# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_KF_630_1_1 #TrackingRef 'KF_630_1.cif' _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C46 H51 N1 O6' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'C46 H51 N1 O6' _chemical_formula_weight 713.9 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 11.6871(5) _cell_length_b 12.8055(7) _cell_length_c 14.7108(6) _cell_angle_alpha 94.246(4) _cell_angle_beta 91.367(3) _cell_angle_gamma 113.935(5) _cell_volume 2003.25(18) _cell_formula_units_Z 2 _cell_measurement_reflns_used 8100 _cell_measurement_theta_min 3.79 _cell_measurement_theta_max 66.81 _cell_measurement_temperature 119.8 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 1.1832 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 764 _exptl_absorpt_coefficient_mu 0.616 _exptl_crystal_description ? _exptl_crystal_size_max 0.537 _exptl_crystal_size_mid 0.352 _exptl_crystal_size_min 0.217 _exptl_crystal_size_rad ? _exptl_crystal_colour ? _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET) (compiled Feb 15 2011,09:34:54) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_absorpt_correction_T_min 0.831 _exptl_absorpt_correction_T_max 0.905 _exptl_special_details ? _diffrn_ambient_temperature 119.8 _diffrn_source ? _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'Enhance Ultra (Cu) X-ray Source' _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_monochromator mirror _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Atlas, Gemini ultra' _diffrn_detector ? _diffrn_detector_area_resol_mean 10.3784 _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support ? _diffrn_reflns_number 13567 _diffrn_reflns_theta_min 3.79 _diffrn_reflns_theta_max 66.92 _diffrn_reflns_theta_full 66.5 _diffrn_measured_fraction_theta_max 0.97 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0188 _diffrn_reflns_av_sigmaI/netI 0.0199 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe X-ray _refine_special_details ; ? ; _reflns_number_total 6940 _reflns_number_gt 5820 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0372 _refine_ls_wR_factor_gt 0.1017 _refine_ls_R_factor_all 0.0448 _refine_ls_wR_factor_ref 0.1076 _refine_ls_goodness_of_fit_ref 1.68 _refine_ls_goodness_of_fit_gt 1.74 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 6940 _refine_ls_number_parameters 498 _refine_ls_number_restraints 10 _refine_ls_number_constraints 324 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0016I^2^) _refine_ls_hydrogen_treatment constr _refine_ls_shift/su_max 0.0446 _refine_ls_shift/su_mean 0.0015 _refine_diff_density_max 0.17 _refine_diff_density_min -0.22 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _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 C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 2.31 20.843901 1.02 10.2075 1.5886 0.5687 0.865 51.651199 0.2156 H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.799702 0.003038 N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 12.2126 0.0057 3.1322 9.8933 2.0125 28.997499 1.1663 0.5826 -11.529 O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.4' 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508 _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET) (compiled Feb 15 2011,09:34:54) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET) (compiled Feb 15 2011,09:34:54) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET) (compiled Feb 15 2011,09:34:54) ; _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.41137(11) 0.30217(12) 0.32953(8) Uani 0.0233(4) 2 1 d . . . C2 C 0.38785(11) 0.18394(12) 0.35763(9) Uani 0.0262(5) 2 1 d . . . C3 C 0.48788(11) 0.18948(11) 0.42836(9) Uani 0.0238(4) 2 1 d . . . C4 C 0.46232(12) 0.16566(11) 0.51906(9) Uani 0.0247(5) 2 1 d . . . C5 C 0.56183(12) 0.19259(12) 0.58410(9) Uani 0.0278(5) 2 1 d . . . C6 C 0.68506(12) 0.24238(12) 0.55994(9) Uani 0.0287(5) 2 1 d . . . C7 C 0.71288(12) 0.26164(12) 0.46960(9) Uani 0.0255(5) 2 1 d . . . C8 C 0.84587(12) 0.32237(12) 0.44194(9) Uani 0.0277(5) 2 1 d . . . C9 C 0.86835(11) 0.43867(12) 0.41065(9) Uani 0.0242(5) 2 1 d . . . C10 C 0.83452(11) 0.51399(12) 0.46513(9) Uani 0.0267(5) 2 1 d . . . C11 C 0.85121(12) 0.62030(12) 0.43838(9) Uani 0.0289(5) 2 1 d . . . C12 C 0.89808(12) 0.65082(12) 0.35437(9) Uani 0.0283(5) 2 1 d . . . C13 C 0.92939(11) 0.57675(12) 0.29638(9) Uani 0.0251(5) 2 1 d . . . C14 C 0.96251(12) 0.60601(12) 0.19946(9) Uani 0.0294(5) 2 1 d . . . C15 C 0.85766(12) 0.62800(12) 0.15368(8) Uani 0.0265(5) 2 1 d . . . C16 C 0.87460(13) 0.73841(12) 0.13695(9) Uani 0.0307(5) 2 1 d . . . C17 C 0.77373(13) 0.76238(13) 0.11093(9) Uani 0.0318(5) 2 1 d . . . C18 C 0.65359(13) 0.67630(12) 0.10413(9) Uani 0.0288(5) 2 1 d . . . C19 C 0.63238(12) 0.56377(12) 0.11879(8) Uani 0.0251(5) 2 1 d . . . C20 C 0.50136(12) 0.47113(12) 0.11833(9) Uani 0.0257(5) 2 1 d . . . C21 C 0.46462(11) 0.43990(11) 0.21444(9) Uani 0.0233(4) 2 1 d . . . C22 C 0.46324(12) 0.52286(12) 0.28073(9) Uani 0.0274(5) 2 1 d . . . C23 C 0.43478(12) 0.49674(13) 0.36955(9) Uani 0.0299(5) 2 1 d . . . C24 C 0.41142(11) 0.38784(12) 0.39374(9) Uani 0.0274(5) 2 1 d . . . C25 C 0.61275(12) 0.23061(11) 0.40465(9) Uani 0.0238(5) 2 1 d . . . C26 C 0.91728(11) 0.47221(11) 0.32649(9) Uani 0.0238(4) 2 1 d . . . C27 C 0.73660(12) 0.54036(11) 0.13943(8) Uani 0.0240(5) 2 1 d . . . C28 C 0.43445(11) 0.32923(11) 0.23929(8) Uani 0.0215(4) 2 1 d . . . O29 O 0.63899(8) 0.25003(8) 0.31528(6) Uani 0.0290(3) 2 1 d . . . C30 C 0.60910(19) 0.1503(2) 0.25237(14) Uani 0.0309(9) 2 0.661(4) d . . . C31 C 0.7137(2) 0.1111(2) 0.24896(15) Uani 0.0384(9) 2 0.661(4) d . . . C32 C 0.6795(5) 0.0078(4) 0.1769(3) Uani 0.066(2) 2 0.661(4) d . . . C30' C 0.6818(4) 0.1663(4) 0.2777(4) Uani 0.0309(9) 2 0.216(3) d . . . C31' C 0.5826(5) 0.0729(4) 0.2165(4) Uani 0.0384(9) 2 0.216(3) d . . . C32' C 0.6418(12) 0.0050(11) 0.1583(8) Uani 0.066(2) 2 0.216(3) d . . . C30'' C 0.6650(12) 0.1785(4) 0.2466(7) Uani 0.0309(9) 2 0.123(3) d . . . C31'' C 0.5951(11) 0.0535(4) 0.2582(8) Uani 0.0384(9) 2 0.123(3) d . . . C32'' C 0.620(2) -0.0195(8) 0.1795(12) Uani 0.066(2) 2 0.123(3) d . . . O33 O 0.94805(8) 0.39773(8) 0.26858(6) Uani 0.0265(3) 2 1 d . . . C34 C 1.07345(12) 0.40662(13) 0.28736(10) Uani 0.0313(5) 2 1 d . . . C35 C 1.10448(14) 0.33616(15) 0.21379(10) Uani 0.0383(6) 2 1 d . . . C36 C 1.1164(2) 0.3832(2) 0.12143(12) Uani 0.0650(11) 2 1 d . . . O37 O 0.71725(8) 0.42948(8) 0.15383(6) Uani 0.0285(3) 2 1 d . . . C38 C 0.76048(14) 0.37208(13) 0.08424(11) Uani 0.0378(6) 2 1 d . . . C39 C 0.66454(14) 0.31566(14) 0.00591(11) Uani 0.0405(6) 2 1 d . . . C40 C 0.71036(19) 0.2505(2) -0.06454(14) Uani 0.0637(9) 2 1 d . . . O41 O 0.42633(7) 0.24296(8) 0.17300(6) Uani 0.0231(3) 2 1 d . . . C42 C 0.29927(11) 0.17768(12) 0.13784(9) Uani 0.0259(5) 2 1 d . . . C43 C 0.29065(14) 0.07229(13) 0.08190(11) Uani 0.0388(6) 2 1 d . . . C44 C 0.15572(15) -0.00344(14) 0.05009(12) Uani 0.0461(6) 2 1 d . . . C45 C 0.33216(12) 0.10881(11) 0.54880(9) Uani 0.0241(5) 2 1 d . . . C46 C 0.24809(12) 0.00464(12) 0.50346(9) Uani 0.0262(5) 2 1 d . . . C47 C 0.12941(12) -0.05291(12) 0.53356(9) Uani 0.0266(5) 2 1 d . . . C48 C 0.09540(12) -0.00494(12) 0.60982(9) Uani 0.0258(5) 2 1 d . . . C49 C 0.17529(12) 0.09804(12) 0.65633(9) Uani 0.0275(5) 2 1 d . . . C50 C 0.29353(12) 0.15461(12) 0.62500(9) Uani 0.0270(5) 2 1 d . . . N51 N -0.02866(10) -0.06590(11) 0.64432(8) Uani 0.0322(5) 2 1 d . . . O52 O -0.06190(10) -0.01794(11) 0.70654(8) Uani 0.0526(5) 2 1 d . . . O53 O -0.09433(9) -0.16191(9) 0.60875(8) Uani 0.0449(4) 2 1 d . . . H1c2 H 0.387295 0.134872 0.304868 Uiso 0.0315 2 1 d . . . H2c2 H 0.306846 0.151054 0.382375 Uiso 0.0315 2 1 d . . . H1c5 H 0.544479 0.17637 0.646197 Uiso 0.0333 2 1 d . . . H1c6 H 0.752055 0.263854 0.606079 Uiso 0.0344 2 1 d . . . H1c8 H 0.861643 0.276375 0.393465 Uiso 0.0332 2 1 d . . . H2c8 H 0.903262 0.33169 0.492784 Uiso 0.0332 2 1 d . . . H1c10 H 0.798897 0.491692 0.522441 Uiso 0.032 2 1 d . . . H1c11 H 0.83041 0.672404 0.477805 Uiso 0.0347 2 1 d . . . H1c12 H 0.90926 0.724432 0.335673 Uiso 0.034 2 1 d . . . H1c14 H 1.039288 0.673682 0.201086 Uiso 0.0353 2 1 d . . . H2c14 H 0.971711 0.542852 0.166042 Uiso 0.0353 2 1 d . . . H1c16 H 0.957314 0.799 0.143486 Uiso 0.0369 2 1 d . . . H1c17 H 0.787121 0.838616 0.097624 Uiso 0.0382 2 1 d . . . H1c18 H 0.583759 0.694425 0.089077 Uiso 0.0345 2 1 d . . . H1c20 H 0.496281 0.404148 0.081463 Uiso 0.0309 2 1 d . . . H2c20 H 0.443045 0.496782 0.091042 Uiso 0.0309 2 1 d . . . H1c22 H 0.482269 0.599232 0.264707 Uiso 0.0329 2 1 d . . . H1c23 H 0.431311 0.553975 0.414045 Uiso 0.0359 2 1 d . . . H1c24 H 0.394969 0.371023 0.455829 Uiso 0.0329 2 1 d . . . H1c34 H 1.078419 0.378473 0.345363 Uiso 0.0375 2 1 d . . . H2c34 H 1.131775 0.485401 0.288495 Uiso 0.0375 2 1 d . . . H1c35 H 1.041687 0.258831 0.20884 Uiso 0.046 2 1 d . . . H2c35 H 1.180943 0.330097 0.231636 Uiso 0.046 2 1 d . . . H1c36 H 1.137986 0.33537 0.078014 Uiso 0.0781 2 1 d . . . H2c36 H 1.038036 0.384246 0.101659 Uiso 0.0781 2 1 d . . . H3c36 H 1.180764 0.459794 0.126026 Uiso 0.0781 2 1 d . . . H1c38 H 0.782104 0.315477 0.110329 Uiso 0.0454 2 1 d . . . H2c38 H 0.83625 0.426067 0.061839 Uiso 0.0454 2 1 d . . . H1c39 H 0.64682 0.372951 -0.022594 Uiso 0.0486 2 1 d . . . H2c39 H 0.587791 0.263697 0.028595 Uiso 0.0486 2 1 d . . . H1c40 H 0.648463 0.217494 -0.114446 Uiso 0.0764 2 1 d . . . H2c40 H 0.787527 0.302347 -0.086802 Uiso 0.0764 2 1 d . . . H3c40 H 0.723985 0.190676 -0.0368 Uiso 0.0764 2 1 d . . . H1c42 H 0.273334 0.223502 0.100518 Uiso 0.0311 2 1 d . . . H2c42 H 0.245381 0.156135 0.187691 Uiso 0.0311 2 1 d . . . H1c43 H 0.324007 0.030119 0.11754 Uiso 0.0466 2 1 d . . . H2c43 H 0.34019 0.093845 0.029803 Uiso 0.0466 2 1 d . . . H1c44 H 0.15309 -0.068047 0.011176 Uiso 0.0553 2 1 d . . . H2c44 H 0.107582 -0.029989 0.10211 Uiso 0.0553 2 1 d . . . H3c44 H 0.121128 0.039821 0.016861 Uiso 0.0553 2 1 d . . . H1c46 H 0.273338 -0.027327 0.450575 Uiso 0.0314 2 1 d . . . H1c47 H 0.072125 -0.124306 0.50233 Uiso 0.0319 2 1 d . . . H1c49 H 0.149268 0.129492 0.709093 Uiso 0.0331 2 1 d . . . H1c50 H 0.349829 0.226451 0.656172 Uiso 0.0324 2 1 d . . . H1c30 H 0.590663 0.166711 0.192497 Uiso 0.0371 2 0.661(4) d . . . H2c30 H 0.534438 0.089317 0.269521 Uiso 0.0371 2 0.661(4) d . . . H1c31 H 0.727869 0.089159 0.30777 Uiso 0.046 2 0.661(4) d . . . H2c31 H 0.788903 0.172719 0.233435 Uiso 0.046 2 0.661(4) d . . . H1c32 H 0.751185 -0.010018 0.16901 Uiso 0.0795 2 0.661(4) d . . . H2c32 H 0.61178 -0.057407 0.196902 Uiso 0.0795 2 0.661(4) d . . . H3c32 H 0.654424 0.026375 0.119845 Uiso 0.0795 2 0.661(4) d . . . H1c30' H 0.707566 0.133237 0.326391 Uiso 0.0371 2 0.216(3) d . . . H2c30' H 0.754514 0.203404 0.243979 Uiso 0.0371 2 0.216(3) d . . . H1c31' H 0.542463 0.106142 0.177122 Uiso 0.046 2 0.216(3) d . . . H2c31' H 0.520858 0.021997 0.252977 Uiso 0.046 2 0.216(3) d . . . H1c32' H 0.577748 -0.054486 0.119285 Uiso 0.0795 2 0.216(3) d . . . H2c32' H 0.703259 0.05583 0.121593 Uiso 0.0795 2 0.216(3) d . . . H3c32' H 0.681391 -0.028717 0.197643 Uiso 0.0795 2 0.216(3) d . . . H1c30'' H 0.753448 0.197479 0.248757 Uiso 0.0371 2 0.123(3) d . . . H2c30'' H 0.643205 0.193989 0.187293 Uiso 0.0371 2 0.123(3) d . . . H1c31'' H 0.506872 0.035119 0.258207 Uiso 0.046 2 0.123(3) d . . . H2c31'' H 0.622108 0.036805 0.315356 Uiso 0.046 2 0.123(3) d . . . H1c32'' H 0.579149 -0.013976 0.12384 Uiso 0.0795 2 0.123(3) d . . . H2c32'' H 0.708756 0.008174 0.172539 Uiso 0.0795 2 0.123(3) d . . . H3c32''' H 0.58804 -0.098131 0.193069 Uiso 0.0795 2 0.123(3) d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 C 0.0166(6) 0.0291(7) 0.0236(6) 0.0087(5) 0.0005(5) 0.0035(5) C2 C 0.0212(6) 0.0294(7) 0.0241(6) 0.0060(5) 0.0008(5) 0.0041(5) C3 C 0.0234(6) 0.0221(6) 0.0254(6) 0.0089(5) 0.0017(5) 0.0025(5) C4 C 0.0257(6) 0.0227(6) 0.0266(7) 0.0105(5) 0.0030(5) 0.0040(5) C5 C 0.0302(7) 0.0310(7) 0.0231(6) 0.0127(6) 0.0026(5) 0.0067(5) C6 C 0.0272(7) 0.0321(7) 0.0282(7) 0.0134(6) -0.0027(5) 0.0046(6) C7 C 0.0241(6) 0.0257(7) 0.0291(7) 0.0125(5) 0.0023(5) 0.0033(5) C8 C 0.0230(6) 0.0330(7) 0.0295(7) 0.0138(6) 0.0006(5) 0.0035(6) C9 C 0.0157(6) 0.0298(7) 0.0265(6) 0.0090(5) -0.0014(5) 0.0009(5) C10 C 0.0204(6) 0.0364(8) 0.0228(6) 0.0117(6) 0.0006(5) 0.0000(5) C11 C 0.0255(6) 0.0331(8) 0.0295(7) 0.0147(6) -0.0011(5) -0.0047(6) C12 C 0.0253(6) 0.0286(7) 0.0314(7) 0.0118(5) -0.0022(5) 0.0004(6) C13 C 0.0169(6) 0.0308(7) 0.0259(6) 0.0085(5) -0.0012(5) 0.0006(5) C14 C 0.0228(6) 0.0333(8) 0.0298(7) 0.0089(6) 0.0042(5) 0.0036(6) C15 C 0.0284(7) 0.0301(7) 0.0202(6) 0.0108(6) 0.0053(5) 0.0033(5) C16 C 0.0331(7) 0.0292(7) 0.0232(6) 0.0055(6) 0.0034(5) 0.0046(6) C17 C 0.0432(8) 0.0256(7) 0.0253(7) 0.0122(6) 0.0014(6) 0.0054(5) C18 C 0.0363(7) 0.0302(7) 0.0225(6) 0.0164(6) -0.0002(5) 0.0026(5) C19 C 0.0297(7) 0.0286(7) 0.0175(6) 0.0124(6) 0.0013(5) 0.0025(5) C20 C 0.0262(6) 0.0293(7) 0.0229(6) 0.0127(5) -0.0016(5) 0.0029(5) C21 C 0.0178(6) 0.0286(7) 0.0242(6) 0.0104(5) -0.0015(5) 0.0024(5) C22 C 0.0258(6) 0.0264(7) 0.0307(7) 0.0119(5) -0.0011(5) 0.0002(5) C23 C 0.0278(7) 0.0343(8) 0.0282(7) 0.0150(6) -0.0009(5) -0.0059(6) C24 C 0.0232(6) 0.0374(8) 0.0215(6) 0.0126(6) 0.0015(5) 0.0007(6) C25 C 0.0257(6) 0.0238(6) 0.0233(6) 0.0113(5) 0.0029(5) 0.0037(5) C26 C 0.0165(6) 0.0290(7) 0.0254(6) 0.0100(5) -0.0012(5) -0.0028(5) C27 C 0.0286(6) 0.0238(7) 0.0201(6) 0.0105(5) 0.0039(5) 0.0044(5) C28 C 0.0165(6) 0.0264(7) 0.0218(6) 0.0096(5) -0.0006(4) -0.0009(5) O29 O 0.0257(5) 0.0358(5) 0.0226(5) 0.0096(4) 0.0049(3) 0.0029(4) C30 C 0.0289(13) 0.0401(12) 0.0216(10) 0.0135(11) -0.0015(9) -0.0051(9) C31 C 0.0451(12) 0.0441(13) 0.0319(11) 0.0245(10) -0.0034(9) 0.0042(9) C32 C 0.114(4) 0.079(2) 0.0415(16) 0.079(3) -0.0122(19) -0.0077(13) C30' C 0.0289(13) 0.0401(12) 0.0216(10) 0.0135(11) -0.0015(9) -0.0051(9) C31' C 0.0451(12) 0.0441(13) 0.0319(11) 0.0245(10) -0.0034(9) 0.0042(9) C32' C 0.114(4) 0.079(2) 0.0415(16) 0.079(3) -0.0122(19) -0.0077(13) C30'' C 0.0289(13) 0.0401(12) 0.0216(10) 0.0135(11) -0.0015(9) -0.0051(9) C31'' C 0.0451(12) 0.0441(13) 0.0319(11) 0.0245(10) -0.0034(9) 0.0042(9) C32''' C 0.114(4) 0.079(2) 0.0415(16) 0.079(3) -0.0122(19) -0.0077(13) O33 O 0.0209(4) 0.0330(5) 0.0275(5) 0.0140(4) 0.0015(3) -0.0031(4) C34 C 0.0222(6) 0.0406(8) 0.0341(7) 0.0166(6) 0.0011(5) 0.0001(6) C35 C 0.0345(8) 0.0521(10) 0.0370(8) 0.0277(7) 0.0020(6) -0.0022(7) C36 C 0.0761(14) 0.1124(19) 0.0403(10) 0.0716(15) 0.0172(9) 0.0112(11) O37 O 0.0297(5) 0.0246(5) 0.0326(5) 0.0120(4) 0.0021(4) 0.0047(4) C38 C 0.0375(8) 0.0335(8) 0.0468(9) 0.0195(7) 0.0016(6) 0.0002(7) C39 C 0.0384(8) 0.0399(9) 0.0418(9) 0.0152(7) 0.0033(6) 0.0003(7) C40 C 0.0626(12) 0.0645(13) 0.0615(12) 0.0282(10) 0.0028(9) -0.0213(10) O41 O 0.0206(4) 0.0253(5) 0.0229(4) 0.0094(4) 0.0001(3) -0.0008(4) C42 C 0.0222(6) 0.0297(7) 0.0238(6) 0.0087(5) -0.0009(5) 0.0019(5) C43 C 0.0388(8) 0.0331(8) 0.0422(8) 0.0145(7) -0.0079(6) -0.0064(7) C44 C 0.0434(9) 0.0345(9) 0.0444(9) 0.0007(7) -0.0045(7) -0.0003(7) C45 C 0.0264(6) 0.0246(7) 0.0228(6) 0.0111(5) 0.0025(5) 0.0062(5) C46 C 0.0311(7) 0.0250(7) 0.0231(6) 0.0118(5) 0.0051(5) 0.0036(5) C47 C 0.0293(7) 0.0227(7) 0.0259(7) 0.0087(6) 0.0003(5) 0.0035(5) C48 C 0.0238(6) 0.0270(7) 0.0268(6) 0.0095(5) 0.0032(5) 0.0076(5) C49 C 0.0308(7) 0.0304(7) 0.0234(6) 0.0142(6) 0.0047(5) 0.0029(5) C50 C 0.0280(7) 0.0247(7) 0.0259(7) 0.0086(6) 0.0013(5) 0.0013(5) N51 N 0.0270(6) 0.0359(7) 0.0323(6) 0.0104(5) 0.0061(5) 0.0076(5) O52 O 0.0374(6) 0.0612(8) 0.0463(7) 0.0084(5) 0.0189(5) -0.0076(6) O53 O 0.0308(5) 0.0324(6) 0.0608(7) 0.0020(5) 0.0102(5) 0.0022(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . . 