(6) 0.648(2) 0.5513(9) 0.229(9) 1.0000 Uiso D U . . . . C262 C 0.3821(6) 0.4900(18) 0.5696(9) 0.229(9) 1.0000 Uiso D U . . . . C263 C 0.3602(5) 0.622(2) 0.6103(10) 0.229(9) 1.0000 Uiso D U . . . . C264 C 0.4461(4) -0.0716(17) 0.7071(10) 0.406(18) 1.0000 Uiso D U . . . . C265 C 0.4501(10) 0.005(3) 0.7410(12) 0.405(18) 1.0000 Uiso D U . . . . C266 C 0.4132(6) -0.095(3) 0.7041(14) 0.406(18) 1.0000 Uiso D U . . . . C267 C 0.4627(8) -0.157(3) 0.7243(14) 0.406(18) 1.0000 Uiso D U . . . . C268 C 0.4604(3) -0.1368(15) 0.5448(8) 0.336(14) 1.0000 Uiso D U . . . . C269 C 0.4800(8) -0.113(3) 0.5047(10) 0.336(14) 1.0000 Uiso D U . . . . C270 C 0.4671(8) -0.2367(19) 0.5588(12) 0.337(14) 1.0000 Uiso D U . . . . C271 C 0.4285(6) -0.131(3) 0.5303(12) 0.336(14) 1.0000 Uiso D U . . . . C300 C 0.7901(9) 0.431(3) 0.2170(15) 0.262(18) 1.0000 Uiso . . . . . . C302 C 0.8391(8) -0.362(2) 0.2019(12) 0.212(14) 1.0000 Uiso . . . . . . H31 H 0.6573 0.3069 0.5481 0.0869 1.0000 Uiso . . . . . . H41 H 0.6476 0.4786 0.5433 0.0843 1.0000 Uiso . . . . . . H81 H 0.5564 0.6956 0.5966 0.0985 1.0000 Uiso . . . . . . H91 H 0.5036 0.6605 0.6265 0.1100 1.0000 Uiso . . . . . . H131 H 0.4369 0.3690 0.6416 0.1159 1.0000 Uiso . . . . . . H141 H 0.4453 0.1982 0.6386 0.1111 1.0000 Uiso . . . . . . H181 H 0.5385 -0.0146 0.6025 0.1948 1.0000 Uiso . . . . . . H191 H 0.5939 0.0131 0.5906 0.1547 1.0000 Uiso . . . . . . H231 H 0.6784 0.3088 0.2509 0.0738 1.0000 Uiso . . . . . . H241 H 0.6835 0.4711 0.2810 0.0723 1.0000 Uiso . . . . . . H281 H 0.7424 0.7744 0.2275 0.0578 1.0000 Uiso . . . . . . H291 H 0.7767 0.8091 0.1627 0.0552 1.0000 Uiso . . . . . . H331 H 0.8159 0.6327 0.0163 0.0562 1.0000 Uiso . . . . . . H341 H 0.8079 0.4733 -0.0167 0.0496 1.0000 Uiso . . . . . . H381 H 0.7385 0.1873 0.0282 0.0467 1.0000 Uiso . . . . . . H391 H 0.7087 0.1480 0.0975 0.0571 1.0000 Uiso . . . . . . H431 H 0.9062 -0.2308 0.3315 0.0588 1.0000 Uiso . . . . . . H441 H 0.9446 -0.1808 0.2742 0.0520 1.0000 Uiso . . . . . . H481 H 0.9818 -0.2933 0.1138 0.0537 1.0000 Uiso . . . . . . H491 H 0.9735 -0.4334 0.0663 0.0488 1.0000 Uiso . . . . . . H531 H 0.9013 -0.7285 0.0833 0.0546 1.0000 Uiso . . . . . . H541 H 0.8703 -0.7930 0.1468 0.0554 1.0000 Uiso . . . . . . H581 H 0.8306 -0.6703 0.3070 0.0572 1.0000 Uiso . . . . . . H591 H 0.8350 -0.5204 0.3494 0.0565 1.0000 Uiso . . . . . . H621 H 0.6311 0.1207 0.6460 0.0736 1.0000 Uiso . . . . . . H631 H 0.6721 0.0143 0.6488 0.0939 1.0000 Uiso . . . . . . H641 H 0.6999 -0.0117 0.5846 0.0835 1.0000 Uiso . . . . . . H661 H 0.6437 0.1499 0.5106 0.0831 1.0000 Uiso . . . . . . H701 H 0.8942 -0.4253 0.3927 0.0770 1.0000 Uiso . . . . . . H711 H 0.8788 -0.3534 0.4606 0.0905 1.0000 Uiso . . . . . . H721 H 0.8391 -0.2448 0.4607 0.0683 1.0000 Uiso . . . . . . H741 H 0.8319 -0.2786 0.3253 0.0494 1.0000 Uiso . . . . . . H781 H 0.6561 0.2030 0.1379 0.0711 1.0000 Uiso . . . . . . H791 H 0.6296 0.0746 0.1669 0.0858 1.0000 Uiso . . . . . . H801 H 0.6488 -0.0059 0.2270 0.0788 1.0000 Uiso . . . . . . H821 H 0.7184 0.1698 0.2326 0.0722 1.0000 Uiso . . . . . . H861 H 0.7586 -0.0972 0.3204 0.0834 1.0000 Uiso . . . . . . H881 H 0.7569 -0.0699 0.4576 0.0736 1.0000 Uiso . . . . . . H901 H 0.6880 0.0325 0.3834 0.0669 1.0000 Uiso . . . . . . H921 H 0.8191 -0.7641 0.1821 0.0563 1.0000 Uiso . . . . . . H941 H 0.8158 -0.9994 0.2624 0.0558 1.0000 Uiso . . . . . . H961 H 0.8759 -0.7917 0.2871 0.0617 1.0000 Uiso . . . . . . H981 H 0.9265 -0.4700 0.0260 0.0609 1.0000 Uiso . . . . . . H1001 H 0.9681 -0.6635 -0.0564 0.0679 1.0000 Uiso . . . . . . H1021 H 0.9550 -0.7147 0.0779 0.0598 1.0000 Uiso . . . . . . H1041 H 0.9328 -0.1125 0.1894 0.0705 1.0000 Uiso . . . . . . H1061 H 1.0144 0.0114 0.1834 0.0646 1.0000 Uiso . . . . . . H1081 H 1.0069 -0.2740 0.1933 0.0533 1.0000 Uiso . . . . . . H1101 H 0.8247 0.3042 0.0195 0.0584 1.0000 Uiso . . . . . . H1121 H 0.8170 0.1988 -0.1058 0.0532 1.0000 Uiso . . . . . . H1141 H 0.7440 0.3044 -0.0399 0.0417 1.0000 Uiso . . . . . . H1161 H 0.8434 0.6997 0.1021 0.0656 1.0000 Uiso . . . . . . H1181 H 0.8456 0.9451 0.0350 0.0576 1.0000 Uiso . . . . . . H1201 H 0.7667 0.8154 0.0580 0.0561 1.0000 Uiso . . . . . . H1221 H 0.6741 0.6941 0.2303 0.0595 1.0000 Uiso . . . . . . H1241 H 0.6653 0.7390 0.3658 0.0684 1.0000 Uiso . . . . . . H1261 H 0.7355 0.5895 0.3153 0.0680 1.0000 Uiso . . . . . . H1281 H 0.5794 0.6625 0.5139 0.0693 1.0000 Uiso . . . . . . H1301 H 0.6545 0.8209 0.5307 0.0595 1.0000 Uiso . . . . . . H1321 H 0.6377 0.5870 0.6091 0.0707 1.0000 Uiso . . . . . . H1341 H 0.4449 0.5251 0.5768 0.1271 1.0000 Uiso . . . . . . H1361 H 0.3884 0.6237 0.6745 0.1538 1.0000 Uiso . . . . . . H1381 H 0.4744 0.5349 0.7067 0.1294 1.0000 Uiso . . . . . . H1401 H 0.4907 0.0394 0.5555 0.2540 1.0000 Uiso . . . . . . H1421 H 0.4433 -0.1578 0.6272 0.2541 1.0000 Uiso . . . . . . H1441 H 0.4771 0.0758 0.6911 0.2543 1.0000 Uiso . . . . . . H2011 H 0.8921 -0.9689 0.3622 0.0883 1.0000 Uiso . . . . . . H2012 H 0.9016 -0.9416 0.3115 0.0883 1.0000 Uiso . . . . . . H2013 H 0.8857 -0.8660 0.3433 0.0883 1.0000 Uiso . . . . . . H2021 H 0.8413 -0.9917 0.3836 0.0954 1.0000 Uiso . . . . . . H2022 H 0.8327 -0.8890 0.3666 0.0954 1.0000 Uiso . . . . . . H2023 H 0.8152 -0.9778 0.3471 0.0954 1.0000 Uiso . . . . . . H2031 H 0.8662 -1.1006 0.3328 0.1083 1.0000 Uiso . . . . . . H2032 H 0.8758 -1.0708 0.2824 0.1083 1.0000 Uiso . . . . . . H2033 H 0.8412 -1.0869 0.2944 0.1083 1.0000 Uiso . . . . . . H2051 H 0.7609 -0.8900 0.1420 0.0817 1.0000 Uiso . . . . . . H2052 H 0.7904 -0.8269 0.1422 0.0817 1.0000 Uiso . . . . . . H2053 H 0.7661 -0.8155 0.1817 0.0817 1.0000 Uiso . . . . . . H2061 H 0.7919 -1.0292 0.1371 0.0892 1.0000 Uiso . . . . . . H2062 H 0.8173 -1.0486 0.1743 0.0892 1.0000 Uiso . . . . . . H2063 H 0.8214 -0.9660 0.1381 0.0892 1.0000 Uiso . . . . . . H2071 H 0.7534 -1.0152 0.1980 0.0836 1.0000 Uiso . . . . . . H2072 H 0.7784 -1.0359 0.2356 0.0836 1.0000 Uiso . . . . . . H2073 H 0.7585 -0.9431 0.2388 0.0836 1.0000 Uiso . . . . . . H2091 H 0.9683 -0.3707 -0.0793 0.0969 1.0000 Uiso . . . . . . H2092 H 0.9892 -0.4416 -0.0518 0.0969 1.0000 Uiso . . . . . . H2093 H 0.9654 -0.3785 -0.0253 0.0969 1.0000 Uiso . . . . . . H2101 H 0.9144 -0.4023 -0.0863 0.0840 1.0000 Uiso . . . . . . H2102 H 0.9118 -0.4112 -0.0322 0.0840 1.0000 Uiso . . . . . . H2103 H 0.9000 -0.4940 -0.0641 0.0840 1.0000 Uiso . . . . . . H2111 H 0.9518 -0.4820 -0.1284 0.0760 1.0000 Uiso . . . . . . H2112 H 0.9737 -0.5560 -0.1048 0.0760 1.0000 Uiso . . . . . . H2113 H 0.9392 -0.5815 -0.1126 0.0760 1.0000 Uiso . . . . . . H2131 H 1.0031 -0.8901 0.0394 0.0822 0.5000 Uiso . . . . . . H2132 H 1.0110 -0.7824 0.0475 0.0822 0.5000 Uiso . . . . . . H2133 H 0.9823 -0.8272 0.0714 0.0822 0.5000 Uiso . . . . . . H2141 H 0.9597 -0.9326 -0.0058 0.0825 0.5000 Uiso . . . . . . H2142 H 0.9392 -0.8701 0.0268 0.0825 0.5000 Uiso . . . . . . H2143 H 0.9384 -0.8541 -0.0270 0.0825 0.5000 Uiso . . . . . . H2151 H 1.0038 -0.8686 -0.0415 0.0827 0.5000 Uiso . . . . . . H2152 H 1.0127 -0.7614 -0.0340 0.0827 0.5000 Uiso . . . . . . H2153 H 0.9847 -0.7876 -0.0654 0.0827 0.5000 Uiso . . . . . . H4131 H 1.0162 -0.8640 0.0060 0.0860 0.5000 Uiso . . . . . . H4132 H 1.0180 -0.7575 -0.0103 0.0860 0.5000 Uiso . . . . . . H4133 H 1.0124 -0.7813 0.0421 0.0860 0.5000 Uiso . . . . . . H4141 H 0.9689 -0.9320 0.0281 0.0845 0.5000 Uiso . . . . . . H4142 H 0.9633 -0.8516 0.0650 0.0845 0.5000 Uiso . . . . . . H4143 H 0.9390 -0.8708 0.0263 0.0845 0.5000 Uiso . . . . . . H4151 H 0.9783 -0.8933 -0.0509 0.0853 0.5000 Uiso . . . . . . H4152 H 0.9798 -0.7865 -0.0668 0.0853 0.5000 Uiso . . . . . . H4153 H 0.9485 -0.8316 -0.0521 0.0853 0.5000 Uiso . . . . . . H2171 H 1.0819 -0.2345 0.1707 0.0907 1.0000 Uiso . . . . . . H2172 H 1.0512 -0.2857 0.1837 0.0907 1.0000 Uiso . . . . . . H2173 H 1.0544 -0.2338 0.1358 0.0907 1.0000 Uiso . . . . . . H2181 H 1.0868 -0.0739 0.1698 0.0804 1.0000 Uiso . . . . . . H2182 H 1.0598 -0.0042 0.1810 0.0804 1.0000 Uiso . . . . . . H2183 H 1.0600 -0.0614 0.1343 0.0804 1.0000 Uiso . . . . . . H2191 H 1.0771 -0.1462 0.2440 0.1035 1.0000 Uiso . . . . . . H2192 H 1.0484 -0.0816 0.2526 0.1035 1.0000 Uiso . . . . . . H2193 H 1.0453 -0.1929 0.2543 0.1035 1.0000 Uiso . . . . . . H2211 H 0.9671 0.1956 0.1881 0.0834 0.5000 Uiso . . . . . . H2212 H 0.9931 0.1335 0.1662 0.0834 0.5000 Uiso . . . . . . H2213 H 0.9873 0.1301 0.2198 0.0834 0.5000 Uiso . . . . . . H2221 H 0.9215 0.1237 0.2167 0.0837 0.5000 Uiso . . . . . . H2222 H 0.9404 0.0564 0.2493 0.0837 0.5000 Uiso . . . . . . H2223 H 0.9169 0.0130 0.2142 0.0837 0.5000 Uiso . . . . . . H2231 H 0.9315 0.1268 0.1359 0.0835 0.5000 Uiso . . . . . . H2232 H 0.9572 0.0635 0.1141 0.0835 0.5000 Uiso . . . . . . H2233 H 0.9274 0.0159 0.1331 0.0835 0.5000 Uiso . . . . . . H4211 H 0.9667 0.1929 0.1686 0.0835 0.5000 Uiso . . . . . . H4212 H 0.9934 0.1377 0.1928 0.0835 0.5000 Uiso . . . . . . H4213 H 0.9861 0.1194 0.1404 0.0835 0.5000 Uiso . . . . . . H4221 H 0.9320 0.1402 0.2269 0.0839 0.5000 Uiso . . . . . . H4222 H 0.9580 0.0833 0.2519 0.0839 0.5000 Uiso . . . . . . H4223 H 0.9279 0.0312 0.2372 0.0839 0.5000 Uiso . . . . . . H4231 H 0.9216 0.1124 0.1471 0.0838 0.5000 Uiso . . . . . . H4232 H 0.9405 0.0372 0.1190 0.0838 0.5000 Uiso . . . . . . H4233 H 0.9175 0.0033 0.1572 0.0838 0.5000 Uiso . . . . . . H2251 H 0.8913 0.1670 -0.0846 0.0789 1.0000 Uiso . . . . . . H2252 H 0.8652 0.2144 -0.1139 0.0789 1.0000 Uiso . . . . . . H2253 H 0.8596 0.1161 -0.0895 0.0789 1.0000 Uiso . . . . . . H2261 H 0.8880 0.1544 -0.0036 0.0969 1.0000 Uiso . . . . . . H2262 H 0.8616 0.2031 0.0242 0.0969 1.0000 Uiso . . . . . . H2263 H 0.8553 0.1096 -0.0040 0.0969 1.0000 Uiso . . . . . . H2271 H 0.8966 0.3085 -0.0415 0.0898 1.0000 Uiso . . . . . . H2272 H 0.8694 0.3606 -0.0659 0.0898 1.0000 Uiso . . . . . . H2273 H 0.8696 0.3492 -0.0118 0.0898 1.0000 Uiso . . . . . . H2291 H 0.7564 0.2762 -0.1841 0.0709 1.0000 Uiso . . . . . . H2292 H 0.7895 0.2837 -0.1640 0.0709 1.0000 Uiso . . . . . . H2293 H 0.7642 0.3551 -0.1475 0.0709 1.0000 Uiso . . . . . . H2301 H 0.7151 0.2187 -0.1367 0.0709 1.0000 Uiso . . . . . . H2302 H 0.7220 0.2974 -0.0996 0.0709 1.0000 Uiso . . . . . . H2303 H 0.7209 0.1898 -0.0850 0.0709 1.0000 Uiso . . . . . . H2311 H 0.7538 0.1113 -0.1616 0.0693 1.0000 Uiso . . . . . . H2312 H 0.7870 0.1179 -0.1416 0.0693 1.0000 Uiso . . . . . . H2313 H 0.7603 0.0815 -0.1102 0.0693 1.0000 Uiso . . . . . . H2331 H 0.6111 0.8238 0.2403 0.0907 1.0000 Uiso . . . . . . H2332 H 0.6463 0.8320 0.2321 0.0907 1.0000 Uiso . . . . . . H2333 H 0.6300 0.7329 0.2272 0.0907 1.0000 Uiso . . . . . . H2341 H 0.6154 0.8963 0.3139 0.0797 1.0000 Uiso . . . . . . H2342 H 0.6508 0.9069 0.3077 0.0797 1.0000 Uiso . . . . . . H2343 H 0.6376 0.8524 0.3508 0.0797 1.0000 Uiso . . . . . . H2351 H 0.5924 0.7417 0.3083 0.0964 1.0000 Uiso . . . . . . H2352 H 0.6162 0.7026 0.3441 0.0964 1.0000 Uiso . . . . . . H2353 H 0.6119 0.6515 0.2962 0.0964 1.0000 Uiso . . . . . . H2371 H 0.7113 0.7115 0.4570 0.1163 1.0000 Uiso . . . . . . H2372 H 0.7100 0.7868 0.4169 0.1163 1.0000 Uiso . . . . . . H2373 H 0.6811 0.7255 0.4286 0.1163 1.0000 Uiso . . . . . . H2381 H 0.7113 0.5505 0.4425 0.0982 1.0000 Uiso . . . . . . H2382 H 0.7110 0.5071 0.3924 0.0982 1.0000 Uiso . . . . . . H2383 H 0.6816 0.5556 0.4125 0.0982 1.0000 Uiso . . . . . . H2391 H 0.7551 0.6421 0.4230 0.0994 1.0000 Uiso . . . . . . H2392 H 0.7544 0.7122 0.3806 0.0994 1.0000 Uiso . . . . . . H2393 H 0.7549 0.6017 0.3723 0.0994 1.0000 Uiso . . . . . . H2411 H 0.7924 1.0202 -0.0475 0.0819 1.0000 Uiso . . . . . . H2412 H 0.8237 0.9790 -0.0304 0.0819 1.0000 Uiso . . . . . . H2413 H 0.7975 0.9096 -0.0453 0.0819 1.0000 Uiso . . . . . . H2421 H 0.7866 1.1112 0.0197 0.0875 1.0000 Uiso . . . . . . H2422 H 0.8177 1.0745 0.0396 0.0875 1.0000 Uiso . . . . . . H2423 H 0.7879 1.0641 0.0690 0.0875 1.0000 Uiso . . . . . . H2431 H 0.7479 1.0113 -0.0006 0.0890 1.0000 Uiso . . . . . . H2432 H 0.7491 0.9635 0.0485 0.0890 1.0000 Uiso . . . . . . H2433 H 0.7507 0.9001 0.0038 0.0890 1.0000 Uiso . . . . . . H2451 H 0.9196 0.9105 0.0618 0.0909 1.0000 Uiso . . . . . . H2452 H 0.8902 0.9702 0.0725 0.0909 1.0000 Uiso . . . . . . H2453 H 0.8936 0.9188 0.0246 0.0909 1.0000 Uiso . . . . . . H2461 H 0.9103 0.8190 0.1313 0.1040 1.0000 Uiso . . . . . . H2462 H 0.8798 0.8734 0.1415 0.1040 1.0000 Uiso . . . . . . H2463 H 0.8799 0.7618 0.1380 0.1040 1.0000 Uiso . . . . . . H2471 H 0.9188 0.7446 0.0572 0.0958 1.0000 Uiso . . . . . . H2472 H 0.8926 0.7458 0.0202 0.0958 1.0000 Uiso . . . . . . H2473 H 0.8892 0.6843 0.0654 0.0958 1.0000 Uiso . . . . . . H2491 H 0.7099 0.6563 0.6327 0.1362 1.0000 Uiso . . . . . . H2492 H 0.6767 0.6190 0.6415 0.1362 1.0000 Uiso . . . . . . H2493 H 0.6938 0.5920 0.5956 0.1362 1.0000 Uiso . . . . . . H2501 H 0.7218 0.7743 0.5810 0.1021 1.0000 Uiso . . . . . . H2502 H 0.6968 0.8221 0.5498 0.1021 1.0000 Uiso . . . . . . H2503 H 0.7073 0.7173 0.5397 0.1021 1.0000 Uiso . . . . . . H2511 H 0.6910 0.8155 0.6485 0.1276 1.0000 Uiso . . . . . . H2512 H 0.6644 0.8567 0.6183 0.1276 1.0000 Uiso . . . . . . H2513 H 0.6578 0.7761 0.6546 0.1276 1.0000 Uiso . . . . . . H2531 H 0.5974 0.8127 0.4153 0.1215 1.0000 Uiso . . . . . . H2532 H 0.6248 0.7488 0.4315 0.1215 1.0000 Uiso . . . . . . H2533 H 0.5911 0.7148 0.4399 0.1215 1.0000 Uiso . . . . . . H2541 H 0.6157 0.9445 0.4536 0.1216 1.0000 Uiso . . . . . . H2542 H 0.6444 0.8876 0.4707 0.1216 1.0000 Uiso . . . . . . H2543 H 0.6237 0.9411 0.5066 0.1216 1.0000 Uiso . . . . . . H2551 H 0.5652 0.8933 0.4725 0.1192 1.0000 Uiso . . . . . . H2552 H 0.5734 0.8843 0.5252 0.1192 1.0000 Uiso . . . . . . H2553 H 0.5592 0.7973 0.4988 0.1192 1.0000 Uiso . . . . . . H2571 H 0.4505 0.6291 0.8071 0.2784 1.0000 Uiso . . . . . . H2572 H 0.4615 0.6781 0.7612 0.2784 1.0000 Uiso . . . . . . H2573 H 0.4667 0.5685 0.7686 0.2784 1.0000 Uiso . . . . . . H2581 H 0.4089 0.5233 0.8070 0.2780 1.0000 Uiso . . . . . . H2582 H 0.4243 0.4613 0.7684 0.2780 1.0000 Uiso . . . . . . H2583 H 0.3912 0.5012 0.7610 0.2780 1.0000 Uiso . . . . . . H2591 H 0.4011 0.6894 0.7962 0.2783 1.0000 Uiso . . . . . . H2592 H 0.4112 0.7393 0.7500 0.2783 1.0000 Uiso . . . . . . H2593 H 0.3832 0.6694 0.7501 0.2783 1.0000 Uiso . . . . . . H2611 H 0.3812 0.6500 0.5287 0.2745 1.0000 Uiso . . . . . . H2612 H 0.4010 0.7108 0.5631 0.2745 1.0000 Uiso . . . . . . H2613 H 0.4156 0.6239 0.5371 0.2745 1.0000 Uiso . . . . . . H2621 H 0.3664 0.4951 0.5465 0.2744 1.0000 Uiso . . . . . . H2622 H 0.4004 0.4653 0.5556 0.2744 1.0000 Uiso . . . . . . H2623 H 0.3755 0.4477 0.5938 0.2744 1.0000 Uiso . . . . . . H2631 H 0.3445 0.6251 0.5871 0.2751 1.0000 Uiso . . . . . . H2632 H 0.3638 0.6841 0.6228 0.2751 1.0000 Uiso . . . . . . H2633 H 0.3538 0.5795 0.6347 0.2751 1.0000 Uiso . . . . . . H2651 H 0.4422 -0.0144 0.7704 0.4862 1.0000 Uiso . . . . . . H2652 H 0.4715 0.0197 0.7440 0.4862 1.0000 Uiso . . . . . . H2653 H 0.4394 0.0611 0.7306 0.4862 1.0000 Uiso . . . . . . H2661 H 0.4058 -0.1132 0.7342 0.4875 1.0000 Uiso . . . . . . H2662 H 0.4104 -0.1475 0.6829 0.4875 1.0000 Uiso . . . . . . H2663 H 0.4021 -0.0408 0.6932 0.4875 1.0000 Uiso . . . . . . H2671 H 0.4549 -0.1748 0.7541 0.4872 1.0000 Uiso . . . . . . H2672 H 0.4841 -0.1424 0.7269 0.4872 1.0000 Uiso . . . . . . H2673 H 0.4600 -0.2086 0.7029 0.4872 1.0000 Uiso . . . . . . H2691 H 0.4759 -0.1567 0.4798 0.4035 1.0000 Uiso . . . . . . H2692 H 0.5011 -0.1182 0.5136 0.4035 1.0000 Uiso . . . . . . H2693 H 0.4758 -0.0491 0.4947 0.4035 1.0000 Uiso . . . . . . H2701 H 0.4633 -0.2786 0.5331 0.4039 1.0000 Uiso . . . . . . H2702 H 0.4881 -0.2417 0.5680 0.4039 1.0000 Uiso . . . . . . H2703 H 0.4542 -0.2542 0.5843 0.4039 1.0000 Uiso . . . . . . H2711 H 0.4251 -0.1737 0.5049 0.4034 1.0000 Uiso . . . . . . H2712 H 0.4156 -0.1482 0.5558 0.4034 1.0000 Uiso . . . . . . H2713 H 0.4240 -0.0669 0.5207 0.4034 1.0000 Uiso . . . . . . H3001 H 0.8086 0.4055 0.2301 0.3147 1.0000 Uiso . . . . . . H3002 H 0.7891 0.4979 0.2227 0.3147 1.0000 Uiso . . . . . . H3003 H 0.7729 0.3997 0.2311 0.3147 1.0000 Uiso . . . . . . H3021 H 0.8227 -0.3371 0.1836 0.2539 1.0000 Uiso . . . . . . H3022 H 0.8488 -0.3109 0.2184 0.2539 1.0000 Uiso . . . . . . H3023 H 0.8312 -0.4076 0.2237 0.2539 1.0000 Uiso . . . . . . 