# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _audit_creation_method CRYSTALS_ver_12-03-99 _publ_contact_author_name 'Sofia I. Pascu' _publ_contact_author_address ; Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW UK ; _publ_contact_author_email sip22@cam.ac.uk _publ_contact_author_fax '(01223) 336362' _publ_contact_author_phone '(01223) 336317' _publ_section_title ; Inclusion of C60 into an adjustable porphyrin dimer generated by dynamic disulfide chemistry ; loop_ _publ_author_name 'Jeremy K. M. Sanders' 'Thibaut Jarrosson' 'Amy L. Kieran' 'Sofia Ioana Pascu' ###################################### ## denoted 2H-2-C60 in text ## ###################################### #data_2H-2-C60 data_cam178 _database_code_depnum_ccdc_archive 'CCDC 256714' #============================================================= # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point ? _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref _diffrn_special_details ; The small crystal size, large unit cell and high degree of disorder within the crystl gave rise to very weak scattering despite the use of a synchrotron radiation source. As high-angle data had negligable intensity, they were not measured. ; _refine_special_details ; The C~60~ molecule is rotationally disordered and has been modelled using the faciltity within the CRYSTALS program to refine a continuous atomic density over the surface of a sphere (Cooper et al., 2004). The 60 carbon atoms have been included in the list of atomic parameters below, but their atomic scattering factors were modified to take into account their diffuse distribution. Refinement of the sphere radius gave a value of 3.531(4) \%A. The discrepancies reported by PLATON/Checkcif regarding molecular formula etc are associated with this non-standard model - correct values are reported in this cif file. Due to the low number of observed data, no anisotropic atomic displacement parameters were included in the model. Geometric restraints were applied to the hexyl groups. All C-C bond lengths were restrained to 1.54(2) \%A and C-C-C angles to 112(2) \%. All hydrogen atoms were positioned geometrically, the protonation sites of the porphyrin N atoms having been previously identified by examination of a difference Fourier map. There is short H...H intermolecular contact (1.78 Angstroms) between H1163 and H863 [at (-1/2+x,3/2-y,-1/2+z)]: As these H atoms are both on terminal methyl carbons no great faith can be placed in their coordinates ; #============================================================= _cell_length_a 20.3893(19) _cell_angle_alpha 90 _cell_length_b 29.840(3) _cell_angle_beta 90.746(2) _cell_length_c 23.181(2) _cell_angle_gamma 90 _cell_volume 14103(2) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -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 ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B 'S ' 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 International_Tables_Vol_IV_Table_2.2B _cell_formula_units_Z 4 _chemical_formula_sum ' C188 H168 N8 O4 S4 ' _chemical_formula_moiety ' C128 H168 N8 O4 S4, C60 ' _chemical_compound_source ; ? ; _chemical_formula_weight 2731.72 _cell_measurement_reflns_used 26067 _cell_measurement_theta_min 2 _cell_measurement_theta_max 18 _cell_measurement_temperature 150 _exptl_crystal_description ' shard ' _exptl_crystal_colour ' red ' _exptl_crystal_size_min 0.02 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_max 0.20 _exptl_crystal_density_diffrn 1.287 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 5792 _exptl_absorpt_coefficient_mu 0.133 _diffrn_measurement_device_type ; Bruker ; _diffrn_radiation_monochromator graphite _computing_data_collection ; Bruker ; _computing_data_reduction ; SAINT v6.36a ; _computing_cell_refinement ; SAINT v6.36a ; _computing_structure_solution ; SHELXM 86 (Sheldrick, 1986) ; _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.97 _exptl_absorpt_correction_T_max 1.00 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 26067 _reflns_number_total 11009 _diffrn_reflns_av_R_equivalents 0.03 # Number of reflections with Friedels Law is 11009 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 11091 _diffrn_reflns_theta_min 1.574 _diffrn_reflns_theta_max 18.256 _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 17.526 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 21 _reflns_limit_h_min -18 _reflns_limit_h_max 18 _reflns_limit_k_min 0 _reflns_limit_k_max 27 _reflns_limit_l_min 0 _reflns_limit_l_max 21 _refine_diff_density_min -0.77 _refine_diff_density_max 1.50 _refine_ls_number_reflns 3780 _refine_ls_number_restraints 88 _refine_ls_number_parameters 540 #_refine_ls_R_factor_ref 0.1651 _refine_ls_wR_factor_ref 0.1776 _refine_ls_goodness_of_fit_ref 1.1102 #_reflns_number_all 10909 _refine_ls_R_factor_all 0.2699 _refine_ls_wR_factor_all 0.2576 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>3.00u(I) _reflns_number_gt 3780 _refine_ls_R_factor_gt 0.1651 _refine_ls_wR_factor_gt 0.1776 _refine_ls_shift/su_max 0.048621 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 1.76 2.14 0.863 ; _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.68920 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 # Replace trailing . with the number of unfound # hydrogen atoms attaced to relavent atom loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_disorder_assembly _atom_site_refinement_disorder_group _atom_site_attached_hydrogens S1 S 0.5263(6) 0.4311(4) 0.0119(5) 0.120(4) 1.0000 Uiso . . . . . . S2 S 0.4655(6) 0.4212(5) 0.0884(6) 0.139(5) 1.0000 Uiso . . . . . . S3 S 0.8373(8) 0.9139(5) 0.2271(7) 0.166(6) 1.0000 Uiso . . . . . . S4 S 0.8035(7) 0.9119(5) 0.3075(6) 0.144(5) 1.0000 Uiso . . . . . . O1 O 0.3915(8) 0.4653(6) 0.1934(8) 0.053(5) 1.0000 Uiso . . . . . . O2 O 0.6647(9) 0.4486(6) -0.0384(8) 0.055(5) 1.0000 Uiso . . . . . . O3 O 0.9594(11) 0.8605(9) 0.2653(10) 0.095(8) 1.0000 Uiso . . . . . . O4 O 0.7685(10) 0.8584(7) 0.4173(9) 0.074(6) 1.0000 Uiso . . . . . . N1 N 0.5773(9) 0.6747(6) 0.4699(7) 0.022(5) 1.0000 Uiso . . . . . . N2 N 0.4956(8) 0.7304(6) 0.4108(7) 0.017(5) 1.0000 Uiso . . . . . . N3 N 0.4188(9) 0.6463(7) 0.3663(8) 0.030(5) 1.0000 Uiso . . . . . . N4 N 0.5002(9) 0.5893(6) 0.4257(8) 0.025(5) 1.0000 Uiso . . . . . . N5 N 0.9764(9) 0.6731(7) 0.0915(8) 0.031(6) 1.0000 Uiso . . . . . . N6 N 0.9020(9) 0.7324(6) 0.0293(8) 0.019(5) 1.0000 Uiso . . . . . . N7 N 0.8400(9) 0.6488(7) -0.0364(8) 0.033(6) 1.0000 Uiso . . . . . . N8 N 0.9151(9) 0.5906(7) 0.0259(8) 0.032(6) 1.0000 Uiso . . . . . . C1 C 0.6128(12) 0.6396(9) 0.4901(10) 0.035(7) 1.0000 Uiso . . . . . . C2 C 0.6740(11) 0.6557(8) 0.5180(10) 0.035(7) 1.0000 Uiso D . . . . . C3 C 0.6701(12) 0.7004(9) 0.5158(11) 0.039(7) 1.0000 Uiso . . . . . . C4 C 0.6153(11) 0.7111(7) 0.4814(9) 0.017(6) 1.0000 Uiso . . . . . . C5 C 0.5913(11) 0.7550(8) 0.4665(10) 0.024(7) 1.0000 Uiso . . . . . . C6 C 0.5388(12) 