1.516(2) ? C1 C24 . . 1.393(2) ? C1 C28 . . 1.4016(18) ? C2 C3 . . 1.5225(19) ? C2 H1c2 . . 0.96 ? C2 H2c2 . . 0.96 ? C3 C4 . . 1.4028(18) ? C3 C25 . . 1.3987(18) ? C4 C5 . . 1.3998(19) ? C4 C45 . . 1.4886(17) ? C5 C6 . . 1.3856(18) ? C5 H1c5 . . 0.96 ? C6 C7 . . 1.3918(19) ? C6 H1c6 . . 0.96 ? C7 C8 . . 1.5107(17) ? C7 C25 . . 1.3976(18) ? C8 C9 . . 1.513(2) ? C8 H1c8 . . 0.96 ? C8 H2c8 . . 0.96 ? C9 C10 . . 1.393(2) ? C9 C26 . . 1.3992(18) ? C10 C11 . . 1.383(2) ? C10 H1c10 . . 0.96 ? C11 C12 . . 1.3821(19) ? C11 H1c11 . . 0.96 ? C12 C13 . . 1.392(2) ? C12 H1c12 . . 0.96 ? C13 C14 . . 1.5203(19) ? C13 C26 . . 1.395(2) ? C14 C15 . . 1.518(2) ? C14 H1c14 . . 0.96 ? C14 H2c14 . . 0.96 ? C15 C16 . . 1.388(2) ? C15 C27 . . 1.4028(16) ? C16 C17 . . 1.386(2) ? C16 H1c16 . . 0.96 ? C17 C18 . . 1.3848(17) ? C17 H1c17 . . 0.96 ? C18 C19 . . 1.394(2) ? C18 H1c18 . . 0.96 ? C19 C20 . . 1.5088(16) ? C19 C27 . . 1.399(2) ? C20 C21 . . 1.5221(18) ? C20 H1c20 . . 0.96 ? C20 H2c20 . . 0.96 ? C21 C22 . . 1.393(2) ? C21 C28 . . 1.394(2) ? C22 C23 . . 1.3875(19) ? C22 H1c22 . . 0.96 ? C23 C24 . . 1.384(2) ? C23 H1c23 . . 0.96 ? C24 H1c24 . . 0.96 ? C25 O29 . . 1.3749(15) ? C26 O33 . . 1.3918(18) ? C27 O37 . . 1.3778(18) ? C28 O41 . . 1.3897(16) ? O29 C30 . . 1.434(2) ? O29 C30' . . 1.438(6) ? O29 C30'' . . 1.434(10) ? C30 C31 . . 1.498(4) ? C30 H1c30 . . 0.96 ? C30 H2c30 . . 0.96 ? C31 C32 . . 1.542(5) ? C31 H1c31 . . 0.96 ? C31 H2c31 . . 0.96 ? C32 H1c32 . . 0.96 ? C32 H2c32 . . 0.96 ? C32 H3c32 . . 0.96 ? C30' C31' . . 1.500(7) ? C30' H1c30' . . 0.96 ? C30' H2c30' . . 0.96 ? C31' C32' . . 1.542(17) ? C31' H1c31' . . 0.96 ? C31' H2c31' . . 0.96 ? C32' H1c32' . . 0.96 ? C32' H2c32' . . 0.96 ? C32' H3c32' . . 0.96 ? C30'' C31'' . . 1.498(7) ? C30'' H1c30'' . . 0.96 ? C30'' H2c30'' . . 0.96 ? C31'' C32'' . . 1.54(2) ? C31'' H1c31'' . . 0.96 ? C31'' H2c31'' . . 0.96 ? C32'' H1c32'' . . 0.96 ? C32'' H2c32'' . . 0.96 ? C32'' H3c32'' . . 0.96 ? O33 C34 . . 1.4415(18) ? C34 C35 . . 1.502(2) ? C34 H1c34 . . 0.96 ? C34 H2c34 . . 0.96 ? C35 C36 . . 1.513(3) ? C35 H1c35 . . 0.96 ? C35 H2c35 . . 0.96 ? C36 H1c36 . . 0.96 ? C36 H2c36 . . 0.96 ? C36 H3c36 . . 0.96 ? O37 C38 . . 1.435(2) ? C38 C39 . . 1.505(2) ? C38 H1c38 . . 0.96 ? C38 H2c38 . . 0.96 ? C39 C40 . . 1.522(3) ? C39 H1c39 . . 0.96 ? C39 H2c39 . . 0.96 ? C40 H1c40 . . 0.96 ? C40 H2c40 . . 0.96 ? C40 H3c40 . . 0.96 ? O41 C42 . . 1.4366(14) ? C42 C43 . . 1.493(2) ? C42 H1c42 . . 0.96 ? C42 H2c42 . . 0.96 ? C43 C44 . . 1.517(2) ? C43 H1c43 . . 0.96 ? C43 H2c43 . . 0.96 ? C44 H1c44 . . 0.96 ? C44 H2c44 . . 0.96 ? C44 H3c44 . . 0.96 ? C45 C46 . . 1.4012(16) ? C45 C50 . . 1.395(2) ? C46 C47 . . 1.3825(18) ? C46 H1c46 . . 0.96 ? C47 C48 . . 1.383(2) ? C47 H1c47 . . 0.96 ? C48 C49 . . 1.3841(17) ? C48 N51 . . 1.4644(16) ? C49 C50 . . 1.3835(18) ? C49 H1c49 . . 0.96 ? C50 H1c50 . . 0.96 ? N51 O52 . . 1.2220(19) ? N51 O53' . . 1.2224(15) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 C1 C24 . . . 120.41(12) ? C2 C1 C28 . . . 121.62(12) ? C24 C1 C28 . . . 117.98(13) ? C1 C2 C3 . . . 111.26(9) ? C1 C2 H1c2 . . . 109.47 ? C1 C2 H2c2 . . . 109.47 ? C3 C2 H1c2 . . . 109.47 ? C3 C2 H2c2 . . . 109.47 ? H1c2 C2 H2c2 . . . 107.62 ? C2 C3 C4 . . . 122.81(12) ? C2 C3 C25 . . . 118.73(11) ? C4 C3 C25 . . . 118.17(12) ? C3 C4 C5 . . . 119.50(11) ? C3 C4 C45 . . . 122.34(11) ? C5 C4 C45 . . . 118.12(11) ? C4 C5 C6 . . . 120.81(12) ? C4 C5 H1c5 . . . 119.6 ? C6 C5 H1c5 . . . 119.6 ? C5 C6 C7 . . . 120.79(12) ? C5 C6 H1c6 . . . 119.6 ? C7 C6 H1c6 . . . 119.6 ? C6 C7 C8 . . . 122.06(11) ? C6 C7 C25 . . . 117.88(11) ? C8 C7 C25 . . . 119.89(12) ? C7 C8 C9 . . . 111.10(13) ? C7 C8 H1c8 . . . 109.47 ? C7 C8 H2c8 . . . 109.47 ? C9 C8 H1c8 . . . 109.47 ? C9 C8 H2c8 . . . 109.47 ? H1c8 C8 H2c8 . . . 107.79 ? C8 C9 C10 . . . 119.42(12) ? C8 C9 C26 . . . 122.39(13) ? C10 C9 C26 . . . 118.13(14) ? C9 C10 C11 . . . 121.36(12) ? C9 C10 H1c10 . . . 119.32 ? C11 C10 H1c10 . . . 119.32 ? C10 C11 C12 . . . 119.40(15) ? C10 C11 H1c11 . . . 120.3 ? C12 C11 H1c11 . . . 120.3 ? C11 C12 C13 . . . 121.20(15) ? C11 C12 H1c12 . . . 119.4 ? C13 C12 H1c12 . . . 119.4 ? C12 C13 C14 . . . 119.42(14) ? C12 C13 C26 . . . 118.42(12) ? C14 C13 C26 . . . 121.85(13) ? C13 C14 C15 . . . 108.88(12) ? C13 C14 H1c14 . . . 109.47 ? C13 C14 H2c14 . . . 109.47 ? C15 C14 H1c14 . . . 109.47 ? C15 C14 H2c14 . . . 109.47 ? H1c14 C14 H2c14 . . . 110.06 ? C14 C15 C16 . . . 120.64(11) ? C14 C15 C27 . . . 120.55(13) ? C16 C15 C27 . . . 118.19(14) ? C15 C16 C17 . . . 120.88(12) ? C15 C16 H1c16 . . . 119.56 ? C17 C16 H1c16 . . . 119.56 ? C16 C17 C18 . . . 119.96(15) ? C16 C17 H1c17 . . . 120.02 ? C18 C17 H1c17 . . . 120.02 ? C17 C18 C19 . . . 121.09(16) ? C17 C18 H1c18 . . . 119.46 ? C19 C18 H1c18 . . . 119.46 ? C18 C19 C20 . . . 121.50(14) ? C18 C19 C27 . . . 117.82(11) ? C20 C19 C27 . . . 120.57(13) ? C19 C20 C21 . . . 111.53(9) ? C19 C20 H1c20 . . . 109.47 ? C19 C20 H2c20 . . . 109.47 ? C21 C20 H1c20 . . . 109.47 ? C21 C20 H2c20 . . . 109.47 ? H1c20 C20 H2c20 . . . 107.33 ? C20 C21 C22 . . . 120.34(13) ? C20 C21 C28 . . . 121.40(12) ? C22 C21 C28 . . . 118.23(12) ? C21 C22 C23 . . . 120.98(14) ? C21 C22 H1c22 . . . 119.51 ? C23 C22 H1c22 . . . 119.51 ? C22 C23 C24 . . . 119.72(14) ? C22 C23 H1c23 . . . 120.14 ? C24 C23 H1c23 . . . 120.14 ? C1 C24 C23 . . . 121.14(12) ? C1 C24 H1c24 . . . 119.43 ? C23 C24 H1c24 . . . 119.43 ? C3 C25 C7 . . . 122.42(12) ? C3 C25 O29 . . . 118.93(11) ? C7 C25 O29 . . . 118.44(11) ? C9 C26 C13 . . . 121.38(14) ? C9 C26 O33 . . . 119.91(13) ? C13 C26 O33 . . . 118.61(11) ? C15 C27 C19 . . . 121.69(14) ? C15 C27 O37 . . . 119.54(14) ? C19 C27 O37 . . . 118.53(10) ? C1 C28 C21 . . . 121.77(12) ? C1 C28 O41 . . . 118.85(12) ? C21 C28 O41 . . . 119.37(11) ? C25 O29 C30 . . . 116.33(12) ? O29 C30 C31 . . . 112.15(15) ? O29 C30 H1c30 . . . 109.47 ? O29 C30 H2c30 . . . 109.47 ? C31 C30 H1c30 . . . 109.47 ? C31 C30 H2c30 . . . 109.47 ? H1c30 C30 H2c30 . . . 106.65 ? C30 C31 C32 . . . 110.0(3) ? C30 C31 H1c31 . . . 109.47 ? C30 C31 H2c31 . . . 109.47 ? C32 C31 H1c31 . . . 109.47 ? C32 C31 H2c31 . . . 109.47 ? H1c31 C31 H2c31 . . . 108.92 ? C31 C32 H1c32 . . . 109.47 ? C31 C32 H2c32 . . . 109.47 ? C31 C32 H3c32 . . . 109.47 ? H1c32 C32 H2c32 . . . 109.47 ? H1c32 C32 H3c32 . . . 109.47 ? O29 C30' C31' . . . 112.2(4) ? O29 C30' H1c30' . . . 109.47 ? O29 C30' H2c30' . . . 109.47 ? C31' C30' H1c30' . . . 109.47 ? C31' C30' H2c30' . . . 109.47 ? H1c30' C30' H2c30' . . . 106.65 ? C30' C31' C32' . . . 110.0(6) ? C30' C31' H1c31' . . . 109.47 ? C30' C31' H2c31' . . . 109.47 ? C32' C31' H1c31' . . . 109.47 ? C32' C31' H2c31' . . . 109.47 ? H1c31' C31' H2c31' . . . 108.92 ? C31' C32' H1c32' . . . 109.47 ? C31' C32' H2c32' . . . 109.47 ? C31' C32' H3c32' . . . 109.47 ? O29 C30'' C31'' . . . 112.2(8) ? O29 C30'' H1c30'' . . . 109.47 ? O29 C30'' H2c30'' . . . 109.47 ? C31'' C30'' H1c30'' . . . 109.47 ? C31'' C30'' H2c30'' . . . 109.47 ? H1c30'' C30'' H2c30'' . . . 106.65 ? C30'' C31'' C32'' . . . 110.0(9) ? C30'' C31'' H1c31'' . . . 109.47 ? C30'' C31'' H2c31'' . . . 109.47 ? C32'' C31'' H1c31'' . . . 109.47 ? C32'' C31'' H2c31'' . . . 109.47 ? H1c31'' C31'' H2c31'' . . . 108.92 ? C31'' C32'' H1c32'' . . . 109.47 ? C31'' C32'' H2c32'' . . . 109.47 ? C31'' C32'' H3c32'' . . . 109.47 ? H1c32'' C32'' H2c32'' . . . 109.47 ? H1c32'' C32'' H3c32'' . . . 109.47 ? H2c32'' C32'' H3c32'' . . . 109.47 ? C26 O33 C34 . . . 113.12(9) ? O33 C34 C35 . . . 109.22(11) ? O33 C34 H1c34 . . . 109.47 ? O33 C34 H2c34 . . . 109.47 ? C35 C34 H1c34 . . . 109.47 ? C35 C34 H2c34 . . . 109.47 ? H1c34 C34 H2c34 . . . 109.73 ? C34 C35 C36 . . . 113.67(18) ? C34 C35 H1c35 . . . 109.47 ? C34 C35 H2c35 . . . 109.47 ? C36 C35 H1c35 . . . 109.47 ? C36 C35 H2c35 . . . 109.47 ? H1c35 C35 H2c35 . . . 104.91 ? C35 C36 H1c36 . . . 109.47 ? C35 C36 H2c36 . . . 109.47 ? C35 C36 H3c36 . . . 109.47 ? H1c36 C36 H2c36 . . . 109.47 ? H1c36 C36 H3c36 . . . 109.47 ? H2c36 C36 H3c36 . . . 109.47 ? C27 O37 C38 . . . 114.89(10) ? O37 C38 C39 . . . 112.52(14) ? O37 C38 H1c38 . . . 109.47 ? O37 C38 H2c38 . . . 109.47 ? C39 C38 H1c38 . . . 109.47 ? C39 C38 H2c38 . . . 109.47 ? H1c38 C38 H2c38 . . . 106.24 ? C38 C39 C40 . . . 111.36(16) ? C38 C39 H1c39 . . . 109.47 ? C38 C39 H2c39 . . . 109.47 ? C40 C39 H1c39 . . . 109.47 ? C40 C39 H2c39 . . . 109.47 ? H1c39 C39 H2c39 . . . 107.52 ? C39 C40 H1c40 . . . 109.47 ? C39 C40 H2c40 . . . 109.47 ? C39 C40 H3c40 . . . 109.47 ? H1c40 C40 H2c40 . . . 109.47 ? H1c40 C40 H3c40 . . . 109.47 ? H2c40 C40 H3c40 . . . 109.47 ? C28 O41 C42 . . . 111.53(10) ? O41 C42 C43 . . . 109.70(13) ? O41 C42 H1c42 . . . 109.47 ? O41 C42 H2c42 . . . 109.47 ? C43 C42 H1c42 . . . 109.47 ? C43 C42 H2c42 . . . 109.47 ? H1c42 C42 H2c42 . . . 109.24 ? C42 C43 C44 . . . 110.99(15) ? C42 C43 H1c43 . . . 109.47 ? C42 C43 H2c43 . . . 109.47 ? C44 C43 H1c43 . . . 109.47 ? C44 C43 H2c43 . . . 109.47 ? H1c43 C43 H2c43 . . . 107.91 ? C43 C44 H1c44 . . . 109.47 ? C43 C44 H2c44 . . . 109.47 ? C43 C44 H3c44 . . . 109.47 ? H1c44 C44 H2c44 . . . 109.47 ? H1c44 C44 H3c44 . . . 109.47 ? H2c44 C44 H3c44 . . . 109.47 ? C4 C45 C46 . . . 120.35(12) ? C4 C45 C50 . . . 120.88(10) ? C46 C45 C50 . . . 118.68(11) ? C45 C46 C47 . . . 121.14(13) ? C45 C46 H1c46 . . . 119.43 ? C47 C46 H1c46 . . . 119.43 ? C46 C47 C48 . . . 118.25(11) ? C46 C47 H1c47 . . . 120.87 ? C48 C47 H1c47 . . . 120.88 ? C47 C48 C49 . . . 122.47(11) ? C47 C48 N51 . . . 119.17(10) ? C49 C48 N51 . . . 118.35(12) ? C48 C49 C50 . . . 118.46(13) ? C48 C49 H1c49 . . . 120.77 ? C50 C49 H1c49 . . . 120.77 ? C45 C50 C49 . . . 120.99(11) ? C45 C50 H1c50 . . . 119.5 ? C49 C50 H1c50 . . . 119.5 ? C48 N51 O52 . . . 118.46(11) ? C48 N51 O53 . . . 118.27(12) ? O52 N51 O53 . . . 123.27(12) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C2 H1c2 O41 . . . 0.96 2.41 2.8700(16) 108.92 ? C8 H1c8 O33 . . . 0.96 2.46 2.9044(16) 108.09 ? C14 H2c14 O33 . . . 0.96 2.41 2.867(2) 108.57 ? C20 H1c20 O41 . . . 0.96 2.42 2.8733(18) 108.83 ? _database_code_depnum_ccdc_archive 'CCDC 926579' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_PE_117_1 #TrackingRef 'PE_117_1.cif' _exptl_special_details ; The crystal was placed in the cold stream of an Oxford Cryosystems open-flow nitrogen cryostat (Cosier & Glazer, 1986) with a nominal stability of 0.1K. Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. ; _refine_special_details ; ? ; _cell_length_a 13.4473(2) _cell_length_b 30.0322(5) _cell_length_c 16.7673(3) _cell_angle_alpha 90 _cell_angle_beta 92.7714(14) _cell_angle_gamma 90 _cell_volume 6763.55(19) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_space_group_name_Hall '-P 2ybc' 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 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 _chemical_formula_sum 'C80 H94 O8' _chemical_formula_moiety 'C80 H94 O8' _chemical_compound_source ? _chemical_formula_weight 1183.62 _cell_measurement_reflns_used 16925 _cell_measurement_theta_min 4 _cell_measurement_theta_max 76 _cell_measurement_temperature 190 _exptl_crystal_description plane _exptl_crystal_colour colourless _exptl_crystal_size_min 0.120 _exptl_crystal_size_mid 0.260 _exptl_crystal_size_max 0.470 _exptl_crystal_density_diffrn 1.162 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2552 _exptl_absorpt_coefficient_mu 0.573 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlis, (Oxford Diffraction, 2002)' _exptl_absorpt_correction_T_min 0.81 _exptl_absorpt_correction_T_max 0.93 _diffrn_measurement_device_type 'Oxford Diffraction XCALIBUR' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_measurement_method '\f & \w scans' _computing_data_collection 'Xcalibur, (Oxford Diffraction, 2002)' _computing_cell_refinement 'CrysAlis, (Oxford Diffraction, 2002)' _computing_data_reduction 'CrysAlis, (Oxford Diffraction, 2002)' _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 190 _diffrn_ambient_pressure 101 _diffrn_reflns_number 35823 _reflns_number_total 13723 _diffrn_reflns_av_R_equivalents 0.032 _diffrn_reflns_theta_min 4.374 _diffrn_reflns_theta_max 75.886 _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 69.056 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _reflns_limit_h_min -16 _reflns_limit_h_max 16 _reflns_limit_k_min 0 _reflns_limit_k_max 37 _reflns_limit_l_min 0 _reflns_limit_l_max 20 #_oxford_diffrn_Wilson_B_factor 3.77 #_oxford_diffrn_Wilson_scale 0.24 _atom_sites_solution_primary Other _atom_sites_solution_hydrogens difmap _refine_diff_density_min -0.34 _refine_diff_density_max 0.33 #_oxford_reflns_threshold_expression_ref I>0.0\s(I) _refine_ls_number_reflns 13670 _refine_ls_number_restraints 223 _refine_ls_number_parameters 919 #_oxford_refine_ls_R_factor_ref 0.0660 _refine_ls_wR_factor_ref 0.1007 _refine_ls_goodness_of_fit_ref 0.9574 _refine_ls_shift/su_max 0.0009346 _refine_ls_shift/su_mean 0.0000636 #_oxford_reflns_number_all 13670 _refine_ls_R_factor_all 0.0660 _refine_ls_wR_factor_all 0.1007 _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 11048 _refine_ls_R_factor_gt 0.0552 _refine_ls_wR_factor_gt 0.0948 _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr _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: 511. 