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 0.0491(14) 0.0564(15) 0.129(2) -0.0069(15) 0.0085(13) -0.0027(12) Zn2 0.0491(13) 0.0321(12) 0.0712(16) -0.0016(12) 0.0060(11) 0.0013(11) Zn3 0.0403(12) 0.0325(12) 0.0635(15) 0.0019(12) 0.0054(10) -0.0016(10) N1 0.054(10) 0.037(9) 0.106(13) -0.007(9) 0.013(9) 0.014(8) N2 0.044(9) 0.069(10) 0.108(13) -0.006(10) 0.027(9) 0.011(9) N3 0.059(11) 0.047(11) 0.189(18) 0.010(11) 0.011(11) -0.018(10) N4 0.049(12) 0.081(12) 0.21(2) 0.039(13) -0.011(11) -0.019(10) N5 0.068(10) 0.028(9) 0.065(11) -0.002(8) 0.001(8) -0.005(7) N6 0.053(9) 0.042(9) 0.061(10) 0.006(8) 0.006(8) -0.013(8) N7 0.038(8) 0.036(9) 0.046(9) 0.002(7) 0.005(7) -0.002(7) N8 0.053(9) 0.024(8) 0.085(12) 0.003(8) 0.018(8) 0.003(7) N9 0.040(8) 0.024(8) 0.043(9) 0.000(7) -0.003(7) -0.008(7) N10 0.034(8) 0.023(8) 0.072(11) 0.004(8) 0.001(7) -0.004(7) N11 0.047(9) 0.043(8) 0.044(10) 0.010(7) -0.001(7) -0.003(7) N12 0.044(8) 0.036(8) 0.039(9) 0.000(8) -0.005(7) 0.003(7) _refine_ls_extinction_method None 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 . 2.026(13) yes Zn1 . N2 . 2.035(15) yes Zn1 . N3 . 2.050(15) yes Zn1 . N4 . 2.006(17) yes Zn2 . N5 . 2.087(13) yes Zn2 . N6 . 2.097(13) yes Zn2 . N7 . 2.087(12) yes Zn2 . N8 . 2.064(13) yes Zn2 . O1 . 2.112(11) yes Zn3 . N9 . 2.047(11) yes Zn3 . N10 . 2.104(12) yes Zn3 . N11 . 2.079(12) yes Zn3 . N12 . 2.088(12) yes Zn3 . O2 . 2.144(10) yes N1 . C2 . 1.37(2) yes N1 . C5 . 1.386(19) yes N2 . C7 . 1.38(2) yes N2 . C10 . 1.37(2) yes N3 . C12 . 1.35(2) yes N3 . C15 . 1.35(3) yes N4 . C17 . 1.35(3) yes N4 . C20 . 1.39(2) yes N5 . C22 . 1.376(17) yes N5 . C25 . 1.410(19) yes N6 . C27 . 1.419(19) yes N6 . C30 . 1.392(17) yes N7 . C32 . 1.389(17) yes N7 . C35 . 1.381(17) yes N8 . C37 . 1.390(17) yes N8 . C40 . 1.383(17) yes N9 . C42 . 1.364(17) yes N9 . C45 . 1.404(17) yes N10 . C47 . 1.390(17) yes N10 . C50 . 1.406(17) yes N11 . C52 . 1.402(18) yes N11 . C55 . 1.418(17) yes N12 . C57 . 1.416(18) yes N12 . C60 . 1.395(17) yes O1 . C300 . 1.50(4) yes O2 . C302 . 1.56(3) yes C1 . C2 . 1.40(2) yes C1 . C20 . 1.41(2) yes C1 . C61 . 1.50(2) yes C2 . C3 . 1.50(2) yes C3 . C4 . 1.35(2) yes C3 . H31 . 1.000 no C4 . C5 . 1.50(2) yes C4 . H41 . 1.000 no C5 . C6 . 1.41(2) yes C6 . C7 . 1.45(2) yes C6 . C127 . 1.49(2) yes C7 . C8 . 1.43(2) yes C8 . C9 . 1.42(2) yes C8 . H81 . 1.000 no C9 . C10 . 1.43(2) yes C9 . H91 . 1.000 no C10 . C11 . 1.43(2) yes C11 . C12 . 1.37(2) yes C11 . C133 . 1.60(2) yes C12 . C13 . 1.47(2) yes C13 . C14 . 1.32(2) yes C13 . H131 . 1.000 no C14 . C15 . 1.46(3) yes C14 . H141 . 1.000 no C15 . C16 . 1.36(3) yes C16 . C17 . 1.51(3) yes C16 . C139 . 1.53(3) yes C17 . C18 . 1.49(3) yes C18 . C19 . 1.38(3) yes C18 . H181 . 1.000 no C19 . C20 . 1.49(3) yes C19 . H191 . 1.000 no C21 . C22 . 1.414(19) yes C21 . C40 . 1.387(18) yes C21 . C77 . 1.54(2) yes C22 . C23 . 1.47(2) yes C23 . C24 . 1.355(19) yes C23 . H231 . 1.000 no C24 . C25 . 1.47(2) yes C24 . H241 . 1.000 no C25 . C26 . 1.396(19) yes C26 . C27 . 1.385(19) yes C26 . C121 . 1.55(2) yes C27 . C28 . 1.49(2) yes C28 . C29 . 1.379(18) yes C28 . H281 . 1.000 no C29 . C30 . 1.454(19) yes C29 . H291 . 1.000 no C30 . C31 . 1.394(18) yes C31 . C32 . 1.410(18) yes C31 . C115 . 1.526(19) yes C32 . C33 . 1.480(19) yes C33 . C34 . 1.358(18) yes C33 . H331 . 1.000 no C34 . C35 . 1.447(18) yes C34 . H341 . 1.000 no C35 . C36 . 1.445(19) yes C36 . C37 . 1.438(18) yes C36 . C109 . 1.511(19) yes C37 . C38 . 1.452(18) yes C38 . C39 . 1.378(18) yes C38 . H381 . 1.000 no C39 . C40 . 1.438(18) yes C39 . H391 . 1.000 no C41 . C42 . 1.434(18) yes C41 . C60 . 1.405(19) yes C41 . C69 . 1.511(19) yes C42 . C43 . 1.436(19) yes C43 . C44 . 1.382(18) yes C43 . H431 . 1.000 no C44 . C45 . 1.412(18) yes C44 . H441 . 1.000 no C45 . C46 . 1.439(18) yes C46 . C47 . 1.357(18) yes C46 . C103 . 1.525(16) yes C47 . C48 . 1.477(19) yes C48 . C49 . 1.339(18) yes C48 . H481 . 1.000 no C49 . C50 . 1.491(18) yes C49 . H491 . 1.000 no C50 . C51 . 1.414(19) yes C51 . C52 . 1.439(19) yes C51 . C97 . 1.521(18) yes C52 . C53 . 1.425(19) yes C53 . C54 . 1.389(18) yes C53 . H531 . 1.000 no C54 . C55 . 1.444(18) yes C54 . H541 . 1.000 no C55 . C56 . 1.407(18) yes C56 . C57 . 1.383(18) yes C56 . C91 . 1.525(17) yes C57 . C58 . 1.504(19) yes C58 . C59 . 1.351(18) yes C58 . H581 . 1.000 no C59 . C60 . 1.498(19) yes C59 . H591 . 1.000 no C61 . C62 . 1.36(2) yes C61 . C66 . 1.40(2) yes C62 . C63 . 1.42(2) yes C62 . H621 . 1.000 no C63 . C64 . 1.38(2) yes C63 . H631 . 1.000 no C64 . C65 . 1.36(2) yes C64 . H641 . 1.000 no C65 . C66 . 1.48(2) yes C65 . C67 . 1.44(2) yes C66 . H661 . 1.000 no C67 . C68 . 1.212(19) yes C68 . C89 . 1.45(2) yes C69 . C70 . 1.362(19) yes C69 . C74 . 1.394(18) yes C70 . C71 . 1.41(2) yes C70 . H701 . 1.000 no C71 . C72 . 1.40(2) yes C71 . H711 . 1.000 no C72 . C73 . 1.321(18) yes C72 . H721 . 1.000 no C73 . C74 . 1.425(18) yes C73 . C75 . 1.43(2) yes C74 . H741 . 1.000 no C75 . C76 . 1.226(19) yes C76 . C87 . 1.47(2) yes C77 . C78 . 1.351(19) yes C77 . C82 . 1.374(19) yes C78 . C79 . 1.40(2) yes C78 . H781 . 1.000 no C79 . C80 . 1.34(2) yes C79 . H791 . 1.000 no C80 . C81 . 1.344(19) yes C80 . H801 . 1.000 no C81 . C82 . 1.42(2) yes C81 . C83 . 1.44(2) yes C82 . H821 . 1.000 no C83 . C84 . 1.195(19) yes C84 . C85 . 1.39(2) yes C85 . C86 . 1.44(2) yes C85 . C90 . 1.403(19) yes C86 . C87 . 1.30(2) yes C86 . H861 . 1.000 no C87 . C88 . 1.44(2) yes C88 . C89 . 1.47(2) yes C88 . H881 . 1.000 no C89 . C90 . 1.337(19) yes C90 . H901 . 1.000 no C91 . C92 . 1.345(14) yes C91 . C96 . 1.391(15) yes C92 . C93 . 1.453(14) yes C92 . H921 . 1.000 no C93 . C94 . 1.389(14) yes C93 . C204 . 1.519(18) yes C94 . C95 . 1.381(14) yes C94 . H941 . 1.000 no C95 . C96 . 1.448(14) yes C95 . C200 . 1.492(18) yes C96 . H961 . 1.000 no C97 . C98 . 1.377(15) yes C97 . C102 . 1.376(16) yes C98 . C99 . 1.395(16) yes C98 . H981 . 1.000 no C99 . C100 . 1.459(17) yes C99 . C208 . 1.493(18) yes C100 . C101 . 1.401(16) yes C100 . H1001 . 1.000 no C101 . C102 . 1.389(15) yes C101 . C212 . 1.566(16) yes C102 . H1021 . 1.000 no C103 . C104 . 1.376(15) yes C103 . C108 . 1.397(14) yes C104 . C105 . 1.421(12) yes C104 . H1041 . 1.000 no C105 . C106 . 1.366(11) yes C105 . C220 . 1.578(13) yes C106 . C107 . 1.431(12) yes C106 . H1061 . 1.000 no C107 . C108 . 1.421(12) yes C107 . C216 . 1.505(17) yes C108 . H1081 . 1.000 no C109 . C110 . 1.416(18) yes C109 . C114 . 1.342(17) yes C110 . C111 . 1.402(18) yes C110 . H1101 . 1.000 no C111 . C112 . 1.340(18) yes C111 . C224 . 1.560(19) yes C112 . C113 . 1.423(18) yes C112 . H1121 . 1.000 no C113 . C114 . 1.419(17) yes C113 . C228 . 1.502(18) yes C114 . H1141 . 1.000 no C115 . C116 . 1.384(18) yes C115 . C120 . 1.382(18) yes C116 . C117 . 1.413(19) yes C116 . H1161 . 1.000 no C117 . C118 . 1.377(19) yes C117 . C244 . 1.527(19) yes C118 . C119 . 1.360(18) yes C118 . H1181 . 1.000 no C119 . C120 . 1.419(19) yes C119 . C240 . 1.53(2) yes C120 . H1201 . 1.000 no C121 . C122 . 1.416(19) yes C121 . C126 . 1.330(19) yes C122 . C123 . 1.418(19) yes C122 . H1221 . 1.000 no C123 . C124 . 1.36(2) yes C123 . C232 . 1.59(2) yes C124 . C125 . 1.40(2) yes C124 . H1241 . 1.000 no C125 . C126 . 1.43(2) yes C125 . C236 . 1.46(2) yes C126 . H1261 . 1.000 no C127 . C128 . 1.337(15) yes C127 . C132 . 1.366(14) yes C128 . C129 . 1.425(14) yes C128 . H1281 . 1.000 no C129 . C130 . 1.386(14) yes C129 . C252 . 1.502(19) yes C130 . C131 . 1.430(15) yes C130 . H1301 . 1.000 no C131 . C132 . 1.430(14) yes C131 . C248 . 1.485(19) yes C132 . H1321 . 1.000 no C133 . C134 . 1.311(15) yes C133 . C138 . 1.367(17) yes C134 . C135 . 1.509(16) yes C134 . H1341 . 1.000 no C135 . C136 . 1.316(18) yes C135 . C260 . 1.48(2) yes C136 . C137 . 1.358(16) yes C136 . H1361 . 1.000 no C137 . C138 . 1.595(16) yes C137 . C256 . 1.60(2) yes C138 . H1381 . 1.000 no C139 . C140 . 1.398(12) yes C139 . C144 . 1.372(12) yes C140 . C141 . 1.436(12) yes C140 . H1401 . 1.000 no C141 . C142 . 1.406(12) yes C141 . C268 . 1.61(3) yes C142 . C143 . 1.396(12) yes C142 . H1421 . 1.000 no C143 . C144 . 1.455(12) yes C143 . C264 . 1.43(3) yes C144 . H1441 . 1.000 no C200 . C201 . 1.48(2) yes C200 . C202 . 1.57(2) yes C200 . C203 . 1.53(2) yes C201 . H2011 . 1.000 no C201 . H2012 . 1.000 no C201 . H2013 . 1.000 no C202 . H2021 . 1.000 no C202 . H2022 . 1.000 no C202 . H2023 . 1.000 no C203 . H2031 . 1.000 no C203 . H2032 . 1.000 no C203 . H2033 . 1.000 no C204 . C205 . 1.54(2) yes C204 . C206 . 1.53(2) yes C204 . C207 . 1.59(2) yes C205 . H2051 . 1.000 no C205 . H2052 . 1.000 no C205 . H2053 . 1.000 no C206 . H2061 . 1.000 no C206 . H2062 . 1.000 no C206 . H2063 . 1.000 no C207 . H2071 . 1.000 no C207 . H2072 . 1.000 no C207 . H2073 . 1.000 no C208 . C209 . 1.57(2) yes C208 . C210 . 1.53(2) yes C208 . C211 . 1.55(2) yes C209 . H2091 . 1.000 no C209 . H2092 . 1.000 no C209 . H2093 . 1.000 no C210 . H2101 . 1.000 no C210 . H2102 . 1.000 no C210 . H2103 . 1.000 no C211 . H2111 . 1.000 no C211 . H2112 . 1.000 no C211 . H2113 . 1.000 no C212 . C213 . 1.561(17) yes C212 . C214 . 1.517(17) yes C212 . C215 . 1.545(17) yes C212 . C413 . 1.510(17) yes C212 . C414 . 1.528(17) yes C212 . C415 . 1.558(17) yes C213 . C413 . 1.24(3) yes C213 . C414 . 1.72(3) yes C213 . H2131 . 1.000 no C213 . H2132 . 1.000 no C213 . H2133 . 1.000 no C213 . H4133 . 1.054 no C214 . C414 . 1.11(3) yes C214 . C415 . 1.71(3) yes C214 . H2141 . 1.000 no C214 . H2142 . 1.000 no C214 . H2143 . 1.000 no C214 . H4143 . 0.993 no C215 . C413 . 1.58(3) yes C215 . C415 . 1.27(3) yes C215 . H2151 . 1.000 no C215 . H2152 . 1.000 no C215 . H2153 . 1.000 no C215 . H4152 . 1.169 no C413 . H2132 . 1.140 no C413 . H4131 . 1.000 no C413 . H4132 . 1.000 no C413 . H4133 . 1.000 no C414 . H2142 . 0.985 no C414 . H4141 . 1.000 no C414 . H4142 . 1.000 no C414 . H4143 . 1.000 no C415 . H2153 . 1.086 no C415 . H4151 . 1.000 no C415 . H4152 . 1.000 no C415 . H4153 . 1.000 no C216 . C217 . 1.55(2) yes C216 . C218 . 1.53(2) yes C216 . C219 . 1.54(2) yes C217 . H2171 . 1.000 no C217 . H2172 . 1.000 no C217 . H2173 . 1.000 no C218 . H2181 . 1.000 no C218 . H2182 . 1.000 no C218 . H2183 . 1.000 no C219 . H2191 . 1.000 no C219 . H2192 . 1.000 no C219 . H2193 . 1.000 no C220 . C221 . 1.542(17) yes C220 . C222 . 1.554(17) yes C220 . C223 . 1.523(18) yes C220 . C421 . 1.541(18) yes C220 . C422 . 1.544(18) yes C220 . C423 . 1.516(18) yes C221 . H2211 . 1.000 no C221 . H2212 . 1.000 no C221 . H2213 . 1.000 no C221 . H4211 . 1.167 no C221 . H4212 . 0.716 no C222 . H2221 . 1.000 no C222 . H2222 . 1.000 no C222 . H2223 . 1.000 no C222 . H4221 . 1.152 no C222 . H4223 . 0.735 no C223 . H2231 . 1.000 no C223 . H2232 . 1.000 no C223 . H2233 . 1.000 no C223 . H4231 . 1.175 no C223 . H4232 . 0.708 no C421 . H2211 . 1.157 no C421 . H2212 . 0.728 no C421 . H4211 . 1.000 no C421 . H4212 . 1.000 no C421 . H4213 . 1.000 no C422 . H2221 . 1.199 no C422 . H2222 . 0.711 no C422 . H4221 . 1.000 no C422 . H4222 . 1.000 no C422 . H4223 . 1.000 no C423 . H2231 . 1.159 no C423 . H2233 . 0.735 no C423 . H4231 . 1.000 no C423 . H4232 . 1.000 no C423 . H4233 . 1.000 no C224 . C225 . 1.54(2) yes C224 . C226 . 1.56(2) yes C224 . C227 . 1.55(2) yes C225 . H2251 . 1.000 no C225 . H2252 . 1.000 no C225 . H2253 . 1.000 no C226 . H2261 . 1.000 no C226 . H2262 . 1.000 no C226 . H2263 . 1.000 no C227 . H2271 . 1.000 no C227 . H2272 . 1.000 no C227 . H2273 . 1.000 no C228 . C229 . 1.544(13) yes C228 . C230 . 1.553(13) yes C228 . C231 . 1.549(13) yes C229 . H2291 . 1.000 no C229 . H2292 . 1.000 no C229 . H2293 . 1.000 no C230 . H2301 . 1.000 no C230 . H2302 . 1.000 no C230 . H2303 . 1.000 no C231 . H2311 . 1.000 no C231 . H2312 . 1.000 no C231 . H2313 . 1.000 no C232 . C233 . 1.47(2) yes C232 . C234 . 1.57(2) yes C232 . C235 . 1.53(2) yes C233 . H2331 . 1.000 no C233 . H2332 . 1.000 no C233 . H2333 . 1.000 no C234 . H2341 . 1.000 no C234 . H2342 . 1.000 no C234 . H2343 . 1.000 no C235 . H2351 . 1.000 no C235 . H2352 . 1.000 no C235 . H2353 . 1.000 no C236 . C237 . 1.58(2) yes C236 . C238 . 1.53(2) yes C236 . C239 . 1.56(2) yes C237 . H2371 . 1.000 no C237 . H2372 . 1.000 no C237 . H2373 . 1.000 no C238 . H2381 . 1.000 no C238 . H2382 . 1.000 no C238 . H2383 . 1.000 no C239 . H2391 . 1.000 no C239 . H2392 . 1.000 no C239 . H2393 . 1.000 no C240 . C241 . 1.53(2) yes C240 . C242 . 1.54(2) yes C240 . C243 . 1.56(2) yes C241 . H2411 . 1.000 no C241 . H2412 . 1.000 no C241 . H2413 . 1.000 no C242 . H2421 . 1.000 no C242 . H2422 . 1.000 no C242 . H2423 . 1.000 no C243 . H2431 . 1.000 no C243 . H2432 . 1.000 no C243 . H2433 . 1.000 no C244 . C245 . 1.59(2) yes C244 . C246 . 1.50(2) yes C244 . C247 . 1.56(2) yes C245 . H2451 . 1.000 no C245 . H2452 . 1.000 no C245 . H2453 . 1.000 no C246 . H2461 . 1.000 no C246 . H2462 . 1.000 no C246 . H2463 . 1.000 no C247 . H2471 . 1.000 no C247 . H2472 . 1.000 no C247 . H2473 . 1.000 no C248 . C249 . 1.51(2) yes C248 . C250 . 1.60(2) yes C248 . C251 . 1.58(2) yes C249 . H2491 . 1.000 no C249 . H2492 . 1.000 no C249 . H2493 . 1.000 no C250 . H2501 . 1.000 no C250 . H2502 . 1.000 no C250 . H2503 . 1.000 no C251 . H2511 . 1.000 no C251 . H2512 . 1.000 no C251 . H2513 . 1.000 no C252 . C253 . 1.51(2) yes C252 . C254 . 1.58(2) yes C252 . C255 . 1.58(2) yes C253 . H2531 . 1.000 no C253 . H2532 . 1.000 no C253 . H2533 . 1.000 no C254 . H2541 . 1.000 no C254 . H2542 . 1.000 no C254 . H2543 . 1.000 no C255 . H2551 . 1.000 no C255 . H2552 . 1.000 no C255 . H2553 . 1.000 no C256 . C257 . 1.517(18) yes C256 . C258 . 1.534(18) yes C256 . C259 . 1.544(18) yes C257 . H2571 . 1.000 no C257 . H2572 . 1.000 no C257 . H2573 . 1.000 no C258 . H2581 . 1.000 no C258 . H2582 . 1.000 no C258 . H2583 . 1.000 no C259 . H2591 . 1.000 no C259 . H2592 . 1.000 no C259 . H2593 . 1.000 no C260 . C261 . 1.521(18) yes C260 . C262 . 1.538(18) yes C260 . C263 . 1.528(18) yes C261 . H2611 . 1.000 no C261 . H2612 . 1.000 no C261 . H2613 . 1.000 no C262 . H2621 . 1.000 no C262 . H2622 . 1.000 no C262 . H2623 . 1.000 no C263 . H2631 . 1.000 no C263 . H2632 . 1.000 no C263 . H2633 . 1.000 no C264 . C265 . 1.526(19) yes C264 . C266 . 1.545(19) yes C264 . C267 . 1.547(19) yes C265 . H2651 . 1.000 no C265 . H2652 . 1.000 no C265 . H2653 . 1.000 no C266 . H2661 . 1.000 no C266 . H2662 . 1.000 no C266 . H2663 . 1.000 no C267 . H2671 . 