0.7634(8) 0.4342(10) 0.026(7) 1.0000 Uiso . . . . . . C7 C 0.5097(12) 0.8052(9) 0.4126(11) 0.036(7) 1.0000 Uiso . . . . . . C8 C 0.4609(11) 0.7978(8) 0.3784(9) 0.031(7) 1.0000 Uiso D . . . . . C9 C 0.4502(12) 0.7477(8) 0.3751(10) 0.029(7) 1.0000 Uiso . . . . . . C10 C 0.4013(12) 0.7266(9) 0.3433(11) 0.036(7) 1.0000 Uiso . . . . . . C11 C 0.3891(13) 0.6813(9) 0.3377(11) 0.042(8) 1.0000 Uiso . . . . . . C12 C 0.3303(12) 0.6628(8) 0.3064(10) 0.049(8) 1.0000 Uiso D . . . . . C13 C 0.3337(11) 0.6190(8) 0.3104(10) 0.026(7) 1.0000 Uiso . . . . . . C14 C 0.3873(10) 0.6092(7) 0.3467(9) 0.017(6) 1.0000 Uiso . . . . . . C15 C 0.4110(12) 0.5642(8) 0.3595(11) 0.035(7) 1.0000 Uiso . . . . . . C16 C 0.4663(11) 0.5557(7) 0.3962(9) 0.015(6) 1.0000 Uiso . . . . . . C17 C 0.4986(12) 0.5152(9) 0.4105(11) 0.035(7) 1.0000 Uiso . . . . . . C18 C 0.5484(9) 0.5241(7) 0.4451(9) 0.013(6) 1.0000 Uiso D . . . . . C19 C 0.5516(10) 0.5700(7) 0.4547(9) 0.014(6) 1.0000 Uiso . . . . . . C20 C 0.6018(11) 0.5933(8) 0.4866(10) 0.024(7) 1.0000 Uiso . . . . . . C21 C 1.0036(11) 0.6382(8) 0.1169(10) 0.029(7) 1.0000 Uiso . . . . . . C22 C 1.0466(12) 0.6533(9) 0.1654(10) 0.052(8) 1.0000 Uiso D . . . . . C23 C 1.0404(12) 0.6970(9) 0.1699(11) 0.043(8) 1.0000 Uiso . . . . . . C24 C 0.9954(12) 0.7107(8) 0.1203(10) 0.032(7) 1.0000 Uiso . . . . . . C25 C 0.9752(12) 0.7549(8) 0.1058(11) 0.035(7) 1.0000 Uiso . . . . . . C26 C 0.9300(12) 0.7646(8) 0.0629(10) 0.029(7) 1.0000 Uiso . . . . . . C27 C 0.9035(13) 0.8070(9) 0.0442(11) 0.042(8) 1.0000 Uiso . . . . . . C28 C 0.8587(12) 0.7981(9) 0.0033(12) 0.055(9) 1.0000 Uiso D . . . . . C29 C 0.8563(11) 0.7509(8) -0.0066(10) 0.029(7) 1.0000 Uiso . . . . . . C30 C 0.8110(13) 0.7310(9) -0.0435(11) 0.039(8) 1.0000 Uiso . . . . . . C31 C 0.8053(12) 0.6856(8) -0.0557(10) 0.030(7) 1.0000 Uiso . . . . . . C32 C 0.7549(11) 0.6688(9) -0.0946(11) 0.043(8) 1.0000 Uiso D . . . . . C33 C 0.7552(13) 0.6253(10) -0.0946(11) 0.042(8) 1.0000 Uiso . . . . . . C34 C 0.8124(12) 0.6107(8) -0.0573(10) 0.031(7) 1.0000 Uiso . . . . . . C35 C 0.8318(12) 0.5684(8) -0.0455(10) 0.029(7) 1.0000 Uiso . . . . . . C36 C 0.8795(11) 0.5593(8) -0.0037(10) 0.023(7) 1.0000 Uiso . . . . . . C37 C 0.9034(12) 0.5157(9) 0.0147(11) 0.037(8) 1.0000 Uiso . . . . . . C38 C 0.9524(12) 0.5249(8) 0.0591(10) 0.040(8) 1.0000 Uiso D . . . . . C39 C 0.9560(12) 0.5713(8) 0.0661(10) 0.028(7) 1.0000 Uiso . . . . . . C40 C 0.9967(13) 0.5916(9) 0.1037(11) 0.041(8) 1.0000 Uiso . . . . . . C41 C 0.3815(11) 0.5264(8) 0.3311(10) 0.021(7) 1.0000 Uiso . . . . . . C42 C 0.3338(14) 0.5019(9) 0.3563(11) 0.046(8) 1.0000 Uiso . . . . . . C43 C 0.3073(13) 0.4649(9) 0.3244(12) 0.044(8) 1.0000 Uiso . . . . . . C44 C 0.3273(13) 0.4548(8) 0.2713(11) 0.037(8) 1.0000 Uiso . . . . . . C45 C 0.3735(12) 0.4798(8) 0.2464(11) 0.037(7) 1.0000 Uiso . . . . . . C46 C 0.4004(12) 0.5170(9) 0.2774(11) 0.040(8) 1.0000 Uiso . . . . . . C47 C 0.4381(14) 0.4909(9) 0.1625(12) 0.052(8) 1.0000 Uiso . . . . . . C48 C 0.4414(16) 0.4755(11) 0.1018(15) 0.079(11) 1.0000 Uiso . . . . . . C49 C 0.601(2) 0.4280(14) 0.0481(18) 0.123(15) 1.0000 Uiso . . . . . . C50 C 0.6532(14) 0.4614(10) 0.0196(13) 0.061(9) 1.0000 Uiso . . . . . . C51 C 0.7961(12) 0.5299(8) -0.0707(10) 0.029(7) 1.0000 Uiso . . . . . . C52 C 0.7447(13) 0.5088(9) -0.0401(11) 0.040(8) 1.0000 Uiso . . . . . . C53 C 0.7123(13) 0.4720(9) -0.0656(11) 0.036(7) 1.0000 Uiso . . . . . . C54 C 0.7281(15) 0.4567(10) -0.1179(13) 0.058(9) 1.0000 Uiso . . . . . . C55 C 0.7776(13) 0.4770(9) -0.1491(12) 0.046(8) 1.0000 Uiso . . . . . . C56 C 0.8163(12) 0.5128(8) -0.1255(11) 0.033(7) 1.0000 Uiso . . . . . . C57 C 1.0020(12) 0.7925(8) 0.1420(11) 0.034(7) 1.0000 Uiso . . . . . . C58 C 0.9689(13) 0.8095(9) 0.1850(12) 0.046(8) 1.0000 Uiso . . . . . . C59 C 0.9950(16) 0.8461(11) 0.2170(14) 0.067(9) 1.0000 Uiso . . . . . . C60 C 1.0477(16) 0.8664(10) 0.1994(14) 0.069(10) 1.0000 Uiso . . . . . . C61 C 1.0818(15) 0.8503(11) 0.1547(14) 0.073(10) 1.0000 Uiso . . . . . . C62 C 1.0592(12) 0.8143(9) 0.1218(11) 0.039(8) 1.0000 Uiso . . . . . . C63 C 0.956(3) 0.9090(19) 0.273(2) 0.155(19) 1.0000 Uiso . . . . . . C64 C 0.921(3) 0.9274(16) 0.235(2) 0.146(18) 1.0000 Uiso . . . . . . C65 C 0.828(2) 0.8519(17) 0.324(2) 0.157(18) 1.0000 Uiso . . . . . . C66 C 0.7720(17) 0.8339(11) 0.3614(15) 0.087(11) 1.0000 Uiso . . . . . . C67 C 0.6341(12) 0.7956(8) 0.4813(11) 0.030(7) 1.0000 Uiso . . . . . . C68 C 0.6797(14) 0.8068(10) 0.4422(12) 0.058(9) 1.0000 Uiso . . . . . . C69 C 0.7182(14) 0.8445(10) 0.4558(13) 0.060(9) 1.0000 Uiso . . . . . . C70 C 0.7187(13) 0.8681(9) 0.5076(12) 0.046(8) 1.0000 Uiso . . . . . . C71 C 0.6704(12) 0.8528(9) 0.5451(10) 0.037(7) 1.0000 Uiso . . . . . . C72 C 0.6293(12) 0.8170(8) 0.5341(10) 0.032(7) 1.0000 Uiso . . . . . . C73 C 0.7304(16) 0.7327(11) 0.5361(14) 0.076(10) 1.0000 Uiso . . . . . . C74 C 0.5338(13) 0.8516(10) 0.4278(11) 0.051(8) 1.0000 Uiso . . . . . . C75 C 0.2833(16) 0.5877(11) 0.2853(14) 0.079(10) 1.0000 Uiso . . . . . . C76 C 0.4805(12) 0.4677(9) 0.3888(11) 0.038(8) 1.0000 Uiso . . . . . . C77 C 1.0810(15) 0.7285(10) 0.2131(13) 0.070(10) 1.0000 Uiso . . . . . . C78 C 0.9240(14) 0.8546(11) 0.0668(12) 0.067(9) 1.0000 Uiso . . . . . . C79 C 0.7101(13) 0.5956(9) -0.1291(12) 0.052(8) 1.0000 Uiso . . . . . . C80 C 0.8829(11) 0.4677(8) 0.0002(10) 0.030(7) 1.0000 Uiso . . . . . . C81 C 0.7239(11) 0.6250(8) 0.5481(9) 0.048(3) 1.0000 Uiso D . . . . . C82 C 0.7729(12) 0.6065(8) 0.5057(11) 0.074(4) 1.0000 Uiso D . . . . . C83 C 0.8239(15) 0.6415(12) 0.4923(13) 0.126(5) 1.0000 Uiso D . . . . . C84 C 0.8747(19) 0.6461(14) 0.5421(16) 0.161(7) 1.0000 Uiso D . . . . . C85 C 0.924(2) 0.6848(14) 0.533(2) 0.207(9) 1.0000 Uiso D . . . . . C86 C 0.985(2) 0.680(2) 0.572(3) 0.251(11) 1.0000 Uiso D . . . . . C87 C 0.4177(11) 0.8304(8) 0.3440(9) 0.048(3) 1.0000 Uiso D . . . . . C88 C 0.4401(13) 0.8340(9) 0.2812(10) 0.074(4) 1.0000 Uiso D . . . . . C89 C 0.4088(16) 0.8742(10) 0.2496(14) 0.126(5) 1.0000 Uiso D . . . . . C90 C 0.3336(17) 0.8722(13) 0.2471(18) 0.161(7) 1.0000 Uiso D . . . . . C91 C 0.310(2) 0.8305(15) 0.214(3) 0.207(9) 1.0000 Uiso D . . . . . C92 C 0.235(2) 0.828(2) 0.207(3) 0.251(11) 1.0000 Uiso D . . . . . C93 C 0.2836(10) 0.6935(8) 0.2714(10) 0.048(3) 1.0000 Uiso D . . . . . C94 C 0.3142(14) 0.7126(8) 0.2164(10) 0.074(4) 1.0000 Uiso D . . . . . C95 C 0.333(2) 0.6768(10) 0.1731(13) 0.126(5) 1.0000 Uiso D . . . . . C96 C 0.355(2) 0.6984(11) 0.1166(15) 0.161(7) 1.0000 Uiso D . . . . . C97 C 0.381(3) 0.6648(13) 0.0722(18) 0.207(9) 1.0000 Uiso D . . . . . C98 C 0.408(3) 0.689(2) 0.019(2) 0.251(11) 1.0000 Uiso D . . . . . C99 C 0.5998(10) 0.4918(8) 0.4694(10) 0.048(3) 1.0000 Uiso D . . . . . C100 C 0.6597(12) 0.4892(10) 0.4290(11) 0.074(4) 1.0000 Uiso D . . . . . C101 C 0.7142(14) 0.4592(12) 0.4533(14) 0.126(5) 1.0000 Uiso D . . . . . C102 C 0.7739(16) 0.4588(13) 0.4137(17) 0.161(7) 1.0000 Uiso D . . . . . C103 C 0.819(2) 0.4992(15) 0.427(2) 