773. 366. 79.9 ; 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 0.76032(14) 0.39292(7) 0.65413(12) 0.0380 1.0000 Uani . . . . . . C2 C 0.78640(15) 0.44212(7) 0.65363(12) 0.0395 1.0000 Uani . . . . . . C3 C 0.82946(14) 0.45575(6) 0.73590(11) 0.0364 1.0000 Uani . . . . . . C4 C 0.77420(15) 0.47899(6) 0.79143(12) 0.0370 1.0000 Uani . . . . . . C5 C 0.81372(16) 0.48415(7) 0.86871(12) 0.0415 1.0000 Uani . . . . . . C6 C 0.90546(16) 0.46591(7) 0.89255(12) 0.0423 1.0000 Uani . . . . . . C7 C 0.96155(15) 0.44285(7) 0.83875(12) 0.0394 1.0000 Uani . . . . . . C8 C 1.05311(15) 0.41639(7) 0.86496(13) 0.0443 1.0000 Uani . . . . . . C9 C 1.02887(15) 0.36718(7) 0.86525(12) 0.0402 1.0000 Uani . . . . . . C10 C 0.95083(16) 0.35148(8) 0.90917(13) 0.0477 1.0000 Uani . . . . . . C11 C 0.92303(18) 0.30733(8) 0.90626(14) 0.0540 1.0000 Uani . . . . . . C12 C 0.97182(18) 0.27797(8) 0.85850(14) 0.0528 1.0000 Uani . . . . . . C13 C 1.04988(16) 0.29199(7) 0.81340(13) 0.0447 1.0000 Uani . . . . . . C14 C 1.09778(17) 0.25938(8) 0.75720(15) 0.0530 1.0000 Uani . . . . . . C15 C 1.01898(17) 0.23878(8) 0.70079(14) 0.0492 1.0000 Uani . . . . . . C16 C 0.98416(19) 0.19603(8) 0.71109(16) 0.0569 1.0000 Uani . . . . . . C17 C 0.90293(19) 0.18008(8) 0.66546(16) 0.0586 1.0000 Uani . . . . . . C18 C 0.85336(18) 0.20770(8) 0.61143(15) 0.0528 1.0000 Uani . . . . . . C19 C 0.88650(16) 0.25089(7) 0.59852(13) 0.0459 1.0000 Uani . . . . . . C20 C 0.82553(18) 0.28389(8) 0.54852(13) 0.0497 1.0000 Uani . . . . . . C21 C 0.77838(15) 0.31758(7) 0.60302(12) 0.0424 1.0000 Uani . . . . . . C22 C 0.72086(17) 0.30208(8) 0.66339(14) 0.0503 1.0000 Uani . . . . . . C23 C 0.68244(17) 0.33112(8) 0.71890(15) 0.0535 1.0000 Uani . . . . . . C24 C 0.70309(16) 0.37597(8) 0.71409(14) 0.0470 1.0000 Uani . . . . . . C25 C 0.92374(14) 0.44009(7) 0.76003(12) 0.0374 1.0000 Uani . . . . . . C26 C 1.07830(14) 0.33650(7) 0.81831(12) 0.0404 1.0000 Uani . . . . . . C27 C 0.97265(17) 0.26489(7) 0.64122(14) 0.0469 1.0000 Uani . . . . . . C28 C 0.79577(14) 0.36303(7) 0.59802(12) 0.0380 1.0000 Uani . . . . . . O29 O 0.97796(10) 0.41737(5) 0.70479(8) 0.0437 1.0000 Uani D U . . . . C30 C 1.0392(4) 0.4491(2) 0.6626(4) 0.0546 0.6279 Uani D U . 3 1 . C31 C 1.0974(3) 0.42224(16) 0.6051(3) 0.0642 0.6279 Uani D U . 3 1 . C32 C 1.1652(9) 0.4500(3) 0.5554(7) 0.0882 0.6279 Uani D U . 3 1 . O33 O 1.15614(10) 0.35153(5) 0.77324(8) 0.0450 1.0000 Uani . . . . . . C34 C 1.25084(15) 0.35137(8) 0.81670(13) 0.0464 1.0000 Uani . . . . . . C35 C 1.32773(17) 0.36870(10) 0.76261(15) 0.0584 1.0000 Uani . . . . . . C36 C 1.43176(17) 0.36689(9) 0.80113(16) 0.0604 1.0000 Uani . . . . . . O37 O 1.00946(13) 0.30695(5) 0.62772(10) 0.0567 1.0000 Uani D U . . . . C38 C 1.0560(3) 0.31052(16) 0.5520(2) 0.0777 0.7606 Uani D U . 4 1 . C39 C 1.1614(3) 0.3010(2) 0.5592(3) 0.1136 0.7606 Uani D U . 4 1 . C40 C 1.2059(5) 0.3059(3) 0.4754(4) 0.1339 0.7606 Uani D U . 4 1 . O41 O 0.85326(10) 0.37930(5) 0.53794(8) 0.0430 1.0000 Uani . . . . . . C42 C 0.79455(19) 0.39554(10) 0.47045(14) 0.0594 1.0000 Uani . . . . . . C43 C 0.8645(2) 0.41378(11) 0.41021(17) 0.0768 1.0000 Uani . . . . . . C44 C 0.9269(3) 0.37860(14) 0.3764(2) 0.1079 1.0000 Uani . . . . . . C101 C 0.80566(15) 0.57982(7) 0.75628(13) 0.0418 1.0000 Uani . . . . . . C102 C 0.74662(16) 0.55859(7) 0.68648(12) 0.0437 1.0000 Uani . . . . . . C103 C 0.65827(15) 0.53221(6) 0.71494(11) 0.0375 1.0000 Uani . . . . . . C104 C 0.67258(15) 0.49665(6) 0.76904(11) 0.0368 1.0000 Uani . . . . . . C105 C 0.59082(15) 0.47711(7) 0.80208(12) 0.0410 1.0000 Uani . . . . . . C106 C 0.49493(15) 0.49158(7) 0.78235(13) 0.0431 1.0000 Uani . . . . . . C107 C 0.47822(15) 0.52522(7) 0.72654(12) 0.0405 1.0000 Uani . . . . . . C108 C 0.37230(16) 0.54162(8) 0.70677(14) 0.0497 1.0000 Uani . . . . . . C109 C 0.32053(15) 0.55219(7) 0.78260(13) 0.0445 1.0000 Uani . . . . . . C110 C 0.24821(16) 0.52415(8) 0.81208(16) 0.0533 1.0000 Uani . . . . . . C111 C 0.21112(16) 0.53125(9) 0.88644(16) 0.0571 1.0000 Uani . . . . . . C112 C 0.24850(16) 0.56495(8) 0.93367(15) 0.0533 1.0000 Uani . . . . . . C113 C 0.32157(15) 0.59361(8) 0.90769(13) 0.0452 1.0000 Uani . . . . . . C114 C 0.37597(17) 0.62579(8) 0.96377(14) 0.0509 1.0000 Uani . . . . . . C115 C 0.48322(16) 0.61064(7) 0.97928(12) 0.0422 1.0000 Uani . . . . . . C116 C 0.50268(17) 0.56792(7) 1.00769(12) 0.0452 1.0000 Uani . . . . . . C117 C 0.59968(17) 0.55239(7) 1.01785(12) 0.0455 1.0000 Uani . . . . . . C118 C 0.67755(16) 0.57899(7) 0.99721(12) 0.0441 1.0000 Uani . . . . . . C119 C 0.66149(16) 0.62199(7) 0.96781(12) 0.0416 1.0000 Uani . . . . . . C120 C 0.74857(17) 0.64901(8) 0.93962(13) 0.0493 1.0000 Uani . . . . . . C121 C 0.80603(16) 0.62313(7) 0.87962(13) 0.0451 1.0000 Uani . . . . . . C122 C 0.90427(17) 0.61014(8) 0.89584(16) 0.0557 1.0000 Uani . . . . . . C123 C 0.95319(17) 0.58360(8) 0.84370(17) 0.0601 1.0000 Uani . . . . . . C124 C 0.90448(16) 0.56785(8) 0.77518(16) 0.0532 1.0000 Uani . . . . . . C125 C 0.56016(16) 0.54436(7) 0.69272(12) 0.0395 1.0000 Uani . . . . . . C126 C 0.35195(14) 0.58820(7) 0.82974(13) 0.0407 1.0000 Uani . . . . . . C127 C 0.56329(17) 0.63754(7) 0.96193(12) 0.0420 1.0000 Uani . . . . . . C128 C 0.76008(14) 0.60922(7) 0.80719(12) 0.0390 1.0000 Uani . . . . . . O129 O 0.54465(11) 0.57761(5) 0.63571(8) 0.0458 1.0000 Uani . . . . . . C130 C 0.5376(2) 0.55980(8) 0.55616(13) 0.0573 1.0000 Uani . . . . . . C131 C 0.5219(2) 0.59714(10) 0.49811(15) 0.0700 1.0000 Uani . . . . . . C132 C 0.5169(3) 0.58050(13) 0.41295(16) 0.0912 1.0000 Uani . . . . . . O133 O 0.66308(10) 0.62231(5) 0.78914(8) 0.0415 1.0000 Uani D U . . . . C134 C 0.6507(3) 0.65582(11) 0.7278(2) 0.0510 0.7294 Uani D U . 1 1 . C135 C 0.6574(3) 0.70170(11) 0.7602(2) 0.0582 0.7294 Uani D U . 1 1 . C136 C 0.6242(4) 0.73611(16) 0.6974(3) 0.0725 0.7294 Uani D U . 1 1 . O137 O 0.54455(12) 0.68061(5) 0.93458(9) 0.0513 1.0000 Uani D U . . . . C138 C 0.5421(3) 0.71277(8) 0.99708(17) 0.0741 1.0000 Uani D U . . . . C139 C 0.4899(4) 0.75499(15) 0.9662(3) 0.0808 0.8081 Uani D U . 5 1 . C140 C 0.5451(4) 0.77740(14) 0.9021(3) 0.0996 0.8081 Uani D U . 5 1 . O141 O 0.42170(11) 0.61706(5) 0.80074(9) 0.0457 1.0000 Uani D U . . . . C142 C 0.3848(2) 0.66123(9) 0.78261(16) 0.0475 0.7964 Uani D U . 2 1 . C143 C 0.3459(3) 0.66369(11) 0.69776(19) 0.0619 0.7964 Uani D U . 2 1 . C144 C 0.3055(3) 0.71074(17) 0.6780(3) 0.0685 0.7964 Uani D U . 2 1 . C230 C 1.0656(7) 0.4360(4) 0.6763(8) 0.0557 0.3721 Uani D U . 3 2 . C231 C 1.0472(6) 0.4539(3) 0.5947(5) 0.0719 0.3721 Uani D U . 3 2 . C232 C 1.1484(15) 0.4664(6) 0.5569(12) 0.0877 0.3721 Uani D U . 3 2 . C238 C 1.1088(8) 0.3049(5) 0.5931(8) 0.0804 0.2394 Uani D U . 4 2 . C239 C 1.0962(10) 0.3088(7) 0.5039(9) 0.1200 0.2394 Uani D U . 4 2 . C240 C 1.1913(15) 0.3401(8) 0.4753(12) 0.1327 0.2394 Uani D U . 4 2 . C342 C 0.3811(10) 0.6414(3) 0.7251(6) 0.0535 0.2036 Uani D U . 2 2 . C343 C 0.3520(11) 0.6877(4) 0.7481(6) 0.0619 0.2036 Uani D U . 2 2 . C344 C 0.3399(16) 0.7164(7) 0.6715(13) 0.0693 0.2036 Uani D U . 2 2 . C339 C 0.5273(19) 0.7569(6) 0.9532(10) 0.0814 0.1919 Uani D U . 5 2 . C340 C 0.4731(15) 0.7902(5) 1.0022(11) 0.1018 0.1919 Uani D U . 5 2 . C334 C 0.6531(8) 0.6683(3) 0.7701(6) 0.0573 0.2706 Uani D U . 1 2 . C335 C 0.6660(9) 0.6758(3) 0.6853(6) 0.0692 0.2706 Uani D U . 1 2 . C336 C 0.6405(14) 0.7257(5) 0.6649(9) 0.0798 0.2706 Uani D U . 1 2 . H1301 H 0.5991 0.5418 0.5471 0.0753 1.0000 Uiso R . . . . . H1302 H 0.4790 0.5399 0.5489 0.0746 1.0000 Uiso R . . . . . H1311 H 0.5819 0.6187 0.5053 0.0940 1.0000 Uiso R . . . . . H1312 H 0.4578 0.6110 0.5091 0.0935 1.0000 Uiso R . . . . . H1321 H 0.5072 0.6050 0.3750 0.1470 1.0000 Uiso R . . . . . H1323 H 0.5802 0.5654 0.4036 0.1462 1.0000 Uiso R . . . . . H1322 H 0.4626 0.5588 0.4021 0.1485 1.0000 Uiso R . . . . . H22 H 0.8369 0.4491 0.6122 0.0531 1.0000 Uiso R . . . . . H21 H 0.7251 0.4598 0.6392 0.0508 1.0000 Uiso R . . . . . H422 H 0.7528 0.4212 0.4878 0.0796 1.0000 Uiso R . . . . . H421 H 0.7508 0.3710 0.4466 0.0798 1.0000 Uiso R . . . . . H432 H 0.9203 0.4371 0.4309 0.0968 1.0000 Uiso R . . . . . H431 H 0.8281 0.4275 0.3601 0.0975 1.0000 Uiso R . . . . . H442 H 0.9560 0.3907 0.3278 0.1678 1.0000 Uiso R . . . . . H441 H 0.9816 0.3719 0.4188 0.1674 1.0000 Uiso R . . . . . H443 H 0.8808 0.3532 0.3664 0.1689 1.0000 Uiso R . . . . . H201 H 0.8725 0.3002 0.5089 0.0652 1.0000 Uiso R . . . . . H202 H 0.7693 0.2674 0.5191 0.0656 1.0000 Uiso R . . . . . H141 H 1.1324 0.2337 0.7873 0.0682 1.0000 Uiso R . . . . . H142 H 1.1519 0.2757 0.7249 0.0685 1.0000 Uiso R . . . . . H341 H 1.2462 0.3718 0.8652 0.0623 1.0000 Uiso R . . . . . H342 H 1.2710 0.3198 0.8309 0.0626 1.0000 Uiso R . . . . . H351 H 1.3137 0.4005 0.7478 0.0755 1.0000 Uiso R . . . . . H352 H 1.3240 0.3502 0.7128 0.0769 1.0000 Uiso R . . . . . H362 H 1.4825 0.3769 0.7630 0.0959 1.0000 Uiso R . . . . . H363 H 1.4348 0.3859 0.8493 0.0964 1.0000 Uiso R . . . . . H361 H 1.4466 0.3357 0.8180 0.0975 1.0000 Uiso R . . . . . H101 H 0.9162 0.3731 0.9414 0.0627 1.0000 Uiso R . . . . . H111 H 0.8700 0.2966 0.9386 0.0701 1.0000 Uiso R . . . . . H121 H 0.9526 0.2462 0.8562 0.0677 1.0000 Uiso R . . . . . H81 H 1.0752 0.4268 0.9188 0.0564 1.0000 Uiso R . . . . . H82 H 1.1085 0.4223 0.8263 0.0582 1.0000 Uiso R . . . . . H61 H 0.9275 0.4694 0.9502 0.0546 1.0000 Uiso R . . . . . H51 H 0.7757 0.5009 0.9063 0.0523 1.0000 Uiso R . . . . . H161 H 1.0188 0.1769 0.7524 0.0730 1.0000 Uiso R . . . . . H171 H 0.8791 0.1493 0.6739 0.0743 1.0000 Uiso R . . . . . H181 H 0.7938 0.1971 0.5817 0.0671 1.0000 Uiso R . . . . . H221 H 0.7053 0.2699 0.6681 0.0654 1.0000 Uiso R . . . . . H231 H 0.6403 0.3203 0.7613 0.0691 1.0000 Uiso R . . . . . H241 H 0.6760 0.3967 0.7545 0.0611 1.0000 Uiso R . . . . . H1051 H 0.6009 0.4527 0.8392 0.0538 1.0000 Uiso R . . . . . H1061 H 0.4395 0.4775 0.8075 0.0550 1.0000 Uiso R . . . . . H1081 H 0.3778 0.5689 0.6711 0.0646 1.0000 Uiso R . . . . . H1082 H 0.3359 0.5177 0.6757 0.0650 1.0000 Uiso R . . . . . H1121 H 0.2280 0.5689 0.9844 0.0707 1.0000 Uiso R . . . . . H1111 H 0.1583 0.5125 0.9045 0.0718 1.0000 Uiso R . . . . . H1101 H 0.2234 0.4994 0.7798 0.0685 1.0000 Uiso R . . . . . H1142 H 0.3422 0.6250 1.0144 0.0644 1.0000 Uiso R . . . . . H1141 H 0.3735 0.6562 0.9407 0.0633 1.0000 Uiso R . . . . . H1202 H 0.7962 0.6560 0.9842 0.0640 1.0000 Uiso R . . . . . H1201 H 0.7251 0.6774 0.9125 0.0635 1.0000 Uiso R . . . . . H1022 H 0.7161 0.5830 0.6520 0.0570 1.0000 Uiso R . . . . . H1021 H 0.7928 0.5387 0.6552 0.0576 1.0000 Uiso R . . . . . H1241 H 0.9409 0.5477 0.7377 0.0657 1.0000 Uiso R . . . . . H1231 H 1.0242 0.5758 0.8539 0.0774 1.0000 Uiso R . . . . . H1221 H 0.9381 0.6204 0.9457 0.0729 1.0000 Uiso R . . . . . H1181 H 0.7475 0.5677 0.9988 0.0564 1.0000 Uiso R . . . . . H1171 H 0.6145 0.5237 1.0393 0.0594 1.0000 Uiso R . . . . . H1161 H 0.4451 0.5483 1.0209 0.0598 1.0000 Uiso R . . . . . H1342 H 0.7024 0.6497 0.6877 0.0687 0.7294 Uiso R . . 1 1 . H1341 H 0.5808 0.6541 0.7027 0.0681 0.7294 Uiso R . . 1 1 . H1352 H 0.7268 0.7077 0.7809 0.0754 0.7294 Uiso R . . 1 1 . H1351 H 0.6146 0.7043 0.8042 0.0757 0.7294 Uiso R . . 1 1 . H1362 H 0.6303 0.7655 0.7189 0.1085 0.7294 Uiso R . . 1 1 . H1361 H 0.6659 0.7336 0.6506 0.1097 0.7294 Uiso R . . 1 1 . H1363 H 0.5543 0.7294 0.6809 0.1074 0.7294 Uiso R . . 1 1 . H3341 H 0.7022 0.6852 0.8025 0.0720 0.2706 Uiso R . . 1 2 . H3342 H 0.5859 0.6781 0.7797 0.0724 0.2706 Uiso R . . 1 2 . H3351 H 0.7356 0.6687 0.6738 0.0811 0.2706 Uiso R . . 1 2 . H3352 H 0.6202 0.6565 0.6534 0.0812 0.2706 Uiso R . . 1 2 . H3361 H 0.6499 0.7290 0.6076 0.1101 0.2706 Uiso R . . 1 2 . H3362 H 0.6868 0.7448 0.6959 0.1100 0.2706 Uiso R . . 1 2 . H3363 H 0.5712 0.7325 0.6765 0.1098 0.2706 Uiso R . . 1 2 . H1422 H 0.4395 0.6838 0.7928 0.0625 0.7964 Uiso R . . 2 1 . H1421 H 0.3287 0.6690 0.8176 0.0638 0.7964 Uiso R . . 2 1 . H1432 H 0.4013 0.6557 0.6628 0.0832 0.7964 Uiso R . . 2 1 . H1431 H 0.2896 0.6425 0.6897 0.0821 0.7964 Uiso R . . 2 1 . H1443 H 0.2820 0.7105 0.6238 0.1022 0.7964 Uiso R . . 2 1 . H1441 H 0.3558 0.7323 0.6893 0.1031 0.7964 Uiso R . . 2 1 . H1442 H 0.2500 0.7163 0.7085 0.1022 0.7964 Uiso R . . 2 1 . H3421 H 0.4354 0.6443 0.6888 0.0652 0.2036 Uiso R . . 2 2 . H3422 H 0.3257 0.6248 0.6992 0.0651 0.2036 Uiso R . . 2 2 . H3431 H 0.4004 0.6997 0.7878 0.0829 0.2036 Uiso R . . 2 2 . H3432 H 0.2867 0.6854 0.7705 0.0832 0.2036 Uiso R . . 2 2 . H3441 H 0.3679 0.7448 0.6870 0.1012 0.2036 Uiso R . . 2 2 . H3443 H 0.3765 0.7039 0.6287 0.1011 0.2036 Uiso R . . 2 2 . H3442 H 0.2710 0.7201 0.6533 0.1011 0.2036 Uiso R . . 2 2 . H302 H 1.0844 0.4650 0.7029 0.0774 0.6279 Uiso R . . 3 1 . H301 H 0.9929 0.4715 0.6363 0.0768 0.6279 Uiso R . . 3 1 . H312 H 1.1383 0.3995 0.6352 0.0826 0.6279 Uiso R . . 3 1 . H311 H 1.0525 0.4056 0.5659 0.0827 0.6279 Uiso R . . 3 1 . H323 H 1.1963 0.4288 0.5208 0.1165 0.6279 Uiso R . . 3 1 . H321 H 1.2119 0.4633 0.5959 0.1158 0.6279 Uiso R . . 3 1 . H322 H 1.1230 0.4719 0.5265 0.1169 0.6279 Uiso R . . 3 1 . H2301 H 1.0881 0.4602 0.7130 0.0780 0.3721 Uiso R . . 3 2 . H2302 H 1.1179 0.4132 0.6759 0.0784 0.3721 Uiso R . . 3 2 . H2311 H 1.0048 0.4811 0.5992 0.0881 0.3721 Uiso R . . 3 2 . H2312 H 1.0083 0.4312 0.5632 0.0886 0.3721 Uiso R . . 3 2 . H2322 H 1.1295 0.4733 0.5016 0.1154 0.3721 Uiso R . . 3 2 . H2323 H 1.1800 0.4915 0.5848 0.1150 0.3721 Uiso R . . 3 2 . H2321 H 1.1889 0.4393 0.5630 0.1152 0.3721 Uiso R . . 3 2 . H382 H 1.0467 0.3429 0.5352 0.0997 0.7606 Uiso R . . 4 1 . H381 H 1.0176 0.2894 0.5128 0.0994 0.7606 Uiso R . . 4 1 . H392 H 1.1944 0.3220 0.5993 0.1341 0.7606 Uiso R . . 4 1 . H391 H 1.1698 0.2677 0.5727 0.1335 0.7606 Uiso R . . 4 1 . H402 H 1.2763 0.3173 0.4823 0.1832 0.7606 Uiso R . . 