1.000 no C267 . H2672 . 1.000 no C267 . H2673 . 1.000 no C268 . C269 . 1.540(19) yes C268 . C270 . 1.548(19) yes C268 . C271 . 1.522(19) yes C269 . H2691 . 1.000 no C269 . H2692 . 0.999 no C269 . H2693 . 1.000 no C270 . H2701 . 1.000 no C270 . H2702 . 0.999 no C270 . H2703 . 1.000 no C271 . H2711 . 1.000 no C271 . H2712 . 1.000 no C271 . H2713 . 1.001 no C300 . H3001 . 1.000 no C300 . H3002 . 1.000 no C300 . H3003 . 1.000 no C302 . H3021 . 1.000 no C302 . H3022 . 1.000 no C302 . H3023 . 1.000 no H2152 . H4132 . 0.753 no H2211 . H4211 . 0.588 no H2221 . H4221 . 0.615 no H2222 . H4223 . 0.771 no H2231 . H4231 . 0.601 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 . 89.9(5) yes N1 . Zn1 . N3 . 176.5(7) yes N2 . Zn1 . N3 . 89.2(6) yes N1 . Zn1 . N4 . 90.1(6) yes N2 . Zn1 . N4 . 174.1(7) yes N3 . Zn1 . N4 . 90.5(6) yes N5 . Zn2 . N6 . 88.5(5) yes N5 . Zn2 . N7 . 167.8(5) yes N6 . Zn2 . N7 . 88.9(5) yes N5 . Zn2 . N8 . 90.0(5) yes N6 . Zn2 . N8 . 162.0(5) yes N7 . Zn2 . N8 . 88.9(5) yes N5 . Zn2 . O1 . 98.8(5) yes N6 . Zn2 . O1 . 99.5(5) yes N7 . Zn2 . O1 . 93.3(4) yes N8 . Zn2 . O1 . 98.4(5) yes N9 . Zn3 . N10 . 90.6(5) yes N9 . Zn3 . N11 . 166.5(4) yes N10 . Zn3 . N11 . 87.8(5) yes N9 . Zn3 . N12 . 88.1(5) yes N10 . Zn3 . N12 . 166.6(4) yes N11 . Zn3 . N12 . 90.3(5) yes N9 . Zn3 . O2 . 98.6(4) yes N10 . Zn3 . O2 . 99.8(4) yes N11 . Zn3 . O2 . 94.9(4) yes N12 . Zn3 . O2 . 93.6(4) yes Zn1 . N1 . C2 . 126.3(11) yes Zn1 . N1 . C5 . 128.1(11) yes C2 . N1 . C5 . 105.2(14) yes Zn1 . N2 . C7 . 127.5(11) yes Zn1 . N2 . C10 . 125.1(12) yes C7 . N2 . C10 . 107.1(15) yes Zn1 . N3 . C12 . 128.1(12) yes Zn1 . N3 . C15 . 128.2(15) yes C12 . N3 . C15 . 103.7(17) yes Zn1 . N4 . C17 . 126.5(16) yes Zn1 . N4 . C20 . 126.9(13) yes C17 . N4 . C20 . 106.5(19) yes Zn2 . N5 . C22 . 127.3(10) yes Zn2 . N5 . C25 . 128.0(10) yes C22 . N5 . C25 . 104.5(12) yes Zn2 . N6 . C27 . 124.8(10) yes Zn2 . N6 . C30 . 125.0(10) yes C27 . N6 . C30 . 110.1(12) yes Zn2 . N7 . C32 . 127.1(10) yes Zn2 . N7 . C35 . 128.6(9) yes C32 . N7 . C35 . 104.1(12) yes Zn2 . N8 . C37 . 126.0(10) yes Zn2 . N8 . C40 . 123.1(10) yes C37 . N8 . C40 . 110.3(12) yes Zn3 . N9 . C42 . 127.0(9) yes Zn3 . N9 . C45 . 124.5(9) yes C42 . N9 . C45 . 108.6(12) yes Zn3 . N10 . C47 . 126.2(10) yes Zn3 . N10 . C50 . 127.8(9) yes C47 . N10 . C50 . 105.8(12) yes Zn3 . N11 . C52 . 126.7(10) yes Zn3 . N11 . C55 . 123.1(9) yes C52 . N11 . C55 . 109.5(12) yes Zn3 . N12 . C57 . 127.0(10) yes Zn3 . N12 . C60 . 127.6(10) yes C57 . N12 . C60 . 105.0(12) yes Zn2 . O1 . C300 . 112.2(17) yes Zn3 . O2 . C302 . 116.2(14) yes C2 . C1 . C20 . 121.8(18) yes C2 . C1 . C61 . 122.0(17) yes C20 . C1 . C61 . 116.1(17) yes C1 . C2 . N1 . 127.5(17) yes C1 . C2 . C3 . 120.6(18) yes N1 . C2 . C3 . 111.9(15) yes C2 . C3 . C4 . 105.2(16) yes C2 . C3 . H31 . 127.383 no C4 . C3 . H31 . 127.383 no C3 . C4 . C5 . 107.3(16) yes C3 . C4 . H41 . 126.361 no C5 . C4 . H41 . 126.362 no C4 . C5 . N1 . 110.4(15) yes C4 . C5 . C6 . 125.4(17) yes N1 . C5 . C6 . 123.9(15) yes C5 . C6 . C7 . 125.3(17) yes C5 . C6 . C127 . 118.3(14) yes C7 . C6 . C127 . 116.3(16) yes C6 . C7 . N2 . 124.2(17) yes C6 . C7 . C8 . 125.3(19) yes N2 . C7 . C8 . 110.4(16) yes C7 . C8 . C9 . 105.4(17) yes C7 . C8 . H81 . 127.292 no C9 . C8 . H81 . 127.292 no C8 . C9 . C10 . 106.8(18) yes C8 . C9 . H91 . 126.580 no C10 . C9 . H91 . 126.582 no C9 . C10 . N2 . 110.1(17) yes C9 . C10 . C11 . 121.9(19) yes N2 . C10 . C11 . 127.5(18) yes C10 . C11 . C12 . 123.0(19) yes C10 . C11 . C133 . 122.7(17) yes C12 . C11 . C133 . 114.1(17) yes C11 . C12 . N3 . 126.3(19) yes C11 . C12 . C13 . 123(2) yes N3 . C12 . C13 . 110.7(17) yes C12 . C13 . C14 . 107.5(19) yes C12 . C13 . H131 . 126.225 no C14 . C13 . H131 . 126.227 no C13 . C14 . C15 . 104.3(20) yes C13 . C14 . H141 . 127.873 no C15 . C14 . H141 . 127.874 no C14 . C15 . N3 . 114(2) yes C14 . C15 . C16 . 122(2) yes N3 . C15 . C16 . 125(2) yes C15 . C16 . C17 . 125(3) yes C15 . C16 . C139 . 120.4(19) yes C17 . C16 . C139 . 114.3(18) yes C16 . C17 . N4 . 124(3) yes C16 . C17 . C18 . 124(3) yes N4 . C17 . C18 . 111(2) yes C17 . C18 . C19 . 107(3) yes C17 . C18 . H181 . 126.720 no C19 . C18 . H181 . 126.723 no C18 . C19 . C20 . 105(2) yes C18 . C19 . H191 . 127.364 no C20 . C19 . H191 . 127.364 no C19 . C20 . C1 . 123(2) yes C19 . C20 . N4 . 110.6(19) yes C1 . C20 . N4 . 126.8(19) yes C22 . C21 . C40 . 126.2(15) yes C22 . C21 . C77 . 115.1(13) yes C40 . C21 . C77 . 118.7(14) yes C21 . C22 . N5 . 122.9(14) yes C21 . C22 . C23 . 125.6(15) yes N5 . C22 . C23 . 111.4(14) yes C22 . C23 . C24 . 107.0(15) yes C22 . C23 . H231 . 126.521 no C24 . C23 . H231 . 126.520 no C23 . C24 . C25 . 106.6(15) yes C23 . C24 . H241 . 126.724 no C25 . C24 . H241 . 126.722 no C24 . C25 . N5 . 110.4(14) yes C24 . C25 . C26 . 125.1(17) yes N5 . C25 . C26 . 124.3(15) yes C25 . C26 . C27 . 125.8(15) yes C25 . C26 . C121 . 112.9(14) yes C27 . C26 . C121 . 121.3(14) yes N6 . C27 . C26 . 127.9(14) yes N6 . C27 . C28 . 106.6(13) yes C26 . C27 . C28 . 125.5(15) yes C27 . C28 . C29 . 106.1(14) yes C27 . C28 . H281 . 126.948 no C29 . C28 . H281 . 126.950 no C28 . C29 . C30 . 110.5(13) yes C28 . C29 . H291 . 124.734 no C30 . C29 . H291 . 124.735 no C29 . C30 . N6 . 106.5(13) yes C29 . C30 . C31 . 126.0(15) yes N6 . C30 . C31 . 127.4(14) yes C30 . C31 . C32 . 125.7(14) yes C30 . C31 . C115 . 120.5(14) yes C32 . C31 . C115 . 113.8(13) yes C31 . C32 . N7 . 124.7(14) yes C31 . C32 . C33 . 125.7(14) yes N7 . C32 . C33 . 109.5(13) yes C32 . C33 . C34 . 108.1(14) yes C32 . C33 . H331 . 125.955 no C34 . C33 . H331 . 125.955 no C33 . C34 . C35 . 104.6(13) yes C33 . C34 . H341 . 127.679 no C35 . C34 . H341 . 127.679 no C34 . C35 . N7 . 113.6(13) yes C34 . C35 . C36 . 122.7(15) yes N7 . C35 . C36 . 123.7(14) yes C35 . C36 . C37 . 123.8(14) yes C35 . C36 . C109 . 115.3(13) yes C37 . C36 . C109 . 120.8(13) yes C36 . C37 . N8 . 127.4(13) yes C36 . C37 . C38 . 124.5(14) yes N8 . C37 . C38 . 108.1(13) yes C37 . C38 . C39 . 105.0(13) yes C37 . C38 . H381 . 127.524 no C39 . C38 . H381 . 127.525 no C38 . C39 . C40 . 111.2(14) yes C38 . C39 . H391 . 124.385 no C40 . C39 . H391 . 124.386 no C39 . C40 . C21 . 125.7(15) yes C39 . C40 . N8 . 105.2(13) yes C21 . C40 . N8 . 129.0(14) yes C42 . C41 . C60 . 123.0(14) yes C42 . C41 . C69 . 119.2(13) yes C60 . C41 . C69 . 117.7(13) yes C41 . C42 . N9 . 128.1(14) yes C41 . C42 . C43 . 122.2(15) yes N9 . C42 . C43 . 109.7(13) yes C42 . C43 . C44 . 104.9(13) yes C42 . C43 . H431 . 127.538 no C44 . C43 . H431 . 127.537 no C43 . C44 . C45 . 110.4(13) yes C43 . C44 . H441 . 124.782 no C45 . C44 . H441 . 124.781 no C44 . C45 . N9 . 106.3(12) yes C44 . C45 . C46 . 127.3(14) yes N9 . C45 . C46 . 126.3(13) yes C45 . C46 . C47 . 127.3(14) yes C45 . C46 . C103 . 115.3(12) yes C47 . C46 . C103 . 117.4(13) yes N10 . C47 . C46 . 124.6(14) yes N10 . C47 . C48 . 109.0(14) yes C46 . C47 . C48 . 126.3(15) yes C47 . C48 . C49 . 109.5(14) yes C47 . C48 . H481 . 125.258 no C49 . C48 . H481 . 125.257 no C48 . C49 . C50 . 105.4(13) yes C48 . C49 . H491 . 127.279 no C50 . C49 . H491 . 127.280 no C49 . C50 . N10 . 110.2(13) yes C49 . C50 . C51 . 124.4(15) yes N10 . C50 . C51 . 125.4(13) yes C50 . C51 . C52 . 123.7(14) yes C50 . C51 . C97 . 117.2(13) yes C52 . C51 . C97 . 119.1(13) yes C51 . C52 . N11 . 126.6(14) yes C51 . C52 . C53 . 125.1(15) yes N11 . C52 . C53 . 108.3(14) yes C52 . C53 . C54 . 107.0(14) yes C52 . C53 . H531 . 126.504 no C54 . C53 . H531 . 126.505 no C53 . C54 . C55 . 110.1(13) yes C53 . C54 . H541 . 124.939 no C55 . C54 . H541 . 124.938 no C54 . C55 . N11 . 105.0(12) yes C54 . C55 . C56 . 126.8(14) yes N11 . C55 . C56 . 128.2(14) yes C55 . C56 . C57 . 126.5(14) yes C55 . C56 . C91 . 117.2(13) yes C57 . C56 . C91 . 116.3(12) yes N12 . C57 . C56 . 124.0(13) yes N12 . C57 . C58 . 108.4(13) yes C56 . C57 . C58 . 127.6(14) yes C57 . C58 . C59 . 109.6(13) yes C57 . C58 . H581 . 125.184 no C59 . C58 . H581 . 125.185 no C58 . C59 . C60 . 104.4(13) yes C58 . C59 . H591 . 127.792 no C60 . C59 . H591 . 127.793 no C59 . C60 . C41 . 122.7(14) yes C59 . C60 . N12 . 112.5(13) yes C41 . C60 . N12 . 124.6(13) yes C1 . C61 . C62 . 115.5(15) yes C1 . C61 . C66 . 122.8(16) yes C62 . C61 . C66 . 121.8(16) yes C61 . C62 . C63 . 119.0(16) yes C61 . C62 . H621 . 120.523 no C63 . C62 . H621 . 120.522 no C62 . C63 . C64 . 118.8(17) yes C62 . C63 . H631 . 120.592 no C64 . C63 . H631 . 120.592 no C63 . C64 . C65 . 126.0(17) yes C63 . C64 . H641 . 116.981 no C65 . C64 . H641 . 116.984 no C64 . C65 . C66 . 114.2(16) yes C64 . C65 . C67 . 126.2(16) yes C66 . C65 . C67 . 119.4(16) yes C65 . C66 . C61 . 120.2(16) yes C65 . C66 . H661 . 119.924 no C61 . C66 . H661 . 119.925 no C65 . C67 . C68 . 177.1(19) yes C67 . C68 . C89 . 176.2(18) yes C41 . C69 . C70 . 120.6(14) yes C41 . C69 . C74 . 122.3(13) yes C70 . C69 . C74 . 116.9(14) yes C69 . C70 . C71 . 121.2(15) yes C69 . C70 . H701 . 119.415 no C71 . C70 . H701 . 119.414 no C70 . C71 . C72 . 120.9(16) yes C70 . C71 . H711 . 119.571 no C72 . C71 . H711 . 119.571 no C71 . C72 . C73 . 118.4(16) yes C71 . C72 . H721 . 120.806 no C73 . C72 . H721 . 120.806 no C72 . C73 . C74 . 121.1(15) yes C72 . C73 . C75 . 120.9(15) yes C74 . C73 . C75 . 118.0(15) yes C73 . C74 . C69 . 121.6(14) yes C73 . C74 . H741 . 119.189 no C69 . C74 . H741 . 119.187 no C73 . C75 . C76 . 176.3(17) yes C75 . C76 . C87 . 175.6(17) yes C21 . C77 . C78 . 124.4(15) yes C21 . C77 . C82 . 118.7(14) yes C78 . C77 . C82 . 116.5(15) yes C77 . C78 . C79 . 122.6(16) yes C77 . C78 . H781 . 118.707 no C79 . C78 . H781 . 118.706 no C78 . C79 . C80 . 118.4(17) yes C78 . C79 . H791 . 120.789 no C80 . C79 . H791 . 120.786 no C79 . C80 . C81 . 123.0(17) yes C79 . C80 . H801 . 118.494 no C81 . C80 . H801 . 118.493 no C80 . C81 . C82 . 117.0(16) yes C80 . C81 . C83 . 123.7(16) yes C82 . C81 . C83 . 119.4(15) yes C81 . C82 . C77 . 122.4(16) yes C81 . C82 . H821 . 118.816 no C77 . C82 . H821 . 118.817 no C81 . C83 . C84 . 169.7(19) yes C83 . C84 . C85 . 172.3(19) yes C84 . C85 . C86 . 119.7(15) yes C84 . C85 . C90 . 119.9(15) yes C86 . C85 . C90 . 120.3(15) yes C85 . C86 . C87 . 116.4(16) yes C85 . C86 . H861 . 121.781 no C87 . C86 . H861 . 121.780 no C76 . C87 . C86 . 118.4(16) yes C76 . C87 . C88 . 116.5(15) yes C86 . C87 . C88 . 124.9(16) yes C87 . C88 . C89 . 118.2(15) yes C87 . C88 . H881 . 120.893 no C89 . C88 . H881 . 120.891 no C88 . C89 . C68 . 119.9(15) yes C88 . C89 . C90 . 115.9(15) yes C68 . C89 . C90 . 124.2(15) yes C85 . C90 . C89 . 124.0(15) yes C85 . C90 . H901 . 118.004 no C89 . C90 . H901 . 118.005 no C56 . C91 . C92 . 121.9(10) yes C56 . C91 . C96 . 117.2(10) yes C92 . C91 . C96 . 120.9(10) yes C91 . C92 . C93 . 118.3(10) yes C91 . C92 . H921 . 120.841 no C93 . C92 . H921 . 120.841 no C92 . C93 . C94 . 121.3(10) yes C92 . C93 . C204 . 120.5(11) yes C94 . C93 . C204 . 118.0(10) yes C93 . C94 . C95 . 120.4(9) yes C93 . C94 . H941 . 119.797 no C95 . C94 . H941 . 119.795 no C94 . C95 . C96 . 117.2(10) yes C94 . C95 . C200 . 117.5(11) yes C96 . C95 . C200 . 124.4(11) yes C95 . C96 . C91 . 121.7(10) yes C95 . C96 . H961 . 119.150 no C91 . C96 . H961 . 119.150 no C51 . C97 . C98 . 117.0(12) yes C51 . C97 . C102 . 122.2(11) yes C98 . C97 . C102 . 120.8(12) yes C97 . C98 . C99 . 120.1(12) yes C97 . C98 . H981 . 119.965 no C99 . C98 . H981 . 119.966 no C98 . C99 . C100 . 119.6(12) yes C98 . C99 . C208 . 121.8(12) yes C100 . C99 . C208 . 118.5(12) yes C99 . C100 . C101 . 118.0(12) yes C99 . C100 . H1001 . 120.997 no C101 . C100 . H1001 . 120.997 no C100 . C101 . C102 . 119.9(12) yes C100 . C101 . C212 . 118.0(10) yes C102 . C101 . C212 . 122.0(10) yes C101 . C102 . C97 . 121.5(11) yes C101 . C102 . H1021 . 119.251 no C97 . C102 . H1021 . 119.250 no C46 . C103 . C104 . 119.9(9) yes C46 . C103 . C108 . 120.1(9) yes C104 . C103 . C108 . 119.9(9) yes C103 . C104 . C105 . 120.4(11) yes C103 . C104 . H1041 . 119.801 no C105 . C104 . H1041 . 119.817 no C104 . C105 . C106 . 120.7(9) yes C104 . C105 . C220 . 117.2(8) yes C106 . C105 . C220 . 122.1(8) yes C105 . C106 . C107 . 119.9(8) yes C105 . C106 . H1061 . 120.031 no C107 . C106 . H1061 . 120.057 no C106 . C107 . C108 . 118.5(9) yes C106 . C107 . C216 . 120.8(10) yes C108 . C107 . C216 . 120.2(10) yes C107 . C108 . C103 . 120.5(10) yes C107 . C108 . H1081 . 119.758 no C103 . C108 . H1081 . 119.759 no C36 . C109 . C110 . 120.1(13) yes C36 . C109 . C114 . 122.4(13) yes C110 . C109 . C114 . 117.5(14) yes C109 . C110 . C111 . 122.8(14) yes C109 . C110 . H1101 . 118.624 no C111 . C110 . H1101 . 118.623 no C110 . C111 . C112 . 118.3(14) yes C110 . C111 . C224 . 121.3(13) yes C112 . C111 . C224 . 120.4(13) yes C111 . C112 . C113 . 121.3(14) yes C111 . C112 . H1121 . 119.352 no C113 . C112 . H1121 . 119.354 no C112 . C113 . C114 . 118.3(13) yes C112 . C113 . C228 . 118.8(11) yes C114 . C113 . C228 . 122.8(11) yes C113 . C114 . C109 . 121.8(13) yes C113 . C114 . H1141 . 119.088 no C109 . C114 . H1141 . 119.089 no C31 . C115 . C116 . 121.9(14) yes C31 . C115 . C120 . 119.8(13) yes C116 . C115 . C120 . 118.1(14) yes C115 . C116 . C117 . 122.9(15) yes C115 . C116 . H1161 . 118.543 no C117 . C116 . H1161 . 118.542 no C116 . C117 . C118 . 116.8(14) yes C116 . C117 . C244 . 119.4(14) yes C118 . C117 . C244 . 123.6(14) yes C117 . C118 . C119 . 122.1(15) yes C117 . C118 . H1181 . 118.967 no C119 . C118 . H1181 . 118.967 no C118 . C119 . C120 . 120.1(15) yes C118 . C119 . C240 . 117.4(14) yes C120 . C119 . C240 . 122.4(14) yes C119 . C120 . C115 . 119.8(14) yes C119 . C120 . H1201 . 120.106 no C115 . C120 . H1201 . 120.107 no C26 . C121 . C122 . 117.7(14) yes C26 . C121 . C126 . 124.3(15) yes C122 . C121 . C126 . 117.9(15) yes C121 . C122 . C123 . 120.2(15) yes C121 . C122 . H1221 . 119.885 no C123 . C122 . H1221 . 119.886 no C122 . C123 . C124 . 120.6(16) yes C122 . C123 . C232 . 121.5(15) yes C124 . C123 . C232 . 117.8(15) yes C123 . C124 . C125 . 119.7(15) yes C123 . C124 . H1241 . 120.172 no C125 . C124 . H1241 . 120.172 no C124 . C125 . C126 . 118.2(15) yes C124 . C125 . C236 . 120.6(15) yes C126 . C125 . C236 . 121.2(15) yes C125 . C126 . C121 . 123.4(16) yes C125 . C126 . H1261 . 118.322 no C121 . C126 . H1261 . 118.323 no C6 . C127 . C128 . 124.7(11) yes C6 . C127 . C132 . 115.7(11) yes C128 . C127 . C132 . 119.6(10) yes C127 . C128 . C129 . 122.4(10) yes C127 . C128 . H1281 . 118.810 no C129 . C128 . H1281 . 118.811 no C128 . C129 . C130 . 120.4(10) yes C128 . C129 . C252 . 119.6(11) yes C130 . C129 . C252 . 119.8(11) yes C129 . C130 . C131 . 116.7(9) yes C129 . C130 . H1301 . 121.642 no C131 . C130 . H1301 . 121.641 no C130 . C131 . C132 . 120.3(10) yes C130 . C131 . C248 . 115.8(11) yes C132 . C131 . C248 . 123.9(12) yes C131 . C132 . C127 . 120.4(10) yes C131 . C132 . H1321 . 119.796 no C127 . C132 . H1321 . 119.796 no C11 . C133 . C134 . 112.1(12) yes C11 . C133 . C138 . 115.1(12) yes C134 . C133 . C138 . 132.1(12) yes C133 . C134 . C135 . 113.5(11) yes C133 . C134 . H1341 . 123.232 no C135 . C134 . H1341 . 123.234 no C134 . C135 . C136 . 118.9(12) yes C134 . C135 . C260 . 115.8(11) yes C136 . C135 . C260 . 125.0(12) yes C135 . C136 . C137 . 129.1(13) yes C135 . C136 . H1361 . 115.434 no C137 . C136 . H1361 . 115.435 no C136 . C137 . C138 . 