0.207(9) 1.0000 Uiso D . . . . . C104 C 0.882(2) 0.498(2) 0.391(3) 0.251(11) 1.0000 Uiso D . . . . . C105 C 1.0879(10) 0.6216(8) 0.2028(10) 0.048(3) 1.0000 Uiso D . . . . . C106 C 1.0461(12) 0.5961(9) 0.2473(11) 0.074(4) 1.0000 Uiso D . . . . . C107 C 1.0869(15) 0.5577(11) 0.2756(16) 0.126(5) 1.0000 Uiso D . . . . . C108 C 1.0482(17) 0.5275(13) 0.3163(19) 0.161(7) 1.0000 Uiso D . . . . . C109 C 1.093(2) 0.4902(16) 0.341(2) 0.207(9) 1.0000 Uiso D . . . . . C110 C 1.055(3) 0.4556(18) 0.377(3) 0.251(11) 1.0000 Uiso D . . . . . C111 C 0.8119(10) 0.8317(8) -0.0253(10) 0.048(3) 1.0000 Uiso D . . . . . C112 C 0.7445(11) 0.8324(10) 0.0029(11) 0.074(4) 1.0000 Uiso D . . . . . C113 C 0.6959(14) 0.8612(13) -0.0328(14) 0.126(5) 1.0000 Uiso D . . . . . C114 C 0.6269(16) 0.8638(14) -0.0060(18) 0.161(7) 1.0000 Uiso D . . . . . C115 C 0.583(2) 0.8990(18) -0.0367(19) 0.207(9) 1.0000 Uiso D . . . . . C116 C 0.529(3) 0.919(2) 0.002(3) 0.251(11) 1.0000 Uiso D . . . . . C117 C 0.7045(10) 0.6995(8) -0.1246(9) 0.048(3) 1.0000 Uiso D . . . . . C118 C 0.6417(11) 0.7044(10) -0.0903(10) 0.074(4) 1.0000 Uiso D . . . . . C119 C 0.5861(14) 0.7246(13) -0.1271(13) 0.126(5) 1.0000 Uiso D . . . . . C120 C 0.5205(15) 0.7244(16) -0.0956(16) 0.161(7) 1.0000 Uiso D . . . . . C121 C 0.467(2) 0.7498(18) -0.131(2) 0.207(9) 1.0000 Uiso D . . . . . C122 C 0.400(2) 0.747(2) -0.100(3) 0.251(11) 1.0000 Uiso D . . . . . C123 C 0.9879(11) 0.4907(8) 0.0978(10) 0.048(3) 1.0000 Uiso D . . . . . C124 C 0.9470(12) 0.4810(10) 0.1515(10) 0.074(4) 1.0000 Uiso D . . . . . C125 C 0.9825(15) 0.4519(12) 0.1967(14) 0.126(5) 1.0000 Uiso D . . . . . C126 C 0.936(2) 0.4420(12) 0.2473(13) 0.161(7) 1.0000 Uiso D . . . . . C127 C 0.893(2) 0.4013(18) 0.2365(19) 0.207(9) 1.0000 Uiso D . . . . . C128 C 0.871(3) 0.381(2) 0.294(3) 0.251(11) 1.0000 Uiso D . . . . . C301 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C302 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C303 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C304 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C305 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C306 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C307 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C308 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C309 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C310 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C311 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C312 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C313 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C314 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C315 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C316 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C317 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C318 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C319 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C320 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C321 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C322 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C323 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C324 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C325 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C326 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C327 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C328 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C329 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C330 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C331 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C332 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C333 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C334 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C335 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C336 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C337 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C338 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C339 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C340 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C341 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C342 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C343 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C344 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C345 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C346 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C347 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C348 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C349 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C350 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C351 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C352 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C353 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C354 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C355 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C356 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C357 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C358 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C359 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . C360 C 0.6875(3) 0.6491(2) 0.2073(2) 0.022(2) 1.0000 Uiso . . . . . . H1 H 0.4989 0.6978 0.4200 0.0202 1.0000 Uiso . . . . . . H2 H 0.4888 0.6219 0.4256 0.0304 1.0000 Uiso . . . . . . H3 H 0.9134 0.6998 0.0307 0.0232 1.0000 Uiso . . . . . . H4 H 0.9118 0.6236 0.0192 0.0381 1.0000 Uiso . . . . . . H101 H 0.3708 0.7469 0.3215 0.0430 1.0000 Uiso . . . . . . H201 H 0.6330 0.5740 0.5092 0.0284 1.0000 Uiso . . . . . . H301 H 0.7791 0.7514 -0.0634 0.0471 1.0000 Uiso . . . . . . H401 H 1.0266 0.5712 0.1258 0.0495 1.0000 Uiso . . . . . . H421 H 0.3178 0.5094 0.3958 0.0557 1.0000 Uiso . . . . . . H431 H 0.2726 0.4460 0.3425 0.0528 1.0000 Uiso . . . . . . H441 H 0.3078 0.4286 0.2502 0.0449 1.0000 Uiso . . . . . . H461 H 0.4340 0.5364 0.2586 0.0485 1.0000 Uiso . . . . . . H471 H 0.4249 0.5232 0.1632 0.0619 1.0000 Uiso . . . . . . H472 H 0.4822 0.4874 0.1813 0.0619 1.0000 Uiso . . . . . . H481 H 0.4730 0.4956 0.0817 0.0954 1.0000 Uiso . . . . . . H482 H 0.3966 0.4792 0.0844 0.0954 1.0000 Uiso . . . . . . H491 H 0.5944 0.4366 0.0893 0.1470 1.0000 Uiso . . . . . . H492 H 0.6175 0.3966 0.0460 0.1470 1.0000 Uiso . . . . . . H501 H 0.6953 0.4600 0.0421 0.0735 1.0000 Uiso . . . . . . H502 H 0.6357 0.4927 0.0203 0.0735 1.0000 Uiso . . . . . . H521 H 0.7319 0.5198 -0.0011 0.0481 1.0000 Uiso . . . . . . H541 H 0.7041 0.4304 -0.1346 0.0696 1.0000 Uiso . . . . . . H551 H 0.7864 0.4663 -0.1892 0.0548 1.0000 Uiso . . . . . . H561 H 0.8552 0.5251 -0.1461 0.0400 1.0000 Uiso . . . . . . H581 H 0.9252 0.7967 0.1952 0.0556 1.0000 Uiso . . . . . . H601 H 1.0630 0.8942 0.2194 0.0828 1.0000 Uiso . . . . . . H611 H 1.1246 0.8646 0.1448 0.0870 1.0000 Uiso . . . . . . H621 H 