4 1 . H401 H 1.1587 0.3271 0.4463 0.1822 0.7606 Uiso R . . 4 1 . H403 H 1.2004 0.2746 0.4536 0.1818 0.7606 Uiso R . . 4 1 . H2381 H 1.1526 0.3279 0.6175 0.1001 0.2394 Uiso R . . 4 2 . H2382 H 1.1355 0.2749 0.6042 0.1003 0.2394 Uiso R . . 4 2 . H2391 H 1.0364 0.3271 0.4926 0.1371 0.2394 Uiso R . . 4 2 . H2392 H 1.0895 0.2800 0.4757 0.1370 0.2394 Uiso R . . 4 2 . H2401 H 1.2156 0.3261 0.4276 0.1804 0.2394 Uiso R . . 4 2 . H2403 H 1.1719 0.3706 0.4629 0.1801 0.2394 Uiso R . . 4 2 . H2402 H 1.2418 0.3406 0.5187 0.1798 0.2394 Uiso R . . 4 2 . H1392 H 0.4971 0.7768 1.0087 0.0988 0.8081 Uiso R . . 5 1 . H1391 H 0.4188 0.7482 0.9439 0.0970 0.8081 Uiso R . . 5 1 . H1403 H 0.5109 0.8073 0.8941 0.1447 0.8081 Uiso R . . 5 1 . H1401 H 0.6180 0.7801 0.9172 0.1445 0.8081 Uiso R . . 5 1 . H1402 H 0.5376 0.7588 0.8523 0.1441 0.8081 Uiso R . . 5 1 . H3391 H 0.5924 0.7703 0.9502 0.0972 0.1919 Uiso R . . 5 2 . H3392 H 0.4960 0.7526 0.9004 0.0968 0.1919 Uiso R . . 5 2 . H3401 H 0.4225 0.8034 0.9665 0.1442 0.1919 Uiso R . . 5 2 . H3403 H 0.5150 0.8134 1.0255 0.1441 0.1919 Uiso R . . 5 2 . H3402 H 0.4420 0.7732 1.0438 0.1440 0.1919 Uiso R . . 5 2 . H1384 H 0.6081 0.7200 1.0152 0.0930 0.8081 Uiso R . . 5 1 . H1381 H 0.5072 0.7006 1.0400 0.0930 0.8081 Uiso R . . 5 1 . H1383 H 0.6022 0.7116 1.0291 0.0930 0.1919 Uiso R . . 5 2 . H1382 H 0.4874 0.7070 1.0293 0.0930 0.1919 Uiso R . . 5 2 . 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 0.0310(9) 0.0430(11) 0.0399(10) -0.0023(9) -0.0004(8) 0.0029(8) C2 0.0398(11) 0.0429(11) 0.0357(10) 0.0007(8) 0.0021(8) 0.0038(9) C3 0.0375(10) 0.0358(10) 0.0360(10) 0.0007(8) 0.0034(8) 0.0001(8) C4 0.0391(10) 0.0341(10) 0.0382(10) 0.0023(8) 0.0058(8) 0.0021(8) C5 0.0459(11) 0.0397(11) 0.0392(11) -0.0019(9) 0.0057(9) 0.0042(9) C6 0.0464(12) 0.0438(11) 0.0366(10) -0.0022(9) 0.0001(9) -0.0002(9) C7 0.0355(10) 0.0410(11) 0.0416(11) -0.0002(9) 0.0004(8) -0.0012(8) C8 0.0368(10) 0.0500(12) 0.0456(12) -0.0026(10) -0.0031(9) -0.0005(9) C9 0.0348(10) 0.0483(12) 0.0370(10) 0.0015(9) -0.0038(8) 0.0006(9) C10 0.0447(12) 0.0554(13) 0.0432(12) -0.0017(10) 0.0051(9) 0.0009(10) C11 0.0543(14) 0.0585(14) 0.0503(13) 0.0055(11) 0.0132(11) -0.0078(11) C12 0.0567(14) 0.0473(13) 0.0546(14) 0.0058(11) 0.0041(11) -0.0032(11) C13 0.0396(11) 0.0486(12) 0.0455(12) 0.0015(10) -0.0028(9) 0.0038(9) C14 0.0445(12) 0.0526(14) 0.0618(15) -0.0049(11) 0.0010(11) 0.0093(10) C15 0.0462(12) 0.0458(12) 0.0559(13) -0.0077(10) 0.0057(10) 0.0078(10) C16 0.0567(14) 0.0447(13) 0.0695(16) 0.0007(11) 0.0061(12) 0.0103(11) C17 0.0574(15) 0.0427(13) 0.0763(17) -0.0027(12) 0.0088(13) 0.0001(11) C18 0.0492(13) 0.0478(13) 0.0619(15) -0.0118(11) 0.0085(11) -0.0013(10) C19 0.0470(12) 0.0448(12) 0.0465(12) -0.0110(9) 0.0063(9) 0.0031(9) C20 0.0547(13) 0.0471(12) 0.0469(12) -0.0109(10) -0.0002(10) 0.0019(10) C21 0.0385(11) 0.0459(12) 0.0424(11) -0.0074(9) -0.0014(9) 0.0012(9) C22 0.0470(12) 0.0430(12) 0.0613(14) -0.0027(10) 0.0057(11) -0.0035(10) C23 0.0471(13) 0.0509(13) 0.0641(15) -0.0004(11) 0.0188(11) -0.0020(10) C24 0.0422(11) 0.0472(12) 0.0527(13) -0.0042(10) 0.0129(10) 0.0028(9) C25 0.0367(10) 0.0355(10) 0.0402(10) -0.0034(8) 0.0053(8) 0.0007(8) C26 0.0314(10) 0.0514(12) 0.0382(10) 0.0030(9) -0.0019(8) 0.0009(9) C27 0.0482(12) 0.0405(11) 0.0525(13) -0.0073(10) 0.0087(10) 0.0019(9) C28 0.0309(9) 0.0470(11) 0.0361(10) -0.0020(9) -0.0006(8) 0.0007(8) O29 0.0369(7) 0.0507(8) 0.0439(8) -0.0070(7) 0.0060(6) 0.0043(6) C30 0.043(3) 0.068(4) 0.055(3) -0.006(3) 0.016(2) -0.002(2) C31 0.057(2) 0.082(3) 0.055(2) -0.007(2) 0.0204(18) 0.0072(19) C32 0.082(4) 0.105(6) 0.081(3) -0.008(4) 0.037(3) -0.007(4) O33 0.0321(7) 0.0604(9) 0.0423(8) 0.0017(7) -0.0003(6) 0.0003(6) C34 0.0325(10) 0.0553(13) 0.0507(13) -0.0034(10) -0.0038(9) 0.0009(9) C35 0.0406(12) 0.0804(18) 0.0543(14) 0.0026(13) 0.0024(10) -0.0053(12) C36 0.0412(12) 0.0775(18) 0.0625(15) -0.0041(13) 0.0015(11) -0.0067(12) O37 0.0584(10) 0.0496(9) 0.0619(10) -0.0025(8) -0.0006(8) -0.0070(8) C38 0.065(2) 0.097(3) 0.071(3) 0.018(2) 0.0082(18) -0.022(2) C39 0.066(3) 0.187(5) 0.087(3) 0.007(3) 0.007(2) -0.004(3) C40 0.087(3) 0.210(7) 0.107(3) 0.013(5) 0.028(3) -0.004(5) O41 0.0419(8) 0.0529(9) 0.0342(7) -0.0006(6) 0.0018(6) 0.0033(7) C42 0.0583(15) 0.0796(18) 0.0395(12) 0.0048(12) -0.0054(11) 0.0031(13) C43 0.082(2) 0.095(2) 0.0536(16) 0.0214(15) -0.0013(14) 0.0001(17) C44 0.106(3) 0.141(4) 0.080(2) 0.015(2) 0.038(2) 0.004(3) C101 0.0378(10) 0.0386(11) 0.0497(12) 0.0112(9) 0.0082(9) -0.0018(8) C102 0.0477(12) 0.0428(11) 0.0416(11) 0.0041(9) 0.0119(9) 0.0052(9) C103 0.0448(11) 0.0353(10) 0.0328(10) -0.0026(8) 0.0057(8) 0.0032(8) C104 0.0407(10) 0.0348(10) 0.0351(10) -0.0028(8) 0.0050(8) 0.0049(8) C105 0.0449(11) 0.0402(11) 0.0385(10) 0.0032(9) 0.0071(9) 0.0040(9) C106 0.0389(11) 0.0441(11) 0.0466(12) -0.0011(9) 0.0066(9) -0.0008(9) C107 0.0409(11) 0.0426(11) 0.0375(10) -0.0067(9) -0.0023(8) 0.0036(9) C108 0.0424(12) 0.0571(14) 0.0484(12) -0.0069(10) -0.0094(10) 0.0045(10) C109 0.0309(10) 0.0504(12) 0.0515(12) 0.0009(10) -0.0067(9) 0.0048(9) C110 0.0333(11) 0.0514(13) 0.0741(16) -0.0003(12) -0.0093(11) -0.0002(10) C111 0.0324(11) 0.0601(15) 0.0789(18) 0.0141(13) 0.0043(11) 0.0008(10) C112 0.0381(11) 0.0630(15) 0.0594(14) 0.0119(12) 0.0097(10) 0.0088(11) C113 0.0346(10) 0.0509(12) 0.0501(12) 0.0024(10) 0.0028(9) 0.0080(9) C114 0.0497(13) 0.0549(14) 0.0485(13) -0.0041(10) 0.0067(10) 0.0081(11) C115 0.0481(12) 0.0461(12) 0.0322(10) -0.0055(9) 0.0004(8) 0.0016(9) C116 0.0524(12) 0.0458(12) 0.0375(11) -0.0014(9) 0.0044(9) -0.0040(10) C117 0.0568(13) 0.0397(11) 0.0394(11) 0.0004(9) -0.0034(9) 0.0005(10) C118 0.0479(12) 0.0457(12) 0.0380(11) -0.0038(9) -0.0044(9) 0.0013(9) C119 0.0490(12) 0.0446(11) 0.0306(10) -0.0042(8) -0.0049(8) -0.0051(9) C120 0.0538(13) 0.0488(13) 0.0443(12) -0.0030(10) -0.0079(10) -0.0132(10) C121 0.0406(11) 0.0462(12) 0.0479(12) 0.0102(10) -0.0033(9) -0.0089(9) C122 0.0431(12) 0.0569(14) 0.0658(15) 0.0145(12) -0.0106(11) -0.0134(11) C123 0.0331(11) 0.0555(15) 0.091(2) 0.0172(14) -0.0037(12) -0.0048(10) C124 0.0381(11) 0.0449(12) 0.0776(17) 0.0126(12) 0.0136(11) 0.0002(9) C125 0.0497(12) 0.0352(10) 0.0335(10) -0.0019(8) -0.0005(8) 0.0063(9) C126 0.0273(9) 0.0455(11) 0.0491(12) 0.0031(9) -0.0001(8) 0.0038(8) C127 0.0552(13) 0.0388(11) 0.0314(10) -0.0014(8) -0.0034(9) 0.0014(9) C128 0.0339(10) 0.0402(11) 0.0430(11) 0.0092(9) 0.0024(8) -0.0027(8) O129 0.0581(9) 0.0435(8) 0.0353(7) 0.0038(6) -0.0030(6) 0.0072(7) C130 0.0762(17) 0.0573(15) 0.0378(12) 0.0015(10) -0.0030(11) 0.0057(13) C131 0.085(2) 0.0764(19) 0.0478(14) 0.0115(13) -0.0041(13) 0.0035(16) C132 0.110(3) 0.118(3) 0.0445(15) 0.0111(17) -0.0093(16) 0.002(2) O133 0.0389(7) 0.0424(8) 0.0427(8) 0.0020(6) -0.0025(6) 0.0058(6) C134 0.0604(18) 0.0472(19) 0.0449(19) 0.0056(16) -0.0041(17) 0.0105(15) C135 0.066(2) 0.0464(18) 0.063(2) 0.0093(15) 0.0043(16) -0.0089(16) C136 0.090(3) 0.052(3) 0.077(3) 0.016(2) 0.014(3) 0.006(2) O137 0.0668(10) 0.0402(8) 0.0461(8) 0.0022(7) -0.0059(7) 0.0027(7) C138 0.114(2) 0.0445(14) 0.0632(17) -0.0089(12) -0.0004(16) 0.0119(15) C139 0.099(4) 0.0504(18) 0.093(3) 0.0010(19) 0.010(2) 0.018(2) C140 0.123(4) 0.065(2) 0.109(3) 0.014(2) -0.017(3) 0.006(2) O141 0.0399(8) 0.0489(8) 0.0484(8) 0.0022(7) 0.0028(6) -0.0011(6) C142 0.0530(16) 0.0452(15) 0.0442(15) -0.0008(12) 0.0021(12) -0.0031(13) C143 0.076(2) 0.061(2) 0.0474(17) -0.0013(15) -0.0111(16) 0.0106(17) C144 0.081(4) 0.062(2) 0.061(2) 0.0083(16) -0.010(2) 0.004(2) C230 0.041(4) 0.072(5) 0.055(4) -0.006(4) 0.008(3) -0.004(3) C231 0.067(3) 0.087(4) 0.062(3) -0.001(3) 0.009(3) -0.002(3) C232 0.082(5) 0.104(7) 0.080(4) -0.001(5) 0.034(4) -0.006(5) C238 0.065(4) 0.102(4) 0.075(5) 0.016(4) 0.012(4) -0.021(4) C239 0.072(5) 0.196(6) 0.093(5) 0.004(5) 0.011(4) -0.007(5) C240 0.085(5) 0.207(8) 0.109(5) 0.015(7) 0.032(4) -0.004(6) C342 0.066(6) 0.045(5) 0.049(6) 0.007(5) 0.001(5) -0.002(5) C343 0.074(4) 0.061(4) 0.050(4) -0.001(3) -0.010(4) 0.011(4) C344 0.082(6) 0.062(4) 0.063(4) 0.008(4) -0.010(4) 0.006(5) C339 0.099(6) 0.051(4) 0.096(5) 0.006(4) 0.013(5) 0.015(5) C340 0.124(5) 0.066(4) 0.113(5) 0.008(4) -0.019(5) 0.010(4) C334 0.064(3) 0.053(4) 0.054(4) 0.002(3) -0.007(4) 0.011(3) C335 0.082(4) 0.055(4) 0.070(4) 0.013(3) 0.001(4) -0.013(3) C336 0.099(5) 0.059(4) 0.082(5) 0.019(4) 0.010(5) 0.006(4) _refine_ls_extinction_method None #_oxford_refine_ls_scale 2.105(6) 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 . 1.519(3) yes C1 . C24 . 1.392(3) yes C1 . C28 . 1.401(3) yes C2 . C3 . 1.526(3) yes C2 . H22 . 1.016 no C2 . H21 . 0.999 no C3 . C4 . 1.405(3) yes C3 . C25 . 1.394(3) yes C4 . C5 . 1.385(3) yes C4 . C104 . 1.497(3) yes C5 . C6 . 1.391(3) yes C5 . H51 . 0.971 no C6 . C7 . 1.388(3) yes C6 . H61 . 1.003 no C7 . C8 . 1.513(3) yes C7 . C25 . 1.394(3) yes C8 . C9 . 1.513(3) yes C8 . H81 . 0.988 no C8 . H82 . 1.027 no C9 . C10 . 1.393(3) yes C9 . C26 . 1.400(3) yes C10 . C11 . 1.378(3) yes C10 . H101 . 0.977 no C11 . C12 . 1.378(3) yes C11 . H111 . 0.972 no C12 . C13 . 1.388(3) yes C12 . H121 . 0.988 no C13 . C14 . 1.524(3) yes C13 . C26 . 1.391(3) yes C14 . C15 . 1.518(3) yes C14 . H141 . 1.022 no C14 . H142 . 1.050 no C15 . C16 . 1.380(3) yes C15 . C27 . 1.393(3) yes C16 . C17 . 1.388(3) yes C16 . H161 . 0.997 no C17 . C18 . 1.376(3) yes C17 . H171 . 0.990 no C18 . C19 . 1.392(3) yes C18 . H181 . 0.976 no C19 . C20 . 1.513(3) yes C19 . C27 . 1.397(3) yes C20 . C21 . 1.522(3) yes C20 . H201 . 1.059 no C20 . H202 . 1.012 no C21 . C22 . 1.384(3) yes C21 . C28 . 1.388(3) yes C22 . C23 . 1.393(3) yes C22 . H221 . 0.991 no C23 . C24 . 1.378(3) yes C23 . H231 . 0.987 no C24 . H241 . 1.001 no C25 . O29 . 1.386(2) yes C26 . O33 . 1.395(2) yes C27 . O37 . 1.379(3) yes C28 . O41 . 1.388(2) yes O29 . C30 . 1.465(7) yes O29 . C230 . 1.409(12) yes C30 . C31 . 1.506(7) yes C30 . H302 . 1.005 no C30 . H301 . 1.004 no C31 . C32 . 1.514(12) yes C31 . H312 . 0.998 no C31 . H311 . 1.004 no C32 . H323 . 0.971 no C32 . H321 . 0.986 no C32 . H322 . 0.981 no O33 . C34 . 1.436(2) yes C34 . C35 . 1.501(3) yes C34 . H341 . 1.023 no C34 . H342 . 1.012 no C35 . C36 . 1.513(3) yes C35 . H351 . 1.002 no C35 . H352 . 1.003 no C36 . H362 . 1.004 no C36 . H363 . 0.989 no C36 . H361 . 0.996 no O37 . C38 . 1.446(4) yes O37 . C238 . 1.483(12) yes C38 . C39 . 1.446(6) yes C38 . H382 . 1.017 no C38 . H381 . 1.034 no C39 . C40 . 1.561(7) yes C39 . H392 . 1.010 no C39 . H391 . 1.030 no C40 . H402 . 1.007 no C40 . H401 . 1.008 no C40 . H403 . 1.010 no O41 . C42 . 1.434(3) yes C42 . C43 . 1.516(4) yes C42 . H422 . 1.006 no C42 . H421 . 1.014 no C43 . C44 . 1.479(5) yes C43 . H432 . 1.072 no C43 . H431 . 1.037 no C44 . H442 . 0.990 no C44 . H441 . 1.017 no C44 . H443 . 0.992 no C101 . C102 . 1.522(3) yes C101 . C124 . 1.398(3) yes C101 . C128 . 1.391(3) yes C102 . C103 . 1.524(3) yes C102 . H1022 . 1.007 no C102 . H1021 . 1.024 no C103 . C104 . 1.408(3) yes C103 . C125 . 1.402(3) yes C104 . C105 . 1.385(3) yes C105 . C106 . 1.386(3) yes C105 . H1051 . 0.967 no C106 . C107 . 1.388(3) yes C106 . H1061 . 0.970 no C107 . C108 . 1.528(3) yes C107 . C125 . 1.388(3) yes C108 . C109 . 1.512(3) yes C108 . H1081 . 1.018 no C108 . H1082 . 1.001 no C109 . C110 . 1.395(3) yes C109 . C126 . 1.393(3) yes C110 . C111 . 1.382(3) yes C110 . H1101 . 0.970 no C111 . C112 . 1.366(3) yes C111 . H1111 . 0.967 no C112 . C113 . 1.392(3) yes C112 . H1121 . 0.914 no C113 . C114 . 1.512(3) yes C113 . C126 . 1.398(3) yes C114 . C115 . 1.523(3) yes C114 . H1142 . 0.982 no C114 . H1141 . 0.993 no C115 . C116 . 1.389(3) yes C115 . C127 . 1.388(3) yes C116 . C117 . 1.388(3) yes C116 . H1161 . 1.006 no C117 . C118 . 1.374(3) yes C117 . H1171 . 0.952 no C118 . C119 . 1.395(3) yes C118 . H1181 . 0.999 no C119 . C120 . 1.519(3) yes C119 . C127 . 1.400(3) yes C120 . C121 . 1.513(3) yes C120 . H1202 . 0.983 no C120 . H1201 . 1.009 no C121 . C122 . 1.392(3) yes C121 . C128 . 1.399(3) yes C122 . C123 . 1.374(4) yes C122 . H1221 . 0.982 no C123 . C124 . 1.378(4) yes C123 . H1231 . 0.991 no C124 . H1241 . 1.016 no C125 . O129 . 1.391(2) yes C126 . O141 . 1.383(2) yes C127 . O137 . 1.392(2) yes C128 . O133 . 1.382(2) yes O129 . C130 . 1.436(3) yes C130 . C131 . 1.493(3) yes C130 . H1301 . 1.006 no C130 . H1302 . 0.992 no C131 . C132 . 1.511(4) yes C131 . H1311 . 1.037 no C131 . H1312 . 0.983 no C132 . H1321 . 0.978 no C132 . H1323 . 0.984 no C132 . H1322 . 0.990 no O133 . C134 . 1.443(3) yes O133 . C334 . 1.422(9) yes C134 . C135 . 1.482(5) yes C134 . H1342 . 1.007 no C134 . H1341 . 1.012 no C135 . C136 . 1.527(6) yes C135 . H1352 . 0.996 no C135 . H1351 . 0.961 no C136 . H1362 . 0.956 no C136 . H1361 . 0.989 no C136 . H1363 . 0.987 no O137 . C138 . 1.427(3) yes C138 . C139 . 1.527(5) yes C138 . H1384 . 0.950 no C138 . H1381 . 0.950 no C138 . C339 . 1.525(15) yes C138 . H1383 . 0.950 no C138 . H1382 . 0.950 no C139 . C140 . 1.495(6) yes C139 . H1392 . 0.968 no C139 . H1391 . 1.030 no C140 . H1403 . 1.016 no C140 . H1401 . 1.003 no C140 . H1402 . 1.006 no O141 . C142 . 1.444(3) yes O141 . C342 . 1.541(10) yes C142 . C143 . 1.493(4) yes C142 . H1422 . 1.009 no C142 . H1421 . 1.004 no C143 . C144 . 1.544(6) yes C143 . H1432 . 0.999 no C143 . H1431 . 0.993 no C144 . H1443 . 0.948 no C144 . H1441 . 0.948 no C144 . H1442 . 0.940 no C230 . C231 . 1.479(13) yes C230 . H2301 . 0.989 no C230 . H2302 . 0.982 no C231 . C232 . 1.57(2) yes C231 . H2311 . 1.002 no C231 . H2312 . 0.996 no C232 . H2322 . 0.972 no C232 . H2323 . 0.975 no C232 . H2321 . 0.981 no C238 . C239 . 1.501(18) yes C238 . H2381 . 0.982 no C238 . H2382 . 0.985 no C239 . C240 . 1.68(2) yes C239 . H2391 . 0.986 no C239 . H2392 . 0.988 no C240 . H2401 . 0.974 no C240 . H2403 . 0.972 no C240 . H2402 . 0.971 no C342 . C343 . 1.499(13) yes C342 . H3421 . 0.976 no C342 . H3422 . 0.980 no C343 . C344 . 1.548(17) yes C343 . H3431 . 0.975 no C343 . H3432 . 0.974 no C344 . H3441 . 0.963 no C344 . H3443 . 0.966 no C344 . H3442 . 0.968 no C339 . C340 . 1.504(16) yes C339 . H3391 . 0.967 no C339 . H3392 . 0.969 no C340 . H3401 . 0.970 no C340 . H3403 . 0.967 no C340 . H3402 . 0.974 no C334 . C335 . 1.458(13) yes C334 . H3341 . 