113.3(10) yes C136 . C137 . C256 . 132.3(11) yes C138 . C137 . C256 . 114.3(10) yes C137 . C138 . C133 . 113.1(10) yes C137 . C138 . H1381 . 123.445 no C133 . C138 . H1381 . 123.445 no C16 . C139 . C140 . 111.1(13) yes C16 . C139 . C144 . 126.1(13) yes C140 . C139 . C144 . 122.8(8) yes C139 . C140 . C141 . 118.7(8) yes C139 . C140 . H1401 . 120.649 no C141 . C140 . H1401 . 120.649 no C140 . C141 . C142 . 119.9(8) yes C140 . C141 . C268 . 126.7(11) yes C142 . C141 . C268 . 113.4(11) yes C141 . C142 . C143 . 120.2(8) yes C141 . C142 . H1421 . 119.917 no C143 . C142 . H1421 . 119.916 no C142 . C143 . C144 . 120.1(8) yes C142 . C143 . C264 . 124.2(13) yes C144 . C143 . C264 . 115.7(13) yes C143 . C144 . C139 . 118.4(8) yes C143 . C144 . H1441 . 120.808 no C139 . C144 . H1441 . 120.807 no C95 . C200 . C201 . 110.2(13) yes C95 . C200 . C202 . 112.4(13) yes C201 . C200 . C202 . 109.2(13) yes C95 . C200 . C203 . 109.1(13) yes C201 . C200 . C203 . 107.2(14) yes C202 . C200 . C203 . 108.6(14) yes C200 . C201 . H2011 . 109.467 no C200 . C201 . H2012 . 109.466 no H2011 . C201 . H2012 . 109.476 no C200 . C201 . H2013 . 109.466 no H2011 . C201 . H2013 . 109.476 no H2012 . C201 . H2013 . 109.475 no C200 . C202 . H2021 . 109.466 no C200 . C202 . H2022 . 109.467 no H2021 . C202 . H2022 . 109.475 no C200 . C202 . H2023 . 109.467 no H2021 . C202 . H2023 . 109.476 no H2022 . C202 . H2023 . 109.476 no C200 . C203 . H2031 . 109.466 no C200 . C203 . H2032 . 109.467 no H2031 . C203 . H2032 . 109.476 no C200 . C203 . H2033 . 109.466 no H2031 . C203 . H2033 . 109.475 no H2032 . C203 . H2033 . 109.477 no C93 . C204 . C205 . 110.5(12) yes C93 . C204 . C206 . 109.0(12) yes C205 . C204 . C206 . 108.5(13) yes C93 . C204 . C207 . 110.5(12) yes C205 . C204 . C207 . 108.7(13) yes C206 . C204 . C207 . 109.7(13) yes C204 . C205 . H2051 . 109.467 no C204 . C205 . H2052 . 109.466 no H2051 . C205 . H2052 . 109.477 no C204 . C205 . H2053 . 109.466 no H2051 . C205 . H2053 . 109.476 no H2052 . C205 . H2053 . 109.475 no C204 . C206 . H2061 . 109.466 no C204 . C206 . H2062 . 109.467 no H2061 . C206 . H2062 . 109.475 no C204 . C206 . H2063 . 109.467 no H2061 . C206 . H2063 . 109.475 no H2062 . C206 . H2063 . 109.478 no C204 . C207 . H2071 . 109.466 no C204 . C207 . H2072 . 109.466 no H2071 . C207 . H2072 . 109.478 no C204 . C207 . H2073 . 109.466 no H2071 . C207 . H2073 . 109.475 no H2072 . C207 . H2073 . 109.477 no C99 . C208 . C209 . 110.3(12) yes C99 . C208 . C210 . 109.1(12) yes C209 . C208 . C210 . 108.4(13) yes C99 . C208 . C211 . 116.6(12) yes C209 . C208 . C211 . 102.5(12) yes C210 . C208 . C211 . 109.6(12) yes C208 . C209 . H2091 . 109.466 no C208 . C209 . H2092 . 109.465 no H2091 . C209 . H2092 . 109.475 no C208 . C209 . H2093 . 109.467 no H2091 . C209 . H2093 . 109.477 no H2092 . C209 . H2093 . 109.477 no C208 . C210 . H2101 . 109.466 no C208 . C210 . H2102 . 109.467 no H2101 . C210 . H2102 . 109.476 no C208 . C210 . H2103 . 109.467 no H2101 . C210 . H2103 . 109.475 no H2102 . C210 . H2103 . 109.476 no C208 . C211 . H2111 . 109.467 no C208 . C211 . H2112 . 109.465 no H2111 . C211 . H2112 . 109.474 no C208 . C211 . H2113 . 109.467 no H2111 . C211 . H2113 . 109.478 no H2112 . C211 . H2113 . 109.475 no C101 . C212 . C213 . 109.3(8) yes C101 . C212 . C214 . 110.2(8) yes C213 . C212 . C214 . 107.8(8) yes C101 . C212 . C215 . 112.2(8) yes C213 . C212 . C215 . 106.5(8) yes C214 . C212 . C215 . 110.7(8) yes C101 . C212 . C413 . 110.7(8) yes C213 . C212 . C413 . 47.4(11) yes C214 . C212 . C413 . 137.7(10) yes C215 . C212 . C413 . 62.1(11) yes C101 . C212 . C414 . 110.3(8) yes C213 . C212 . C414 . 67.5(11) yes C214 . C212 . C414 . 42.9(11) yes C215 . C212 . C414 . 136.3(10) yes C413 . C212 . C414 . 110.8(8) yes C101 . C212 . C415 . 109.3(8) yes C213 . C212 . C415 . 140.1(10) yes C214 . C212 . C415 . 67.4(11) yes C215 . C212 . C415 . 48.1(11) yes C413 . C212 . C415 . 108.1(8) yes C414 . C212 . C415 . 107.6(8) yes C212 . C213 . C413 . 64.1(12) yes C212 . C213 . C414 . 55.3(9) yes C413 . C213 . C414 . 114.8(16) yes C212 . C213 . H2131 . 109.471 no C413 . C213 . H2131 . 89.197 no C414 . C213 . H2131 . 89.596 no C212 . C213 . H2132 . 109.467 no C413 . C213 . H2132 . 60.229 no C414 . C213 . H2132 . 159.628 no H2131 . C213 . H2132 . 109.479 no C212 . C213 . H2133 . 109.463 no C413 . C213 . H2133 . 161.216 no C414 . C213 . H2133 . 68.795 no H2131 . C213 . H2133 . 109.473 no H2132 . C213 . H2133 . 109.475 no C212 . C213 . H4133 . 102.991 no C413 . C213 . H4133 . 51.048 no C414 . C213 . H4133 . 156.991 no H2131 . C213 . H4133 . 106.672 no H2132 . C213 . H4133 . 9.201 no H2133 . C213 . H4133 . 118.395 no C212 . C214 . C414 . 69.1(13) yes C212 . C214 . C415 . 57.4(9) yes C414 . C214 . C415 . 122.6(17) yes C212 . C214 . H2141 . 109.472 no C414 . C214 . H2141 . 89.361 no C415 . C214 . H2141 . 89.919 no C212 . C214 . H2142 . 109.466 no C414 . C214 . H2142 . 55.259 no C415 . C214 . H2142 . 160.031 no H2141 . C214 . H2142 . 109.479 no C212 . C214 . H2143 . 109.462 no C414 . C214 . H2143 . 159.792 no C415 . C214 . H2143 . 66.390 no H2141 . C214 . H2143 . 109.475 no H2142 . C214 . H2143 . 109.473 no C212 . C214 . H4143 . 110.687 no C414 . C214 . H4143 . 56.343 no C415 . C214 . H4143 . 160.632 no H2141 . C214 . H4143 . 109.132 no H2142 . C214 . H4143 . 1.260 no H2143 . C214 . H4143 . 108.591 no C212 . C215 . C413 . 57.9(9) yes C212 . C215 . C415 . 66.4(12) yes C413 . C215 . C415 . 121.5(16) yes C212 . C215 . H2151 . 109.471 no C413 . C215 . H2151 . 90.268 no C415 . C215 . H2151 . 92.070 no C212 . C215 . H2152 . 109.463 no C413 . C215 . H2152 . 65.691 no C415 . C215 . H2152 . 157.738 no H2151 . C215 . H2152 . 109.476 no C212 . C215 . H2153 . 109.465 no C413 . C215 . H2153 . 159.823 no C415 . C215 . H2153 . 55.806 no H2151 . C215 . H2153 . 109.478 no H2152 . C215 . H2153 . 109.474 no C212 . C215 . H4152 . 101.357 no C413 . C215 . H4152 . 154.950 no C415 . C215 . H4152 . 48.306 no H2151 . C215 . H4152 . 111.339 no H2152 . C215 . H4152 . 115.370 no H2153 . C215 . H4152 . 8.408 no C212 . C413 . C215 . 60.1(10) yes C212 . C413 . C213 . 68.4(12) yes C215 . C413 . C213 . 124.2(17) yes C212 . C413 . H2132 . 105.088 no C215 . C413 . H2132 . 161.709 no C213 . C413 . H2132 . 49.586 no C212 . C413 . H4131 . 109.471 no C215 . C413 . H4131 . 87.502 no C213 . C413 . H4131 . 90.407 no H2132 . C413 . H4131 . 108.630 no C212 . C413 . H4132 . 109.469 no C215 . C413 . H4132 . 65.647 no C213 . C413 . H4132 . 158.884 no H2132 . C413 . H4132 . 114.548 no H4131 . C413 . H4132 . 109.484 no C212 . C413 . H4133 . 109.459 no C215 . C413 . H4133 . 162.767 no C213 . C413 . H4133 . 55.049 no H2132 . C413 . H4133 . 5.494 no H4131 . C413 . H4133 . 109.470 no H4132 . C413 . H4133 . 109.474 no C212 . C414 . C213 . 57.2(9) yes C212 . C414 . C214 . 68.0(13) yes C213 . C414 . C214 . 121.6(17) yes C212 . C414 . H2142 . 109.573 no C213 . C414 . H2142 . 159.215 no C214 . C414 . H2142 . 56.518 no C212 . C414 . H4141 . 109.473 no C213 . C414 . H4141 . 90.033 no C214 . C414 . H4141 . 90.022 no H2142 . C414 . H4141 . 110.288 no C212 . C414 . H4142 . 109.467 no C213 . C414 . H4142 . 66.601 no C214 . C414 . H4142 . 159.435 no H2142 . C414 . H4142 . 108.541 no H4141 . C414 . H4142 . 109.482 no C212 . C414 . H4143 . 109.461 no C213 . C414 . H4143 . 159.862 no C214 . C414 . H4143 . 55.734 no H2142 . C414 . H4143 . 1.014 no H4141 . C414 . H4143 . 109.473 no H4142 . C414 . H4143 . 109.472 no C212 . C415 . C214 . 55.2(9) yes C212 . C415 . C215 . 65.4(12) yes C214 . C415 . C215 . 115.1(16) yes C212 . C415 . H2153 . 103.877 no C214 . C415 . H2153 . 158.649 no C215 . C415 . H2153 . 49.606 no C212 . C415 . H4151 . 109.471 no C214 . C415 . H4151 . 89.799 no C215 . C415 . H4151 . 86.896 no H2153 . C415 . H4151 . 102.680 no C212 . C415 . H4152 . 109.461 no C214 . C415 . H4152 . 159.416 no C215 . C415 . H4152 . 60.763 no H2153 . C415 . H4152 . 11.836 no H4151 . C415 . H4152 . 109.473 no C212 . C415 . H4153 . 109.468 no C214 . C415 . H4153 . 68.800 no C215 . C415 . H4153 . 163.438 no H2153 . C415 . H4153 . 121.286 no H4151 . C415 . H4153 . 109.479 no H4152 . C415 . H4153 . 109.474 no C107 . C216 . C217 . 112.6(13) yes C107 . C216 . C218 . 113.9(13) yes C217 . C216 . C218 . 106.5(13) yes C107 . C216 . C219 . 104.9(12) yes C217 . C216 . C219 . 110.3(14) yes C218 . C216 . C219 . 108.7(14) yes C216 . C217 . H2171 . 109.467 no C216 . C217 . H2172 . 109.466 no H2171 . C217 . H2172 . 109.477 no C216 . C217 . H2173 . 109.465 no H2171 . C217 . H2173 . 109.477 no H2172 . C217 . H2173 . 109.475 no C216 . C218 . H2181 . 109.467 no C216 . C218 . H2182 . 109.467 no H2181 . C218 . H2182 . 109.475 no C216 . C218 . H2183 . 109.468 no H2181 . C218 . H2183 . 109.475 no H2182 . C218 . H2183 . 109.476 no C216 . C219 . H2191 . 109.467 no C216 . C219 . H2192 . 109.467 no H2191 . C219 . H2192 . 109.477 no C216 . C219 . H2193 . 109.466 no H2191 . C219 . H2193 . 109.475 no H2192 . C219 . H2193 . 109.476 no C105 . C220 . C221 . 110.6(8) yes C105 . C220 . C222 . 110.9(8) yes C221 . C220 . C222 . 109.2(8) yes C105 . C220 . C223 . 109.4(8) yes C221 . C220 . C223 . 108.6(8) yes C222 . C220 . C223 . 108.1(8) yes C105 . C220 . C421 . 110.8(8) yes C221 . C220 . C421 . 22.3(14) yes C222 . C220 . C421 . 126.1(12) yes C223 . C220 . C421 . 88.3(13) yes C105 . C220 . C422 . 109.9(8) yes C221 . C220 . C422 . 88.9(13) yes C222 . C220 . C422 . 23.1(13) yes C223 . C220 . C422 . 127.1(12) yes C421 . C220 . C422 . 108.9(8) yes C105 . C220 . C423 . 109.8(8) yes C221 . C220 . C423 . 126.3(13) yes C222 . C220 . C423 . 87.4(13) yes C223 . C220 . C423 . 22.8(13) yes C421 . C220 . C423 . 108.5(8) yes C422 . C220 . C423 . 108.7(8) yes C220 . C221 . H2211 . 109.474 no C220 . C221 . H2212 . 109.463 no H2211 . C221 . H2212 . 109.482 no C220 . C221 . H2213 . 109.460 no H2211 . C221 . H2213 . 109.477 no H2212 . C221 . H2213 . 109.471 no C220 . C221 . H4211 . 100.584 no H2211 . C221 . H4211 . 30.223 no H2212 . C221 . H4211 . 86.529 no H2213 . C221 . H4211 . 137.837 no C220 . C221 . H4212 . 133.177 no H2211 . C221 . H4212 . 117.276 no H2212 . C221 . H4212 . 52.730 no H2213 . C221 . H4212 . 57.525 no H4211 . C221 . H4212 . 118.273 no C220 . C222 . H2221 . 109.470 no C220 . C222 . H2222 . 109.468 no H2221 . C222 . H2222 . 109.477 no C220 . C222 . H2223 . 109.466 no H2221 . C222 . H2223 . 109.470 no H2222 . C222 . H2223 . 109.476 no C220 . C222 . H4221 . 100.803 no H2221 . C222 . H4221 . 32.222 no H2222 . C222 . H4221 . 84.363 no H2223 . C222 . H4221 . 139.189 no C220 . C222 . H4223 . 129.654 no H2221 . C222 . H4223 . 120.577 no H2222 . C222 . H4223 . 49.971 no H2223 . C222 . H4223 . 59.763 no H4221 . C222 . H4223 . 118.135 no C220 . C223 . H2231 . 109.471 no C220 . C223 . H2232 . 109.463 no H2231 . C223 . H2232 . 109.474 no C220 . C223 . H2233 . 109.468 no H2231 . C223 . H2233 . 109.476 no H2232 . C223 . H2233 . 109.475 no C220 . C223 . H4231 . 99.821 no H2231 . C223 . H4231 . 30.766 no H2232 . C223 . H4231 . 138.576 no H2233 . C223 . H4231 . 86.502 no C220 . C223 . H4232 . 133.602 no H2231 . C223 . H4232 . 116.819 no H2232 . C223 . H4232 . 58.061 no H2233 . C223 . H4232 . 52.285 no H4231 . C223 . H4232 . 118.167 no C220 . C421 . H2211 . 101.211 no C220 . C421 . H2212 . 132.053 no H2211 . C421 . H2212 . 118.354 no C220 . C421 . H4211 . 109.473 no H2211 . C421 . H4211 . 30.529 no H2212 . C421 . H4211 . 118.399 no C220 . C421 . H4212 . 109.462 no H2211 . C421 . H4212 . 85.797 no H2212 . C421 . H4212 . 52.597 no H4211 . C421 . H4212 . 109.480 no C220 . C421 . H4213 . 109.461 no H2211 . C421 . H4213 . 137.773 no H2212 . C421 . H4213 . 57.454 no H4211 . C421 . H4213 . 109.477 no H4212 . C421 . H4213 . 109.472 no C220 . C422 . H2221 . 99.800 no C220 . C422 . H2222 . 135.367 no H2221 . C422 . H2222 . 115.202 no C220 . C422 . H4221 . 109.472 no H2221 . C422 . H4221 . 30.824 no H2222 . C422 . H4221 . 114.803 no C220 . C422 . H4222 . 109.463 no H2221 . C422 . H4222 . 138.629 no H2222 . C422 . H4222 . 60.619 no H4221 . C422 . H4222 . 109.474 no C220 . C422 . H4223 . 109.467 no H2221 . C422 . H4223 . 86.459 no H2222 . C422 . H4223 . 50.176 no H4221 . C422 . H4223 . 109.477 no H4222 . C422 . H4223 . 109.474 no C220 . C423 . H2231 . 101.372 no C220 . C423 . H2233 . 132.153 no H2231 . C423 . H2233 . 117.366 no C220 . C423 . H4231 . 109.471 no H2231 . C423 . H4231 . 31.226 no H2233 . C423 . H4231 . 118.259 no C220 . C423 . H4232 . 109.469 no H2231 . C423 . H4232 . 84.989 no H2233 . C423 . H4232 . 51.996 no H4231 . C423 . H4232 . 109.475 no C220 . C423 . H4233 . 109.467 no H2231 . C423 . H4233 . 138.191 no H2233 . C423 . H4233 . 58.077 no H4231 . C423 . H4233 . 109.471 no H4232 . C423 . H4233 . 109.476 no C111 . C224 . C225 . 115.7(13) yes C111 . C224 . C226 . 108.2(12) yes C225 . C224 . C226 . 108.5(13) yes C111 . C224 . C227 . 107.8(12) yes C225 . C224 . C227 . 109.1(13) yes C226 . C224 . C227 . 107.2(13) yes C224 . C225 . H2251 . 109.468 no C224 . C225 . H2252 . 109.466 no H2251 . C225 . H2252 . 109.475 no C224 . C225 . H2253 . 109.467 no H2251 . C225 . H2253 . 109.477 no H2252 . C225 . H2253 . 109.475 no C224 . C226 . H2261 . 109.467 no C224 . C226 . H2262 . 109.466 no H2261 . C226 . H2262 . 109.476 no C224 . C226 . H2263 . 109.466 no H2261 . C226 . H2263 . 109.476 no H2262 . C226 . H2263 . 109.476 no C224 . C227 . H2271 . 109.467 no C224 . C227 . H2272 . 109.466 no H2271 . C227 . H2272 . 109.477 no C224 . C227 . H2273 . 109.465 no H2271 . C227 . H2273 . 109.477 no H2272 . C227 . H2273 . 109.476 no C113 . C228 . C229 . 109.5(7) yes C113 . C228 . C230 . 110.7(7) yes C229 . C228 . C230 . 109.5(7) yes C113 . C228 . C231 . 110.2(7) yes C229 . C228 . C231 . 108.9(7) yes C230 . C228 . C231 . 108.0(7) yes C228 . C229 . H2291 . 109.471 no C228 . C229 . H2292 . 109.464 no H2291 . C229 . H2292 . 109.476 no C228 . C229 . H2293 . 109.465 no H2291 . C229 . H2293 . 109.479 no H2292 . C229 . H2293 . 109.473 no C228 . C230 . H2301 . 109.471 no C228 . C230 . H2302 . 109.465 no H2301 . C230 . H2302 . 109.475 no C228 . C230 . H2303 . 109.466 no H2301 . C230 . H2303 . 109.477 no H2302 . C230 . H2303 . 109.474 no C228 . C231 . H2311 . 109.471 no C228 . C231 . H2312 . 109.465 no H2311 . C231 . H2312 . 109.477 no C228 . C231 . H2313 . 109.464 no H2311 . C231 . H2313 . 109.477 no H2312 . C231 . H2313 . 109.474 no C123 . C232 . C233 . 110.2(13) yes C123 . C232 . C234 . 110.7(13) yes C233 . C232 . C234 . 109.9(14) yes C123 . C232 . C235 . 107.3(13) yes C233 . C232 . C235 . 112.4(14) yes C234 . C232 . C235 . 106.3(13) yes C232 . C233 . H2331 . 109.467 no C232 . C233 . H2332 . 109.466 no H2331 . C233 . H2332 . 109.473 no C232 . C233 . H2333 . 109.468 no H2331 . C233 . H2333 . 109.477 no H2332 . C233 . H2333 . 109.477 no C232 . C234 . H2341 . 109.466 no C232 . C234 . H2342 . 109.467 no H2341 . C234 . H2342 . 109.476 no C232 . C234 . H2343 . 109.466 no H2341 . C234 . H2343 . 109.475 no H2342 . C234 . H2343 . 109.478 no C232 . C235 . H2351 . 109.467 no C232 . C235 . H2352 . 109.465 no H2351 . C235 . H2352 . 109.476 no C232 . C235 . H2353 . 109.466 no H2351 . C235 . H2353 . 109.478 no H2352 . C235 . H2353 . 109.476 no C125 . C236 . C237 . 113.9(14) yes C125 . C236 . C238 . 111.6(14) yes C237 . C236 . C238 . 106.4(14) yes C125 . C236 . C239 . 