1.0819 0.8043 0.0860 0.0472 1.0000 Uiso . . . . . . H631 H 1.0012 0.9217 0.2712 0.1864 1.0000 Uiso . . . . . . H632 H 0.9370 0.9155 0.3119 0.1864 1.0000 Uiso . . . . . . H641 H 0.9226 0.9604 0.2426 0.1747 1.0000 Uiso . . . . . . H642 H 0.9413 0.9207 0.1972 0.1747 1.0000 Uiso . . . . . . H651 H 0.8703 0.8509 0.3456 0.1889 1.0000 Uiso . . . . . . H652 H 0.8311 0.8341 0.2876 0.1889 1.0000 Uiso . . . . . . H661 H 0.7294 0.8376 0.3400 0.1045 1.0000 Uiso . . . . . . H662 H 0.7799 0.8014 0.3693 0.1045 1.0000 Uiso . . . . . . H681 H 0.6858 0.7894 0.4059 0.0694 1.0000 Uiso . . . . . . H701 H 0.7499 0.8930 0.5168 0.0557 1.0000 Uiso . . . . . . H711 H 0.6653 0.8689 0.5826 0.0445 1.0000 Uiso . . . . . . H721 H 0.5970 0.8068 0.5634 0.0379 1.0000 Uiso . . . . . . H731 H 0.7174 0.7647 0.5310 0.0908 1.0000 Uiso . . . . . . H732 H 0.7412 0.7269 0.5776 0.0908 1.0000 Uiso . . . . . . H733 H 0.7697 0.7262 0.5121 0.0908 1.0000 Uiso . . . . . . H741 H 0.5059 0.8744 0.4076 0.0606 1.0000 Uiso . . . . . . H742 H 0.5312 0.8561 0.4704 0.0606 1.0000 Uiso . . . . . . H743 H 0.5804 0.8550 0.4154 0.0606 1.0000 Uiso . . . . . . H751 H 0.2963 0.5561 0.2938 0.0943 1.0000 Uiso . . . . . . H752 H 0.2397 0.5941 0.3028 0.0943 1.0000 Uiso . . . . . . H753 H 0.2804 0.5922 0.2426 0.0943 1.0000 Uiso . . . . . . H761 H 0.5118 0.4454 0.4059 0.0454 1.0000 Uiso . . . . . . H762 H 0.4833 0.4668 0.3457 0.0454 1.0000 Uiso . . . . . . H763 H 0.4348 0.4602 0.4006 0.0454 1.0000 Uiso . . . . . . H771 H 1.0667 0.7603 0.2077 0.0835 1.0000 Uiso . . . . . . H772 H 1.1289 0.7259 0.2049 0.0835 1.0000 Uiso . . . . . . H773 H 1.0728 0.7191 0.2538 0.0835 1.0000 Uiso . . . . . . H781 H 0.8976 0.8780 0.0462 0.0804 1.0000 Uiso . . . . . . H782 H 0.9716 0.8596 0.0595 0.0804 1.0000 Uiso . . . . . . H783 H 0.9157 0.8565 0.1092 0.0804 1.0000 Uiso . . . . . . H791 H 0.7210 0.5635 -0.1209 0.0620 1.0000 Uiso . . . . . . H792 H 0.7157 0.6018 -0.1711 0.0620 1.0000 Uiso . . . . . . H793 H 0.6637 0.6016 -0.1181 0.0620 1.0000 Uiso . . . . . . H801 H 0.9117 0.4462 0.0219 0.0363 1.0000 Uiso . . . . . . H802 H 0.8875 0.4625 -0.0422 0.0363 1.0000 Uiso . . . . . . H803 H 0.8362 0.4629 0.0114 0.0363 1.0000 Uiso . . . . . . H811 H 0.7479 0.6424 0.5786 0.0571 1.0000 Uiso . . . . . . H812 H 0.7001 0.5994 0.5664 0.0571 1.0000 Uiso . . . . . . H821 H 0.7950 0.5796 0.5228 0.0883 1.0000 Uiso . . . . . . H822 H 0.7495 0.5978 0.4692 0.0883 1.0000 Uiso . . . . . . H831 H 0.8016 0.6711 0.4863 0.1508 1.0000 Uiso . . . . . . H832 H 0.8471 0.6328 0.4563 0.1508 1.0000 Uiso . . . . . . H841 H 0.8507 0.6517 0.5787 0.1938 1.0000 Uiso . . . . . . H842 H 0.8997 0.6173 0.5454 0.1938 1.0000 Uiso . . . . . . H851 H 0.9017 0.7139 0.5410 0.2481 1.0000 Uiso . . . . . . H852 H 0.9382 0.6844 0.4915 0.2481 1.0000 Uiso . . . . . . H861 H 1.0157 0.7054 0.5654 0.3007 1.0000 Uiso . . . . . . H862 H 0.9710 0.6805 0.6137 0.3007 1.0000 Uiso . . . . . . H863 H 1.0075 0.6510 0.5642 0.3007 1.0000 Uiso . . . . . . H871 H 0.4202 0.8607 0.3623 0.0571 1.0000 Uiso . . . . . . H872 H 0.3713 0.8195 0.3444 0.0571 1.0000 Uiso . . . . . . H881 H 0.4889 0.8375 0.2809 0.0883 1.0000 Uiso . . . . . . H882 H 0.4275 0.8059 0.2603 0.0883 1.0000 Uiso . . . . . . H891 H 0.4222 0.9023 0.2701 0.1508 1.0000 Uiso . . . . . . H892 H 0.4255 0.8750 0.2092 0.1508 1.0000 Uiso . . . . . . H901 H 0.3165 0.8996 0.2272 0.1938 1.0000 Uiso . . . . . . H902 H 0.3165 0.8710 0.2873 0.1938 1.0000 Uiso . . . . . . H911 H 0.3296 0.8310 0.1747 0.2481 1.0000 Uiso . . . . . . H912 H 0.3254 0.8032 0.2353 0.2481 1.0000 Uiso . . . . . . H921 H 0.2221 0.8006 0.1856 0.3007 1.0000 Uiso . . . . . . H922 H 0.2186 0.8553 0.1859 0.3007 1.0000 Uiso . . . . . . H923 H 0.2144 0.8276 0.2465 0.3007 1.0000 Uiso . . . . . . H931 H 0.2705 0.7192 0.2966 0.0571 1.0000 Uiso . . . . . . H932 H 0.2438 0.6758 0.2602 0.0571 1.0000 Uiso . . . . . . H941 H 0.3544 0.7299 0.2275 0.0883 1.0000 Uiso . . . . . . H942 H 0.2817 0.7331 0.1974 0.0883 1.0000 Uiso . . . . . . H951 H 0.3703 0.6585 0.1896 0.1508 1.0000 Uiso . . . . . . H952 H 0.2949 0.6569 0.1651 0.1508 1.0000 Uiso . . . . . . H961 H 0.3912 0.7204 0.1257 0.1938 1.0000 Uiso . . . . . . H962 H 0.3172 0.7145 0.0990 0.1938 1.0000 Uiso . . . . . . H971 H 0.4174 0.6468 0.0905 0.2481 1.0000 Uiso . . . . . . H972 H 0.3448 0.6444 0.0601 0.2481 1.0000 Uiso . . . . . . H981 H 0.4246 0.6658 -0.0093 0.3007 1.0000 Uiso . . . . . . H982 H 0.4450 0.7089 0.0304 0.3007 1.0000 Uiso . . . . . . H983 H 0.3725 0.7066 -0.0001 0.3007 1.0000 Uiso . . . . . . H991 H 0.6147 0.5026 0.5083 0.0571 1.0000 Uiso . . . . . . H992 H 0.5800 0.4613 0.4731 0.0571 1.0000 Uiso . . . . . . H1001 H 0.6776 0.5201 0.4236 0.0883 1.0000 Uiso . . . . . . H1002 H 0.6449 0.4770 0.3909 0.0883 1.0000 Uiso . . . . . . H1011 H 0.7280 0.4707 0.4922 0.1508 1.0000 Uiso . . . . . . H1012 H 0.6971 0.4280 0.4572 0.1508 1.0000 Uiso . . . . . . H1021 H 0.7992 0.4305 0.4201 0.1938 1.0000 Uiso . . . . . . H1022 H 0.7585 0.4603 0.3726 0.1938 1.0000 Uiso . . . . . . H1031 H 0.8306 0.4991 0.4686 0.2481 1.0000 Uiso . . . . . . H1032 H 0.7942 0.5274 0.4171 0.2481 1.0000 Uiso . . . . . . H1041 H 0.9097 0.5247 0.4007 0.3007 1.0000 Uiso . . . . . . H1042 H 0.9071 0.4700 0.4005 0.3007 1.0000 Uiso . . . . . . H1043 H 0.8706 0.4983 0.3490 0.3007 1.0000 Uiso . . . . . . H1051 H 1.1220 0.6395 0.2239 0.0571 1.0000 Uiso . . . . . . H1052 H 1.1097 0.5993 0.1772 0.0571 1.0000 Uiso . . . . . . H1061 H 1.0317 0.6174 0.2779 0.0883 1.0000 Uiso . . . . . . H1062 H 1.0067 0.5830 0.2274 0.0883 1.0000 Uiso . . . . . . H1071 H 1.1238 0.5715 0.2982 0.1508 1.0000 Uiso . . . . . . H1072 H 1.1050 0.5386 0.2442 0.1508 1.0000 Uiso . . . . . . H1081 H 1.0306 0.5460 0.3486 0.1938 1.0000 Uiso . . . . . . H1082 H 1.0109 0.5135 0.2944 0.1938 1.0000 Uiso . . . . . . H1091 H 1.1275 0.5044 0.3666 0.2481 1.0000 Uiso . . . . . . H1092 H 1.1147 0.4743 0.3087 0.2481 1.0000 Uiso . . . . . . H1101 H 1.0863 0.4323 0.3926 0.3007 1.0000 Uiso . . . . . . H1102 H 1.0338 0.4710 0.4105 0.3007 1.0000 Uiso . . . . . . H1103 H 1.0209 0.4409 0.3527 0.3007 1.0000 Uiso . . . . . . H1111 H 0.8316 0.8624 -0.0223 0.0571 1.0000 Uiso . . . . . . H1112 H 0.8061 0.8235 -0.0669 0.0571 1.0000 Uiso . . . . . . H1121 H 0.7489 0.8453 0.0426 0.0883 1.0000 Uiso . . . . . . H1122 H 0.7274 0.8011 0.0054 0.0883 1.0000 Uiso . . . . . . H1131 H 0.7139 0.8923 -0.0358 0.1508 1.0000 Uiso . . . . . . H1132 H 0.6916 0.8479 -0.0723 0.1508 1.0000 Uiso . . . . . . H1141 H 0.6317 0.8721 0.0357 0.1938 1.0000 Uiso . . . . . . H1142 H 0.6055 0.8337 -0.0092 0.1938 1.0000 Uiso . . . . . . H1151 H 0.6116 0.9240 -0.0501 0.2481 1.0000 Uiso . . . . . . H1152 H 0.5614 0.8844 -0.0708 0.2481 1.0000 Uiso . . . . . . H1161 H 0.5028 0.9414 -0.0211 0.3007 1.0000 Uiso . . . . . . H1162 H 0.5497 0.9342 0.0358 0.3007 1.0000 Uiso . . . . . . H1163 H 0.4995 0.8945 0.0152 0.3007 1.0000 Uiso . . . . . . H1171 H 0.7245 0.7298 -0.1296 0.0571 1.0000 Uiso . . . . . . H1172 H 0.6933 0.6866 -0.1633 