0.977 no C334 . H3342 . 0.971 no C335 . C336 . 1.572(17) yes C335 . H3351 . 0.987 no C335 . H3352 . 0.984 no C336 . H3361 . 0.979 no C336 . H3362 . 0.978 no C336 . H3363 . 0.982 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 . C24 . 119.72(18) yes C2 . C1 . C28 . 122.25(18) yes C24 . C1 . C28 . 117.96(19) yes C1 . C2 . C3 . 109.49(16) yes C1 . C2 . H22 . 111.5 no C3 . C2 . H22 . 109.0 no C1 . C2 . H21 . 109.2 no C3 . C2 . H21 . 110.4 no H22 . C2 . H21 . 107.3 no C2 . C3 . C4 . 122.87(18) yes C2 . C3 . C25 . 118.17(17) yes C4 . C3 . C25 . 118.57(18) yes C3 . C4 . C5 . 118.96(18) yes C3 . C4 . C104 . 121.05(18) yes C5 . C4 . C104 . 119.96(17) yes C4 . C5 . C6 . 121.31(19) yes C4 . C5 . H51 . 118.4 no C6 . C5 . H51 . 120.3 no C5 . C6 . C7 . 120.79(19) yes C5 . C6 . H61 . 116.9 no C7 . C6 . H61 . 122.3 no C6 . C7 . C8 . 122.23(19) yes C6 . C7 . C25 . 117.40(18) yes C8 . C7 . C25 . 119.89(18) yes C7 . C8 . C9 . 109.98(17) yes C7 . C8 . H81 . 107.6 no C9 . C8 . H81 . 111.2 no C7 . C8 . H82 . 109.4 no C9 . C8 . H82 . 109.4 no H81 . C8 . H82 . 109.2 no C8 . C9 . C10 . 120.0(2) yes C8 . C9 . C26 . 122.18(19) yes C10 . C9 . C26 . 117.7(2) yes C9 . C10 . C11 . 121.1(2) yes C9 . C10 . H101 . 117.3 no C11 . C10 . H101 . 121.6 no C10 . C11 . C12 . 120.0(2) yes C10 . C11 . H111 . 120.2 no C12 . C11 . H111 . 119.7 no C11 . C12 . C13 . 121.1(2) yes C11 . C12 . H121 . 120.6 no C13 . C12 . H121 . 118.3 no C12 . C13 . C14 . 119.7(2) yes C12 . C13 . C26 . 118.2(2) yes C14 . C13 . C26 . 122.1(2) yes C13 . C14 . C15 . 110.13(18) yes C13 . C14 . H141 . 112.1 no C15 . C14 . H141 . 106.7 no C13 . C14 . H142 . 110.1 no C15 . C14 . H142 . 110.5 no H141 . C14 . H142 . 107.3 no C14 . C15 . C16 . 122.1(2) yes C14 . C15 . C27 . 119.5(2) yes C16 . C15 . C27 . 118.1(2) yes C15 . C16 . C17 . 121.0(2) yes C15 . C16 . H161 . 118.2 no C17 . C16 . H161 . 120.8 no C16 . C17 . C18 . 119.9(2) yes C16 . C17 . H171 . 119.7 no C18 . C17 . H171 . 120.4 no C17 . C18 . C19 . 121.0(2) yes C17 . C18 . H181 . 120.0 no C19 . C18 . H181 . 119.0 no C18 . C19 . C20 . 121.8(2) yes C18 . C19 . C27 . 117.7(2) yes C20 . C19 . C27 . 120.0(2) yes C19 . C20 . C21 . 109.45(18) yes C19 . C20 . H201 . 109.1 no C21 . C20 . H201 . 110.4 no C19 . C20 . H202 . 108.8 no C21 . C20 . H202 . 107.1 no H201 . C20 . H202 . 111.9 no C20 . C21 . C22 . 118.6(2) yes C20 . C21 . C28 . 122.8(2) yes C22 . C21 . C28 . 118.47(19) yes C21 . C22 . C23 . 121.1(2) yes C21 . C22 . H221 . 120.8 no C23 . C22 . H221 . 118.0 no C22 . C23 . C24 . 119.4(2) yes C22 . C23 . H231 . 121.3 no C24 . C23 . H231 . 119.3 no C1 . C24 . C23 . 121.3(2) yes C1 . C24 . H241 . 119.6 no C23 . C24 . H241 . 119.1 no C7 . C25 . C3 . 122.68(18) yes C7 . C25 . O29 . 118.85(17) yes C3 . C25 . O29 . 118.21(17) yes C9 . C26 . C13 . 121.93(19) yes C9 . C26 . O33 . 118.71(19) yes C13 . C26 . O33 . 119.32(19) yes C19 . C27 . C15 . 121.9(2) yes C19 . C27 . O37 . 119.1(2) yes C15 . C27 . O37 . 118.8(2) yes C1 . C28 . C21 . 121.72(19) yes C1 . C28 . O41 . 118.79(18) yes C21 . C28 . O41 . 119.44(18) yes C25 . O29 . C30 . 109.2(3) yes C25 . O29 . C230 . 120.4(6) yes O29 . C30 . C31 . 106.4(4) yes O29 . C30 . H302 . 108.6 no C31 . C30 . H302 . 111.6 no O29 . C30 . H301 . 107.3 no C31 . C30 . H301 . 114.1 no H302 . C30 . H301 . 108.7 no C30 . C31 . C32 . 113.7(4) yes C30 . C31 . H312 . 109.4 no C32 . C31 . H312 . 108.8 no C30 . C31 . H311 . 111.8 no C32 . C31 . H311 . 105.9 no H312 . C31 . H311 . 106.9 no C31 . C32 . H323 . 104.8 no C31 . C32 . H321 . 103.0 no H323 . C32 . H321 . 113.4 no C31 . C32 . H322 . 106.9 no H323 . C32 . H322 . 113.6 no H321 . C32 . H322 . 113.8 no C26 . O33 . C34 . 113.20(15) yes O33 . C34 . C35 . 108.18(18) yes O33 . C34 . H341 . 108.3 no C35 . C34 . H341 . 110.0 no O33 . C34 . H342 . 110.0 no C35 . C34 . H342 . 106.4 no H341 . C34 . H342 . 113.7 no C34 . C35 . C36 . 112.3(2) yes C34 . C35 . H351 . 110.6 no C36 . C35 . H351 . 107.4 no C34 . C35 . H352 . 107.6 no C36 . C35 . H352 . 110.1 no H351 . C35 . H352 . 108.8 no C35 . C36 . H362 . 111.1 no C35 . C36 . H363 . 109.2 no H362 . C36 . H363 . 110.1 no C35 . C36 . H361 . 108.8 no H362 . C36 . H361 . 109.3 no H363 . C36 . H361 . 108.2 no C27 . O37 . C38 . 112.7(2) yes C27 . O37 . C238 . 111.4(6) yes O37 . C38 . C39 . 112.1(3) yes O37 . C38 . H382 . 105.1 no C39 . C38 . H382 . 108.6 no O37 . C38 . H381 . 106.8 no C39 . C38 . H381 . 112.9 no H382 . C38 . H381 . 111.1 no C38 . C39 . C40 . 108.8(4) yes C38 . C39 . H392 . 109.2 no C40 . C39 . H392 . 111.4 no C38 . C39 . H391 . 107.9 no C40 . C39 . H391 . 104.3 no H392 . C39 . H391 . 114.9 no C39 . C40 . H402 . 109.1 no C39 . C40 . H401 . 103.7 no H402 . C40 . H401 . 114.1 no C39 . C40 . H403 . 102.3 no H402 . C40 . H403 . 114.1 no H401 . C40 . H403 . 112.3 no C28 . O41 . C42 . 112.83(16) yes O41 . C42 . C43 . 108.2(2) yes O41 . C42 . H422 . 109.1 no C43 . C42 . H422 . 106.8 no O41 . C42 . H421 . 110.5 no C43 . C42 . H421 . 111.6 no H422 . C42 . H421 . 110.6 no C42 . C43 . C44 . 112.3(3) yes C42 . C43 . H432 . 117.9 no C44 . C43 . H432 . 100.9 no C42 . C43 . H431 . 113.5 no C44 . C43 . H431 . 103.2 no H432 . C43 . H431 . 107.4 no C43 . C44 . H442 . 107.9 no C43 . C44 . H441 . 106.1 no H442 . C44 . H441 . 110.2 no C43 . C44 . H443 . 104.7 no H442 . C44 . H443 . 114.3 no H441 . C44 . H443 . 113.0 no C102 . C101 . C124 . 121.4(2) yes C102 . C101 . C128 . 120.59(18) yes C124 . C101 . C128 . 117.8(2) yes C101 . C102 . C103 . 111.26(16) yes C101 . C102 . H1022 . 108.6 no C103 . C102 . H1022 . 104.8 no C101 . C102 . H1021 . 109.3 no C103 . C102 . H1021 . 111.0 no H1022 . C102 . H1021 . 111.7 no C102 . C103 . C104 . 120.77(18) yes C102 . C103 . C125 . 121.30(18) yes C104 . C103 . C125 . 117.79(18) yes C4 . C104 . C103 . 121.66(18) yes C4 . C104 . C105 . 118.83(18) yes C103 . C104 . C105 . 119.50(19) yes C104 . C105 . C106 . 121.27(19) yes C104 . C105 . H1051 . 119.3 no C106 . C105 . H1051 . 119.5 no C105 . C106 . C107 . 120.51(19) yes C105 . C106 . H1061 . 119.0 no C107 . C106 . H1061 . 120.4 no C106 . C107 . C108 . 120.0(2) yes C106 . C107 . C125 . 118.10(19) yes C108 . C107 . C125 . 121.86(19) yes C107 . C108 . C109 . 110.33(17) yes C107 . C108 . H1081 . 107.0 no C109 . C108 . H1081 . 112.0 no C107 . C108 . H1082 . 108.0 no C109 . C108 . H1082 . 110.8 no H1081 . C108 . H1082 . 108.6 no C108 . C109 . C110 . 121.9(2) yes C108 . C109 . C126 . 120.0(2) yes C110 . C109 . C126 . 117.7(2) yes C109 . C110 . C111 . 121.0(2) yes C109 . C110 . H1101 . 119.5 no C111 . C110 . H1101 . 119.5 no C110 . C111 . C112 . 119.9(2) yes C110 . C111 . H1111 . 119.7 no C112 . C111 . H1111 . 120.4 no C111 . C112 . C113 . 121.5(2) yes C111 . C112 . H1121 . 121.0 no C113 . C112 . H1121 . 117.4 no C112 . C113 . C114 . 121.9(2) yes C112 . C113 . C126 . 117.6(2) yes C114 . C113 . C126 . 120.1(2) yes C113 . C114 . C115 . 109.94(18) yes C113 . C114 . H1142 . 107.0 no C115 . C114 . H1142 . 108.6 no C113 . C114 . H1141 . 109.9 no C115 . C114 . H1141 . 110.8 no H1142 . C114 . H1141 . 110.5 no C114 . C115 . C116 . 119.7(2) yes C114 . C115 . C127 . 121.9(2) yes C116 . C115 . C127 . 118.3(2) yes C115 . C116 . C117 . 120.8(2) yes C115 . C116 . H1161 . 118.8 no C117 . C116 . H1161 . 120.4 no C116 . C117 . C118 . 119.8(2) yes C116 . C117 . H1171 . 121.9 no C118 . C117 . H1171 . 118.3 no C117 . C118 . C119 . 121.3(2) yes C117 . C118 . H1181 . 121.5 no C119 . C118 . H1181 . 117.0 no C118 . C119 . C120 . 119.7(2) yes C118 . C119 . C127 . 117.6(2) yes C120 . C119 . C127 . 122.6(2) yes C119 . C120 . C121 . 111.02(18) yes C119 . C120 . H1202 . 111.2 no C121 . C120 . H1202 . 106.2 no C119 . C120 . H1201 . 111.2 no C121 . C120 . H1201 . 107.0 no H1202 . C120 . H1201 . 109.9 no C120 . C121 . C122 . 121.6(2) yes C120 . C121 . C128 . 120.81(19) yes C122 . C121 . C128 . 117.5(2) yes C121 . C122 . C123 . 121.2(2) yes C121 . C122 . H1221 . 118.3 no C123 . C122 . H1221 . 120.6 no C122 . C123 . C124 . 120.4(2) yes C122 . C123 . H1231 . 121.0 no C124 . C123 . H1231 . 118.6 no C101 . C124 . C123 . 120.6(2) yes C101 . C124 . H1241 . 119.6 no C123 . C124 . H1241 . 119.8 no C103 . C125 . C107 . 122.63(19) yes C103 . C125 . O129 . 118.51(18) yes C107 . C125 . O129 . 118.84(18) yes C113 . C126 . C109 . 121.8(2) yes C113 . C126 . O141 . 119.34(19) yes C109 . C126 . O141 . 118.64(19) yes C119 . C127 . C115 . 122.0(2) yes C119 . C127 . O137 . 119.2(2) yes C115 . C127 . O137 . 118.7(2) yes C121 . C128 . C101 . 122.20(19) yes C121 . C128 . O133 . 118.54(19) yes C101 . C128 . O133 . 119.03(18) yes C125 . O129 . C130 . 111.83(16) yes O129 . C130 . C131 . 109.1(2) yes O129 . C130 . H1301 . 108.9 no C131 . C130 . H1301 . 113.4 no O129 . C130 . H1302 . 110.7 no C131 . C130 . H1302 . 106.6 no H1301 . C130 . H1302 . 108.1 no C130 . C131 . C132 . 111.5(3) yes C130 . C131 . H1311 . 108.0 no C132 . C131 . H1311 . 108.3 no C130 . C131 . H1312 . 107.0 no C132 . C131 . H1312 . 108.6 no H1311 . C131 . H1312 . 113.5 no C131 . C132 . H1321 . 111.4 no C131 . C132 . H1323 . 107.7 no H1321 . C132 . H1323 . 109.4 no C131 . C132 . H1322 . 113.0 no H1321 . C132 . H1322 . 107.6 no H1323 . C132 . H1322 . 107.6 no C128 . O133 . C134 . 115.4(2) yes C128 . O133 . C334 . 113.8(5) yes O133 . C134 . C135 . 112.6(3) yes O133 . C134 . H1342 . 106.8 no C135 . C134 . H1342 . 112.5 no O133 . C134 . H1341 . 109.6 no C135 . C134 . H1341 . 103.8 no H1342 . C134 . H1341 . 111.7 no C134 . C135 . C136 . 111.5(3) yes C134 . C135 . H1352 . 109.6 no C136 . C135 . H1352 . 110.9 no C134 . C135 . H1351 . 109.2 no C136 . C135 . H1351 . 108.0 no H1352 . C135 . H1351 . 107.6 no C135 . C136 . H1362 . 110.3 no C135 . C136 . H1361 . 109.7 no H1362 . C136 . H1361 . 109.2 no C135 . C136 . H1363 . 107.4 no H1362 . C136 . H1363 . 110.9 no H1361 . C136 . H1363 . 109.3 no C127 . O137 . C138 . 113.43(17) yes O137 . C138 . C139 . 109.9(3) yes O137 . C138 . H1384 . 109.6 no C139 . C138 . H1384 . 109.0 no O137 . C138 . H1381 . 109.0 no C139 . C138 . H1381 . 109.8 no H1384 . C138 . H1381 . 109.5 no O137 . C138 . C339 . 103.9(7) yes O137 . C138 . H1383 . 110.0 no C339 . C138 . H1383 . 113.1 no O137 . C138 . H1382 . 109.9 no C339 . C138 . H1382 . 110.3 no H1383 . C138 . H1382 . 109.5 no C138 . C139 . C140 . 112.4(3) yes C138 . C139 . H1392 . 106.4 no C140 . C139 . H1392 . 100.9 no C138 . C139 . H1391 . 111.2 no C140 . C139 . H1391 . 108.2 no H1392 . C139 . H1391 . 117.4 no C139 . C140 . H1403 . 104.8 no C139 . C140 . H1401 . 111.7 no H1403 . C140 . H1401 . 113.0 no C139 . C140 . H1402 . 108.3 no H1403 . C140 . H1402 . 110.7 no H1401 . C140 . H1402 . 108.2 no C126 . O141 . C142 . 114.69(17) yes C126 . O141 . C342 . 111.6(5) yes O141 . C142 . C143 . 110.3(2) yes O141 . C142 . H1422 . 109.9 no C143 . C142 . H1422 . 110.3 no O141 . C142 . H1421 . 110.6 no C143 . C142 . H1421 . 107.9 no H1422 . C142 . H1421 . 107.9 no C142 . C143 . C144 . 110.6(3) yes C142 . C143 . H1432 . 108.2 no C144 . C143 . H1432 . 111.0 no C142 . C143 . H1431 . 109.1 no C144 . C143 . H1431 . 107.3 no H1432 . C143 . H1431 . 110.5 no C143 . C144 . H1443 . 107.3 no C143 . C144 . H1441 . 110.0 no H1443 . C144 . H1441 . 113.5 no C143 . C144 . H1442 . 109.0 no H1443 . C144 . H1442 . 106.6 no H1441 . C144 . H1442 . 110.4 no O29 . C230 . C231 . 110.7(6) yes O29 . C230 . H2301 . 108.4 no C231 . C230 . H2301 . 110.0 no O29 . C230 . H2302 . 109.6 no C231 . C230 . H2302 . 109.6 no H2301 . C230 . H2302 . 108.5 no C230 . C231 . C232 . 110.4(7) yes C230 . C231 . H2311 . 107.2 no C232 . C231 . H2311 . 110.1 no C230 . C231 . H2312 . 107.5 no C232 . C231 . H2312 . 113.0 no H2311 . C231 . H2312 . 108.3 no C231 . C232 . H2322 . 104.1 no C231 . C232 . H2323 . 110.9 no H2322 . C232 . H2323 . 112.3 no C231 . C232 . H2321 . 104.3 no H2322 . C232 . H2321 . 113.3 no H2323 . C232 . H2321 . 111.4 no O37 . C238 . C239 . 109.0(8) yes O37 . C238 . H2381 . 110.0 no C239 . C238 . H2381 . 113.4 no O37 . C238 . H2382 . 106.9 no C239 . C238 . H2382 . 106.2 no H2381 . C238 . H2382 . 111.0 no C238 . C239 . C240 . 106.1(8) yes C238 . C239 . H2391 . 106.6 no C240 . C239 . H2391 . 104.9 no C238 . C239 . H2392 . 114.4 no C240 . C239 . H2392 . 114.0 no H2391 . C239 . H2392 . 110.1 no C239 . C240 . H2401 . 106.5 no C239 . C240 . H2403 . 112.8 no H2401 . C240 . H2403 . 109.3 no C239 . C240 . H2402 . 108.0 no H2401 . C240 . H2402 . 111.8 no H2403 . C240 . H2402 . 108.4 no O141 . C342 . C343 . 108.3(6) yes O141 . C342 . H3421 . 107.9 no C343 . C342 . H3421 . 107.0 no O141 . C342 . H3422 . 110.8 no C343 . C342 . H3422 . 112.6 no H3421 . C342 . H3422 . 110.1 no C342 . C343 . C344 . 108.7(8) yes C342 . C343 . H3431 . 110.1 no C344 . C343 . H3431 . 113.6 no C342 . C343 . H3432 . 106.6 no C344 . C343 . H3432 . 107.3 no H3431 . C343 . H3432 . 110.3 no C343 . C344 . H3441 . 104.2 no C343 . C344 . H3443 . 111.4 no H3441 . C344 . H3443 . 109.6 no C343 . C344 . H3442 . 112.8 no H3441 . C344 . H3442 . 109.9 no H3443 . C344 . H3442 . 109.0 no C138 . C339 . C340 . 111.6(8) yes C138 . C339 . H3391 . 106.7 no C340 . C339 . H3391 . 102.5 no C138 . C339 . H3392 . 111.5 no C340 . C339 . H3392 . 112.8 no H3391 . C339 . H3392 . 111.3 no C339 . C340 . H3401 . 106.2 no C339 . C340 . H3403 . 114.3 no H3401 . C340 . H3403 . 109.4 no C339 . C340 . H3402 . 106.3 no H3401 . C340 . H3402 . 110.1 no H3403 . C340 . H3402 . 110.5 no O133 . C334 . C335 . 110.7(6) yes O133 . C334 . H3341 . 109.1 no C335 . C334 . H3341 . 110.7 no O133 . C334 . H3342 . 109.6 no C335 . C334 . H3342 . 105.7 no H3341 . C334 . H3342 . 111.0 no C334 . C335 . C336 . 109.0(7) yes C334 . C335 . H3351 . 108.4 no C336 . C335 . H3351 . 111.1 no C334 . C335 . H3352 . 109.9 no C336 . C335 . H3352 . 108.5 no H3351 . C335 . H3352 . 110.0 no C335 . C336 . H3361 . 105.9 no C335 . C336 . H3362 . 108.5 no H3361 . C336 . H3362 . 110.6 no C335 . C336 . H3363 . 110.8 no H3361 . C336 . H3363 . 110.0 no H3362 . C336 . H3363 . 111.0 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C135 . H1351 . O137 . 154.81(9) 0.961 2.523 3.418(7) yes C335 . H3352 . O129 . 146.3(2) 0.984 2.590 3.451(7) yes C230 . H2302 . O33 . 