109.3(14) yes C237 . C236 . C239 . 107.1(14) yes C238 . C236 . C239 . 108.4(14) yes C236 . C237 . H2371 . 109.465 no C236 . C237 . H2372 . 109.467 no H2371 . C237 . H2372 . 109.476 no C236 . C237 . H2373 . 109.467 no H2371 . C237 . H2373 . 109.475 no H2372 . C237 . H2373 . 109.478 no C236 . C238 . H2381 . 109.467 no C236 . C238 . H2382 . 109.467 no H2381 . C238 . H2382 . 109.476 no C236 . C238 . H2383 . 109.466 no H2381 . C238 . H2383 . 109.476 no H2382 . C238 . H2383 . 109.475 no C236 . C239 . H2391 . 109.467 no C236 . C239 . H2392 . 109.467 no H2391 . C239 . H2392 . 109.476 no C236 . C239 . H2393 . 109.467 no H2391 . C239 . H2393 . 109.474 no H2392 . C239 . H2393 . 109.475 no C119 . C240 . C241 . 111.1(13) yes C119 . C240 . C242 . 111.9(12) yes C241 . C240 . C242 . 108.6(14) yes C119 . C240 . C243 . 111.5(13) yes C241 . C240 . C243 . 110.0(12) yes C242 . C240 . C243 . 103.5(13) yes C240 . C241 . H2411 . 109.466 no C240 . C241 . H2412 . 109.466 no H2411 . C241 . H2412 . 109.477 no C240 . C241 . H2413 . 109.466 no H2411 . C241 . H2413 . 109.475 no H2412 . C241 . H2413 . 109.477 no C240 . C242 . H2421 . 109.468 no C240 . C242 . H2422 . 109.466 no H2421 . C242 . H2422 . 109.475 no C240 . C242 . H2423 . 109.467 no H2421 . C242 . H2423 . 109.476 no H2422 . C242 . H2423 . 109.476 no C240 . C243 . H2431 . 109.467 no C240 . C243 . H2432 . 109.467 no H2431 . C243 . H2432 . 109.475 no C240 . C243 . H2433 . 109.467 no H2431 . C243 . H2433 . 109.475 no H2432 . C243 . H2433 . 109.476 no C117 . C244 . C245 . 113.0(13) yes C117 . C244 . C246 . 106.9(13) yes C245 . C244 . C246 . 110.0(13) yes C117 . C244 . C247 . 111.7(13) yes C245 . C244 . C247 . 105.8(12) yes C246 . C244 . C247 . 109.4(13) yes C244 . C245 . H2451 . 109.467 no C244 . C245 . H2452 . 109.466 no H2451 . C245 . H2452 . 109.475 no C244 . C245 . H2453 . 109.467 no H2451 . C245 . H2453 . 109.476 no H2452 . C245 . H2453 . 109.476 no C244 . C246 . H2461 . 109.467 no C244 . C246 . H2462 . 109.467 no H2461 . C246 . H2462 . 109.477 no C244 . C246 . H2463 . 109.466 no H2461 . C246 . H2463 . 109.475 no H2462 . C246 . H2463 . 109.476 no C244 . C247 . H2471 . 109.468 no C244 . C247 . H2472 . 109.467 no H2471 . C247 . H2472 . 109.475 no C244 . C247 . H2473 . 109.467 no H2471 . C247 . H2473 . 109.475 no H2472 . C247 . H2473 . 109.476 no C131 . C248 . C249 . 111.6(15) yes C131 . C248 . C250 . 114.8(14) yes C249 . C248 . C250 . 106.8(15) yes C131 . C248 . C251 . 106.5(14) yes C249 . C248 . C251 . 108.7(16) yes C250 . C248 . C251 . 108.3(15) yes C248 . C249 . H2491 . 109.467 no C248 . C249 . H2492 . 109.465 no H2491 . C249 . H2492 . 109.473 no C248 . C249 . H2493 . 109.468 no H2491 . C249 . H2493 . 109.479 no H2492 . C249 . H2493 . 109.475 no C248 . C250 . H2501 . 109.468 no C248 . C250 . H2502 . 109.465 no H2501 . C250 . H2502 . 109.479 no C248 . C250 . H2503 . 109.465 no H2501 . C250 . H2503 . 109.475 no H2502 . C250 . H2503 . 109.475 no C248 . C251 . H2511 . 109.467 no C248 . C251 . H2512 . 109.467 no H2511 . C251 . H2512 . 109.476 no C248 . C251 . H2513 . 109.467 no H2511 . C251 . H2513 . 109.474 no H2512 . C251 . H2513 . 109.476 no C129 . C252 . C253 . 111.1(14) yes C129 . C252 . C254 . 113.5(13) yes C253 . C252 . C254 . 106.5(15) yes C129 . C252 . C255 . 108.1(13) yes C253 . C252 . C255 . 111.3(15) yes C254 . C252 . C255 . 106.2(15) yes C252 . C253 . H2531 . 109.468 no C252 . C253 . H2532 . 109.467 no H2531 . C253 . H2532 . 109.474 no C252 . C253 . H2533 . 109.468 no H2531 . C253 . H2533 . 109.476 no H2532 . C253 . H2533 . 109.474 no C252 . C254 . H2541 . 109.467 no C252 . C254 . H2542 . 109.466 no H2541 . C254 . H2542 . 109.474 no C252 . C254 . H2543 . 109.468 no H2541 . C254 . H2543 . 109.477 no H2542 . C254 . H2543 . 109.475 no C252 . C255 . H2551 . 109.467 no C252 . C255 . H2552 . 109.467 no H2551 . C255 . H2552 . 109.475 no C252 . C255 . H2553 . 109.467 no H2551 . C255 . H2553 . 109.476 no H2552 . C255 . H2553 . 109.476 no C137 . C256 . C257 . 110.8(8) yes C137 . C256 . C258 . 110.1(8) yes C257 . C256 . C258 . 108.7(9) yes C137 . C256 . C259 . 110.5(8) yes C257 . C256 . C259 . 108.2(9) yes C258 . C256 . C259 . 108.5(9) yes C256 . C257 . H2571 . 109.471 no C256 . C257 . H2572 . 109.464 no H2571 . C257 . H2572 . 109.476 no C256 . C257 . H2573 . 109.465 no H2571 . C257 . H2573 . 109.476 no H2572 . C257 . H2573 . 109.475 no C256 . C258 . H2581 . 109.472 no C256 . C258 . H2582 . 109.464 no H2581 . C258 . H2582 . 109.477 no C256 . C258 . H2583 . 109.465 no H2581 . C258 . H2583 . 109.478 no H2582 . C258 . H2583 . 109.472 no C256 . C259 . H2591 . 109.472 no C256 . C259 . H2592 . 109.464 no H2591 . C259 . H2592 . 109.477 no C256 . C259 . H2593 . 109.463 no H2591 . C259 . H2593 . 109.478 no H2592 . C259 . H2593 . 109.473 no C135 . C260 . C261 . 111.2(9) yes C135 . C260 . C262 . 110.8(9) yes C261 . C260 . C262 . 107.7(9) yes C135 . C260 . C263 . 109.5(9) yes C261 . C260 . C263 . 109.0(9) yes C262 . C260 . C263 . 108.6(9) yes C260 . C261 . H2611 . 109.473 no C260 . C261 . H2612 . 109.465 no H2611 . C261 . H2612 . 109.476 no C260 . C261 . H2613 . 109.465 no H2611 . C261 . H2613 . 109.477 no H2612 . C261 . H2613 . 109.472 no C260 . C262 . H2621 . 109.471 no C260 . C262 . H2622 . 109.464 no H2621 . C262 . H2622 . 109.475 no C260 . C262 . H2623 . 109.465 no H2621 . C262 . H2623 . 109.478 no H2622 . C262 . H2623 . 109.474 no C260 . C263 . H2631 . 109.472 no C260 . C263 . H2632 . 109.464 no H2631 . C263 . H2632 . 109.477 no C260 . C263 . H2633 . 109.465 no H2631 . C263 . H2633 . 109.477 no H2632 . C263 . H2633 . 109.472 no C143 . C264 . C265 . 111.1(9) yes C143 . C264 . C266 . 110.7(9) yes C265 . C264 . C266 . 108.8(9) yes C143 . C264 . C267 . 109.6(9) yes C265 . C264 . C267 . 108.2(9) yes C266 . C264 . C267 . 108.4(9) yes C264 . C265 . H2651 . 109.473 no C264 . C265 . H2652 . 109.465 no H2651 . C265 . H2652 . 109.466 no C264 . C265 . H2653 . 109.467 no H2651 . C265 . H2653 . 109.483 no H2652 . C265 . H2653 . 109.474 no C264 . C266 . H2661 . 109.460 no C264 . C266 . H2662 . 109.457 no H2661 . C266 . H2662 . 109.468 no C264 . C266 . H2663 . 109.466 no H2661 . C266 . H2663 . 109.485 no H2662 . C266 . H2663 . 109.491 no C264 . C267 . H2671 . 109.486 no C264 . C267 . H2672 . 109.464 no H2671 . C267 . H2672 . 109.464 no C264 . C267 . H2673 . 109.473 no H2671 . C267 . H2673 . 109.485 no H2672 . C267 . H2673 . 109.456 no C141 . C268 . C269 . 111.1(9) yes C141 . C268 . C270 . 110.2(9) yes C269 . C268 . C270 . 108.0(9) yes C141 . C268 . C271 . 110.2(8) yes C269 . C268 . C271 . 108.7(9) yes C270 . C268 . C271 . 108.6(9) yes C268 . C269 . H2691 . 109.456 no C268 . C269 . H2692 . 109.463 no H2691 . C269 . H2692 . 109.526 no C268 . C269 . H2693 . 109.446 no H2691 . C269 . H2693 . 109.446 no H2692 . C269 . H2693 . 109.490 no C268 . C270 . H2701 . 109.443 no C268 . C270 . H2702 . 109.453 no H2701 . C270 . H2702 . 109.525 no C268 . C270 . H2703 . 109.437 no H2701 . C270 . H2703 . 109.461 no H2702 . C270 . H2703 . 109.508 no C268 . C271 . H2711 . 109.516 no C268 . C271 . H2712 . 109.487 no H2711 . C271 . H2712 . 109.473 no C268 . C271 . H2713 . 109.485 no H2711 . C271 . H2713 . 109.458 no H2712 . C271 . H2713 . 109.408 no O1 . C300 . H3001 . 109.466 no O1 . C300 . H3002 . 109.469 no H3001 . C300 . H3002 . 109.477 no O1 . C300 . H3003 . 109.466 no H3001 . C300 . H3003 . 109.472 no H3002 . C300 . H3003 . 109.477 no O2 . C302 . H3021 . 109.465 no O2 . C302 . H3022 . 109.467 no H3021 . C302 . H3022 . 109.473 no O2 . C302 . H3023 . 109.469 no H3021 . C302 . H3023 . 109.476 no H3022 . C302 . H3023 . 109.478 no C413 . H2132 . C213 . 70.185 no C214 . H2142 . C414 . 68.223 no C215 . H2152 . H4132 . 114.167 no C415 . H2153 . C215 . 74.588 no C413 . H4132 . H2152 . 114.273 no C213 . H4133 . C413 . 73.903 no C414 . H4143 . C214 . 67.922 no C215 . H4152 . C415 . 70.931 no C421 . H2211 . C221 . 31.034 no C421 . H2211 . H4211 . 59.813 no C221 . H2211 . H4211 . 90.846 no C221 . H2212 . C421 . 36.241 no C222 . H2221 . C422 . 31.208 no C222 . H2221 . H4221 . 87.641 no C422 . H2221 . H4221 . 56.446 no C222 . H2222 . C422 . 38.087 no C222 . H2222 . H4223 . 46.883 no C422 . H2222 . H4223 . 84.782 no C423 . H2231 . C223 . 31.265 no C423 . H2231 . H4231 . 59.624 no C223 . H2231 . H4231 . 90.886 no C223 . H2233 . C423 . 36.721 no H2211 . H4211 . C221 . 58.931 no H2211 . H4211 . C421 . 89.658 no C221 . H4211 . C421 . 30.728 no C421 . H4212 . C221 . 36.108 no H2221 . H4221 . C222 . 60.137 no H2221 . H4221 . C422 . 92.730 no C222 . H4221 . C422 . 32.606 no C422 . H4223 . H2222 . 45.043 no C422 . H4223 . C222 . 38.284 no H2222 . H4223 . C222 . 83.146 no H2231 . H4231 . C223 . 58.348 no H2231 . H4231 . C423 . 89.150 no C223 . H4231 . C423 . 30.805 no C423 . H4232 . C223 . 36.432 no #===END ########################## ## denoted 1 in text ## ########################## data_js0301 _database_code_depnum_ccdc_archive 'CCDC 288531' #========================================================================== _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point ? # choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' _refine_ls_matrix_type full # choose from 'heavy, direct, difmap, geom' _atom_sites_solution_primary direct # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' _refine_ls_hydrogen_treatment noref #**************************************************************************** # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al 2001) ; _computing_molecular_graphics ; CAMERON (Watkin et al 1996) ; #============================================================= _cell_length_a 10.9085(2) _cell_angle_alpha 101.3092(7) _cell_length_b 15.7116(3) _cell_angle_beta 90.3507(8) _cell_length_c 20.0954(4) _cell_angle_gamma 91.7091(12) _cell_volume 3375.52(11) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z # choose from: rm (reference molecule of # known chirality), ad (anomolous # dispersion - ie. Flack param), rmad # (both rm and ad), syn (known from # synthetic pathway), unk (unknown) # or . (not applicable). _chemical_absolute_configuration . 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 ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B '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_IV_Table_2.2B 'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'I ' -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776 4.0712 International_Tables_Vol_IV_Table_2.2B 'Zn ' 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041 International_Tables_Vol_IV_Table_2.2B 'Cl ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B _cell_formula_units_Z 2 _chemical_formula_sum ' C70 H80 Cl2.00 I1 N4 O1 Zn1 ' _chemical_formula_moiety ' C68 H75 I1 N4 Zn1, (CH2 Cl2), (CH3OH)' _chemical_compound_source ; ? ; _chemical_formula_weight 1256.62 _cell_measurement_reflns_used 138647 _cell_measurement_theta_min 1 _cell_measurement_theta_max 27 _cell_measurement_temperature 180 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' red ' _exptl_crystal_size_min 0.04 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_max 0.26 _exptl_crystal_density_diffrn 1.236 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 1306.000 _exptl_absorpt_coefficient_mu 0.943 # Sheldrick geometric definitions 0.83 0.96 _diffrn_measurement_device_type ; Enraf Nonius Kappa CCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; COLLECT (Nonius B.V. 1998) ; _computing_data_reduction ; HKL Denzo and Scalepack (Otwinowski & Minor, 1997) ; _computing_cell_refinement ; HKL Scalepack (Otwinowski & Minor, 1997) ; _computing_structure_solution ; SIR92 (Altomare et al, 1994) ; _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements Sortav (Blessing 1995) ; _exptl_absorpt_correction_T_min 0.827 _exptl_absorpt_correction_T_max 0.983 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 180 _diffrn_reflns_number 49864 _reflns_number_total 14878 _diffrn_reflns_av_R_equivalents 0.08 # Number of reflections with Friedels Law is 14878 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 15759 _diffrn_reflns_theta_min 2.067 _diffrn_reflns_theta_max 27.752 _diffrn_measured_fraction_theta_max 1 _diffrn_reflns_theta_full 27.5 _diffrn_measured_fraction_theta_full 0.94 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _reflns_limit_h_min -14 _reflns_limit_h_max 14 _reflns_limit_k_min -20 _reflns_limit_k_max 20 _reflns_limit_l_min 0 _reflns_limit_l_max 26 _refine_diff_density_min -1.95 _refine_diff_density_max 3.14 _refine_ls_number_reflns 9164 _refine_ls_number_parameters 751 #_refine_ls_R_factor_ref 0.0949 _refine_ls_wR_factor_ref 0.0816 _refine_ls_goodness_of_fit_ref 1.1021 #_reflns_number_all 14859 _refine_ls_R_factor_all 0.1378 _refine_ls_wR_factor_all 0.0889 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>4.00u(I) _reflns_number_gt 9164 _refine_ls_R_factor_gt 0.0949 _refine_ls_wR_factor_gt 0.0816 _refine_ls_shift/su_max 0.008689 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method = Prince modified Chebychev polynomial, (Watkin, 1994) W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 5.39 2.76 4.80 1.08 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 ## -------------------REFERENCES ----------------------## ## Insert your own references - in alphabetic order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution of crystal structures by direct methods. J. Appl. Cryst. (27), 435-435 COLLECT Software, Nonius BV 1997-2001) Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. Watkin D.J. (1994), Acta Cryst, A50, 411-437 Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper R.I. (2001) CRYSTALS Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 # Replace trailing . with the number of unfound # hydrogen atoms attaced to relavent atom 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_attached_hydrogens Zn1 Zn 0.31477(6) 0.45948(4) 0.11474(3) 0.0267 1.0000 Uani . I1 I 0.01363(4) 0.75320(3) -0.14339(3) 0.0444 1.0000 Uani . O1 O 0.1204(4) 0.4794(3) 0.1297(3) 0.0498 1.0000 Uani . N1 N 0.3085(4) 0.4138(3) 0.0119(2) 0.0268 1.0000 Uani . N2 N 0.3119(4) 0.3335(3) 0.1296(2) 0.0287 1.0000 Uani . N3 N 0.3689(4) 0.4992(3) 0.2148(2) 0.0280 1.0000 Uani . N4 N 0.3664(4) 0.5803(3) 0.0970(2) 0.0256 1.0000 Uani . C1 C 0.2636(5) 0.3275(4) -0.0910(3) 0.0327 1.0000 Uani . C2 C 0.2748(5) 0.4083(4) -0.1022(3) 0.0327 1.0000 Uani . C3 C 0.3041(5) 0.4646(4) -0.0364(3) 0.0292 1.0000 Uani . C4 C 0.3222(5) 0.5536(4) -0.0255(3) 0.0294 1.0000 Uani . C5 C 0.3575(5) 0.6082(4) 0.0372(3) 0.0282 1.0000 Uani . C6 C 0.3929(6) 0.6990(4) 0.0463(3) 0.0360 1.0000 Uani . C7 C 0.4227(6) 0.7252(4) 0.1118(3) 0.0357 1.0000 Uani . C8 C 0.4055(5) 0.6522(4) 0.1450(3) 0.0286 1.0000 Uani . C9 C 0.4248(5) 0.6526(4) 0.2139(3) 0.0302 1.0000 Uani . C10 C 0.4070(5) 0.5828(3) 0.2470(3) 0.0293 1.0000 Uani . C11 C 0.4221(6) 0.5869(4) 0.3174(3) 0.0386 1.0000 Uani . C12 C 0.3913(6) 0.5057(4) 0.3297(3) 0.0382 1.0000 Uani . C13 C 0.3595(5) 0.4515(4) 0.2650(3) 0.0307 1.0000 Uani . C14 C 0.3292(5) 0.3631(4) 0.2549(3) 0.0319 1.0000 Uani . C15 C 0.3122(5) 0.3066(4) 0.1907(3) 0.0306 1.0000 Uani . C16 C 0.2951(5) 0.2131(4) 0.1793(3) 0.0290 1.0000 Uani . C17 C 0.2849(5) 0.1855(4) 0.1121(3) 0.0306 1.0000 Uani . C18 C 0.2934(5) 0.2597(3) 0.0806(3) 0.0280 1.0000 Uani . C19 C 0.2768(5) 0.2578(3) 0.0112(3) 0.0277 1.0000 Uani . C20 C 0.2830(5) 0.3302(3) -0.0203(3) 0.0267 1.0000 Uani . C21 C 0.3013(5) 0.5973(4) -0.0852(3) 0.0296 1.0000 Uani . C22 C 0.3775(6) 0.5833(5) -0.1409(4) 0.0461 1.0000 Uani . C23 C 0.3472(5) 0.6149(5) -0.1950(3) 0.0463 1.0000 Uani . C24 C 0.2502(6) 0.6713(5) -0.1982(3) 0.0427 1.0000 Uani . C25 C 0.1749(5) 0.6845(4) -0.1414(3) 0.0348 1.0000 Uani . C26 C 0.1998(5) 0.6496(4) -0.0854(3) 0.0319 1.0000 Uani . C27 C 0.4663(5) 0.7392(3) 0.2576(3) 0.0295 1.0000 Uani . C28 C 0.5889(6) 0.7580(4) 0.2710(3) 0.0345 1.0000 Uani . C29 C 0.6281(5) 0.8377(4) 0.3118(3) 0.0344 1.0000 Uani . C30 C 0.5404(6) 0.8949(4) 0.3386(3) 0.0352 1.0000 Uani . C31 C 0.4142(5) 0.8758(4) 0.3270(3) 0.0355 1.0000 Uani . C32 C 0.3780(6) 0.7980(4) 0.2854(3) 0.0362 1.0000 Uani . C33 C 0.3110(5) 0.3211(4) 0.3153(3) 0.0327 1.0000 Uani . C34 C 0.4099(5) 0.3116(4) 0.3578(3) 0.0362 1.0000 Uani . C35 C 0.3920(6) 0.2750(4) 0.4151(3) 0.0358 1.0000 Uani . C36 C 0.2730(6) 0.2465(4) 0.4283(3) 0.0357 1.0000 Uani . C37 C 0.1724(5) 0.2561(4) 0.3862(3) 0.0381 1.0000 Uani . C38 C 0.1939(6) 0.2934(4) 0.3301(3) 0.0357 1.0000 Uani . C39 C 0.2378(5) 0.1725(3) -0.0335(3) 0.0255 1.0000 Uani . C40 C 0.3225(5) 0.1108(4) -0.0602(3) 0.0282 1.0000 Uani . C41 C 0.2844(5) 0.0328(3) -0.1037(3) 0.0266 1.0000 Uani . C42 C 0.1588(5) 0.0212(4) -0.1202(3) 0.0287 1.0000 Uani . C43 C 0.0723(5) 0.0826(3) -0.0945(3) 0.0253 1.0000 Uani . C44 C 0.1146(5) 0.1581(4) -0.0504(3) 0.0297 1.0000 Uani . C45 C 0.3236(7) 0.9460(5) 0.3577(4) 0.0479 1.0000 Uani . C46 C 0.1889(7) 0.9093(6) 0.3446(5) 0.0631 1.0000 Uani . C47 C 0.3460(8) 0.9753(6) 0.4330(4) 0.0664 1.0000 Uani . C48 C 0.3396(8) 1.0228(5) 0.3216(5) 0.0630 1.0000 Uani . C49 C 0.7667(8) 0.8570(8) 0.3258(5) 0.0762 1.0000 Uani . C50 C 0.8182(8) 0.7929(8) 0.3628(5) 0.0767 1.0000 Uani . C51 C 0.7874(8) 0.9473(8) 0.3723(5) 0.0778 1.0000 Uani . C52 C 0.8289(8) 0.8598(8) 0.2611(5) 0.0764 1.0000 Uani . C53 C 0.5037(6) 0.2650(5) 0.4603(3) 0.0447 1.0000 Uani . C54 C 0.5608(9) 0.3577(6) 0.4855(4) 0.0694 1.0000 Uani . C55 C 0.5927(7) 0.2073(7) 0.4203(5) 0.0692 1.0000 Uani . C56 C 0.4671(7) 0.2304(5) 0.5238(4) 0.0511 1.0000 Uani . C57 C 0.0402(6) 0.2237(5) 0.4001(4) 0.0514 1.0000 Uani . C58 C -0.0038(9) 0.1566(8) 0.3379(5) 0.0839 1.0000 Uani . C59 C -0.0449(9) 0.2995(8) 0.4052(7) 0.0944 1.0000 Uani . C60 C 0.0330(9) 0.1826(11) 0.4594(5) 0.1096 1.0000 Uani . C61 C -0.0651(5) 0.0702(4) -0.1115(3) 0.0325 1.0000 Uani . C62 C -0.1149(6) 0.1508(4) -0.1325(4) 0.0491 1.0000 Uani . C63 C -0.0924(6) -0.0078(4) -0.1697(4) 0.0431 1.0000 Uani . C64 C -0.1325(7) 0.0511(6) -0.0476(4) 0.0608 1.0000 Uani . C65 C 0.3774(5) -0.0361(4) -0.1323(3) 0.0323 1.0000 Uani . C66 C 0.5045(7) 0.0044(4) -0.1372(5) 0.0584 1.0000 Uani . C67 C 0.3822(7) -0.1007(5) -0.0854(4) 0.0566 1.0000 Uani . C68 C 0.3396(8) -0.0874(6) -0.2024(4) 0.0625 1.0000 Uani . C70 C 1.089(2) 0.574(3) 0.2872(13) 0.2072 0.61(3) Uani . C71 C 0.179(3) 0.440(3) 0.5529(13) 0.1389 0.39(3) Uani . Cl1 Cl 0.9516(9) 0.5100(8) 0.2731(6) 0.2071 0.58(1) Uani . Cl2 Cl 1.099(1) 0.6458(8) 0.3671(6) 0.2075 0.58(1) Uani . Cl3 Cl 0.303(1) 0.4657(8) 0.6113(6) 0.1394 0.42(1) Uani . Cl4 Cl 0.191(1) 0.4846(8) 0.4788(6) 0.1386 0.42(1) Uani . C690 C 0.0533(15) 0.511(5) 0.079(3) 0.0893 0.66(14) Uani . C691 C 0.062(5) 0.554(6) 0.111(4) 0.0763 0.34(14) Uani . H11 H 0.2449 0.2741 -0.1262 0.0380 1.0000 Uiso . H21 H 0.2651 0.4269 -0.1467 0.0380 1.0000 Uiso . H61 H 0.3947 0.7353 0.0106 0.0427 1.0000 Uiso . H71 H 0.4519 0.7850 0.1340 0.0427 1.0000 Uiso . H111 H 0.4499 0.6389 0.3519 0.0440 1.0000 Uiso . H121 H 0.3911 0.4878 0.3748 0.0446 1.0000 Uiso . H161 H 0.2917 0.1764 0.2147 0.0348 1.0000 Uiso . H171 H 0.2732 0.1237 0.0880 0.0360 1.0000 Uiso . H221 H 0.4540 0.5499 -0.1402 0.0573 1.0000 Uiso . H231 H 0.3970 0.5973 -0.2368 0.0522 1.0000 Uiso . H241 H 0.2364 0.6996 -0.2380 0.0534 1.0000 Uiso . H261 H 0.1455 0.6616 -0.0449 0.0383 1.0000 Uiso . H281 H 0.6509 0.7146 0.2517 0.0414 1.0000 Uiso . H301 H 0.5669 0.9520 0.3673 0.0410 1.0000 Uiso . H321 H 0.2890 0.7839 0.2754 0.0415 1.0000 Uiso . H341 H 0.4942 0.3312 0.3470 0.0418 1.0000 Uiso . H361 H 0.2592 0.2188 0.4685 0.0434 1.0000 Uiso . H381 H 0.1237 0.3005 0.2997 0.0421 1.0000 Uiso . H401 H 0.4115 0.1221 -0.0484 0.0336 1.0000 Uiso . H421 H 0.1302 -0.0333 -0.1517 0.0340 1.0000 Uiso . H441 H 0.0546 0.2027 -0.0306 0.0348 1.0000 Uiso . H461 H 0.1305 0.9550 0.3646 0.0727 1.0000 Uiso . H462 H 0.1732 0.8918 0.2947 0.0727 1.0000 Uiso . H463 H 0.1769 0.8576 0.3663 0.0727 1.0000 Uiso . H471 H 0.2864 1.0208 0.4517 0.0761 1.0000 Uiso . H472 H 0.4316 1.0001 0.4412 0.0761 1.0000 Uiso . H473 H 0.3350 0.9246 0.4559 0.0761 1.0000 Uiso . H481 H 0.2814 1.0690 0.3409 0.0740 1.0000 Uiso . H482 H 0.4257 1.0468 0.3283 0.0740 1.0000 Uiso . H483 H 0.3220 1.0028 0.2720 0.0740 1.0000 Uiso . H501 H 0.9078 0.8062 0.3715 0.0915 1.0000 Uiso . H502 H 0.7752 0.7962 0.4069 0.0915 1.0000 Uiso . H503 H 0.8064 0.7332 0.3347 0.0915 1.0000 Uiso . H511 H 0.8772 0.9591 0.3810 0.0924 1.0000 Uiso . H512 H 0.7535 0.9929 0.3495 0.0924 1.0000 Uiso . H513 H 0.7447 0.9483 0.4163 0.0924 1.0000 Uiso . H521 H 0.9186 0.8723 0.2698 0.0911 1.0000 Uiso . H522 H 0.7934 0.9065 0.2401 0.0911 1.0000 Uiso . H523 H 0.8166 0.8025 0.2294 0.0911 1.0000 Uiso . H541 H 0.6338 0.3544 0.5151 0.0836 1.0000 Uiso . H542 H 0.4987 0.3955 0.5120 0.0836 1.0000 Uiso . H543 H 0.5868 0.3828 0.4456 0.0836 1.0000 Uiso . H551 H 0.6649 0.2010 0.4496 0.0854 1.0000 Uiso . H552 H 0.6208 0.2330 0.3810 0.0854 1.0000 Uiso . H553 H 0.5526 0.1490 0.4031 0.0854 1.0000 Uiso . H561 H 0.5422 0.2251 0.5513 0.0616 1.0000 Uiso . H562 H 0.4101 0.2714 0.5516 0.0616 1.0000 Uiso . H563 H 0.4251 0.1721 0.5100 0.0616 1.0000 Uiso . H581 H -0.0886 0.1350 0.3459 0.1015 1.0000 Uiso . H582 H 0.0528 0.1068 0.3302 0.1015 1.0000 Uiso . H583 H -0.0044 0.1842 0.2971 0.1015 1.0000 Uiso . H591 H -0.1302 0.2800 0.4141 0.1174 1.0000 Uiso . H592 H -0.0166 0.3473 0.4432 0.1174 1.0000 Uiso . H593 H -0.0438 0.3211 0.3616 0.1174 1.0000 Uiso . H601 H -0.0538 0.1634 0.4655 0.1375 1.0000 Uiso . H602 H 0.0613 0.2251 0.5008 0.1375 1.0000 Uiso . H603 H 0.0865 0.1311 0.4525 0.1375 1.0000 Uiso . H621 H -0.2044 0.1413 -0.1434 0.0582 1.0000 Uiso . H622 H -0.0705 0.1619 -0.1735 0.0582 1.0000 Uiso . H623 H -0.1025 0.2019 -0.0945 0.0582 1.0000 Uiso . H631 H -0.1827 -0.0134 -0.1791 0.0507 1.0000 Uiso . H632 H -0.0486 0.0013 -0.2114 0.0507 1.0000 Uiso . H633 H -0.0637 -0.0620 -0.1563 0.0507 1.0000 Uiso . H641 H -0.2225 0.0429 -0.0576 0.0722 1.0000 Uiso . H642 H -0.1181 0.1011 -0.0088 0.0722 1.0000 Uiso . H643 H -0.1002 -0.0028 -0.0355 0.0722 1.0000 Uiso . H661 H 0.5627 -0.0421 -0.1560 0.0687 1.0000 Uiso . H662 H 0.5011 0.0473 -0.1679 0.0687 1.0000 Uiso . H663 H 0.5334 0.0346 -0.0911 0.0687 1.0000 Uiso . H671 H 0.4423 -0.1463 -0.1031 0.0700 1.0000 Uiso . H672 H 0.4083 -0.0698 -0.0389 0.0700 1.0000 Uiso . H673 H 0.2990 -0.1286 -0.0833 0.0700 1.0000 Uiso . H681 H 0.4026 -0.1313 -0.2189 0.0710 1.0000 Uiso . H682 H 0.3329 -0.0468 -0.2347 0.0710 1.0000 Uiso . H683 H 0.2584 -0.1177 -0.1994 0.0710 1.0000 Uiso . H701 H 1.1598 0.5340 0.2840 0.2350 0.6150 Uiso . H702 H 1.0964 0.6092 0.2510 0.2350 0.6150 Uiso . H711 H 0.1028 0.4624 0.5768 0.1648 0.3850 Uiso . H712 H 0.1720 0.3758 0.5387 0.1648 0.3850 Uiso . H6901 H -0.0345 0.5166 0.0932 0.1115 0.6631 Uiso . H6902 H 0.0884 0.5686 0.0746 0.1115 0.6631 Uiso . H6903 H 0.0585 0.4689 0.0351 0.1115 0.6631 Uiso . H6911 H -0.0277 0.5517 0.1215 0.0927 0.3369 Uiso . H6912 H 0.1005 0.6088 0.1368 0.0927 0.3369 Uiso . H6913 H 0.0717 0.5515 0.0610 0.0927 0.3369 Uiso . 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 0.0280(3) 0.0232(3) 0.0272(3) 0.0010(3) -0.0029(3) -0.0011(2) I1 0.0362(2) 0.0422(3) 0.0583(3) 0.0172(2) -0.00193(19) 0.00968(18) O1 0.029(2) 0.055(3) 0.064(3) 0.008(2) 0.006(2) 0.005(2) N1 0.028(2) 0.030(2) 0.019(2) -0.0009(18) -0.0022(17) -0.0013(17) N2 0.033(2) 0.021(2) 0.030(2) 0.0003(18) -0.0047(19) -0.0052(18) N3 0.027(2) 0.032(2) 0.021(2) -0.0029(18) -0.0040(17) -0.0003(18) N4 0.029(2) 0.018(2) 0.029(2) 0.0028(17) -0.0039(18) -0.0041(16) C1 0.036(3) 0.032(3) 0.027(3) -0.002(2) -0.001(2) 0.003(2) C2 0.029(3) 0.034(3) 0.032(3) -0.001(2) -0.003(2) -0.000(2) C3 0.020(2) 0.038(3) 0.030(3) 0.005(2) -0.002(2) 0.004(2) C4 0.024(3) 0.028(3) 0.036(3) 0.008(2) 0.001(2) 0.004(2) C5 0.024(3) 0.028(3) 0.031(3) 0.004(2) -0.001(2) 0.003(2) C6 0.034(3) 0.030(3) 0.043(4) 0.005(3) -0.003(2) -0.004(2) C7 0.038(3) 0.024(3) 0.045(4) 0.007(3) -0.003(3) -0.006(2) C8 0.024(2) 0.025(3) 0.034(3) -0.000(2) -0.001(2) 0.0027(19) C9 0.025(3) 0.029(3) 0.034(3) 0.001(2) 0.000(2) -0.004(2) C10 0.027(3) 0.024(3) 0.035(3) 0.000(2) -0.000(2) -0.002(2) C11 0.043(3) 0.032(3) 0.034(3) -0.007(2) -0.007(3) -0.008(3) C12 0.043(3) 0.039(3) 0.030(3) -0.000(2) -0.003(2) -0.003(3) C13 0.026(3) 0.037(3) 0.026(3) -0.003(2) -0.001(2) -0.002(2) C14 0.028(3) 0.040(3) 0.025(3) -0.000(2) -0.005(2) 0.003(2) C15 0.027(3) 0.034(3) 0.029(3) 0.003(2) -0.004(2) 0.003(2) C16 0.023(3) 0.034(3) 0.029(3) 0.006(2) -0.003(2) 0.001(2) C17 0.022(3) 0.025(3) 0.043(3) 0.003(2) -0.001(2) 0.001(2) C18 0.020(2) 0.020(3) 0.040(3) -0.005(2) -0.004(2) 0.0002(18) C19 0.025(2) 0.022(3) 0.034(3) -0.001(2) 0.002(2) 0.0039(19) C20 0.019(2) 0.023(3) 0.037(3) 0.001(2) 0.005(2) 0.0004(18) C21 0.029(3) 0.023(3) 0.036(3) 0.006(2) -0.000(2) 0.001(2) C22 0.029(3) 0.065(5) 0.050(4) 0.021(3) 0.014(3) 0.014(3) C23 0.022(3) 0.075(5) 0.034(3) -0.012(3) 0.006(2) 0.016(3) C24 0.040(3) 0.055(4) 0.038(3) 0.020(3) 0.008(3) 0.013(3) C25 0.027(3) 0.035(3) 0.044(3) 0.012(3) 0.003(2) -0.002(2) C26 0.027(3) 0.033(3) 0.036(3) 0.006(2) 0.002(2) 0.002(2) C27 0.030(3) 0.025(3) 0.031(3) -0.000(2) -0.003(2) -0.002(2) C28 0.036(3) 0.036(3) 0.032(3) 0.006(2) -0.002(2) 0.001(2) C29 0.033(3) 0.040(3) 0.028(3) 0.004(2) -0.007(2) -0.011(2) C30 0.045(3) 0.031(3) 0.026(3) -0.002(2) -0.004(2) -0.001(2) C31 0.036(3) 0.036(3) 0.030(3) -0.005(2) -0.004(2) 0.006(2) C32 0.036(3) 0.031(3) 0.037(3) -0.004(2) -0.005(2) -0.003(2) C33 0.036(3) 0.036(3) 0.024(3) 0.001(2) -0.005(2) 0.002(2) C34 0.030(3) 0.047(4) 0.027(3) -0.002(3) -0.006(2) -0.005(2) C35 0.041(3) 0.031(3) 0.034(3) 0.002(2) -0.009(2) -0.002(2) C36 0.039(3) 0.042(3) 0.028(3) 0.011(2) -0.000(2) -0.006(3) C37 0.030(3) 0.043(3) 0.040(3) 0.006(3) 0.005(2) -0.002(2) C38 0.036(3) 0.040(3) 0.029(3) 0.003(2) -0.002(2) -0.000(2) C39 0.023(2) 0.021(3) 0.031(3) 0.003(2) 0.000(2) -0.0004(19) C40 0.026(3) 0.027(3) 0.031(3) 0.004(2) 0.002(2) 0.000(2) C41 0.026(3) 0.022(3) 0.032(3) 0.006(2) -0.001(2) 0.000(2) C42 0.032(3) 0.023(3) 0.030(3) 0.003(2) -0.001(2) -0.000(2) C43 0.026(3) 0.025(3) 0.024(3) 0.003(2) -0.002(2) -0.002(2) C44 0.026(3) 0.028(3) 0.033(3) 0.000(2) 0.003(2) 0.002(2) C45 0.051(4) 0.047(4) 0.043(4) 0.002(3) -0.004(3) -0.011(3) C46 0.038(4) 0.060(5) 0.084(6) -0.006(4) 0.008(4) 0.016(3) C47 0.054(5) 0.079(6) 0.057(5) -0.010(4) -0.001(4) 0.012(4) C48 0.074(6) 0.043(4) 0.068(5) -0.001(4) -0.013(4) 0.015(4) C49 0.046(2) 0.111(4) 0.070(3) 0.017(3) -0.011(2) -0.020(2) C50 0.047(2) 0.112(4) 0.070(3) 0.018(3) -0.011(2) -0.020(2) C51 0.048(2) 0.112(4) 0.071(3) 0.016(3) -0.011(2) -0.020(2) C52 0.047(2) 0.112(4) 0.070(3) 0.018(3) -0.011(2) -0.020(2) C53 0.042(4) 0.052(4) 0.042(4) 0.016(3) -0.012(3) -0.011(3) C54 0.071(6) 0.075(6) 0.062(5) 0.022(4) -0.036(4) -0.032(4) C55 0.033(4) 0.106(7) 0.074(6) 0.031(5) -0.009(4) 0.012(4) C56 0.048(4) 0.063(5) 0.042(4) 0.013(3) -0.014(3) -0.004(3) C57 0.035(3) 0.075(5) 0.048(4) 0.020(4) 0.004(3) -0.006(3) C58 0.063(6) 0.113(9) 0.077(7) 0.030(6) -0.010(5) -0.039(6) C59 0.045(5) 0.109(9) 0.14(1) 0.046(7) 0.036(6) 0.026(5) C60 0.047(5) 0.223(16) 0.073(7) 0.070(8) -0.005(4) -0.028(7) C61 0.025(3) 0.033(3) 0.039(3) 0.006(2) -0.003(2) -0.003(2) C62 0.036(3) 0.039(4) 0.070(5) 0.006(3) -0.019(3) 0.005(3) C63 0.040(3) 0.036(3) 0.050(4) 0.004(3) -0.014(3) -0.006(3) C64 0.038(4) 0.098(7) 0.045(4) 0.013(4) 0.001(3) -0.026(4) C65 0.028(3) 0.029(3) 0.037(3) -0.003(2) 0.001(2) 0.007(2) C66 0.038(4) 0.029(3) 0.105(6) 0.004(4) 0.024(4) 0.002(3) C67 0.056(4) 0.048(4) 0.071(5) 0.020(4) 0.016(4) 0.027(3) C68 0.066(5) 0.060(5) 0.051(4) -0.016(4) 0.004(4) 0.022(4) C70 0.131(5) 0.226(9) 0.230(9) -0.036(6) 0.038(5) -0.018(5) C71 0.119(6) 0.149(7) 0.145(6) 0.023(5) -0.012(4) -0.033(4) Cl1 0.131(5) 0.226(9) 0.230(9) -0.036(6) 0.038(5) -0.018(5) Cl2 0.131(5) 0.227(9) 0.230(9) -0.037(6) 0.038(5) -0.018(5) Cl3 0.119(6) 0.149(7) 0.145(6) 0.023(5) -0.012(4) -0.033(4) Cl4 0.119(6) 0.148(7) 0.144(6) 0.023(5) -0.012(4) -0.034(4) C690 0.029(7) 0.15(4) 0.10(3) 0.05(3) 0.010(9) 0.02(1) C691 0.062(19) 0.12(4) 0.06(3) 0.02(3) 0.017(18) 0.05(2) _refine_ls_extinction_method None 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 . O1 . 2.166(4) yes Zn1 . N1 . 2.050(4) yes Zn1 . N2 . 2.058(5) yes Zn1 . N3 . 2.063(4) yes Zn1 . N4 . 2.062(4) yes I1 . C25 . 2.096(6) yes O1 . C690 . 1.42(3) yes O1 . C691 . 1.46(5) yes N1 . C3 . 1.374(7) yes N1 . C20 . 1.366(7) yes N2 . C15 . 1.375(7) yes N2 . C18 . 1.375(7) yes N3 . C10 . 1.395(7) yes N3 . C13 . 1.371(8) yes N4 . C5 . 1.361(7) yes N4 . C8 . 1.388(7) yes C1 . C2 . 1.334(9) yes C1 . C20 . 1.428(8) yes C1 . H11 . 1.000 no C2 . C3 . 1.466(8) yes C2 . H21 . 1.000 no C3 . C4 . 1.380(8) yes C4 . C5 . 1.422(8) yes C4 . C21 . 1.515(8) yes C5 . C6 . 1.444(8) yes C6 . C7 . 1.334(9) yes C6 . H61 . 1.000 no C7 . C8 . 1.444(8) yes C7 . H71 . 1.000 no C8 . C9 . 1.398(8) yes C9 . C10 . 1.399(8) yes C9 . C27 . 1.522(7) yes C10 . C11 . 1.414(8) yes C11 . C12 . 1.378(9) yes C11 . H111 . 1.000 no C12 . C13 . 1.441(8) yes C12 . H121 . 1.000 no C13 . C14 . 1.394(8) yes C14 . C15 . 1.422(8) yes C14 . C33 . 1.502(8) yes C15 . C16 . 1.448(8) yes C16 . C17 . 1.339(8) yes C16 . H161 . 1.000 no C17 . C18 . 1.433(8) yes C17 . H171 . 1.000 no C18 . C19 . 1.399(8) yes C19 . C20 . 1.406(8) yes C19 . C39 . 1.508(7) yes C21 . C22 . 1.384(9) yes C21 . C26 . 1.399(8) yes C22 . C23 . 1.33(1) yes C22 . H221 . 1.000 no C23 . C24 . 1.410(9) yes C23 . H231 . 1.000 no C24 . C25 . 1.397(9) yes C24 . H241 . 1.000 no C25 . C26 . 1.374(8) yes C26 . H261 . 1.000 no C27 . C28 . 1.375(8) yes C27 . C32 . 1.396(8) yes C28 . C29 . 1.408(8) yes C28 . H281 . 1.000 no C29 . C30 . 1.373(9) yes C29 . C49 . 1.55(1) yes C30 . C31 . 1.408(9) yes C30 . H301 . 1.000 no C31 . C32 . 1.384(8) yes C31 . C45 . 1.54(1) yes C32 . H321 . 1.000 no C33 . C34 . 1.402(8) yes C33 . C38 . 1.391(9) yes C34 . C35 . 1.395(9) yes C34 . H341 . 1.000 no C35 . C36 . 1.404(9) yes C35 . C53 . 1.547(8) yes C36 . C37 . 1.412(9) yes C36 . H361 . 1.000 no C37 . C38 . 1.385(9) yes C37 . C57 . 1.560(9) yes C38 . H381 . 1.000 no C39 . C40 . 1.392(7) yes C39 . C44 . 1.384(7) yes C40 . C41 . 1.409(8) yes C40 . H401 . 1.000 no C41 . C42 . 1.406(8) yes C41 . C65 . 1.536(7) yes C42 . C43 . 1.397(8) yes C42 . H421 . 1.000 no C43 . C44 . 1.398(7) yes C43 . C61 . 1.533(7) yes C44 . H441 . 1.000 no C45 . C46 . 1.564(11) yes C45 . C47 . 1.508(11) yes C45 . C48 . 1.532(12) yes C46 . H461 . 1.000 no C46 . H462 . 1.000 no C46 . H463 . 1.000 no C47 . H471 . 1.000 no C47 . H472 . 1.000 no C47 . H473 . 1.000 no C48 . H481 . 1.000 no C48 . H482 . 1.000 no C48 . H483 . 1.000 no C49 . C50 . 1.484(15) yes C49 . C51 . 1.547(15) yes C49 . C52 . 1.479(14) yes C50 . H501 . 1.000 no C50 . H502 . 1.000 no C50 . H503 . 1.000 no C51 . H511 . 