0.0571 1.0000 Uiso . . . . . . H1181 H 0.6504 0.7244 -0.0565 0.0883 1.0000 Uiso . . . . . . H1182 H 0.6279 0.6741 -0.0764 0.0883 1.0000 Uiso . . . . . . H1191 H 0.5977 0.7562 -0.1370 0.1508 1.0000 Uiso . . . . . . H1192 H 0.5812 0.7066 -0.1633 0.1508 1.0000 Uiso . . . . . . H1201 H 0.5265 0.7395 -0.0573 0.1938 1.0000 Uiso . . . . . . H1202 H 0.5061 0.6928 -0.0896 0.1938 1.0000 Uiso . . . . . . H1211 H 0.4802 0.7819 -0.1351 0.2481 1.0000 Uiso . . . . . . H1212 H 0.4624 0.7357 -0.1698 0.2481 1.0000 Uiso . . . . . . H1221 H 0.3664 0.7638 -0.1230 0.3007 1.0000 Uiso . . . . . . H1222 H 0.4048 0.7615 -0.0608 0.3007 1.0000 Uiso . . . . . . H1223 H 0.3870 0.7154 -0.0955 0.3007 1.0000 Uiso . . . . . . H1231 H 1.0314 0.5031 0.1100 0.0571 1.0000 Uiso . . . . . . H1232 H 0.9944 0.4623 0.0758 0.0571 1.0000 Uiso . . . . . . H1241 H 0.9353 0.5102 0.1698 0.0883 1.0000 Uiso . . . . . . H1242 H 0.9061 0.4651 0.1390 0.0883 1.0000 Uiso . . . . . . H1251 H 1.0222 0.4682 0.2115 0.1508 1.0000 Uiso . . . . . . H1252 H 0.9963 0.4231 0.1786 0.1508 1.0000 Uiso . . . . . . H1261 H 0.9636 0.4365 0.2828 0.1938 1.0000 Uiso . . . . . . H1262 H 0.9077 0.4688 0.2535 0.1938 1.0000 Uiso . . . . . . H1271 H 0.9179 0.3781 0.2148 0.2481 1.0000 Uiso . . . . . . H1272 H 0.8533 0.4105 0.2134 0.2481 1.0000 Uiso . . . . . . H1281 H 0.8421 0.3548 0.2867 0.3007 1.0000 Uiso . . . . . . H1282 H 0.9101 0.3722 0.3174 0.3007 1.0000 Uiso . . . . . . H1283 H 0.8455 0.4046 0.3159 0.3007 1.0000 Uiso . . . . . . _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 . S2 . 2.197(18) yes S1 . C49 . 1.72(4) yes S2 . C48 . 1.72(3) yes S3 . S4 . 2.00(2) yes S3 . C64 . 1.75(5) yes S4 . C65 . 1.89(5) yes O1 . C45 . 1.36(3) yes O1 . C47 . 1.42(3) yes O2 . C50 . 1.42(3) yes O2 . C53 . 1.36(3) yes O3 . C59 . 1.41(3) yes O3 . C63 . 1.46(5) yes O4 . C66 . 1.49(4) yes O4 . C69 . 1.43(3) yes N1 . C1 . 1.35(3) yes N1 . C4 . 1.36(2) yes N2 . C6 . 1.42(3) yes N2 . C9 . 1.34(3) yes N2 . H1 . 1.000 no N3 . C11 . 1.37(3) yes N3 . C14 . 1.36(3) yes N4 . C16 . 1.39(3) yes N4 . C19 . 1.37(2) yes N4 . H2 . 1.000 no N5 . C21 . 1.32(3) yes N5 . C24 . 1.36(3) yes N6 . C26 . 1.36(3) yes N6 . C29 . 1.36(3) yes N6 . H3 . 1.000 no N7 . C31 . 1.38(3) yes N7 . C34 . 1.35(3) yes N8 . C36 . 1.36(3) yes N8 . C39 . 1.37(3) yes N8 . H4 . 1.000 no C1 . C2 . 1.48(3) yes C1 . C20 . 1.40(3) yes C2 . C3 . 1.34(3) yes C2 . C81 . 1.531(17) yes C3 . C4 . 1.40(3) yes C3 . C73 . 1.63(4) yes C4 . C5 . 1.44(3) yes C5 . C6 . 1.32(3) yes C5 . C67 . 1.53(3) yes C6 . C7 . 1.47(3) yes C7 . C8 . 1.28(3) yes C7 . C74 . 1.51(3) yes C8 . C9 . 1.51(3) yes C8 . C87 . 1.532(17) yes C9 . C10 . 1.38(3) yes C10 . C11 . 1.38(3) yes C10 . H101 . 1.000 no C11 . C12 . 1.50(3) yes C12 . C13 . 1.31(3) yes C12 . C93 . 1.544(17) yes C13 . C14 . 1.40(3) yes C13 . C75 . 1.50(4) yes C14 . C15 . 1.46(3) yes C15 . C16 . 1.43(3) yes C15 . C41 . 1.43(3) yes C16 . C17 . 1.41(3) yes C17 . C18 . 1.31(3) yes C17 . C76 . 1.55(3) yes C18 . C19 . 1.39(3) yes C18 . C99 . 1.526(17) yes C19 . C20 . 1.43(3) yes C20 . H201 . 1.000 no C21 . C22 . 1.49(3) yes C21 . C40 . 1.43(3) yes C22 . C23 . 1.31(3) yes C22 . C105 . 1.529(17) yes C23 . C24 . 1.52(3) yes C23 . C77 . 1.60(4) yes C24 . C25 . 1.42(3) yes C25 . C26 . 1.38(3) yes C25 . C57 . 1.50(3) yes C26 . C27 . 1.44(3) yes C27 . C28 . 1.34(3) yes C27 . C78 . 1.57(4) yes C28 . C29 . 1.43(3) yes C28 . C111 . 1.530(17) yes C29 . C30 . 1.38(3) yes C30 . C31 . 1.39(3) yes C30 . H301 . 1.000 no C31 . C32 . 1.45(3) yes C32 . C33 . 1.30(3) yes C32 . C117 . 1.536(17) yes C33 . C34 . 1.51(3) yes C33 . C79 . 1.50(3) yes C34 . C35 . 1.35(3) yes C35 . C36 . 1.39(3) yes C35 . C51 . 1.48(3) yes C36 . C37 . 1.45(3) yes C37 . C38 . 1.45(3) yes C37 . C80 . 1.53(3) yes C38 . C39 . 1.40(3) yes C38 . C123 . 1.534(17) yes C39 . C40 . 1.34(3) yes C40 . H401 . 1.000 no C41 . C42 . 1.36(3) yes C41 . C46 . 1.34(3) yes C42 . C43 . 1.43(3) yes C42 . H421 . 1.000 no C43 . C44 . 1.34(3) yes C43 . H431 . 1.000 no C44 . C45 . 1.34(3) yes C44 . H441 . 1.000 no C45 . C46 . 1.43(3) yes C46 . H461 . 1.000 no C47 . C48 . 1.48(4) yes C47 . H471 . 1.000 no C47 . H472 . 1.000 no C48 . H481 . 1.000 no C48 . H482 . 1.000 no C49 . C50 . 1.61(5) yes C49 . H491 . 0.999 no C49 . H492 . 1.000 no C50 . H501 . 1.000 no C50 . H502 . 1.000 no C51 . C52 . 1.42(3) yes C51 . C56 . 1.44(3) yes C52 . C53 . 1.41(3) yes C52 . H521 . 1.000 no C53 . C54 . 1.34(3) yes C54 . C55 . 1.39(3) yes C54 . H541 . 1.000 no C55 . C56 . 1.43(3) yes C55 . H551 . 1.000 no C56 . H561 . 1.000 no C57 . C58 . 1.31(3) yes C57 . C62 . 1.42(3) yes C58 . C59 . 1.42(4) yes C58 . H581 . 1.000 no C59 . C60 . 1.30(4) yes C60 . C61 . 1.34(4) yes C60 . H601 . 1.000 no C61 . C62 . 1.39(4) yes C61 . H611 . 1.000 no C62 . H621 . 1.000 no C63 . C64 . 1.26(6) yes C63 . H631 . 1.000 no C63 . H632 . 1.000 no C64 . H641 . 1.000 no C64 . H642 . 1.000 no C65 . C66 . 1.53(5) yes C65 . H651 . 1.000 no C65 . H652 . 1.000 no C66 . H661 . 1.000 no C66 . H662 . 1.000 no C67 . C68 . 1.35(3) yes C67 . C72 . 1.39(3) yes C68 . C69 . 1.40(4) yes C68 . H681 . 1.000 no C69 . C70 . 1.39(3) yes C70 . C71 . 1.40(3) yes C70 . H701 . 1.000 no C71 . C72 . 1.38(3) yes C71 . H711 . 1.000 no C72 . H721 . 1.000 no C73 . H731 . 1.000 no C73 . H732 . 1.000 no C73 . H733 . 1.000 no C74 . H741 . 1.000 no C74 . H742 . 1.000 no C74 . H743 . 1.000 no C75 . H751 . 1.000 no C75 . H752 . 1.000 no C75 . H753 . 1.000 no C76 . H761 . 1.000 no C76 . H762 . 1.000 no C76 . H763 . 1.000 no C77 . H771 . 1.000 no C77 . H772 . 1.000 no C77 . H773 . 1.000 no C78 . H781 . 1.000 no C78 . H782 . 1.000 no C78 . H783 . 1.000 no C79 . H791 . 1.000 no C79 . H792 . 1.000 no C79 . H793 . 1.000 no C80 . H801 . 1.000 no C80 . H802 . 1.000 no C80 . H803 . 1.000 no C81 . C82 . 1.516(17) yes C81 . H811 . 1.000 no C81 . H812 . 1.000 no C82 . C83 . 1.507(18) yes C82 . H821 . 1.000 no C82 . H822 . 1.000 no C83 . C84 . 1.546(19) yes C83 . H831 . 1.000 no C83 . H832 . 1.000 no C84 . C85 . 1.548(19) yes C84 . H841 . 1.000 no C84 . H842 . 1.000 no C85 . C86 . 1.548(19) yes C85 . H851 . 1.000 no C85 . H852 . 1.000 no C86 . H861 . 1.000 no C86 . H862 . 1.000 no C86 . H863 . 1.000 no C87 . C88 . 1.535(17) yes C87 . H871 . 1.000 no C87 . H872 . 1.000 no C88 . C89 . 1.541(18) yes C88 . H881 . 1.000 no C88 . H882 . 1.000 no C89 . C90 . 1.535(18) yes C89 . H891 . 1.000 no C89 . H892 . 1.000 no C90 . C91 . 1.533(19) yes C90 . H901 . 1.000 no C90 . H902 . 1.000 no C91 . C92 . 1.545(19) yes C91 . H911 . 1.000 no C91 . H912 . 1.000 no C92 . H921 . 1.000 no C92 . H922 . 1.000 no C92 . H923 . 0.999 no C93 . C94 . 1.537(17) yes C93 . H931 . 1.000 no C93 . H932 . 1.000 no C94 . C95 . 1.520(18) yes C94 . H941 . 1.000 no C94 . H942 . 1.000 no C95 . C96 . 1.533(18) yes C95 . H951 . 1.000 no C95 . H952 . 1.000 no C96 . C97 . 1.534(19) yes C96 . H961 . 1.000 no C96 . H962 . 1.000 no C97 . C98 . 1.538(19) yes C97 . H971 . 1.001 no C97 . H972 . 0.999 no C98 . H981 . 