129.5(3) 0.982 2.506 3.221(7) yes _database_code_depnum_ccdc_archive 'CCDC 926580' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_PE_52 #TrackingRef 'PE_52.cif' _exptl_special_details ; ; _refine_special_details ; ? ; _cell_length_a 38.6680(10) _cell_length_b 9.91309(18) _cell_length_c 38.2857(9) _cell_angle_alpha 90 _cell_angle_beta 99.843(2) _cell_angle_gamma 90 _cell_volume 14459.6(6) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c ' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z x,-y,z+1/2 -x,y,-z+1/2 x+1/2,-y+1/2,z+1/2 -x+1/2,y+1/2,-z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Hg -4.2923 7.6849 20.6809 0.5450 19.0417 8.4484 21.6575 1.5729 5.9676 38.3246 12.6089 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 16 _chemical_formula_sum 'C40 H47 Cl1 Hg1 O4' _chemical_formula_moiety 'C40 H47 Cl1 Hg1 O4' _chemical_compound_source ? _chemical_formula_weight 827.85 _cell_measurement_reflns_used 26969 _cell_measurement_theta_min 5 _cell_measurement_theta_max 77 _cell_measurement_temperature 170 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_min 0.160 _exptl_crystal_size_mid 0.240 _exptl_crystal_size_max 0.580 _exptl_crystal_density_diffrn 1.521 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6656 _exptl_absorpt_coefficient_mu 8.618 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlis, (Oxford Diffraction, 2002)' _exptl_absorpt_correction_T_min 0.13 _exptl_absorpt_correction_T_max 0.25 _diffrn_measurement_device_type 'Oxford Diffraction XCALIBUR' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54180 _diffrn_measurement_method '\f & \w scans' _computing_data_collection 'Xcalibur, (Oxford Diffraction, 2002)' _computing_cell_refinement 'CrysAlis, (Oxford Diffraction, 2002)' _computing_data_reduction 'CrysAlis, (Oxford Diffraction, 2002)' _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 170 _diffrn_ambient_pressure 101 _diffrn_reflns_number 57921 _reflns_number_total 15129 _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_theta_min 4.609 _diffrn_reflns_theta_max 77.513 _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 74.412 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -48 _diffrn_reflns_limit_h_max 48 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -47 _diffrn_reflns_limit_l_max 48 _reflns_limit_h_min -48 _reflns_limit_h_max 48 _reflns_limit_k_min 0 _reflns_limit_k_max 12 _reflns_limit_l_min 0 _reflns_limit_l_max 48 #_oxford_diffrn_Wilson_B_factor 2.33 #_oxford_diffrn_Wilson_scale 0.51 _atom_sites_solution_primary Other _atom_sites_solution_hydrogens difmap _refine_diff_density_min -2.32 _refine_diff_density_max 1.27 #_oxford_reflns_threshold_expression_ref I>-10.0\s(I) _refine_ls_number_reflns 15129 _refine_ls_number_restraints 114 _refine_ls_number_parameters 910 #_oxford_refine_ls_R_factor_ref 0.0430 _refine_ls_wR_factor_ref 0.0944 _refine_ls_goodness_of_fit_ref 1.0165 _refine_ls_shift/su_max 0.0057190 _refine_ls_shift/su_mean 0.0001618 #_oxford_reflns_number_all 15129 _refine_ls_R_factor_all 0.0430 _refine_ls_wR_factor_all 0.0944 _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 14133 _refine_ls_R_factor_gt 0.0407 _refine_ls_wR_factor_gt 0.0899 _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr _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: 0.115E+04 0.182E+04 996. 298. ; 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 0.74675(11) 0.8616(5) 0.61983(14) 0.0410 1.0000 Uani . . . . . . C2 C 0.77198(12) 0.9284(5) 0.64900(13) 0.0372 1.0000 Uani . . . . . . C3 C 0.79789(10) 0.8277(4) 0.66910(10) 0.0288 1.0000 Uani . . . . . . C4 C 0.78669(9) 0.7156(4) 0.68631(11) 0.0256 1.0000 Uani . . . . . . C5 C 0.81040(10) 0.6178(4) 0.70139(11) 0.0282 1.0000 Uani . . . . . . C6 C 0.84559(11) 0.6291(4) 0.69914(11) 0.0294 1.0000 Uani . . . . . . C7 C 0.85799(10) 0.7415(4) 0.68324(9) 0.0239 1.0000 Uani . . . . . . C8 C 0.89690(10) 0.7517(4) 0.68026(11) 0.0295 1.0000 Uani . . . . . . C9 C 0.90871(10) 0.6251(4) 0.66377(11) 0.0284 1.0000 Uani . . . . . . C10 C 0.92986(11) 0.5286(5) 0.68380(12) 0.0364 1.0000 Uani . . . . . . C11 C 0.93552(13) 0.4032(6) 0.66998(15) 0.0471 1.0000 Uani . . . . . . C12 C 0.91888(13) 0.3702(5) 0.63599(14) 0.0449 1.0000 Uani . . . . . . C13 C 0.89865(11) 0.4642(5) 0.61461(12) 0.0353 1.0000 Uani . . . . . . C14 C 0.87773(12) 0.4264(5) 0.57863(13) 0.0409 1.0000 Uani . . . . . . C15 C 0.83871(13) 0.4291(5) 0.58130(12) 0.0383 1.0000 Uani . . . . . . C16 C 0.82697(14) 0.3568(6) 0.60805(15) 0.0506 1.0000 Uani . . . . . . C17 C 0.79265(16) 0.3681(8) 0.61272(19) 0.0692 1.0000 Uani . . . . . . C18 C 0.76980(15) 0.4535(7) 0.59202(18) 0.0625 1.0000 Uani . . . . . . C19 C 0.78052(13) 0.5237(5) 0.56465(13) 0.0416 1.0000 Uani . . . . . . C20 C 0.75496(14) 0.6225(5) 0.54322(13) 0.0468 1.0000 Uani . . . . . . C21 C 0.73867(12) 0.7139(5) 0.56781(13) 0.0418 1.0000 Uani . . . . . . C22 C 0.70287(13) 0.7053(6) 0.56992(16) 0.0516 1.0000 Uani . . . . . . C23 C 0.68891(12) 0.7773(7) 0.59485(17) 0.0566 1.0000 Uani . . . . . . C24 C 0.71074(13) 0.8521(6) 0.62015(16) 0.0514 1.0000 Uani . . . . . . C25 C 0.83387(10) 0.8407(4) 0.66902(11) 0.0279 1.0000 Uani . . . . . . C26 C 0.89520(10) 0.5930(4) 0.62837(11) 0.0287 1.0000 Uani . . . . . . C27 C 0.81470(12) 0.5084(5) 0.55872(11) 0.0363 1.0000 Uani . . . . . . C28 C 0.75938(10) 0.7983(5) 0.59190(12) 0.0353 1.0000 Uani . . . . . . O29 O 0.84587(8) 0.9539(3) 0.65299(8) 0.0331 1.0000 Uani . . . . . . C30 C 0.86224(13) 1.0550(5) 0.67704(13) 0.0388 1.0000 Uani . . . . . . C31 C 0.83655(16) 1.1393(5) 0.69357(15) 0.0482 1.0000 Uani . . . . . . C32 C 0.8553(2) 1.2535(6) 0.71509(19) 0.0732 1.0000 Uani . . . . . . O33 O 0.87532(8) 0.6867(3) 0.60756(8) 0.0353 1.0000 Uani . U . . . . C34 C 0.89530(16) 0.7948(6) 0.59534(15) 0.0524 1.0000 Uani . . . . . . C35 C 0.90406(19) 0.7640(8) 0.55937(18) 0.0699 1.0000 Uani . . . . . . C36 C 0.9202(2) 0.8838(9) 0.5439(2) 0.0862 1.0000 Uani . U . . . . O37 O 0.82545(9) 0.5780(3) 0.53081(8) 0.0411 1.0000 Uani . . . . . . C38 C 0.82754(15) 0.4940(6) 0.50052(13) 0.0486 1.0000 Uani . . . . . . C39 C 0.79231(17) 0.4468(7) 0.48163(15) 0.0579 1.0000 Uani . . . . . . C40 C 0.7968(2) 0.3560(8) 0.45028(17) 0.0746 1.0000 Uani . . . . . . O41 O 0.79477(7) 0.8113(3) 0.59033(8) 0.0367 1.0000 Uani D U . . . . C42 C 0.80282(17) 0.8790(5) 0.55923(13) 0.0344 0.7000 Uani D U . 3 1 . C43 C 0.8079(2) 1.0266(5) 0.56700(15) 0.0493 0.7000 Uani D U . 3 1 . C44 C 0.8156(6) 1.1044(9) 0.5343(3) 0.0719 0.7000 Uani D U . 3 1 . Hg45 Hg 0.734968(4) 0.699685(18) 0.693568(5) 0.0320 1.0000 Uani . . . . . . Cl46 Cl 0.67719(3) 0.69099(15) 0.70264(4) 0.0525 1.0000 Uani . . . . . . C101 C 0.66405(13) 0.1353(6) 0.67298(14) 0.0479 1.0000 Uani . . . . . . C102 C 0.64397(15) 0.0758(5) 0.69994(14) 0.0485 1.0000 Uani . . . . . . C103 C 0.61887(12) 0.1811(4) 0.70963(11) 0.0330 1.0000 Uani . . . . . . C104 C 0.62962(11) 0.3092(4) 0.72209(11) 0.0306 1.0000 Uani . . . . . . C105 C 0.60467(11) 0.4050(4) 0.72757(11) 0.0329 1.0000 Uani . . . . . . C106 C 0.56913(13) 0.3729(5) 0.72091(12) 0.0386 1.0000 Uani . . . . . . C107 C 0.55763(12) 0.2454(5) 0.70912(11) 0.0343 1.0000 Uani . . . . . . C108 C 0.51811(13) 0.2172(6) 0.69939(13) 0.0466 1.0000 Uani . . . . . . C109 C 0.50028(12) 0.3239(6) 0.67623(15) 0.0465 1.0000 Uani . . . . . . C110 C 0.47721(14) 0.4188(8) 0.6871(2) 0.0746 1.0000 Uani . . . . . . C111 C 0.46393(16) 0.5256(8) 0.6662(3) 0.1054 1.0000 Uani . . . . . . C112 C 0.47488(15) 0.5459(6) 0.6346(3) 0.0864 1.0000 Uani . . . . . . C113 C 0.49774(13) 0.4578(5) 0.62145(19) 0.0546 1.0000 Uani . . . . . . C114 C 0.51358(15) 0.4882(6) 0.5888(2) 0.0679 1.0000 Uani . . . . . . C115 C 0.55311(15) 0.5116(6) 0.60000(19) 0.0625 1.0000 Uani . . . . . . C116 C 0.56537(17) 0.6053(7) 0.6259(2) 0.0788 1.0000 Uani . . . . . . C117 C 0.60153(18) 0.6187(8) 0.6392(3) 0.0857 1.0000 Uani . . . . . . C118 C 0.62461(17) 0.5340(8) 0.6264(2) 0.0723 1.0000 Uani . . . . . . C119 C 0.61367(15) 0.4383(8) 0.60061(17) 0.0644 1.0000 Uani . . . . . . C120 C 0.63950(16) 0.3396(10) 0.58838(16) 0.0767 1.0000 Uani . . . . . . C121 C 0.66146(14) 0.2702(9) 0.61995(15) 0.0661 1.0000 Uani . . . . . . C122 C 0.69743(16) 0.3013(12) 0.6304(2) 0.0991 1.0000 Uani . . . . . . C123 C 0.71674(15) 0.2408(11) 0.6605(2) 0.0892 1.0000 Uani . . . . . . C124 C 0.69961(14) 0.1599(8) 0.68184(18) 0.0680 1.0000 Uani . . . . . . C125 C 0.58298(12) 0.1504(4) 0.70437(11) 0.0351 1.0000 Uani . . . . . . C126 C 0.50835(11) 0.3439(5) 0.64233(14) 0.0387 1.0000 Uani . . . . . . C127 C 0.57742(15) 0.4293(7) 0.58653(16) 0.0608 1.0000 Uani . . . . . . C128 C 0.64625(12) 0.1820(6) 0.64051(13) 0.0470 1.0000 Uani . . . . . . O129 O 0.57161(10) 0.0216(3) 0.69273(8) 0.0467 1.0000 Uani D . . . . . C130 C 0.5604(5) -0.0520(10) 0.7219(2) 0.0724 0.5000 Uani D U . 1 1 . C131 C 0.5435(4) -0.1806(11) 0.7076(3) 0.0834 0.5000 Uani D U . 1 1 . C132 C 0.5360(4) -0.2749(11) 0.7371(4) 0.0854 0.5000 Uani D U . 1 1 . O133 O 0.53035(8) 0.2521(3) 0.63033(8) 0.0366 1.0000 Uani . U . . . . C134 C 0.51432(15) 0.1632(6) 0.60262(15) 0.0505 1.0000 Uani . . . . . . C135 C 0.49901(17) 0.0411(7) 0.61590(17) 0.0595 1.0000 Uani . . . . . . C136 C 0.4858(2) -0.0540(8) 0.5847(2) 0.0790 1.0000 Uani . . . . . . O137 O 0.56521(11) 0.3350(5) 0.56082(9) 0.0670 1.0000 Uani D . . . . . C138 C 0.5633(3) 0.3912(10) 0.52536(14) 0.0963 0.8000 Uani D U . 2 1 . C139 C 0.5489(2) 0.2847(11) 0.49886(14) 0.0966 0.8000 Uani D U . 2 1 . C140 C 0.5099(2) 0.2565(13) 0.5001(3) 0.0972 0.8000 Uani D U . 2 1 . O141 O 0.61121(8) 0.1489(4) 0.63032(9) 0.0432 1.0000 Uani . . . . . . C142 C 0.60418(14) 0.0125(7) 0.61711(14) 0.0530 1.0000 Uani . . . . . . C143 C 0.60310(16) 0.0047(8) 0.57774(16) 0.0646 1.0000 Uani . . . . . . C144 C 0.58973(18) -0.1332(8) 0.56304(19) 0.0742 1.0000 Uani . . . . . . Hg145 Hg 0.681570(4) 0.367932(19) 0.732304(5) 0.0358 1.0000 Uani . . . . . . Cl146 Cl 0.74047(3) 0.43608(15) 0.74583(4) 0.0520 1.0000 Uani . . . . . . C242 C 0.8040(4) 0.9484(7) 0.5805(2) 0.0347 0.3000 Uani D U . 3 2 . C243 C 0.8061(5) 0.9492(13) 0.5417(2) 0.0496 0.3000 Uani D U . 3 2 . C244 C 0.8233(17) 1.080(3) 0.5312(7) 0.0719 0.3000 Uani D U . 3 2 . C330 C 0.5788(4) -0.0751(9) 0.7218(2) 0.0725 0.5000 Uani D U . 1 2 . C331 C 0.5691(3) -0.2136(6) 0.7084(4) 0.0839 0.5000 Uani D U . 1 2 . C332 C 0.5300(3) -0.2258(14) 0.6928(4) 0.0859 0.5000 Uani D U . 1 2 . C338 C 0.5692(15) 0.371(3) 0.5248(4) 0.0963 0.2000 Uani D U . 2 2 . C339 C 0.5667(9) 0.245(4) 0.5029(5) 0.0967 0.2000 Uani D U . 2 2 . C340 C 0.5312(10) 0.174(4) 0.5024(11) 0.0973 0.2000 Uani D U . 2 2 . H51 H 0.8018 0.5444 0.7129 0.0365 1.0000 Uiso R . . . . . H61 H 0.8610 0.5626 0.7086 0.0368 1.0000 Uiso R . . . . . H302 H 0.8778 1.0116 0.6963 0.0475 1.0000 Uiso R . . . . . H301 H 0.8761 1.1131 0.6642 0.0473 1.0000 Uiso R . . . . . H1061 H 0.5522 0.4392 0.7242 0.0498 1.0000 Uiso R . . . . . H101 H 0.9404 0.5524 0.7064 0.0465 1.0000 Uiso R . . . . . H82 H 0.9109 0.7672 0.7032 0.0380 1.0000 Uiso R . . . . . H81 H 0.8995 0.8250 0.6652 0.0378 1.0000 Uiso R . . . . . H1051 H 0.6117 0.4895 0.7353 0.0413 1.0000 Uiso R . . . . . H121 H 0.9204 0.2819 0.6272 0.0541 1.0000 Uiso R . . . . . H142 H 0.8855 0.3374 0.5715 0.0528 1.0000 Uiso R . . . . . H141 H 0.8827 0.4933 0.5616 0.0525 1.0000 Uiso R . . . . . H1081 H 0.5081 0.2116 0.7207 0.0573 1.0000 Uiso R . . . . . H1082 H 0.5154 0.1303 0.6870 0.0572 1.0000 Uiso R . . . . . H111 H 0.9501 0.3418 0.6839 0.0580 1.0000 Uiso R . . . . . H21 H 0.7855 0.9951 0.6386 0.0479 1.0000 Uiso R . . . . . H22 H 0.7593 0.9729 0.6657 0.0490 1.0000 Uiso R . . . . . H1022 H 0.6608 0.0517 0.7208 0.0597 1.0000 Uiso R . . . . . H1021 H 0.6316 -0.0056 0.6904 0.0592 1.0000 Uiso R . . . . . H201 H 0.7669 0.6767 0.5275 0.0605 1.0000 Uiso R . . . . . H202 H 0.7366 0.5698 0.5287 0.0611 1.0000 Uiso R . . . . . H161 H 0.8422 0.3019 0.6229 0.0624 1.0000 Uiso R . . . . . H341 H 0.9172 0.8090 0.6119 0.0649 1.0000 Uiso R . . . . . H342 H 0.8814 0.8760 0.5946 0.0645 1.0000 Uiso R . . . . . H1341 H 0.5317 0.1318 0.5889 0.0611 1.0000 Uiso R . . . . . H1342 H 0.4957 0.2116 0.5867 0.0604 1.0000 Uiso R . . . . . H311 H 0.8238 1.0827 0.7080 0.0622 1.0000 Uiso R . . . . . H312 H 0.8200 1.1813 0.6740 0.0622 1.0000 Uiso R . . . . . H181 H 0.7470 0.4625 0.5958 0.0782 1.0000 Uiso R . . . . . H241 H 0.7014 0.8945 0.6379 0.0643 1.0000 Uiso R . . . . . H1352 H 0.5168 -0.0062 0.6329 0.0722 1.0000 Uiso R . . . . . H1351 H 0.4791 0.0680 0.6274 0.0718 1.0000 Uiso R . . . . . H381 H 0.8416 0.4126 0.5086 0.0602 1.0000 Uiso R . . . . . H382 H 0.8387 0.5461 0.4839 0.0608 1.0000 Uiso R . . . . . H231 H 0.6649 0.7754 0.5951 0.0689 1.0000 Uiso R . . . . . H1431 H 0.6269 0.0190 0.5727 0.0811 1.0000 Uiso R . . . . . H1432 H 0.5883 0.0766 0.5667 0.0806 1.0000 Uiso R . . . . . H392 H 0.7809 0.3930 0.4976 0.0694 1.0000 Uiso R . . . . . H391 H 0.7777 0.5242 0.4733 0.0697 1.0000 Uiso R . . . . . H1421 H 0.6213 -0.0505 0.6294 0.0649 1.0000 Uiso R . . . . . H1422 H 0.5807 -0.0147 0.6221 0.0656 1.0000 Uiso R . . . . . H1141 H 0.5031 0.5702 0.5778 0.0851 1.0000 Uiso R . . . . . H1142 H 0.5092 0.4142 0.5722 0.0852 1.0000 Uiso R . . . . . H1161 H 0.5499 0.6614 0.6345 0.0953 1.0000 Uiso R . . . . . H221 H 0.6882 0.6487 0.5544 0.0655 1.0000 Uiso R . . . . . H403 H 0.7738 0.3323 0.4376 0.1129 1.0000 Uiso R . . . . . H402 H 0.8096 0.2752 0.4590 0.1127 1.0000 Uiso R . . . . . H401 H 0.8098 0.4068 0.4353 0.1131 1.0000 Uiso R . . . . . H171 H 0.7850 0.3194 0.6309 0.0856 1.0000 Uiso R . . . . . H1101 H 0.4713 0.4091 0.7097 0.0908 1.0000 Uiso R . . . . . H351 H 0.9203 0.6889 0.5605 0.0870 1.0000 Uiso R . . . . . H352 H 0.8825 0.7415 0.5433 0.0870 1.0000 Uiso R . . . . . H1361 H 0.4731 -0.1290 0.5920 0.1190 1.0000 Uiso R . . . . . H1362 H 0.5059 -0.0878 0.5756 0.1189 1.0000 Uiso R . . . . . H1363 H 0.4710 -0.0020 0.5665 0.1190 1.0000 Uiso R . . . . . H1171 H 0.6098 0.6831 0.6560 0.1018 1.0000 Uiso R . . . . . H1121 H 0.4673 0.6211 0.6208 0.1060 1.0000 Uiso R . . . . . H1111 H 0.4475 0.5841 0.6736 0.1212 1.0000 Uiso R . . . . . H1201 H 0.6552 0.3928 0.5763 0.0970 1.0000 Uiso R . . . . . H1202 H 0.6270 0.2770 0.5716 0.0970 1.0000 Uiso R . . . . . H1443 H 0.5925 -0.1382 0.5383 0.1179 1.0000 Uiso R . . . . . H1442 H 0.6027 -0.2041 0.5766 0.1180 1.0000 Uiso R . . . . . H1441 H 0.5654 -0.1400 0.5652 0.1175 1.0000 Uiso R . . . . . H362 H 0.9284 0.8589 0.5226 0.1450 1.0000 Uiso R . . . . . H361 H 0.9400 0.9164 0.5606 0.1449 1.0000 Uiso R . . . . . H363 H 0.9031 0.9548 0.5387 0.1451 1.0000 Uiso R . . . . . H322 H 0.8385 1.3035 0.7256 0.1040 1.0000 Uiso R . . . . . H323 H 0.8731 1.2133 0.7326 0.1032 1.0000 Uiso R . . . . . H321 H 0.8655 1.3094 0.6993 0.1039 1.0000 Uiso R . . . . . H1181 H 0.6486 0.5408 0.6353 0.0877 1.0000 Uiso R . . . . . H1241 H 0.7121 0.1218 0.7026 0.0825 1.0000 Uiso R . . . . . H1231 H 0.7408 0.2562 0.6667 0.1118 1.0000 Uiso R . . . . . H1221 H 0.7086 0.3607 0.6169 0.1150 1.0000 Uiso R . . . . . H1302 H 0.5808 -0.0725 0.7401 0.0791 0.5000 Uiso R . . 