1.000 no C51 . H512 . 1.000 no C51 . H513 . 1.000 no C52 . H521 . 1.000 no C52 . H522 . 1.000 no C52 . H523 . 1.000 no C53 . C54 . 1.554(11) yes C53 . C55 . 1.480(12) yes C53 . C56 . 1.53(1) yes C54 . H541 . 1.000 no C54 . H542 . 1.000 no C54 . H543 . 1.000 no C55 . H551 . 1.000 no C55 . H552 . 1.000 no C55 . H553 . 1.000 no C56 . H561 . 1.000 no C56 . H562 . 1.000 no C56 . H563 . 1.000 no C57 . C58 . 1.533(13) yes C57 . C59 . 1.520(13) yes C57 . C60 . 1.464(13) yes C58 . H581 . 1.000 no C58 . H582 . 1.000 no C58 . H583 . 1.000 no C59 . H591 . 1.000 no C59 . H592 . 1.000 no C59 . H593 . 1.000 no C60 . H601 . 1.000 no C60 . H602 . 1.000 no C60 . H603 . 1.000 no C61 . C62 . 1.523(9) yes C61 . C63 . 1.539(8) yes C61 . C64 . 1.559(9) yes C62 . H621 . 1.000 no C62 . H622 . 1.000 no C62 . H623 . 1.000 no C63 . H631 . 1.000 no C63 . H632 . 1.000 no C63 . H633 . 1.000 no C64 . H641 . 1.000 no C64 . H642 . 1.000 no C64 . H643 . 1.000 no C65 . C66 . 1.521(9) yes C65 . C67 . 1.52(1) yes C65 . C68 . 1.53(1) yes C66 . H661 . 1.000 no C66 . H662 . 1.000 no C66 . H663 . 1.000 no C67 . H671 . 1.000 no C67 . H672 . 1.000 no C67 . H673 . 1.000 no C68 . H681 . 1.000 no C68 . H682 . 1.000 no C68 . H683 . 1.000 no C70 . Cl1 . 1.774(9) yes C70 . Cl2 . 1.771(9) yes C70 . H701 . 1.000 no C70 . H702 . 1.000 no C71 . Cl3 . 1.76(1) yes C71 . Cl4 . 1.77(1) yes C71 . H711 . 1.000 no C71 . H712 . 1.000 no C690 . C691 . 0.83(4) yes C690 . H6901 . 1.000 no C690 . H6902 . 1.000 no C690 . H6903 . 1.000 no C690 . H6913 . 0.822 no C691 . H6901 . 1.201 no C691 . H6902 . 0.857 no C691 . H6911 . 1.000 no C691 . H6912 . 1.000 no C691 . H6913 . 1.000 no H6901 . H6911 . 0.713 no H6902 . H6913 . 0.383 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 O1 . Zn1 . N1 . 97.80(19) yes O1 . Zn1 . N2 . 96.24(19) yes N1 . Zn1 . N2 . 89.45(19) yes O1 . Zn1 . N3 . 97.11(19) yes N1 . Zn1 . N3 . 165.08(18) yes N2 . Zn1 . N3 . 88.30(18) yes O1 . Zn1 . N4 . 98.88(19) yes N1 . Zn1 . N4 . 88.95(18) yes N2 . Zn1 . N4 . 164.87(18) yes N3 . Zn1 . N4 . 89.39(18) yes Zn1 . O1 . C690 . 118.5(15) yes Zn1 . O1 . C691 . 121.2(23) yes C690 . O1 . C691 . 33.5(16) yes Zn1 . N1 . C3 . 125.2(4) yes Zn1 . N1 . C20 . 126.4(4) yes C3 . N1 . C20 . 107.2(4) yes Zn1 . N2 . C15 . 127.0(4) yes Zn1 . N2 . C18 . 126.4(4) yes C15 . N2 . C18 . 106.1(5) yes Zn1 . N3 . C10 . 126.9(4) yes Zn1 . N3 . C13 . 126.6(4) yes C10 . N3 . C13 . 106.0(4) yes Zn1 . N4 . C5 . 126.9(3) yes Zn1 . N4 . C8 . 126.8(4) yes C5 . N4 . C8 . 106.0(4) yes C2 . C1 . C20 . 108.3(5) yes C2 . C1 . H11 . 125.837 no C20 . C1 . H11 . 125.837 no C1 . C2 . C3 . 106.7(5) yes C1 . C2 . H21 . 126.673 no C3 . C2 . H21 . 126.673 no N1 . C3 . C2 . 108.4(5) yes N1 . C3 . C4 . 126.3(5) yes C2 . C3 . C4 . 125.3(5) yes C3 . C4 . C5 . 125.8(5) yes C3 . C4 . C21 . 117.2(5) yes C5 . C4 . C21 . 116.9(5) yes N4 . C5 . C4 . 123.9(5) yes N4 . C5 . C6 . 110.6(5) yes C4 . C5 . C6 . 125.4(5) yes C5 . C6 . C7 . 106.5(5) yes C5 . C6 . H61 . 126.759 no C7 . C6 . H61 . 126.759 no C6 . C7 . C8 . 108.2(5) yes C6 . C7 . H71 . 125.880 no C8 . C7 . H71 . 125.880 no N4 . C8 . C7 . 108.7(5) yes N4 . C8 . C9 . 125.0(5) yes C7 . C8 . C9 . 126.3(5) yes C8 . C9 . C10 . 126.9(5) yes C8 . C9 . C27 . 116.1(5) yes C10 . C9 . C27 . 116.9(5) yes N3 . C10 . C9 . 124.5(5) yes N3 . C10 . C11 . 110.3(5) yes C9 . C10 . C11 . 125.2(5) yes C10 . C11 . C12 . 107.1(5) yes C10 . C11 . H111 . 126.466 no C12 . C11 . H111 . 126.467 no C11 . C12 . C13 . 106.8(5) yes C11 . C12 . H121 . 126.605 no C13 . C12 . H121 . 126.605 no N3 . C13 . C12 . 109.9(5) yes N3 . C13 . C14 . 125.2(5) yes C12 . C13 . C14 . 124.9(6) yes C13 . C14 . C15 . 125.6(6) yes C13 . C14 . C33 . 119.3(5) yes C15 . C14 . C33 . 115.1(5) yes N2 . C15 . C14 . 124.3(5) yes N2 . C15 . C16 . 109.7(5) yes C14 . C15 . C16 . 125.9(5) yes C15 . C16 . C17 . 106.5(5) yes C15 . C16 . H161 . 126.753 no C17 . C16 . H161 . 126.752 no C16 . C17 . C18 . 108.2(5) yes C16 . C17 . H171 . 125.896 no C18 . C17 . H171 . 125.896 no N2 . C18 . C17 . 109.4(5) yes N2 . C18 . C19 . 125.3(5) yes C17 . C18 . C19 . 125.1(5) yes C18 . C19 . C20 . 125.7(5) yes C18 . C19 . C39 . 117.9(5) yes C20 . C19 . C39 . 116.1(5) yes N1 . C20 . C1 . 109.5(5) yes N1 . C20 . C19 . 125.4(5) yes C1 . C20 . C19 . 125.1(5) yes C4 . C21 . C22 . 121.2(5) yes C4 . C21 . C26 . 119.2(5) yes C22 . C21 . C26 . 119.5(5) yes C21 . C22 . C23 . 118.8(6) yes C21 . C22 . H221 . 120.607 no C23 . C22 . H221 . 120.608 no C22 . C23 . C24 . 125.0(6) yes C22 . C23 . H231 . 117.488 no C24 . C23 . H231 . 117.488 no C23 . C24 . C25 . 114.5(6) yes C23 . C24 . H241 . 122.736 no C25 . C24 . H241 . 122.735 no I1 . C25 . C24 . 119.3(4) yes I1 . C25 . C26 . 118.7(4) yes C24 . C25 . C26 . 122.0(5) yes C21 . C26 . C25 . 119.7(5) yes C21 . C26 . H261 . 120.147 no C25 . C26 . H261 . 120.147 no C9 . C27 . C28 . 120.3(5) yes C9 . C27 . C32 . 119.1(5) yes C28 . C27 . C32 . 120.6(5) yes C27 . C28 . C29 . 120.7(5) yes C27 . C28 . H281 . 119.662 no C29 . C28 . H281 . 119.662 no C28 . C29 . C30 . 118.1(5) yes C28 . C29 . C49 . 119.5(7) yes C30 . C29 . C49 . 122.4(6) yes C29 . C30 . C31 . 122.1(5) yes C29 . C30 . H301 . 118.966 no C31 . C30 . H301 . 118.965 no C30 . C31 . C32 . 118.8(5) yes C30 . C31 . C45 . 117.8(5) yes C32 . C31 . C45 . 123.3(5) yes C27 . C32 . C31 . 119.8(5) yes C27 . C32 . H321 . 120.122 no C31 . C32 . H321 . 120.122 no C14 . C33 . C34 . 121.0(5) yes C14 . C33 . C38 . 119.5(5) yes C34 . C33 . C38 . 119.5(6) yes C33 . C34 . C35 . 120.8(6) yes C33 . C34 . H341 . 119.613 no C35 . C34 . H341 . 119.613 no C34 . C35 . C36 . 118.5(5) yes C34 . C35 . C53 . 119.1(6) yes C36 . C35 . C53 . 122.5(6) yes C35 . C36 . C37 . 121.4(5) yes C35 . C36 . H361 . 119.282 no C37 . C36 . H361 . 119.282 no C36 . C37 . C38 . 118.3(5) yes C36 . C37 . C57 . 121.7(6) yes C38 . C37 . C57 . 120.0(6) yes C33 . C38 . C37 . 121.5(5) yes C33 . C38 . H381 . 119.257 no C37 . C38 . H381 . 119.257 no C19 . C39 . C40 . 121.7(5) yes C19 . C39 . C44 . 118.2(5) yes C40 . C39 . C44 . 120.0(5) yes C39 . C40 . C41 . 120.7(5) yes C39 . C40 . H401 . 119.625 no C41 . C40 . H401 . 119.625 no C40 . C41 . C42 . 117.4(5) yes C40 . C41 . C65 . 120.9(5) yes C42 . C41 . C65 . 121.7(5) yes C41 . C42 . C43 . 122.8(5) yes C41 . C42 . H421 . 118.604 no C43 . C42 . H421 . 118.604 no C42 . C43 . C44 . 117.5(5) yes C42 . C43 . C61 . 123.3(5) yes C44 . C43 . C61 . 119.2(5) yes C39 . C44 . C43 . 121.6(5) yes C39 . C44 . H441 . 119.217 no C43 . C44 . H441 . 119.217 no C31 . C45 . C46 . 109.7(6) yes C31 . C45 . C47 . 110.9(6) yes C46 . C45 . C47 . 109.5(7) yes C31 . C45 . C48 . 108.4(6) yes C46 . C45 . C48 . 107.8(7) yes C47 . C45 . C48 . 110.4(7) yes C45 . C46 . H461 . 109.467 no C45 . C46 . H462 . 109.466 no H461 . C46 . H462 . 109.475 no C45 . C46 . H463 . 109.467 no H461 . C46 . H463 . 109.476 no H462 . C46 . H463 . 109.476 no C45 . C47 . H471 . 109.467 no C45 . C47 . H472 . 109.466 no H471 . C47 . H472 . 109.475 no C45 . C47 . H473 . 109.467 no H471 . C47 . H473 . 109.476 no H472 . C47 . H473 . 109.476 no C45 . C48 . H481 . 109.466 no C45 . C48 . H482 . 109.466 no H481 . C48 . H482 . 109.476 no C45 . C48 . H483 . 109.467 no H481 . C48 . H483 . 109.476 no H482 . C48 . H483 . 109.476 no C29 . C49 . C50 . 110.3(7) yes C29 . C49 . C51 . 110.2(8) yes C50 . C49 . C51 . 106.5(8) yes C29 . C49 . C52 . 109.1(7) yes C50 . C49 . C52 . 113.4(9) yes C51 . C49 . C52 . 107.2(8) yes C49 . C50 . H501 . 109.466 no C49 . C50 . H502 . 109.470 no H501 . C50 . H502 . 109.476 no C49 . C50 . H503 . 109.463 no H501 . C50 . H503 . 109.476 no H502 . C50 . H503 . 109.476 no C49 . C51 . H511 . 109.465 no C49 . C51 . H512 . 109.466 no H511 . C51 . H512 . 109.474 no C49 . C51 . H513 . 109.470 no H511 . C51 . H513 . 109.476 no H512 . C51 . H513 . 109.476 no C49 . C52 . H521 . 109.467 no C49 . C52 . H522 . 109.469 no H521 . C52 . H522 . 109.476 no C49 . C52 . H523 . 109.463 no H521 . C52 . H523 . 109.477 no H522 . C52 . H523 . 109.476 no C35 . C53 . C54 . 106.7(6) yes C35 . C53 . C55 . 109.6(6) yes C54 . C53 . C55 . 111.1(7) yes C35 . C53 . C56 . 112.5(6) yes C54 . C53 . C56 . 106.6(6) yes C55 . C53 . C56 . 110.3(7) yes C53 . C54 . H541 . 109.467 no C53 . C54 . H542 . 109.467 no H541 . C54 . H542 . 109.476 no C53 . C54 . H543 . 109.467 no H541 . C54 . H543 . 109.476 no H542 . C54 . H543 . 109.476 no C53 . C55 . H551 . 109.467 no C53 . C55 . H552 . 109.467 no H551 . C55 . H552 . 109.476 no C53 . C55 . H553 . 109.467 no H551 . C55 . H553 . 109.476 no H552 . C55 . H553 . 109.476 no C53 . C56 . H561 . 109.467 no C53 . C56 . H562 . 109.467 no H561 . C56 . H562 . 109.476 no C53 . C56 . H563 . 109.467 no H561 . C56 . H563 . 109.476 no H562 . C56 . H563 . 109.476 no C37 . C57 . C58 . 108.3(6) yes C37 . C57 . C59 . 108.3(7) yes C58 . C57 . C59 . 106.0(8) yes C37 . C57 . C60 . 113.6(6) yes C58 . C57 . C60 . 107.9(9) yes C59 . C57 . C60 . 112.5(9) yes C57 . C58 . H581 . 109.467 no C57 . C58 . H582 . 109.467 no H581 . C58 . H582 . 109.476 no C57 . C58 . H583 . 109.466 no H581 . C58 . H583 . 109.475 no H582 . C58 . H583 . 109.476 no C57 . C59 . H591 . 109.467 no C57 . C59 . H592 . 109.466 no H591 . C59 . H592 . 109.475 no C57 . C59 . H593 . 109.467 no H591 . C59 . H593 . 109.476 no H592 . C59 . H593 . 109.475 no C57 . C60 . H601 . 109.467 no C57 . C60 . H602 . 109.466 no H601 . C60 . H602 . 109.476 no C57 . C60 . H603 . 109.467 no H601 . C60 . H603 . 109.476 no H602 . C60 . H603 . 109.476 no C43 . C61 . C62 . 110.8(5) yes C43 . C61 . C63 . 112.1(5) yes C62 . C61 . C63 . 107.9(5) yes C43 . C61 . C64 . 108.1(5) yes C62 . C61 . C64 . 110.7(6) yes C63 . C61 . C64 . 107.1(5) yes C61 . C62 . H621 . 109.467 no C61 . C62 . H622 . 109.467 no H621 . C62 . H622 . 109.476 no C61 . C62 . H623 . 109.467 no H621 . C62 . H623 . 109.476 no H622 . C62 . H623 . 109.476 no C61 . C63 . H631 . 109.467 no C61 . C63 . H632 . 109.466 no H631 . C63 . H632 . 109.476 no C61 . C63 . H633 . 109.467 no H631 . C63 . H633 . 109.476 no H632 . C63 . H633 . 109.476 no C61 . C64 . H641 . 109.467 no C61 . C64 . H642 . 109.467 no H641 . C64 . H642 . 109.476 no C61 . C64 . H643 . 109.467 no H641 . C64 . H643 . 109.476 no H642 . C64 . H643 . 109.476 no C41 . C65 . C66 . 111.5(5) yes C41 . C65 . C67 . 108.1(5) yes C66 . C65 . C67 . 109.6(6) yes C41 . C65 . C68 . 112.3(5) yes C66 . C65 . C68 . 108.4(6) yes C67 . C65 . C68 . 106.8(6) yes C65 . C66 . H661 . 109.467 no C65 . C66 . H662 . 109.467 no H661 . C66 . H662 . 109.476 no C65 . C66 . H663 . 109.466 no H661 . C66 . H663 . 109.476 no H662 . C66 . H663 . 109.476 no C65 . C67 . H671 . 109.467 no C65 . C67 . H672 . 109.467 no H671 . C67 . H672 . 109.476 no C65 . C67 . H673 . 109.467 no H671 . C67 . H673 . 109.475 no H672 . C67 . H673 . 109.476 no C65 . C68 . H681 . 109.466 no C65 . C68 . H682 . 109.467 no H681 . C68 . H682 . 109.476 no C65 . C68 . H683 . 109.466 no H681 . C68 . H683 . 109.476 no H682 . C68 . H683 . 109.476 no Cl1 . C70 . Cl2 . 114.4(7) yes Cl1 . C70 . H701 . 108.228 no Cl2 . C70 . H701 . 108.228 no Cl1 . C70 . H702 . 108.235 no Cl2 . C70 . H702 . 108.235 no H701 . C70 . H702 . 109.467 no Cl3 . C71 . Cl4 . 115.8(11) yes Cl3 . C71 . H711 . 107.880 no Cl4 . C71 . H711 . 107.880 no Cl3 . C71 . H712 . 107.881 no Cl4 . C71 . H712 . 107.880 no H711 . C71 . H712 . 109.467 no O1 . C690 . C691 . 76.3(40) yes O1 . C690 . H6901 . 109.456 no C691 . C690 . H6901 . 81.367 no O1 . C690 . H6902 . 109.451 no C691 . C690 . H6902 . 54.880 no H6901 . C690 . H6902 . 109.450 no O1 . C690 . H6903 . 109.486 no C691 . C690 . H6903 . 164.025 no H6901 . C690 . H6903 . 109.495 no H6902 . C690 . H6903 . 109.489 no O1 . C690 . H6913 . 127.908 no C691 . C690 . H6913 . 74.408 no H6901 . C690 . H6913 . 107.509 no H6902 . C690 . H6913 . 21.576 no H6903 . C690 . H6913 . 90.837 no O1 . C691 . C690 . 70.2(45) yes O1 . C691 . H6901 . 96.046 no C690 . C691 . H6901 . 55.451 no O1 . C691 . H6902 . 115.429 no C690 . C691 . H6902 . 72.654 no H6901 . C691 . H6902 . 103.803 no O1 . C691 . H6911 . 109.482 no C690 . C691 . H6911 . 91.742 no H6901 . C691 . H6911 . 36.365 no H6902 . C691 . H6911 . 122.579 no O1 . C691 . H6912 . 109.445 no C690 . C691 . H6912 . 156.825 no H6901 . C691 . H6912 . 144.383 no H6902 . C691 . H6912 . 87.625 no H6911 . C691 . H6912 . 109.450 no O1 . C691 . H6913 . 109.488 no C690 . C691 . H6913 . 52.409 no H6901 . C691 . H6913 . 83.563 no H6902 . C691 . H6913 . 22.153 no H6911 . C691 . H6913 . 109.505 no H6912 . C691 . H6913 . 109.457 no C690 . H6901 . C691 . 43.182 no C690 . H6901 . H6911 . 99.395 no C691 . H6901 . H6911 . 56.301 no C690 . H6902 . C691 . 52.467 no C690 . H6902 . H6913 . 52.112 no C691 . H6902 . H6913 . 100.355 no C691 . H6911 . H6901 . 87.335 no C690 . H6913 . C691 . 53.182 no C690 . H6913 . H6902 . 106.312 no C691 . H6913 . H6902 . 57.492 no #===END ################################ ## denoted 2 in text ## ################################ data_js0410 _database_code_depnum_ccdc_archive 'CCDC 288532' _audit_creation_date 04-10-13 _audit_creation_method CRYSTALS_ver_12.20 #**************************************************************************** #========================================================================== _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point ? # choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' _refine_ls_matrix_type full # choose from 'heavy, direct, difmap, geom' _atom_sites_solution_primary direct # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' _refine_ls_hydrogen_treatment noref #**************************************************************************** # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al 2003) ; _computing_publication_material ; CRYSTALS (Watkin et al 2003) ; _computing_molecular_graphics ; CAMERON (Watkin et al 1996) ; #============================================================= _cell_length_a 10.3474(2) _cell_angle_alpha 90 _cell_length_b 12.5764(2) _cell_angle_beta 90 _cell_length_c 20.7829(3) _cell_angle_gamma 90 _cell_volume 2704.54(8) _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z x+1/2,-y+1/2,-z -x,y+1/2,-z+1/2 -x+1/2,-y,z+1/2 # choose from: rm (reference molecule of # known chirality), ad (anomolous # dispersion - ie. Flack param), rmad # (both rm and ad), syn (known from # synthetic pathway), unk (unknown) # or . (not applicable). _chemical_absolute_configuration unk 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 ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B '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_IV_Table_2.2B 'B ' 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403 -0.1932 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B _cell_formula_units_Z 4 _chemical_formula_sum ' C24 H39 B3 O6 ' _chemical_formula_moiety ' C24 H39 B3 O6 ' _chemical_compound_source ; ? ; _chemical_formula_weight 456.00 _cell_measurement_reflns_used 21362 _cell_measurement_theta_min 1 _cell_measurement_theta_max 26 _cell_measurement_temperature 180 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' white ' _exptl_crystal_size_min 0.12 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_max 0.28 _exptl_crystal_density_diffrn 1.120 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 984 _exptl_absorpt_coefficient_mu 0.076 _diffrn_measurement_device_type ; Nonius Kappa CCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_data_reduction ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_structure_solution ; SIR92 (Altomare et al, 1994) ; _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.877 _exptl_absorpt_correction_T_max 0.992 _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements Sortav (Blessing 1995) ; _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 180 _diffrn_reflns_number 23365 _reflns_number_total 3111 _diffrn_reflns_av_R_equivalents 0.05 # Number of reflections with Friedels Law is 3111 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 2769 _diffrn_reflns_theta_min 2.199 _diffrn_reflns_theta_max 26.383 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.383 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _reflns_limit_h_min 0 _reflns_limit_h_max 12 _reflns_limit_k_min 0 _reflns_limit_k_max 15 _reflns_limit_l_min 0 _reflns_limit_l_max 25 _refine_diff_density_min -0.14 _refine_diff_density_max 0.15 _refine_ls_number_reflns 1832 _refine_ls_number_restraints 0 _refine_ls_number_parameters 298 #_refine_ls_R_factor_ref 0.0389 _refine_ls_wR_factor_ref 0.0457 _refine_ls_goodness_of_fit_ref 0.8566 #_reflns_number_all 3096 _refine_ls_R_factor_all 0.0731 _refine_ls_wR_factor_all 0.0531 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>3.00u(I) _reflns_number_gt 1832 _refine_ls_R_factor_gt 0.0389 _refine_ls_wR_factor_gt 0.0457 _refine_ls_shift/su_max 0.007103 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 2.21 0.842 1.91 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 ## -------------------REFERENCES ----------------------## ## Insert your own references - in alphabetic order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution of crystal structures by direct methods. J. Appl. Cryst. (27), 435-435 Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K., Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Nonius BV, COLLECT Software, 1997-2001) Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994), Acta Cryst, A50, 411-437 Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 # Replace trailing . with the number of unfound # hydrogen atoms attaced to relavent atom 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 C1 C 0.3979(3) -0.2171(3) 0.57666(17) 0.0411 1.0000 Uani . . . . . . C2 C 0.3875(3) -0.2017(3) 0.65145(17) 0.0415 1.0000 Uani . . . . . . O3 O 0.5189(2) -0.1668(2) 0.66808(10) 0.0427 1.0000 Uani . . . . . . B4 B 0.5710(3) -0.1245(3) 0.61440(16) 0.0298 1.0000 Uani . . . . . . O5 O 0.5003(2) -0.1417(2) 0.56012(11) 0.0424 1.0000 Uani . . . . . . C6 C 0.7004(3) -0.0604(2) 0.61381(15) 0.0283 1.0000 Uani . . . . . . C7 C 0.7715(3) -0.0435(2) 0.67038(14) 0.0296 1.0000 Uani . . . . . . C8 C 0.8867(3) 0.0146(2) 0.67063(14) 0.0288 1.0000 Uani . . . . . . B9 B 0.9626(3) 0.0321(3) 0.73447(16) 0.0300 1.0000 Uani . . . . . . O10 O 0.9152(2) -0.00050(19) 0.79235(9) 0.0342 1.0000 Uani . . . . . . C11 C 1.0186(3) 0.0144(3) 0.83947(13) 0.0336 1.0000 Uani . . . . . . C12 C 1.1018(3) 0.1018(3) 0.80653(15) 0.0395 1.0000 Uani . . . . . . O13 O 1.0794(2) 0.0803(2) 0.73804(10) 0.0394 1.0000 Uani . . . . . . C14 C 1.0549(5) 0.2140(4) 0.81828(19) 0.0595 1.0000 Uani . . . . . . C15 C 1.2459(4) 0.0942(4) 0.82033(19) 0.0633 1.0000 Uani . . . . . . C16 C 1.0855(4) -0.0930(3) 0.84589(18) 0.0540 1.0000 Uani . . . . . . C17 C 0.9576(4) 0.0461(4) 0.90281(15) 0.0484 1.0000 Uani . . . . . . C18 C 0.9279(3) 0.0601(2) 0.61246(14) 0.0305 1.0000 Uani . . . . . . C19 C 0.8579(3) 0.0482(3) 0.55490(13) 0.0287 1.0000 Uani . . . . . . C20 C 0.7457(3) -0.0141(2) 0.55747(14) 0.0295 1.0000 Uani . . . . . . B21 B 0.8938(3) 0.1113(3) 0.49307(15) 0.0288 1.0000 Uani . . . . . . O22 O 1.0063(2) 0.1636(2) 0.48401(11) 0.0441 1.0000 Uani . . . . . . C23 C 0.9841(4) 0.2379(3) 0.43026(15) 0.0379 1.0000 Uani . . . . . . C24 C 0.8727(3) 0.1840(3) 0.39330(15) 0.0364 1.0000 Uani . . . . . . O25 O 0.8076(2) 0.1237(2) 0.44432(11) 0.0401 1.0000 Uani . . . . . . C26 C 0.9157(5) 0.1032(3) 0.34352(18) 0.0565 1.0000 Uani . . . . . . C27 C 0.7758(5) 0.2602(4) 0.3636(2) 0.0740 1.0000 Uani . . . . . . C28 C 1.1091(4) 0.2491(3) 0.3925(2) 0.0542 1.0000 Uani . . . . . . C29 C 0.9498(6) 0.3431(3) 0.4617(2) 0.0680 1.0000 Uani . . . . . . C30 C 0.3598(4) -0.3029(3) 0.68931(18) 0.0535 1.0000 Uani . . . . . . C31 C 0.2982(4) -0.1114(4) 0.6712(3) 0.0767 1.0000 Uani . . . . . . C32 C 0.4467(4) -0.3259(3) 0.55822(19) 0.0562 1.0000 Uani . . . . . . C33 C 0.2777(4) -0.1889(4) 0.5393(2) 0.0702 1.0000 Uani . . . . . . H71 H 0.7384 -0.0742 0.7125 0.0398 1.0000 Uiso . . . . . . H141 H 1.1132 0.2666 0.7960 0.0705 1.0000 Uiso . . . . . . H142 H 1.0563 0.2295 0.8658 0.0705 1.0000 Uiso . . . . . . H143 H 0.9651 0.2228 0.8017 0.0705 1.0000 Uiso . . . . . . H151 H 1.2931 0.1554 0.7977 0.0812 1.0000 Uiso . . . . . . H152 H 1.2619 0.1018 0.8676 0.0812 1.0000 Uiso . . . . . . H153 H 1.2803 0.0265 0.8042 0.0812 1.0000 Uiso . . . . . . H161 H 1.1572 -0.0889 0.8782 0.0664 1.0000 Uiso . . . . . . H162 H 1.0220 -0.1493 0.8606 0.0664 1.0000 Uiso . . . . . . H163 H 1.1222 -0.1161 0.8033 0.0664 1.0000 Uiso . . . . . . H171 H 1.0253 0.0581 0.9362 0.0639 1.0000 Uiso . . . . . . H172 H 0.8950 -0.0087 0.9180 0.0639 1.0000 Uiso . . . . . . H173 H 0.9080 0.1159 0.8969 0.0639 1.0000 Uiso . . . . . . H181 H 1.0114 0.1029 0.6122 0.0376 1.0000 Uiso . . . . . . H201 H 0.6954 -0.0262 0.5159 0.0382 1.0000 Uiso . . . . . . H261 H 0.8391 0.0709 0.3218 0.0718 1.0000 Uiso . . . . . . H262 H 0.9684 0.0451 0.3640 0.0718 1.0000 Uiso . . . . . . H263 H 0.9712 0.1391 0.3098 0.0718 1.0000 Uiso . . . . . . H271 H 0.7063 0.2214 0.3399 0.0916 1.0000 Uiso . . . . . . H272 H 0.7346 0.3064 0.3976 0.0916 1.0000 Uiso . . . . . . H273 H 0.8207 0.3098 0.3318 0.0916 1.0000 Uiso . . . . . . H281 H 1.0984 0.3006 0.3556 0.0727 1.0000 Uiso . . . . . . H282 H 1.1806 0.2781 0.4213 0.0727 1.0000 Uiso . . . . . . H283 H 1.1375 0.1791 0.3752 0.0727 1.0000 Uiso . . . . . . H291 H 0.9342 0.3986 0.4269 0.0846 1.0000 Uiso . . . . . . H292 H 1.0228 0.3682 0.4893 0.0846 1.0000 Uiso . . . . . . H293 H 0.8700 0.3357 0.4877 0.0846 1.0000 Uiso . . . . . . H301 H 0.3563 -0.2875 0.7367 0.0687 1.0000 Uiso . . . . . . H302 H 0.4323 -0.3565 0.6819 0.0687 1.0000 Uiso . . . . . . H303 H 0.2771 -0.3356 0.6753 0.0687 1.0000 Uiso . . . . . . H311 H 0.2953 -0.1044 0.7204 0.0893 1.0000 Uiso . . . . . . H312 H 0.3295 -0.0415 0.6538 0.0893 1.0000 Uiso . . . . . . H313 H 0.2076 -0.1239 0.6562 0.0893 1.0000 Uiso . . . . . . H321 H 0.4533 -0.3353 0.5106 0.0749 1.0000 Uiso . . . . . . H322 H 0.5368 -0.3386 0.5772 0.0749 1.0000 Uiso . . . . . . H323 H 0.3891 -0.3843 0.5760 0.0749 1.0000 Uiso . . . . . . H331 H 0.2932 -0.2020 0.4911 0.0871 1.0000 Uiso . . . . . . H332 H 0.2027 -0.2342 0.5525 0.0871 1.0000 Uiso . . . . . . H333 H 0.2556 -0.1125 0.5449 0.0871 1.0000 Uiso . . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0356(19) 0.051(2) 0.0371(17) 0.0045(16) -0.0068(15) -0.0202(17) C2 0.036(2) 0.049(2) 0.0403(18) -0.0055(16) 0.0041(15) -0.0142(17) O3 0.0424(13) 0.0573(15) 0.0286(11) -0.0003(11) -0.0026(10) -0.0218(12) B4 0.0353(19) 0.0297(18) 0.0244(16) -0.0005(14) -0.0044(16) -0.0004(16) O5 0.0351(13) 0.0575(16) 0.0347(13) 0.0083(12) -0.0067(11) -0.0161(12) C6 0.0333(16) 0.0274(16) 0.0241(14) -0.0026(13) -0.0017(13) -0.0006(14) C7 0.0334(17) 0.0300(16) 0.0253(14) 0.0020(13) 0.0000(13) -0.0027(13) C8 0.0310(16) 0.0306(16) 0.0249(13) -0.0022(13) -0.0035(13) -0.0030(13) B9 0.0286(19) 0.036(2) 0.0249(17) 0.0037(15) 0.0026(14) 0.0004(17) O10 0.0282(11) 0.0473(13) 0.0270(10) 0.0012(9) -0.0054(9) -0.0080(12) C11 0.0267(16) 0.0506(19) 0.0236(14) -0.0007(15) -0.0038(13) 0.0018(15) C12 0.0339(18) 0.060(2) 0.0249(15) -0.0045(15) -0.0029(13) -0.0087(17) O13 0.0359(13) 0.0556(15) 0.0268(11) 0.0033(10) -0.0020(10) -0.0147(12) C14 0.071(3) 0.055(2) 0.053(2) -0.008(2) -0.004(2) -0.017(2) C15 0.0344(19) 0.112(4) 0.044(2) -0.008(2) -0.0053(17) -0.021(2) C16 0.057(2) 0.062(2) 0.0422(19) 0.0079(19) -0.0051(19) 0.014(2) C17 0.042(2) 0.077(3) 0.0257(16) -0.0028(18) -0.0016(14) 0.000(2) C18 0.0300(16) 0.0317(16) 0.0296(14) -0.0006(13) 0.0001(14) -0.0041(14) C19 0.0273(15) 0.0336(16) 0.0251(14) -0.0046(13) 0.0004(13) -0.0005(15) C20 0.0351(16) 0.0282(15) 0.0253(15) -0.0024(13) -0.0064(13) 0.0020(14) B21 0.031(2) 0.0317(19) 0.0240(16) -0.0037(14) -0.0012(14) -0.0013(16) O22 0.0423(14) 0.0572(16) 0.0326(12) 0.0113(12) -0.0086(11) -0.0216(13) C23 0.048(2) 0.0354(18) 0.0305(16) 0.0058(14) 0.0031(16) -0.0072(16) C24 0.044(2) 0.0425(19) 0.0226(14) 0.0093(14) -0.0015(15) -0.0053(16) O25 0.0348(12) 0.0551(15) 0.0305(12) 0.0132(11) -0.0028(10) -0.0105(11) C26 0.074(3) 0.063(3) 0.0324(17) -0.0076(19) 0.002(2) -0.023(2) C27 0.062(3) 0.089(4) 0.070(3) 0.039(3) -0.016(2) 0.006(3) C28 0.048(2) 0.065(3) 0.050(2) 0.004(2) 0.0079(19) -0.0175(19) C29 0.097(4) 0.040(2) 0.067(3) -0.009(2) 0.021(3) -0.011(2) C30 0.055(2) 0.065(3) 0.040(2) 0.0111(18) -0.0031(18) -0.030(2) C31 0.057(3) 0.065(3) 0.108(4) -0.018(3) 0.036(3) -0.011(2) C32 0.058(2) 0.059(2) 0.052(2) -0.023(2) 0.003(2) -0.019(2) C33 0.047(2) 0.089(4) 0.075(3) 0.034(3) -0.024(2) -0.020(2) _refine_ls_extinction_method None 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 C1 . C2 . 1.570(5) yes C1 . O5 . 1.463(4) yes C1 . C32 . 1.508(6) yes C1 . C33 . 1.509(5) yes C2 . O3 . 1.470(4) yes C2 . C30 . 1.523(5) yes C2 . C31 . 1.520(6) yes O3 . B4 . 1.348(4) yes B4 . O5 . 1.362(4) yes B4 . C6 . 1.564(5) yes C6 . C7 . 1.403(4) yes C6 . C20 . 1.389(4) yes C7 . C8 . 1.399(4) yes C7 . H71 . 1.016 no C8 . B9 . 1.557(4) yes C8 . C18 . 1.404(4) yes B9 . O10 . 1.362(4) yes B9 . O13 . 1.354(4) yes O10 . C11 . 1.462(3) yes C11 . C12 . 1.555(5) yes C11 . C16 . 1.524(5) yes C11 . C17 . 1.513(4) yes C12 . O13 . 1.468(4) yes C12 . C14 . 1.512(6) yes C12 . C15 . 1.521(5) yes C14 . H141 . 1.008 no C14 . H142 . 1.006 no C14 . H143 . 0.997 no C15 . H151 . 1.026 no C15 . H152 . 1.000 no C15 . H153 . 0.982 no C16 . H161 . 1.001 no C16 . H162 . 1.014 no C16 . H163 . 1.006 no C17 . H171 . 0.997 no C17 . H172 . 0.997 no C17 . H173 . 1.024 no C18 . C19 . 1.406(4) yes C18 . H181 . 1.018 no C19 . C20 . 1.402(5) yes C19 . B21 . 1.555(4) yes C20 . H201 . 1.020 no B21 . O22 . 1.350(4) yes B21 . O25 . 1.359(4) yes O22 . C23 . 1.474(4) yes C23 . C24 . 1.542(5) yes C23 . C28 . 1.520(5) yes C23 . C29 . 1.518(5) yes C24 . O25 . 1.467(4) yes C24 . C26 . 1.517(5) yes C24 . C27 . 1.518(5) yes C26 . H261 . 0.999 no C26 . H262 . 1.006 no C26 . H263 . 1.013 no C27 . H271 . 0.999 no C27 . H272 . 1.010 no C27 . H273 . 1.021 no C28 . H281 . 1.010 no C28 . H282 . 1.018 no C28 . H283 . 0.995 no C29 . H291 . 1.019 no C29 . H292 . 0.999 no C29 . H293 . 0.991 no C30 . H301 . 1.005 no C30 . H302 . 1.019 no C30 . H303 . 0.994 no C31 . H311 . 1.027 no C31 . H312 . 1.004 no C31 . H313 . 1.001 no C32 . H321 . 0.999 no C32 . H322 . 1.025 no C32 . H323 . 1.015 no C33 . H331 . 1.027 no C33 . H332 . 1.001 no C33 . H333 . 0.994 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 C2 . C1 . O5 . 101.7(3) yes C2 . C1 . C32 . 112.7(3) yes O5 . C1 . C32 . 106.7(3) yes C2 . C1 . C33 . 115.1(4) yes O5 . C1 . C33 . 108.9(3) yes C32 . C1 . C33 . 111.0(4) yes C1 . C2 . O3 . 101.9(3) yes C1 . C2 . C30 . 114.9(3) yes O3 . C2 . C30 . 107.6(3) yes C1 . C2 . C31 . 113.7(4) yes O3 . C2 . C31 . 106.0(3) yes C30 . C2 . C31 . 111.7(3) yes C2 . O3 . B4 . 107.0(3) yes O3 . B4 . O5 . 114.1(3) yes O3 . B4 . C6 . 123.5(3) yes O5 . B4 . C6 . 122.4(3) yes C1 . O5 . B4 . 107.3(2) yes B4 . C6 . C7 . 121.4(3) yes B4 . C6 . C20 . 120.8(3) yes C7 . C6 . C20 . 117.8(3) yes C6 . C7 . C8 . 121.9(3) yes C6 . C7 . H71 . 119.215 no C8 . C7 . H71 . 118.850 no C7 . C8 . B9 . 120.4(3) yes C7 . C8 . C18 . 117.9(3) yes B9 . C8 . C18 . 121.6(3) yes C8 . B9 . O10 . 121.9(3) yes C8 . B9 . O13 . 124.0(3) yes O10 . B9 . O13 . 114.0(3) yes B9 . O10 . C11 . 106.8(2) yes O10 . C11 . C12 . 101.6(2) yes O10 . C11 . C16 . 106.1(3) yes C12 . C11 . C16 . 114.4(3) yes O10 . C11 . C17 . 108.1(2) yes C12 . C11 . C17 . 115.4(3) yes C16 . C11 . C17 . 110.3(3) yes C11 . C12 . O13 . 102.1(2) yes C11 . C12 . C14 . 114.2(3) yes O13 . C12 . C14 . 106.1(3) yes C11 . C12 . C15 . 114.6(3) yes O13 . C12 . C15 . 109.0(3) yes C14 . C12 . C15 . 110.1(3) yes C12 . O13 . B9 . 106.1(2) yes C12 . C14 . H141 . 110.267 no C12 . C14 . H142 . 109.569 no H141 . C14 . H142 . 108.358 no C12 . C14 . H143 . 110.351 no H141 . C14 . H143 . 109.039 no H142 . C14 . H143 . 109.218 no C12 . C15 . H151 . 109.437 no C12 . C15 . H152 . 109.938 no H151 . C15 . H152 . 107.417 no C12 . C15 . H153 . 110.236 no H151 . C15 . H153 . 108.801 no H152 . C15 . H153 . 110.950 no C11 . C16 . H161 . 110.531 no C11 . C16 . H162 . 110.577 no H161 . C16 . H162 . 108.266 no C11 . C16 . H163 . 110.563 no H161 . C16 . H163 . 108.894 no H162 . C16 . H163 . 107.931 no C11 . C17 . H171 . 110.562 no C11 . C17 . H172 . 111.381 no H171 . C17 . H172 . 109.938 no C11 . C17 . H173 . 109.281 no H171 . C17 . H173 . 107.779 no H172 . C17 . H173 . 107.788 no C8 . C18 . C19 . 122.2(3) yes C8 . C18 . H181 . 118.534 no C19 . C18 . H181 . 119.228 no C18 . C19 . C20 . 116.9(3) yes C18 . C19 . B21 . 121.8(3) yes C20 . C19 . B21 . 121.0(3) yes C19 . C20 . C6 . 123.1(3) yes C19 . C20 . H201 . 118.302 no C6 . C20 . H201 . 118.607 no C19 . B21 . O22 . 124.7(3) yes C19 . B21 . O25 . 121.2(3) yes O22 . B21 . O25 . 114.0(3) yes B21 . O22 . C23 . 106.3(2) yes O22 . C23 . C24 . 102.5(2) yes O22 . C23 . C28 . 108.5(3) yes C24 . C23 . C28 . 114.8(3) yes O22 . C23 . C29 . 105.2(3) yes C24 . C23 . C29 . 115.0(3) yes C28 . C23 . C29 . 109.9(3) yes C23 . C24 . O25 . 102.1(2) yes C23 . C24 . C26 . 114.5(3) yes O25 . C24 . C26 . 106.3(3) yes C23 . C24 . C27 . 114.8(3) yes O25 . C24 . C27 . 108.5(3) yes C26 . C24 . C27 . 109.8(3) yes C24 . O25 . B21 . 107.3(2) yes C24 . C26 . H261 . 110.369 no C24 . C26 . H262 . 110.894 no H261 . C26 . H262 . 109.075 no C24 . C26 . H263 . 109.889 no H261 . C26 . H263 . 108.514 no H262 . C26 . H263 . 108.033 no C24 . C27 . H271 . 111.567 no C24 . C27 . H272 . 110.925 no H271 . C27 . H272 . 108.787 no C24 . C27 . H273 . 110.393 no H271 . C27 . H273 . 107.916 no H272 . C27 . H273 . 107.097 no C23 . C28 . H281 . 110.929 no C23 . C28 . H282 . 110.359 no H281 . C28 . H282 . 107.199 no C23 . C28 . H283 . 110.844 no H281 . C28 . H283 . 109.023 no H282 . C28 . H283 . 108.377 no C23 . C29 . H291 . 109.149 no C23 . C29 . H292 . 110.242 no H291 . C29 . H292 . 108.063 no C23 . C29 . H293 . 110.373 no H291 . C29 . H293 . 108.645 no H292 . C29 . H293 . 110.313 no C2 . C30 . H301 . 110.628 no C2 . C30 . H302 . 109.628 no H301 . C30 . H302 . 107.536 no C2 . C30 . H303 . 110.935 no H301 . C30 . H303 . 109.588 no H302 . C30 . H303 . 108.436 no C2 . C31 . H311 . 110.573 no C2 . C31 . H312 . 111.146 no H311 . C31 . H312 . 107.013 no C2 . C31 . H313 . 111.619 no H311 . C31 . H313 . 107.270 no H312 . C31 . H313 . 109.035 no C1 . C32 . H321 . 112.420 no C1 . C32 . H322 . 110.347 no H321 . C32 . H322 . 107.597 no C1 . C32 . H323 . 111.526 no H321 . C32 . H323 . 108.333 no H322 . C32 . H323 . 106.354 no C1 . C33 . H331 . 109.628 no C1 . C33 . H332 . 111.320 no H331 . C33 . H332 . 107.249 no C1 . C33 . H333 . 110.869 no H331 . C33 . H333 . 107.792 no H332 . C33 . H333 . 109.851 no #===END