1.000 no C98 . H982 . 0.997 no C98 . H983 . 1.003 no C99 . C100 . 1.549(17) yes C99 . H991 . 1.000 no C99 . H992 . 1.000 no C100 . C101 . 1.530(18) yes C100 . H1001 . 1.000 no C100 . H1002 . 1.000 no C101 . C102 . 1.535(18) yes C101 . H1011 . 1.000 no C101 . H1012 . 1.000 no C102 . C103 . 1.539(19) yes C102 . H1021 . 1.000 no C102 . H1022 . 1.000 no C103 . C104 . 1.544(19) yes C103 . H1031 . 1.000 no C103 . H1032 . 0.999 no C104 . H1041 . 1.000 no C104 . H1042 . 1.000 no C104 . H1043 . 1.000 no C105 . C106 . 1.546(17) yes C105 . H1051 . 1.000 no C105 . H1052 . 1.000 no C106 . C107 . 1.555(18) yes C106 . H1061 . 1.000 no C106 . H1062 . 1.000 no C107 . C108 . 1.530(18) yes C107 . H1071 . 1.000 no C107 . H1072 . 1.000 no C108 . C109 . 1.553(19) yes C108 . H1081 . 1.000 no C108 . H1082 . 1.000 no C109 . C110 . 1.544(19) yes C109 . H1091 . 1.000 no C109 . H1092 . 1.000 no C110 . H1101 . 1.000 no C110 . H1102 . 1.000 no C110 . H1103 . 1.000 no C111 . C112 . 1.528(17) yes C111 . H1111 . 1.000 no C111 . H1112 . 1.000 no C112 . C113 . 1.545(18) yes C112 . H1121 . 1.000 no C112 . H1122 . 1.000 no C113 . C114 . 1.547(18) yes C113 . H1131 . 1.000 no C113 . H1132 . 1.000 no C114 . C115 . 1.548(19) yes C114 . H1141 . 1.000 no C114 . H1142 . 1.000 no C115 . C116 . 1.546(19) yes C115 . H1151 . 1.000 no C115 . H1152 . 0.999 no C116 . H1161 . 1.000 no C116 . H1162 . 1.000 no C116 . H1163 . 1.000 no C117 . C118 . 1.524(17) yes C117 . H1171 . 1.000 no C117 . H1172 . 1.000 no C118 . C119 . 1.533(18) yes C118 . H1181 . 1.000 no C118 . H1182 . 1.000 no C119 . C120 . 1.532(18) yes C119 . H1191 . 1.000 no C119 . H1192 . 1.000 no C120 . C121 . 1.552(19) yes C120 . H1201 . 1.001 no C120 . H1202 . 0.999 no C121 . C122 . 1.545(19) yes C121 . H1211 . 0.999 no C121 . H1212 . 1.001 no C122 . H1221 . 1.000 no C122 . H1222 . 1.000 no C122 . H1223 . 0.999 no C123 . C124 . 1.533(17) yes C123 . H1231 . 1.000 no C123 . H1232 . 1.000 no C124 . C125 . 1.534(18) yes C124 . H1241 . 1.000 no C124 . H1242 . 1.000 no C125 . C126 . 1.544(18) yes C125 . H1251 . 1.000 no C125 . H1252 . 1.000 no C126 . C127 . 1.525(19) yes C126 . H1261 . 1.000 no C126 . H1262 . 1.000 no C127 . C128 . 1.533(19) yes C127 . H1271 . 1.000 no C127 . H1272 . 1.000 no C128 . H1281 . 1.000 no C128 . H1282 . 1.000 no C128 . H1283 . 1.000 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 S2 . S1 . C49 . 95.9(16) yes S1 . S2 . C48 . 100.6(13) yes S4 . S3 . C64 . 104.8(19) yes S3 . S4 . C65 . 97.2(18) yes C45 . O1 . C47 . 118(2) yes C50 . O2 . C53 . 115(2) yes C59 . O3 . C63 . 115(3) yes C66 . O4 . C69 . 116(2) yes C1 . N1 . C4 . 104.5(18) yes C6 . N2 . C9 . 113.0(19) yes C6 . N2 . H1 . 123.522 no C9 . N2 . H1 . 123.526 no C11 . N3 . C14 . 104.7(19) yes C16 . N4 . C19 . 108.0(18) yes C16 . N4 . H2 . 126.019 no C19 . N4 . H2 . 126.012 no C21 . N5 . C24 . 108.6(19) yes C26 . N6 . C29 . 110.1(19) yes C26 . N6 . H3 . 124.971 no C29 . N6 . H3 . 124.972 no C31 . N7 . C34 . 110.1(19) yes C36 . N8 . C39 . 111.7(20) yes C36 . N8 . H4 . 124.143 no C39 . N8 . H4 . 124.149 no N1 . C1 . C2 . 110(2) yes N1 . C1 . C20 . 131(2) yes C2 . C1 . C20 . 119(2) yes C1 . C2 . C3 . 104.9(20) yes C1 . C2 . C81 . 124(2) yes C3 . C2 . C81 . 131(2) yes C2 . C3 . C4 . 107(2) yes C2 . C3 . C73 . 122(2) yes C4 . C3 . C73 . 129(2) yes N1 . C4 . C3 . 112(2) yes N1 . C4 . C5 . 119.4(20) yes C3 . C4 . C5 . 128(2) yes C4 . C5 . C6 . 125(2) yes C4 . C5 . C67 . 118.5(20) yes C6 . C5 . C67 . 116(2) yes N2 . C6 . C5 . 125(2) yes N2 . C6 . C7 . 102.2(19) yes C5 . C6 . C7 . 132(2) yes C6 . C7 . C8 . 112(2) yes C6 . C7 . C74 . 125(2) yes C8 . C7 . C74 . 123(2) yes C7 . C8 . C9 . 108.3(19) yes C7 . C8 . C87 . 130(2) yes C9 . C8 . C87 . 121(2) yes N2 . C9 . C8 . 104.6(19) yes N2 . C9 . C10 . 130(2) yes C8 . C9 . C10 . 125(2) yes C9 . C10 . C11 . 129(2) yes C9 . C10 . H101 . 115.715 no C11 . C10 . H101 . 115.721 no N3 . C11 . C10 . 128(2) yes N3 . C11 . C12 . 107(2) yes C10 . C11 . C12 . 123(2) yes C11 . C12 . C13 . 107(2) yes C11 . C12 . C93 . 121(2) yes C13 . C12 . C93 . 131(2) yes C12 . C13 . C14 . 107(2) yes C12 . C13 . C75 . 124(2) yes C14 . C13 . C75 . 129(2) yes N3 . C14 . C13 . 113.1(20) yes N3 . C14 . C15 . 122(2) yes C13 . C14 . C15 . 125(2) yes C14 . C15 . C16 . 123(2) yes C14 . C15 . C41 . 120(2) yes C16 . C15 . C41 . 117(2) yes N4 . C16 . C15 . 123(2) yes N4 . C16 . C17 . 105.9(19) yes C15 . C16 . C17 . 131(2) yes C16 . C17 . C18 . 109(2) yes C16 . C17 . C76 . 127(2) yes C18 . C17 . C76 . 124(2) yes C17 . C18 . C19 . 109.3(19) yes C17 . C18 . C99 . 128(2) yes C19 . C18 . C99 . 122.2(20) yes N4 . C19 . C18 . 107.7(18) yes N4 . C19 . C20 . 125.9(20) yes C18 . C19 . C20 . 126.3(20) yes C1 . C20 . C19 . 128(2) yes C1 . C20 . H201 . 115.844 no C19 . C20 . H201 . 115.844 no N5 . C21 . C22 . 110(2) yes N5 . C21 . C40 . 129(2) yes C22 . C21 . C40 . 121(2) yes C21 . C22 . C23 . 108(2) yes C21 . C22 . C105 . 124(2) yes C23 . C22 . C105 . 128(2) yes C22 . C23 . C24 . 105(2) yes C22 . C23 . C77 . 126(2) yes C24 . C23 . C77 . 128(2) yes N5 . C24 . C23 . 108(2) yes N5 . C24 . C25 . 125(2) yes C23 . C24 . C25 . 127(2) yes C24 . C25 . C26 . 124(2) yes C24 . C25 . C57 . 117(2) yes C26 . C25 . C57 . 119(2) yes N6 . C26 . C25 . 123(2) yes N6 . C26 . C27 . 107(2) yes C25 . C26 . C27 . 130(2) yes C26 . C27 . C28 . 107(2) yes C26 . C27 . C78 . 127(2) yes C28 . C27 . C78 . 127(2) yes C27 . C28 . C29 . 109(2) yes C27 . C28 . C111 . 126(3) yes C29 . C28 . C111 . 124(2) yes N6 . C29 . C28 . 106.4(20) yes N6 . C29 . C30 . 131(2) yes C28 . C29 . C30 . 123(2) yes C29 . C30 . C31 . 127(2) yes C29 . C30 . H301 . 116.640 no C31 . C30 . H301 . 116.636 no N7 . C31 . C30 . 132(2) yes N7 . C31 . C32 . 106(2) yes C30 . C31 . C32 . 121(2) yes C31 . C32 . C33 . 110(2) yes C31 . C32 . C117 . 123(2) yes C33 . C32 . C117 . 127(3) yes C32 . C33 . C34 . 107(2) yes C32 . C33 . C79 . 126(3) yes C34 . C33 . C79 . 127(2) yes N7 . C34 . C33 . 106(2) yes N7 . C34 . C35 . 126(2) yes C33 . C34 . C35 . 128(2) yes C34 . C35 . C36 . 122(2) yes C34 . C35 . C51 . 120(2) yes C36 . C35 . C51 . 118(2) yes N8 . C36 . C35 . 126(2) yes N8 . C36 . C37 . 107(2) yes C35 . C36 . C37 . 127(2) yes C36 . C37 . C38 . 105(2) yes C36 . C37 . C80 . 133(2) yes C38 . C37 . C80 . 121(2) yes C37 . C38 . C39 . 108(2) yes C37 . C38 . C123 . 127(2) yes C39 . C38 . C123 . 125(2) yes N8 . C39 . C38 . 108(2) yes N8 . C39 . C40 . 128(2) yes C38 . C39 . C40 . 124(2) yes C21 . C40 . C39 . 130(2) yes C21 . C40 . H401 . 115.152 no C39 . C40 . H401 . 115.156 no C15 . C41 . C42 . 122(2) yes C15 . C41 . C46 . 118(2) yes C42 . C41 . C46 . 120(2) yes C41 . C42 . C43 . 118(2) yes C41 . C42 . H421 . 121.236 no C43 . C42 . H421 . 121.237 no C42 . C43 . C44 . 122(3) yes C42 . C43 . H431 . 118.939 no C44 . C43 . H431 . 118.938 no C43 . C44 . C45 . 120(3) yes C43 . C44 . H441 . 120.111 no C45 . C44 . H441 . 120.102 no O1 . C45 . C44 . 114(2) yes O1 . C45 . C46 . 127(2) yes C44 . C45 . C46 . 