1 1 . H1301 H 0.5436 0.0008 0.7324 0.0791 0.5000 Uiso R . . 1 1 . H1311 H 0.5577 -0.2248 0.6925 0.1115 0.5000 Uiso R . . 1 1 . H1312 H 0.5211 -0.1545 0.6938 0.1113 0.5000 Uiso R . . 1 1 . H1323 H 0.5317 -0.3638 0.7276 0.1400 0.5000 Uiso R . . 1 1 . H1321 H 0.5561 -0.2755 0.7554 0.1399 0.5000 Uiso R . . 1 1 . H1322 H 0.5160 -0.2456 0.7464 0.1400 0.5000 Uiso R . . 1 1 . H3302 H 0.6039 -0.0738 0.7310 0.0789 0.5000 Uiso R . . 1 2 . H3301 H 0.5657 -0.0523 0.7406 0.0794 0.5000 Uiso R . . 1 2 . H3311 H 0.5740 -0.2762 0.7285 0.1123 0.5000 Uiso R . . 1 2 . H3312 H 0.5829 -0.2375 0.6900 0.1122 0.5000 Uiso R . . 1 2 . H3321 H 0.5236 -0.3205 0.6916 0.1410 0.5000 Uiso R . . 1 2 . H3323 H 0.5170 -0.1787 0.7087 0.1411 0.5000 Uiso R . . 1 2 . H3322 H 0.5257 -0.1856 0.6693 0.1410 0.5000 Uiso R . . 1 2 . H1382 H 0.5864 0.4188 0.5217 0.1138 0.8000 Uiso R . . 2 1 . H1381 H 0.5481 0.4700 0.5227 0.1139 0.8000 Uiso R . . 2 1 . H1392 H 0.5622 0.2005 0.5030 0.1190 0.8000 Uiso R . . 2 1 . H1391 H 0.5516 0.3187 0.4756 0.1192 0.8000 Uiso R . . 2 1 . H1401 H 0.4989 0.2231 0.4770 0.1620 0.8000 Uiso R . . 2 1 . H1402 H 0.5074 0.1901 0.5182 0.1621 0.8000 Uiso R . . 2 1 . H1403 H 0.4984 0.3401 0.5048 0.1621 0.8000 Uiso R . . 2 1 . H3382 H 0.5932 0.3965 0.5236 0.1140 0.2000 Uiso R . . 2 2 . H3381 H 0.5536 0.4436 0.5148 0.1140 0.2000 Uiso R . . 2 2 . H3391 H 0.5825 0.1731 0.5129 0.1189 0.2000 Uiso R . . 2 2 . H3392 H 0.5695 0.2595 0.4784 0.1190 0.2000 Uiso R . . 2 2 . H3401 H 0.5230 0.1160 0.4825 0.1620 0.2000 Uiso R . . 2 2 . H3403 H 0.5304 0.1254 0.5240 0.1620 0.2000 Uiso R . . 2 2 . H3402 H 0.5166 0.2525 0.5012 0.1621 0.2000 Uiso R . . 2 2 . H421 H 0.8238 0.8395 0.5532 0.0453 0.7000 Uiso R . . 3 1 . H422 H 0.7834 0.8649 0.5400 0.0452 0.7000 Uiso R . . 3 1 . H432 H 0.8272 1.0405 0.5866 0.0647 0.7000 Uiso R . . 3 1 . H431 H 0.7869 1.0609 0.5740 0.0649 0.7000 Uiso R . . 3 1 . H443 H 0.8230 1.1945 0.5414 0.1048 0.7000 Uiso R . . 3 1 . H442 H 0.8344 1.0612 0.5252 0.1050 0.7000 Uiso R . . 3 1 . H441 H 0.7955 1.1093 0.5158 0.1049 0.7000 Uiso R . . 3 1 . H2422 H 0.8266 0.9752 0.5942 0.0472 0.3000 Uiso R . . 3 2 . H2421 H 0.7862 1.0120 0.5852 0.0468 0.3000 Uiso R . . 3 2 . H2431 H 0.8198 0.8719 0.5360 0.0661 0.3000 Uiso R . . 3 2 . H2432 H 0.7822 0.9430 0.5285 0.0660 0.3000 Uiso R . . 3 2 . H2441 H 0.8290 1.0675 0.5071 0.1050 0.3000 Uiso R . . 3 2 . H2442 H 0.8451 1.1000 0.5483 0.1050 0.3000 Uiso R . . 3 2 . H2443 H 0.8061 1.1546 0.5310 0.1050 0.3000 Uiso R . . 3 2 . 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 0.023(2) 0.048(3) 0.051(3) 0.015(2) 0.0015(19) 0.0103(18) C2 0.030(2) 0.037(2) 0.044(2) 0.0072(19) 0.0055(18) 0.0084(18) C3 0.0239(19) 0.035(2) 0.0272(18) 0.0029(16) 0.0038(15) 0.0071(16) C4 0.0125(16) 0.0336(19) 0.0316(19) 0.0013(15) 0.0059(14) 0.0000(14) C5 0.0243(19) 0.0310(19) 0.0296(19) 0.0023(15) 0.0052(15) 0.0001(15) C6 0.0248(19) 0.031(2) 0.032(2) -0.0013(15) 0.0037(16) 0.0022(15) C7 0.0208(17) 0.0283(18) 0.0220(17) -0.0008(14) 0.0018(13) 0.0013(14) C8 0.0201(18) 0.036(2) 0.0312(19) -0.0008(16) 0.0009(15) -0.0033(15) C9 0.0164(17) 0.038(2) 0.0308(19) 0.0018(16) 0.0043(14) 0.0031(15) C10 0.0240(19) 0.048(3) 0.036(2) 0.0078(19) 0.0016(16) 0.0047(18) C11 0.035(2) 0.046(3) 0.057(3) 0.008(2) 0.000(2) 0.016(2) C12 0.037(2) 0.043(3) 0.054(3) 0.003(2) 0.008(2) 0.015(2) C13 0.027(2) 0.044(2) 0.036(2) -0.0029(18) 0.0078(17) 0.0065(17) C14 0.039(2) 0.045(3) 0.039(2) -0.011(2) 0.0069(19) 0.005(2) C15 0.039(2) 0.040(2) 0.034(2) 0.0027(18) -0.0008(18) -0.0036(19) C16 0.045(3) 0.053(3) 0.051(3) 0.022(2) 0.000(2) -0.007(2) C17 0.048(3) 0.088(5) 0.072(4) 0.044(4) 0.009(3) -0.007(3) C18 0.035(3) 0.077(4) 0.075(4) 0.035(3) 0.007(3) -0.009(3) C19 0.036(2) 0.042(2) 0.042(2) 0.009(2) -0.0080(19) -0.0059(19) C20 0.040(3) 0.053(3) 0.041(3) 0.011(2) -0.012(2) -0.004(2) C21 0.030(2) 0.052(3) 0.038(2) 0.013(2) -0.0085(18) -0.003(2) C22 0.028(2) 0.059(3) 0.062(3) 0.016(3) -0.009(2) -0.005(2) C23 0.017(2) 0.077(4) 0.072(4) 0.021(3) -0.004(2) 0.002(2) C24 0.027(2) 0.069(4) 0.057(3) 0.016(3) 0.006(2) 0.008(2) C25 0.0275(19) 0.0259(18) 0.0301(19) 0.0008(15) 0.0040(15) 0.0008(15) C26 0.0179(17) 0.035(2) 0.032(2) 0.0041(17) 0.0024(14) 0.0030(15) C27 0.041(2) 0.036(2) 0.030(2) 0.0034(17) -0.0017(17) -0.0080(19) C28 0.0170(18) 0.046(2) 0.040(2) 0.0194(19) -0.0011(16) -0.0005(16) O29 0.0320(15) 0.0309(14) 0.0356(15) 0.0056(12) 0.0034(12) -0.0039(12) C30 0.038(2) 0.032(2) 0.044(2) 0.0022(18) 0.0028(19) -0.0049(18) C31 0.065(3) 0.033(2) 0.051(3) 0.005(2) 0.021(3) 0.006(2) C32 0.113(6) 0.035(3) 0.076(4) -0.004(3) 0.029(4) -0.010(3) O33 0.0311(15) 0.0396(16) 0.0325(15) 0.0068(12) -0.0018(12) 0.0048(12) C34 0.053(3) 0.052(3) 0.053(3) 0.017(2) 0.009(3) 0.003(2) C35 0.068(4) 0.087(5) 0.056(4) 0.016(3) 0.013(3) -0.007(4) C36 0.080(4) 0.104(5) 0.071(4) 0.029(4) 0.003(4) -0.025(4) O37 0.0524(19) 0.0409(17) 0.0304(15) 0.0008(13) 0.0085(14) -0.0060(15) C38 0.059(3) 0.057(3) 0.029(2) -0.003(2) 0.007(2) 0.001(3) C39 0.063(4) 0.064(4) 0.041(3) -0.006(3) -0.007(2) 0.013(3) C40 0.087(5) 0.086(5) 0.044(3) -0.011(3) -0.008(3) 0.012(4) O41 0.0185(13) 0.0515(18) 0.0384(16) 0.0094(14) -0.0002(12) 0.0011(12) C42 0.031(3) 0.040(3) 0.032(3) 0.003(2) 0.004(2) -0.005(2) C43 0.060(4) 0.046(4) 0.038(3) -0.003(3) -0.006(3) -0.008(3) C44 0.105(13) 0.049(6) 0.056(4) 0.013(4) -0.001(4) -0.025(8) Hg45 0.01987(9) 0.03883(10) 0.03702(10) -0.00300(6) 0.00404(7) -0.00134(6) Cl46 0.0204(5) 0.0726(8) 0.0659(8) 0.0065(6) 0.0114(5) -0.0003(5) C101 0.032(2) 0.065(3) 0.046(3) -0.016(2) 0.002(2) 0.021(2) C102 0.057(3) 0.039(3) 0.043(3) -0.002(2) -0.011(2) 0.016(2) C103 0.039(2) 0.033(2) 0.0235(18) 0.0043(16) -0.0034(16) 0.0009(17) C104 0.027(2) 0.034(2) 0.0292(19) 0.0045(16) 0.0002(16) -0.0051(16) C105 0.031(2) 0.032(2) 0.033(2) -0.0045(17) -0.0019(16) -0.0039(17) C106 0.037(2) 0.044(3) 0.036(2) -0.0096(18) 0.0084(19) -0.0039(19) C107 0.033(2) 0.047(2) 0.0231(18) -0.0041(17) 0.0068(16) -0.0129(19) C108 0.036(2) 0.072(3) 0.035(2) -0.014(2) 0.016(2) -0.024(2) C109 0.021(2) 0.056(3) 0.064(3) -0.026(3) 0.011(2) -0.010(2) C110 0.025(2) 0.086(5) 0.120(6) -0.062(5) 0.032(3) -0.020(3) C111 0.023(3) 0.065(5) 0.230(12) -0.075(6) 0.025(5) -0.005(3) C112 0.024(3) 0.042(3) 0.187(9) -0.019(4) -0.001(4) 0.011(2) C113 0.024(2) 0.037(2) 0.097(4) -0.004(3) -0.009(2) 0.0024(19) C114 0.046(3) 0.047(3) 0.099(5) 0.031(3) -0.020(3) -0.005(2) C115 0.040(3) 0.055(3) 0.085(4) 0.039(3) -0.011(3) -0.012(3) C116 0.048(3) 0.047(3) 0.130(7) 0.020(4) -0.015(4) -0.013(3) C117 0.048(4) 0.059(4) 0.138(7) 0.018(4) -0.019(4) -0.019(3) C118 0.045(3) 0.082(5) 0.082(5) 0.033(4) -0.009(3) -0.026(3) C119 0.037(3) 0.093(5) 0.062(3) 0.041(3) 0.005(2) -0.017(3) C120 0.048(3) 0.143(7) 0.043(3) 0.028(4) 0.019(3) -0.015(4) C121 0.030(3) 0.128(6) 0.043(3) 0.003(3) 0.017(2) 0.005(3) C122 0.030(3) 0.204(11) 0.070(4) -0.004(6) 0.026(3) -0.018(5) C123 0.023(3) 0.174(9) 0.073(4) -0.016(5) 0.017(3) 0.004(4) C124 0.027(3) 0.106(5) 0.066(4) -0.026(4) -0.003(2) 0.024(3) C125 0.045(3) 0.033(2) 0.0268(19) 0.0001(16) 0.0024(17) -0.0108(18) C126 0.0182(18) 0.040(2) 0.057(3) -0.009(2) 0.0025(18) 0.0046(17) C127 0.047(3) 0.072(4) 0.059(3) 0.036(3) -0.002(3) -0.022(3) C128 0.024(2) 0.078(4) 0.039(2) -0.011(2) 0.0086(19) 0.009(2) O129 0.068(2) 0.0399(18) 0.0307(16) -0.0075(13) 0.0038(15) -0.0207(17) C130 0.110(14) 0.044(5) 0.057(4) 0.017(4) -0.003(7) -0.030(7) C131 0.066(6) 0.073(7) 0.099(8) 0.010(6) -0.021(7) -0.030(6) C132 0.100(9) 0.053(5) 0.096(8) 0.020(6) -0.005(7) -0.012(6) O133 0.0316(15) 0.0423(17) 0.0358(15) 0.0006(13) 0.0055(12) 0.0073(13) C134 0.052(3) 0.047(3) 0.052(3) -0.011(2) 0.007(2) 0.003(2) C135 0.056(3) 0.067(4) 0.059(3) -0.009(3) 0.019(3) -0.008(3) C136 0.071(4) 0.077(5) 0.092(5) -0.036(4) 0.023(4) -0.016(4) O137 0.052(2) 0.113(4) 0.0327(18) 0.024(2) -0.0002(16) -0.017(2) C138 0.088(6) 0.151(7) 0.045(3) 0.039(4) -0.001(3) -0.019(6) C139 0.090(7) 0.158(8) 0.034(3) 0.018(5) -0.012(4) -0.018(6) C140 0.091(5) 0.136(6) 0.058(4) 0.007(4) -0.006(4) -0.009(5) O141 0.0250(15) 0.068(2) 0.0362(17) -0.0004(15) 0.0044(13) 0.0101(15) C142 0.036(3) 0.076(4) 0.045(3) 0.000(3) 0.001(2) 0.012(3) C143 0.048(3) 0.098(5) 0.047(3) -0.012(3) 0.006(2) 0.001(3) C144 0.052(4) 0.106(6) 0.062(4) -0.022(4) 0.003(3) -0.004(4) Hg145 0.02678(9) 0.04027(11) 0.03865(10) 0.00685(7) 0.00055(7) -0.00198(6) Cl146 0.0289(5) 0.0639(8) 0.0599(7) 0.0233(6) -0.0015(5) -0.0100(5) C242 0.032(3) 0.040(3) 0.032(3) 0.003(2) 0.004(2) -0.005(2) C243 0.060(4) 0.046(4) 0.038(3) -0.003(3) -0.006(3) -0.008(3) C244 0.105(13) 0.049(6) 0.056(4) 0.013(4) -0.001(5) -0.025(8) C330 0.110(14) 0.044(5) 0.058(4) 0.017(4) -0.003(7) -0.030(7) C331 0.067(6) 0.073(7) 0.099(8) 0.010(6) -0.021(7) -0.030(6) C332 0.100(9) 0.054(5) 0.097(8) 0.020(6) -0.005(7) -0.012(6) C338 0.088(6) 0.151(7) 0.045(3) 0.039(4) -0.001(4) -0.019(6) C339 0.090(7) 0.158(8) 0.034(3) 0.018(5) -0.012(4) -0.018(6) C340 0.091(5) 0.136(6) 0.058(4) 0.006(5) -0.006(4) -0.008(5) _refine_ls_extinction_method None #_oxford_refine_ls_scale 0.6122(5) 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 . 1.505(7) yes C1 . C24 . 1.398(6) yes C1 . C28 . 1.398(7) yes C2 . C3 . 1.526(5) yes C2 . H21 . 0.970 no C2 . H22 . 0.975 no C3 . C4 . 1.398(6) yes C3 . C25 . 1.398(5) yes C4 . C5 . 1.390(5) yes C4 . Hg45 . 2.072(4) yes C5 . C6 . 1.383(6) yes C5 . H51 . 0.940 no C6 . C7 . 1.393(6) yes C6 . H61 . 0.919 no C7 . C8 . 1.532(5) yes C7 . C25 . 1.400(5) yes C8 . C9 . 1.511(6) yes C8 . H82 . 0.961 no C8 . H81 . 0.945 no C9 . C10 . 1.399(6) yes C9 . C26 . 1.403(6) yes C10 . C11 . 1.384(7) yes C10 . H101 . 0.923 no C11 . C12 . 1.389(8) yes C11 . H111 . 0.933 no C12 . C13 . 1.390(6) yes C12 . H121 . 0.942 no C13 . C14 . 1.520(6) yes C13 . C26 . 1.396(6) yes C14 . C15 . 1.530(7) yes C14 . H142 . 0.984 no C14 . H141 . 0.974 no C15 . C16 . 1.388(7) yes C15 . C27 . 1.398(6) yes C16 . C17 . 1.374(8) yes C16 . H161 . 0.924 no C17 . C18 . 1.373(8) yes C17 . H171 . 0.935 no C18 . C19 . 1.379(7) yes C18 . H181 . 0.923 no C19 . C20 . 1.527(6) yes C19 . C27 . 1.387(7) yes C20 . C21 . 1.519(8) yes C20 . H201 . 0.979 no C20 . H202 . 0.976 no C21 . C22 . 1.403(7) yes C21 . C28 . 1.393(7) yes C22 . C23 . 1.374(9) yes C22 . H221 . 0.936 no C23 . C24 . 1.386(9) yes C23 . H231 . 0.930 no C24 . H241 . 0.925 no C25 . O29 . 1.396(5) yes C26 . O33 . 1.371(5) yes C27 . O37 . 1.394(5) yes C28 . O41 . 1.386(5) yes O29 . C30 . 1.433(5) yes C30 . C31 . 1.517(7) yes C30 . H302 . 0.971 no C30 . H301 . 0.976 no C31 . C32 . 1.511(8) yes C31 . H311 . 0.976 no C31 . H312 . 0.988 no C32 . H322 . 0.960 no C32 . H323 . 0.962 no C32 . H321 . 0.953 no O33 . C34 . 1.445(6) yes C34 . C35 . 1.505(9) yes C34 . H341 . 0.978 no C34 . H342 . 0.965 no C35 . C36 . 1.510(9) yes C35 . H351 . 0.970 no C35 . H352 . 0.974 no C36 . H362 . 0.956 no C36 . H361 . 0.966 no C36 . H363 . 0.964 no O37 . C38 . 1.441(6) yes C38 . C39 . 1.503(8) yes C38 . H381 . 0.993 no C38 . H382 . 0.975 no C39 . C40 . 1.534(8) yes C39 . H392 . 0.973 no C39 . H391 . 0.974 no C40 . H403 . 0.967 no C40 . H402 . 0.971 no C40 . H401 . 0.966 no O41 . C42 . 1.446(4) yes O41 . C242 . 1.470(5) yes C42 . C43 . 1.500(4) yes C42 . H421 . 0.965 no C42 . H422 . 0.967 no C43 . C44 . 1.541(4) yes C43 . H432 . 0.974 no C43 . H431 . 0.960 no C44 . H443 . 0.961 no C44 . H442 . 0.958 no C44 . H441 . 0.963 no Hg45 . Cl146 8_656 3.3201(12) yes Hg45 . Cl46 . 2.3206(11) yes Hg45 . Cl146 . 3.2760(12) yes C101 . C102 . 1.513(8) yes C101 . C124 . 1.381(7) yes C101 . C128 . 1.393(7) yes C102 . C103 . 1.514(7) yes C102 . H1022 . 0.970 no C102 . H1021 . 0.978 no C103 . C104 . 1.395(6) yes C103 . C125 . 1.401(6) yes C104 . C105 . 1.394(6) yes C104 . Hg145 . 2.064(4) yes C105 . C106 . 1.391(6) yes C105 . H1051 . 0.913 no C106 . C107 . 1.390(6) yes C106 . H1061 . 0.951 no C107 . C108 . 1.536(6) yes C107 . C125 . 1.393(7) yes C108 . C109 . 1.474(8) yes C108 . H1081 . 0.963 no C108 . H1082 . 0.981 no C109 . C110 . 1.408(7) yes C109 . C126 . 1.400(7) yes C110 . C111 . 1.372(13) yes C110 . H1101 . 0.936 no C111 . C112 . 1.365(14) yes C111 . H1111 . 0.937 no C112 . C113 . 1.396(9) yes C112 . H1121 . 0.932 no C113 . C114 . 1.515(10) yes C113 . C126 . 1.404(7) yes C114 . C115 . 1.533(7) yes C114 . H1141 . 0.971 no C114 . H1142 . 0.966 no C115 . C116 . 1.382(10) yes C115 . C127 . 1.407(10) yes C116 . C117 . 1.410(9) yes C116 . H1161 . 0.917 no C117 . C118 . 1.374(12) yes C117 . H1171 . 0.926 no C118 . C119 . 1.384(11) yes C118 . H1181 . 0.933 no C119 . C120 . 1.528(11) yes C119 . C127 . 1.416(8) yes C120 . C121 . 1.518(9) yes C120 . H1201 . 0.977 no C120 . H1202 . 0.962 no C121 . C122 . 1.414(8) yes C121 . C128 . 1.374(9) yes C122 . C123 . 1.397(12) yes C122 . H1221 . 0.936 no C123 . C124 . 1.391(11) yes C123 . H1231 . 0.933 no C124 . H1241 . 0.936 no C125 . O129 . 1.398(5) yes C126 . O133 . 1.378(5) yes C127 . O137 . 1.381(8) yes C128 . O141 . 1.384(6) yes O129 . C130 . 1.459(5) yes O129 . C330 . 1.459(5) yes C130 . C131 . 1.494(5) yes C130 . H1302 . 0.981 no C130 . H1301 . 0.976 no C131 . C132 . 1.532(5) yes C131 . H1311 . 0.968 no C131 . H1312 . 0.969 no C132 . H1323 . 0.958 no C132 . H1321 . 0.952 no C132 . H1322 . 0.952 no O133 . C134 . 1.435(6) yes C134 . C135 . 1.476(8) yes C134 . H1341 . 0.973 no C134 . H1342 . 0.986 no C135 . C136 . 1.540(9) yes C135 . H1352 . 0.982 no C135 . H1351 . 0.985 no C136 . H1361 . 0.960 no C136 . H1362 . 0.963 no C136 . H1363 . 0.971 no O137 . C138 . 1.458(4) yes O137 . C338 . 1.460(5) yes C138 . C139 . 1.504(5) yes C138 . H1382 . 