119(3) yes C41 . C46 . C45 . 121(2) yes C41 . C46 . H461 . 119.455 no C45 . C46 . H461 . 119.454 no O1 . C47 . C48 . 111(2) yes O1 . C47 . H471 . 109.212 no C48 . C47 . H471 . 109.207 no O1 . C47 . H472 . 109.208 no C48 . C47 . H472 . 109.209 no H471 . C47 . H472 . 109.462 no S2 . C48 . C47 . 119(2) yes S2 . C48 . H481 . 107.114 no C47 . C48 . H481 . 107.117 no S2 . C48 . H482 . 107.117 no C47 . C48 . H482 . 107.116 no H481 . C48 . H482 . 109.475 no S1 . C49 . C50 . 111(3) yes S1 . C49 . H491 . 109.254 no C50 . C49 . H491 . 109.135 no S1 . C49 . H492 . 109.199 no C50 . C49 . H492 . 109.077 no H491 . C49 . H492 . 109.478 no O2 . C50 . C49 . 110(3) yes O2 . C50 . H501 . 109.357 no C49 . C50 . H501 . 109.394 no O2 . C50 . H502 . 109.349 no C49 . C50 . H502 . 109.347 no H501 . C50 . H502 . 109.453 no C35 . C51 . C52 . 121(2) yes C35 . C51 . C56 . 119(2) yes C52 . C51 . C56 . 120(2) yes C51 . C52 . C53 . 119(2) yes C51 . C52 . H521 . 120.634 no C53 . C52 . H521 . 120.635 no O2 . C53 . C52 . 123(2) yes O2 . C53 . C54 . 115(3) yes C52 . C53 . C54 . 122(3) yes C53 . C54 . C55 . 121(3) yes C53 . C54 . H541 . 119.741 no C55 . C54 . H541 . 119.740 no C54 . C55 . C56 . 122(3) yes C54 . C55 . H551 . 119.079 no C56 . C55 . H551 . 119.074 no C51 . C56 . C55 . 116(2) yes C51 . C56 . H561 . 121.947 no C55 . C56 . H561 . 121.945 no C25 . C57 . C58 . 122(2) yes C25 . C57 . C62 . 117(2) yes C58 . C57 . C62 . 120(2) yes C57 . C58 . C59 . 120(3) yes C57 . C58 . H581 . 119.990 no C59 . C58 . H581 . 119.976 no O3 . C59 . C58 . 117(3) yes O3 . C59 . C60 . 123(3) yes C58 . C59 . C60 . 120(3) yes C59 . C60 . C61 . 121(3) yes C59 . C60 . H601 . 119.533 no C61 . C60 . H601 . 119.529 no C60 . C61 . C62 . 122(3) yes C60 . C61 . H611 . 119.158 no C62 . C61 . H611 . 119.154 no C57 . C62 . C61 . 116(3) yes C57 . C62 . H621 . 121.918 no C61 . C62 . H621 . 121.929 no O3 . C63 . C64 . 112(5) yes O3 . C63 . H631 . 108.880 no C64 . C63 . H631 . 108.861 no O3 . C63 . H632 . 108.869 no C64 . C63 . H632 . 108.844 no H631 . C63 . H632 . 109.485 no S3 . C64 . C63 . 121(4) yes S3 . C64 . H641 . 106.466 no C63 . C64 . H641 . 106.478 no S3 . C64 . H642 . 106.476 no C63 . C64 . H642 . 106.490 no H641 . C64 . H642 . 109.440 no S4 . C65 . C66 . 105(3) yes S4 . C65 . H651 . 110.664 no C66 . C65 . H651 . 110.679 no S4 . C65 . H652 . 110.628 no C66 . C65 . H652 . 110.636 no H651 . C65 . H652 . 109.487 no O4 . C66 . C65 . 111(3) yes O4 . C66 . H661 . 109.013 no C65 . C66 . H661 . 109.037 no O4 . C66 . H662 . 109.016 no C65 . C66 . H662 . 109.017 no H661 . C66 . H662 . 109.466 no C5 . C67 . C68 . 116(2) yes C5 . C67 . C72 . 121(2) yes C68 . C67 . C72 . 122(2) yes C67 . C68 . C69 . 116(3) yes C67 . C68 . H681 . 122.062 no C69 . C68 . H681 . 122.070 no O4 . C69 . C68 . 120(3) yes O4 . C69 . C70 . 113(3) yes C68 . C69 . C70 . 127(3) yes C69 . C70 . C71 . 112(3) yes C69 . C70 . H701 . 124.056 no C71 . C70 . H701 . 124.055 no C70 . C71 . C72 . 125(2) yes C70 . C71 . H711 . 117.672 no C72 . C71 . H711 . 117.662 no C67 . C72 . C71 . 118(2) yes C67 . C72 . H721 . 120.938 no C71 . C72 . H721 . 120.939 no C3 . C73 . H731 . 109.472 no C3 . C73 . H732 . 109.466 no H731 . C73 . H732 . 109.474 no C3 . C73 . H733 . 109.467 no H731 . C73 . H733 . 109.477 no H732 . C73 . H733 . 109.471 no C7 . C74 . H741 . 109.468 no C7 . C74 . H742 . 109.467 no H741 . C74 . H742 . 109.479 no C7 . C74 . H743 . 109.464 no H741 . C74 . H743 . 109.474 no H742 . C74 . H743 . 109.476 no C13 . C75 . H751 . 109.465 no C13 . C75 . H752 . 109.465 no H751 . C75 . H752 . 109.478 no C13 . C75 . H753 . 109.466 no H751 . C75 . H753 . 109.477 no H752 . C75 . H753 . 109.477 no C17 . C76 . H761 . 109.465 no C17 . C76 . H762 . 109.469 no H761 . C76 . H762 . 109.473 no C17 . C76 . H763 . 109.469 no H761 . C76 . H763 . 109.474 no H762 . C76 . H763 . 109.478 no C23 . C77 . H771 . 109.467 no C23 . C77 . H772 . 109.467 no H771 . C77 . H772 . 109.475 no C23 . C77 . H773 . 109.466 no H771 . C77 . H773 . 109.478 no H772 . C77 . H773 . 109.474 no C27 . C78 . H781 . 109.459 no C27 . C78 . H782 . 109.465 no H781 . C78 . H782 . 109.481 no C27 . C78 . H783 . 109.462 no H781 . C78 . H783 . 109.477 no H782 . C78 . H783 . 109.483 no C33 . C79 . H791 . 109.469 no C33 . C79 . H792 . 109.472 no H791 . C79 . H792 . 109.481 no C33 . C79 . H793 . 109.463 no H791 . C79 . H793 . 109.468 no H792 . C79 . H793 . 109.474 no C37 . C80 . H801 . 109.467 no C37 . C80 . H802 . 109.467 no H801 . C80 . H802 . 109.472 no C37 . C80 . H803 . 109.469 no H801 . C80 . H803 . 109.477 no H802 . C80 . H803 . 109.477 no C2 . C81 . C82 . 111.1(14) yes C2 . C81 . H811 . 109.054 no C82 . C81 . H811 . 109.056 no C2 . C81 . H812 . 109.055 no C82 . C81 . H812 . 109.053 no H811 . C81 . H812 . 109.466 no C81 . C82 . C83 . 110.2(16) yes C81 . C82 . H821 . 109.302 no C83 . C82 . H821 . 109.292 no C81 . C82 . H822 . 109.304 no C83 . C82 . H822 . 109.297 no H821 . C82 . H822 . 109.471 no C82 . C83 . C84 . 111.3(16) yes C82 . C83 . H831 . 109.008 no C84 . C83 . H831 . 109.003 no C82 . C83 . H832 . 109.016 no C84 . C83 . H832 . 109.008 no H831 . C83 . H832 . 109.462 no C83 . C84 . C85 . 112.8(17) yes C83 . C84 . H841 . 108.634 no C85 . C84 . H841 . 108.622 no C83 . C84 . H842 . 108.632 no C85 . C84 . H842 . 108.630 no H841 . C84 . H842 . 109.471 no C84 . C85 . C86 . 111.3(18) yes C84 . C85 . H851 . 109.014 no C86 . C85 . H851 . 108.986 no C84 . C85 . H852 . 109.006 no C86 . C85 . H852 . 109.002 no H851 . C85 . H852 . 109.467 no C85 . C86 . H861 . 109.477 no C85 . C86 . H862 . 109.483 no H861 . C86 . H862 . 109.499 no C85 . C86 . H863 . 109.453 no H861 . C86 . H863 . 109.450 no H862 . C86 . H863 . 109.466 no C8 . C87 . C88 . 111.3(14) yes C8 . C87 . H871 . 109.025 no C88 . C87 . H871 . 109.029 no C8 . C87 . H872 . 109.017 no C88 . C87 . H872 . 109.022 no H871 . C87 . H872 . 109.464 no C87 . C88 . C89 . 112.3(15) yes C87 . C88 . H881 . 108.762 no C89 . C88 . H881 . 108.768 no C87 . C88 . H882 . 108.767 no C89 . C88 . H882 . 108.768 no H881 . C88 . H882 . 109.467 no C88 . C89 . C90 . 113.2(16) yes C88 . C89 . H891 . 108.537 no C90 . C89 . H891 . 108.537 no C88 . C89 . H892 . 108.537 no C90 . C89 . H892 . 108.544 no H891 . C89 . H892 . 109.469 no C89 . C90 . C91 . 111.0(18) yes C89 . C90 . H901 . 109.095 no C91 . C90 . H901 . 109.079 no C89 . C90 . H902 . 109.100 no C91 . C90 . H902 . 109.102 no H901 . C90 . H902 . 109.476 no C90 . C91 . C92 . 112.9(18) yes C90 . C91 . H911 . 108.624 no C92 . C91 . H911 . 108.660 no C90 . C91 . H912 . 108.591 no C92 . C91 . H912 . 108.587 no H911 . C91 . H912 . 109.441 no C91 . C92 . H921 . 109.436 no C91 . C92 . H922 . 109.424 no H921 . C92 . H922 . 109.424 no C91 . C92 . H923 . 109.509 no H921 . C92 . H923 . 109.511 no H922 . C92 . H923 . 109.523 no C12 . C93 . C94 . 113.6(14) yes C12 . C93 . H931 . 108.434 no C94 . C93 . H931 . 108.429 no C12 . C93 . H932 . 108.437 no C94 . C93 . H932 . 108.430 no H931 . C93 . H932 . 109.467 no C93 . C94 . C95 . 113.5(15) yes C93 . C94 . H941 . 108.446 no C95 . C94 . H941 . 108.440 no C93 . C94 . H942 . 108.446 no C95 . C94 . H942 . 108.444 no H941 . C94 . H942 . 109.466 no C94 . C95 . C96 . 110.4(15) yes C94 . C95 . H951 . 109.238 no C96 . C95 . H951 . 109.224 no C94 . C95 . H952 . 109.232 no C96 . C95 . H952 . 109.228 no H951 . C95 . H952 . 109.469 no C95 . C96 . C97 . 113.9(17) yes C95 . C96 . H961 . 108.372 no C97 . C96 . H961 . 108.405 no C95 . C96 . H962 . 108.362 no C97 . C96 . H962 . 108.316 no H961 . C96 . H962 . 109.462 no C96 . C97 . C98 . 111.6(18) yes C96 . C97 . H971 . 108.878 no C98 . C97 . H971 . 108.736 no C96 . C97 . H972 . 108.999 no C98 . C97 . H972 . 109.089 no H971 . C97 . H972 . 109.484 no C97 . C98 . H981 . 109.492 no C97 . C98 . H982 . 109.704 no H981 . C98 . H982 . 109.713 no C97 . C98 . H983 . 109.260 no H981 . C98 . H983 . 109.212 no H982 . C98 . H983 . 109.445 no C18 . C99 . C100 . 110.6(13) yes C18 . C99 . H991 . 109.199 no C100 . C99 . H991 . 109.195 no C18 . C99 . H992 . 109.198 no C100 . C99 . H992 . 109.196 no H991 . C99 . H992 . 109.467 no C99 . C100 . C101 . 112.4(14) yes C99 . C100 . H1001 . 108.750 no C101 . C100 . H1001 . 108.743 no C99 . C100 . H1002 . 108.749 no C101 . C100 . H1002 . 108.737 no H1001 . C100 . H1002 . 109.470 no C100 . C101 . C102 . 111.2(16) yes C100 . C101 . H1011 . 109.036 no C102 . C101 . H1011 . 109.024 no C100 . C101 . H1012 . 109.045 no C102 . C101 . H1012 . 109.032 no H1011 . C101 . H1012 . 109.464 no C101 . C102 . C103 . 110.5(18) yes C101 . C102 . H1021 . 109.226 no C103 . C102 . H1021 . 109.244 no C101 . C102 . H1022 . 109.214 no C103 . C102 . H1022 . 109.191 no H1021 . C102 . H1022 . 109.463 no C102 . C103 . C104 . 112.0(18) yes C102 . C103 . H1031 . 108.795 no C104 . C103 . H1031 . 108.780 no C102 . C103 . H1032 . 108.868 no C104 . C103 . H1032 . 108.847 no H1031 . C103 . H1032 . 109.483 no C103 . C104 . H1041 . 109.483 no C103 . C104 . H1042 . 109.498 no H1041 . C104 . H1042 . 109.467 no C103 . C104 . H1043 . 109.454 no H1041 . C104 . H1043 . 109.470 no H1042 . C104 . H1043 . 109.455 no C22 . C105 . C106 . 112.2(14) yes C22 . C105 . H1051 . 108.780 no C106 . C105 . H1051 . 108.781 no C22 . C105 . H1052 . 108.781 no C106 . C105 . H1052 . 108.775 no H1051 . C105 . H1052 . 109.469 no C105 . C106 . C107 . 110.4(14) yes C105 . C106 . H1061 . 109.239 no C107 . C106 . H1061 . 109.239 no C105 . C106 . H1062 . 109.244 no C107 . C106 . H1062 . 109.257 no H1061 . C106 . H1062 . 109.459 no C106 . C107 . C108 . 114.6(15) yes C106 . C107 . H1071 . 108.171 no C108 . C107 . H1071 . 108.175 no C106 . C107 . H1072 . 108.149 no C108 . C107 . H1072 . 108.158 no H1071 . C107 . H1072 . 109.480 no C107 . C108 . C109 . 110.3(17) yes C107 . C108 . H1081 . 109.261 no C109 . C108 . H1081 . 109.276 no C107 . C108 . H1082 . 109.269 no C109 . C108 . H1082 . 109.276 no H1081 . C108 . H1082 . 109.452 no C108 . C109 . C110 . 112.7(18) yes C108 . C109 . H1091 . 108.655 no C110 . C109 . H1091 . 108.667 no C108 . C109 . H1092 . 108.652 no C110 . C109 . H1092 . 108.660 no H1091 . C109 . H1092 . 109.483 no C109 . C110 . H1101 . 109.473 no C109 . C110 . H1102 . 109.463 no H1101 . C110 . H1102 . 109.484 no C109 . C110 . H1103 . 109.467 no H1101 . C110 . H1103 . 109.483 no H1102 . C110 . H1103 . 109.457 no C28 . C111 . C112 . 112.5(14) yes C28 . C111 . H1111 . 108.710 no C112 . C111 . H1111 . 108.714 no C28 . C111 . H1112 . 108.705 no C112 . C111 . H1112 . 108.712 no H1111 . C111 . H1112 . 109.465 no C111 . C112 . C113 . 110.6(14) yes C111 . C112 . H1121 . 109.191 no C113 . C112 . H1121 . 109.194 no C111 . C112 . H1122 . 109.193 no C113 . C112 . H1122 . 109.193 no H1121 . C112 . H1122 . 109.470 no C112 . C113 . C114 . 113.1(15) yes C112 . C113 . H1131 . 108.559 no C114 . C113 . H1131 . 108.562 no C112 . C113 . H1132 . 108.561 no C114 . C113 . H1132 . 108.560 no H1131 . C113 . H1132 . 109.468 no C113 . C114 . C115 . 111.8(17) yes C113 . C114 . H1141 . 108.882 no C115 . C114 . H1141 . 108.910 no C113 . C114 . H1142 . 108.888 no C115 . C114 . H1142 . 108.864 no H1141 . C114 . H1142 . 109.463 no C114 . C115 . C116 . 114.2(18) yes C114 . C115 . H1151 . 108.260 no C116 . C115 . H1151 . 108.226 no C114 . C115 . H1152 . 108.327 no C116 . C115 . H1152 . 108.308 no H1151 . C115 . H1152 . 109.497 no C115 . C116 . H1161 . 109.497 no C115 . C116 . H1162 . 109.508 no H1161 . C116 . H1162 . 109.486 no C115 . C116 . H1163 . 109.443 no H1161 . C116 . H1163 . 109.462 no H1162 . C116 . H1163 . 109.431 no C32 . C117 . C118 . 112.5(14) yes C32 . C117 . H1171 . 108.708 no C118 . C117 . H1171 . 108.711 no C32 . C117 . H1172 . 108.708 no C118 . C117 . H1172 . 108.709 no H1171 . C117 . H1172 . 109.470 no C117 . C118 . C119 . 111.6(14) yes C117 . C118 . H1181 . 108.934 no C119 . C118 . H1181 . 108.936 no C117 . C118 . H1182 . 108.935 no C119 . C118 . H1182 . 108.941 no H1181 . C118 . H1182 . 109.462 no C118 . C119 . C120 . 112.2(15) yes C118 . C119 . H1191 . 108.790 no C120 . C119 . H1191 . 108.819 no C118 . C119 . H1192 . 108.782 no C120 . C119 . H1192 . 108.757 no H1191 . C119 . H1192 . 109.470 no C119 . C120 . C121 . 111.1(17) yes C119 . C120 . H1201 . 109.019 no C121 . C120 . H1201 . 108.972 no C119 . C120 . H1202 . 109.104 no C121 . C120 . H1202 . 109.130 no H1201 . C120 . H1202 . 109.473 no C120 . C121 . C122 . 110.4(18) yes C120 . C121 . H1211 . 109.323 no C122 . C121 . H1211 . 109.313 no C120 . C121 . H1212 . 109.152 no C122 . C121 . H1212 . 109.153 no H1211 . C121 . H1212 . 109.455 no C121 . C122 . H1221 . 109.467 no C121 . C122 . H1222 . 109.393 no H1221 . C122 . H1222 . 109.434 no C121 . C122 . H1223 . 109.534 no H1221 . C122 . H1223 . 109.518 no H1222 . C122 . H1223 . 109.481 no C38 . C123 . C124 . 110.1(14) yes C38 . C123 . H1231 . 109.311 no C124 . C123 . H1231 . 109.307 no C38 . C123 . H1232 . 109.309 no C124 . C123 . H1232 . 109.311 no H1231 . C123 . H1232 . 109.467 no C123 . C124 . C125 . 113.9(15) yes C123 . C124 . H1241 . 108.359 no C125 . C124 . H1241 . 108.369 no C123 . C124 . H1242 . 108.353 no C125 . C124 . H1242 . 108.344 no H1241 . C124 . H1242 . 109.466 no C124 . C125 . C126 . 109.9(16) yes C124 . C125 . H1251 . 109.345 no C126 . C125 . H1251 . 109.354 no C124 . C125 . H1252 . 109.378 no C126 . C125 . H1252 . 109.372 no H1251 . C125 . H1252 . 109.466 no C125 . C126 . C127 . 112.8(18) yes C125 . C126 . H1261 . 108.625 no C127 . C126 . H1261 . 108.627 no C125 . C126 . H1262 . 108.629 no C127 . C126 . H1262 . 108.639 no H1261 . C126 . H1262 . 109.455 no C126 . C127 . C128 . 109.9(18) yes C126 . C127 . H1271 . 109.352 no C128 . C127 . H1271 . 109.368 no C126 . C127 . H1272 . 109.339 no C128 . C127 . H1272 . 109.360 no H1271 . C127 . H1272 . 109.470 no C127 . C128 . H1281 . 109.457 no C127 . C128 . H1282 . 109.463 no H1281 . C128 . H1282 . 109.485 no C127 . C128 . H1283 . 109.465 no H1281 . C128 . H1283 . 109.476 no H1282 . C128 . H1283 . 109.482 no