0.967 no C138 . H1381 . 0.971 no C139 . C140 . 1.542(5) yes C139 . H1392 . 0.979 no C139 . H1391 . 0.974 no C140 . H1401 . 0.971 no C140 . H1402 . 0.974 no C140 . H1403 . 0.972 no O141 . C142 . 1.453(7) yes C142 . C143 . 1.503(8) yes C142 . H1421 . 0.973 no C142 . H1422 . 0.996 no C143 . C144 . 1.534(10) yes C143 . H1431 . 0.981 no C143 . H1432 . 0.967 no C144 . H1443 . 0.972 no C144 . H1442 . 0.962 no C144 . H1441 . 0.959 no Hg145 . Cl146 . 2.3469(11) yes C242 . C243 . 1.501(5) yes C242 . H2422 . 0.978 no C242 . H2421 . 0.972 no C243 . C244 . 1.541(5) yes C243 . H2431 . 0.977 no C243 . H2432 . 0.976 no C244 . H2441 . 0.991 no C244 . H2442 . 0.994 no C244 . H2443 . 0.992 no C330 . C331 . 1.491(5) yes C330 . H3302 . 0.972 no C330 . H3301 . 0.976 no C331 . C332 . 1.533(5) yes C331 . H3311 . 0.980 no C331 . H3312 . 0.983 no C332 . H3321 . 0.970 no C332 . H3323 . 0.973 no C332 . H3322 . 0.971 no C338 . C339 . 1.504(5) yes C338 . H3382 . 0.970 no C338 . H3381 . 0.973 no C339 . C340 . 1.539(5) yes C339 . H3391 . 0.971 no C339 . H3392 . 0.971 no C340 . H3401 . 0.962 no C340 . H3403 . 0.963 no C340 . H3402 . 0.961 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 . C24 . 122.9(5) yes C2 . C1 . C28 . 119.9(4) yes C24 . C1 . C28 . 117.1(5) yes C1 . C2 . C3 . 111.9(4) yes C1 . C2 . H21 . 108.8 no C3 . C2 . H21 . 107.4 no C1 . C2 . H22 . 110.4 no C3 . C2 . H22 . 109.1 no H21 . C2 . H22 . 109.2 no C2 . C3 . C4 . 121.9(4) yes C2 . C3 . C25 . 120.4(4) yes C4 . C3 . C25 . 117.6(4) yes C3 . C4 . C5 . 121.0(3) yes C3 . C4 . Hg45 . 120.5(3) yes C5 . C4 . Hg45 . 118.3(3) yes C4 . C5 . C6 . 120.3(4) yes C4 . C5 . H51 . 118.2 no C6 . C5 . H51 . 121.5 no C5 . C6 . C7 . 120.5(4) yes C5 . C6 . H61 . 119.6 no C7 . C6 . H61 . 119.9 no C6 . C7 . C8 . 120.1(3) yes C6 . C7 . C25 . 118.4(4) yes C8 . C7 . C25 . 121.5(4) yes C7 . C8 . C9 . 110.3(3) yes C7 . C8 . H82 . 110.5 no C9 . C8 . H82 . 110.5 no C7 . C8 . H81 . 107.8 no C9 . C8 . H81 . 108.2 no H82 . C8 . H81 . 109.5 no C8 . C9 . C10 . 122.0(4) yes C8 . C9 . C26 . 120.2(4) yes C10 . C9 . C26 . 117.4(4) yes C9 . C10 . C11 . 121.4(4) yes C9 . C10 . H101 . 117.6 no C11 . C10 . H101 . 121.0 no C10 . C11 . C12 . 119.5(4) yes C10 . C11 . H111 . 119.1 no C12 . C11 . H111 . 121.4 no C11 . C12 . C13 . 121.2(5) yes C11 . C12 . H121 . 120.4 no C13 . C12 . H121 . 118.4 no C12 . C13 . C14 . 121.8(4) yes C12 . C13 . C26 . 118.1(4) yes C14 . C13 . C26 . 119.8(4) yes C13 . C14 . C15 . 108.3(4) yes C13 . C14 . H142 . 109.4 no C15 . C14 . H142 . 112.5 no C13 . C14 . H141 . 107.7 no C15 . C14 . H141 . 110.1 no H142 . C14 . H141 . 108.7 no C14 . C15 . C16 . 119.4(4) yes C14 . C15 . C27 . 121.8(4) yes C16 . C15 . C27 . 118.7(5) yes C15 . C16 . C17 . 119.9(5) yes C15 . C16 . H161 . 120.3 no C17 . C16 . H161 . 119.7 no C16 . C17 . C18 . 121.0(5) yes C16 . C17 . H171 . 119.3 no C18 . C17 . H171 . 119.6 no C17 . C18 . C19 . 120.1(5) yes C17 . C18 . H181 . 120.4 no C19 . C18 . H181 . 119.4 no C18 . C19 . C20 . 118.7(5) yes C18 . C19 . C27 . 119.2(5) yes C20 . C19 . C27 . 121.9(4) yes C19 . C20 . C21 . 110.4(4) yes C19 . C20 . H201 . 110.6 no C21 . C20 . H201 . 110.0 no C19 . C20 . H202 . 107.7 no C21 . C20 . H202 . 109.4 no H201 . C20 . H202 . 108.6 no C20 . C21 . C22 . 121.2(5) yes C20 . C21 . C28 . 121.1(4) yes C22 . C21 . C28 . 117.4(5) yes C21 . C22 . C23 . 121.1(5) yes C21 . C22 . H221 . 119.8 no C23 . C22 . H221 . 119.0 no C22 . C23 . C24 . 119.9(5) yes C22 . C23 . H231 . 120.5 no C24 . C23 . H231 . 119.6 no C1 . C24 . C23 . 121.2(6) yes C1 . C24 . H241 . 119.4 no C23 . C24 . H241 . 119.3 no C7 . C25 . C3 . 122.1(4) yes C7 . C25 . O29 . 119.1(3) yes C3 . C25 . O29 . 118.8(4) yes C9 . C26 . C13 . 121.9(4) yes C9 . C26 . O33 . 119.1(4) yes C13 . C26 . O33 . 118.7(4) yes C15 . C27 . C19 . 120.7(4) yes C15 . C27 . O37 . 119.9(4) yes C19 . C27 . O37 . 119.3(4) yes C1 . C28 . C21 . 122.7(4) yes C1 . C28 . O41 . 117.9(4) yes C21 . C28 . O41 . 119.2(4) yes C25 . O29 . C30 . 115.1(3) yes O29 . C30 . C31 . 113.9(4) yes O29 . C30 . H302 . 109.1 no C31 . C30 . H302 . 107.0 no O29 . C30 . H301 . 108.0 no C31 . C30 . H301 . 110.0 no H302 . C30 . H301 . 108.8 no C30 . C31 . C32 . 110.6(5) yes C30 . C31 . H311 . 110.4 no C32 . C31 . H311 . 111.4 no C30 . C31 . H312 . 107.5 no C32 . C31 . H312 . 106.6 no H311 . C31 . H312 . 110.3 no C31 . C32 . H322 . 108.5 no C31 . C32 . H323 . 106.8 no H322 . C32 . H323 . 112.1 no C31 . C32 . H321 . 107.6 no H322 . C32 . H321 . 110.5 no H323 . C32 . H321 . 111.1 no C26 . O33 . C34 . 114.4(3) yes O33 . C34 . C35 . 111.3(5) yes O33 . C34 . H341 . 110.4 no C35 . C34 . H341 . 108.5 no O33 . C34 . H342 . 107.6 no C35 . C34 . H342 . 110.8 no H341 . C34 . H342 . 108.3 no C34 . C35 . C36 . 111.9(7) yes C34 . C35 . H351 . 111.2 no C36 . C35 . H351 . 108.2 no C34 . C35 . H352 . 108.6 no C36 . C35 . H352 . 107.5 no H351 . C35 . H352 . 109.3 no C35 . C36 . H362 . 110.5 no C35 . C36 . H361 . 109.7 no H362 . C36 . H361 . 108.1 no C35 . C36 . H363 . 109.8 no H362 . C36 . H363 . 109.3 no H361 . C36 . H363 . 109.4 no C27 . O37 . C38 . 113.3(4) yes O37 . C38 . C39 . 113.3(5) yes O37 . C38 . H381 . 108.8 no C39 . C38 . H381 . 107.5 no O37 . C38 . H382 . 108.0 no C39 . C38 . H382 . 108.5 no H381 . C38 . H382 . 110.7 no C38 . C39 . C40 . 110.2(5) yes C38 . C39 . H392 . 109.7 no C40 . C39 . H392 . 107.1 no C38 . C39 . H391 . 109.9 no C40 . C39 . H391 . 110.1 no H392 . C39 . H391 . 109.7 no C39 . C40 . H403 . 108.7 no C39 . C40 . H402 . 109.5 no H403 . C40 . H402 . 110.2 no C39 . C40 . H401 . 107.3 no H403 . C40 . H401 . 110.8 no H402 . C40 . H401 . 110.3 no C28 . O41 . C42 . 115.6(4) yes C28 . O41 . C242 . 112.4(6) yes O41 . C42 . C43 . 109.2(4) yes O41 . C42 . H421 . 108.5 no C43 . C42 . H421 . 110.8 no O41 . C42 . H422 . 108.2 no C43 . C42 . H422 . 110.5 no H421 . C42 . H422 . 109.5 no C42 . C43 . C44 . 111.4(4) yes C42 . C43 . H432 . 110.3 no C44 . C43 . H432 . 109.1 no C42 . C43 . H431 . 108.2 no C44 . C43 . H431 . 109.9 no H432 . C43 . H431 . 107.9 no C43 . C44 . H443 . 109.0 no C43 . C44 . H442 . 109.6 no H443 . C44 . H442 . 108.1 no C43 . C44 . H441 . 112.3 no H443 . C44 . H441 . 108.9 no H442 . C44 . H441 . 108.9 no Cl146 8_656 Hg45 . C4 . 82.68(11) yes Cl146 8_656 Hg45 . Cl46 . 95.13(4) yes C4 . Hg45 . Cl46 . 177.60(12) yes Cl146 8_656 Hg45 . Cl146 . 98.931(7) yes C4 . Hg45 . Cl146 . 100.32(11) yes Cl46 . Hg45 . Cl146 . 80.94(4) yes C102 . C101 . C124 . 120.5(5) yes C102 . C101 . C128 . 120.4(4) yes C124 . C101 . C128 . 118.7(6) yes C101 . C102 . C103 . 108.9(4) yes C101 . C102 . H1022 . 107.8 no C103 . C102 . H1022 . 109.7 no C101 . C102 . H1021 . 110.1 no C103 . C102 . H1021 . 111.5 no H1022 . C102 . H1021 . 108.8 no C102 . C103 . C104 . 123.1(4) yes C102 . C103 . C125 . 118.4(4) yes C104 . C103 . C125 . 118.5(4) yes C103 . C104 . C105 . 119.9(4) yes C103 . C104 . Hg145 . 123.0(3) yes C105 . C104 . Hg145 . 117.1(3) yes C104 . C105 . C106 . 120.3(4) yes C104 . C105 . H1051 . 119.9 no C106 . C105 . H1051 . 119.8 no C105 . C106 . C107 . 121.2(4) yes C105 . C106 . H1061 . 120.0 no C107 . C106 . H1061 . 118.8 no C106 . C107 . C108 . 119.6(5) yes C106 . C107 . C125 . 117.6(4) yes C108 . C107 . C125 . 122.6(4) yes C107 . C108 . C109 . 111.0(4) yes C107 . C108 . H1081 . 109.4 no C109 . C108 . H1081 . 109.6 no C107 . C108 . H1082 . 107.2 no C109 . C108 . H1082 . 109.8 no H1081 . C108 . H1082 . 109.7 no C108 . C109 . C110 . 123.8(6) yes C108 . C109 . C126 . 120.3(4) yes C110 . C109 . C126 . 115.7(6) yes C109 . C110 . C111 . 122.4(7) yes C109 . C110 . H1101 . 118.1 no C111 . C110 . H1101 . 119.5 no C110 . C111 . C112 . 119.3(6) yes C110 . C111 . H1111 . 120.5 no C112 . C111 . H1111 . 120.2 no C111 . C112 . C113 . 122.6(7) yes C111 . C112 . H1121 . 120.5 no C113 . C112 . H1121 . 116.9 no C112 . C113 . C114 . 122.9(6) yes C112 . C113 . C126 . 116.1(7) yes C114 . C113 . C126 . 120.7(5) yes C113 . C114 . C115 . 108.8(5) yes C113 . C114 . H1141 . 109.1 no C115 . C114 . H1141 . 108.5 no C113 . C114 . H1142 . 109.9 no C115 . C114 . H1142 . 110.7 no H1141 . C114 . H1142 . 109.8 no C114 . C115 . C116 . 120.4(7) yes C114 . C115 . C127 . 120.4(6) yes C116 . C115 . C127 . 118.9(6) yes C115 . C116 . C117 . 121.3(8) yes C115 . C116 . H1161 . 120.1 no C117 . C116 . H1161 . 118.6 no C116 . C117 . C118 . 118.6(8) yes C116 . C117 . H1171 . 121.4 no C118 . C117 . H1171 . 120.0 no C117 . C118 . C119 . 122.3(6) yes C117 . C118 . H1181 . 119.5 no C119 . C118 . H1181 . 118.2 no C118 . C119 . C120 . 121.5(6) yes C118 . C119 . C127 . 118.5(7) yes C120 . C119 . C127 . 120.0(7) yes C119 . C120 . C121 . 110.6(5) yes C119 . C120 . H1201 . 106.8 no C121 . C120 . H1201 . 108.3 no C119 . C120 . H1202 . 109.6 no C121 . C120 . H1202 . 112.9 no H1201 . C120 . H1202 . 108.4 no C120 . C121 . C122 . 121.1(7) yes C120 . C121 . C128 . 120.6(5) yes C122 . C121 . C128 . 118.2(6) yes C121 . C122 . C123 . 120.1(8) yes C121 . C122 . H1221 . 120.3 no C123 . C122 . H1221 . 119.6 no C122 . C123 . C124 . 119.4(6) yes C122 . C123 . H1231 . 120.7 no C124 . C123 . H1231 . 119.9 no C123 . C124 . C101 . 120.8(6) yes C123 . C124 . H1241 . 120.3 no C101 . C124 . H1241 . 119.0 no C103 . C125 . C107 . 122.4(4) yes C103 . C125 . O129 . 119.6(4) yes C107 . C125 . O129 . 118.0(4) yes C113 . C126 . C109 . 123.5(5) yes C113 . C126 . O133 . 118.6(5) yes C109 . C126 . O133 . 117.6(4) yes C119 . C127 . C115 . 120.3(7) yes C119 . C127 . O137 . 120.6(7) yes C115 . C127 . O137 . 119.0(5) yes C101 . C128 . C121 . 121.9(5) yes C101 . C128 . O141 . 118.9(5) yes C121 . C128 . O141 . 118.9(5) yes C125 . O129 . C130 . 109.3(4) yes C125 . O129 . C330 . 110.4(4) yes O129 . C130 . C131 . 108.3(5) yes O129 . C130 . H1302 . 110.0 no C131 . C130 . H1302 . 109.5 no O129 . C130 . H1301 . 110.7 no C131 . C130 . H1301 . 109.1 no H1302 . C130 . H1301 . 109.3 no C130 . C131 . C132 . 112.1(5) yes C130 . C131 . H1311 . 110.3 no C132 . C131 . H1311 . 111.3 no C130 . C131 . H1312 . 105.4 no C132 . C131 . H1312 . 107.6 no H1311 . C131 . H1312 . 109.9 no C131 . C132 . H1323 . 108.9 no C131 . C132 . H1321 . 108.3 no H1323 . C132 . H1321 . 110.0 no C131 . C132 . H1322 . 111.0 no H1323 . C132 . H1322 . 108.9 no H1321 . C132 . H1322 . 109.8 no C126 . O133 . C134 . 116.0(4) yes O133 . C134 . C135 . 113.4(5) yes O133 . C134 . H1341 . 110.2 no C135 . C134 . H1341 . 106.2 no O133 . C134 . H1342 . 109.7 no C135 . C134 . H1342 . 108.5 no H1341 . C134 . H1342 . 108.8 no C134 . C135 . C136 . 109.5(5) yes C134 . C135 . H1352 . 110.0 no C136 . C135 . H1352 . 108.8 no C134 . C135 . H1351 . 108.7 no C136 . C135 . H1351 . 109.4 no H1352 . C135 . H1351 . 110.4 no C135 . C136 . H1361 . 111.5 no C135 . C136 . H1362 . 108.3 no H1361 . C136 . H1362 . 108.8 no C135 . C136 . H1363 . 107.9 no H1361 . C136 . H1363 . 110.5 no H1362 . C136 . H1363 . 109.8 no C127 . O137 . C138 . 111.2(5) yes C127 . O137 . C338 . 115.3(12) yes O137 . C138 . C139 . 108.2(4) yes O137 . C138 . H1382 . 109.9 no C139 . C138 . H1382 . 110.3 no O137 . C138 . H1381 . 109.8 no C139 . C138 . H1381 . 110.2 no H1382 . C138 . H1381 . 108.3 no C138 . C139 . C140 . 111.0(5) yes C138 . C139 . H1392 . 111.5 no C140 . C139 . H1392 . 109.3 no C138 . C139 . H1391 . 106.7 no C140 . C139 . H1391 . 110.4 no H1392 . C139 . H1391 . 107.9 no C139 . C140 . H1401 . 108.1 no C139 . C140 . H1402 . 111.1 no H1401 . C140 . H1402 . 109.8 no C139 . C140 . H1403 . 109.3 no H1401 . C140 . H1403 . 108.6 no H1402 . C140 . H1403 . 109.8 no C128 . O141 . C142 . 115.8(4) yes O141 . C142 . C143 . 111.6(5) yes O141 . C142 . H1421 . 111.0 no C143 . C142 . H1421 . 110.6 no O141 . C142 . H1422 . 107.9 no C143 . C142 . H1422 . 108.0 no H1421 . C142 . H1422 . 107.5 no C142 . C143 . C144 . 111.3(6) yes C142 . C143 . H1431 . 108.9 no C144 . C143 . H1431 . 109.0 no C142 . C143 . H1432 . 108.3 no C144 . C143 . H1432 . 111.0 no H1431 . C143 . H1432 . 108.3 no C143 . C144 . H1443 . 108.4 no C143 . C144 . H1442 . 110.0 no H1443 . C144 . H1442 . 110.8 no C143 . C144 . H1441 . 107.8 no H1443 . C144 . H1441 . 110.7 no H1442 . C144 . H1441 . 109.2 no C104 . Hg145 . Cl146 . 178.14(12) yes Hg45 . Cl146 . Hg45 8_646 166.11(4) yes Hg45 . Cl146 . Hg145 . 97.79(4) yes Hg45 8_646 Cl146 . Hg145 . 95.85(4) yes O41 . C242 . C243 . 108.4(5) yes O41 . C242 . H2422 . 110.3 no C243 . C242 . H2422 . 109.6 no O41 . C242 . H2421 . 110.1 no C243 . C242 . H2421 . 109.8 no H2422 . C242 . H2421 . 108.6 no C242 . C243 . C244 . 111.2(5) yes C242 . C243 . H2431 . 109.9 no C244 . C243 . H2431 . 109.2 no C242 . C243 . H2432 . 107.7 no C244 . C243 . H2432 . 109.3 no H2431 . C243 . H2432 . 109.5 no C243 . C244 . H2441 . 108.2 no C243 . C244 . H2442 . 110.5 no H2441 . C244 . H2442 . 109.8 no C243 . C244 . H2443 . 108.2 no H2441 . C244 . H2443 . 110.0 no H2442 . C244 . H2443 . 110.2 no O129 . C330 . C331 . 109.8(5) yes O129 . C330 . H3302 . 108.5 no C331 . C330 . H3302 . 108.3 no O129 . C330 . H3301 . 110.7 no C331 . C330 . H3301 . 109.5 no H3302 . C330 . H3301 . 109.9 no C330 . C331 . C332 . 112.4(5) yes C330 . C331 . H3311 . 108.1 no C332 . C331 . H3311 . 107.6 no C330 . C331 . H3312 . 109.4 no C332 . C331 . H3312 . 108.7 no H3311 . C331 . H3312 . 110.6 no C331 . C332 . H3321 . 108.8 no C331 . C332 . H3323 . 107.5 no H3321 . C332 . H3323 . 109.7 no C331 . C332 . H3322 . 109.3 no H3321 . C332 . H3322 . 110.6 no H3323 . C332 . H3322 . 110.9 no O137 . C338 . C339 . 108.3(5) yes O137 . C338 . H3382 . 111.3 no C339 . C338 . H3382 . 99.2 no O137 . C338 . H3381 . 113.3 no C339 . C338 . H3381 . 114.8 no H3382 . C338 . H3381 . 109.0 no C338 . C339 . C340 . 111.1(5) yes C338 . C339 . H3391 . 114.4 no C340 . C339 . H3391 . 99.7 no C338 . C339 . H3392 . 113.8 no C340 . C339 . H3392 . 107.6 no H3391 . C339 . H3392 . 109.1 no C339 . C340 . H3401 . 117.0 no C339 . C340 . H3403 . 112.2 no H3401 . C340 . H3403 . 109.4 no C339 . C340 . H3402 . 98.4 no H3401 . C340 . H3402 . 109.6 no H3403 . C340 . H3402 . 109.7 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C132 . H1322 . C132 6_656 153.93(19) 0.952 2.229 3.112(11) yes C242 . H2422 . O29 . 128.7(3) 0.978 2.256 2.967(11) yes C43 . H2421 . C28 . 122.3(7) 1.188 2.392 3.189(11) yes _database_code_depnum_ccdc_archive 'CCDC 926581'