#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/40/2104065.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2104065 loop_ _publ_author_name 'van Mechelen, Jan B.' 'Peschar, Rene' 'Schenk, Henk' _publ_section_title ; Structures of mono-unsaturated triacylglycerols. III. The \b-2 polymorphs of trans-mono-unsaturated triacylglycerols and related fully saturated triacylglycerols ; _journal_coeditor_code DR5018 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 240 _journal_page_last 248 _journal_volume 64 _journal_year 2008 _chemical_formula_moiety 'C43 H82 O6' _chemical_formula_structural 'C43 H82 O6' _chemical_formula_sum 'C43 H82 O6' _chemical_formula_weight 695.12 _chemical_melting_point 342 _chemical_name_common '\b-2 LMM' _chemical_name_systematic 1-lauroyl-2,3-dimeristoylglycerol _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_method 'from EXP file using GSAS2CIF' _cell_angle_alpha 90.791(3) _cell_angle_beta 95.527(2) _cell_angle_gamma 97.1768(12) _cell_formula_units_Z 2 _cell_length_a 5.44421(6) _cell_length_b 11.4534(2) _cell_length_c 36.6924(10) _cell_measurement_temperature 316 _cell_volume 2258.69(8) _computing_structure_refinement GSAS _diffrn_ambient_temperature 316 _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 1.25007 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _exptl_crystal_colour white _exptl_crystal_density_diffrn 1.02 _exptl_crystal_description powder _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.58 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 429 _refine_ls_number_restraints 429 _refine_ls_shift/su_max 1.12 _refine_ls_shift/su_mean 0.03 _reflns_number_total 764 _[local]_cod_data_source_file dr5018.cif _[local]_cod_data_source_block LMM-B2-1_3R-CH1731-2 _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (260 times). '_geom_angle_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (252 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_geom_bond_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (260 times). '_geom_angle_publ_flag' value 'N' changed to 'n' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (252 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 2258.70(8) _cod_database_code 2104065 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z -1 -x,-y,-z loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy O O1a 0.4872(2) 0.6195(3) 0.42095(4) 0.025 Uiso 1.0 C C1a 0.38262(16) 0.5862(3) 0.38750(3) 0.025 Uiso 1.0 C C2a 0.5772(2) 0.57086(16) 0.36213(3) 0.025 Uiso 1.0 O O2a 0.1643(3) 0.5807(7) 0.37806(6) 0.025 Uiso 1.0 C C3a 0.4554(2) 0.53289(15) 0.32403(3) 0.025 Uiso 1.0 C C4a 0.6535(2) 0.53339(14) 0.29747(3) 0.025 Uiso 1.0 C C5a 0.5384(2) 0.48274(15) 0.26028(3) 0.025 Uiso 1.0 C C6a 0.7416(2) 0.47372(15) 0.23504(3) 0.025 Uiso 1.0 C C7a 0.6274(2) 0.43024(15) 0.19706(3) 0.025 Uiso 1.0 C C8a 0.8307(2) 0.42672(15) 0.17153(3) 0.025 Uiso 1.0 C C9a 0.7176(2) 0.38233(15) 0.13356(3) 0.025 Uiso 1.0 C C10a 0.9210(2) 0.37991(15) 0.10796(3) 0.025 Uiso 1.0 C C11a 0.8081(2) 0.33500(15) 0.07002(3) 0.025 Uiso 1.0 C C12a 1.0099(2) 0.33755(15) 0.04403(4) 0.025 Uiso 1.0 C C1 0.3278(2) 0.60676(13) 0.45084(3) 0.025 Uiso 1.0 C C2 0.4601(2) 0.66833(11) 0.48491(3) 0.025 Uiso 1.0 O O1b 0.3024(2) 0.6532(3) 0.51494(4) 0.025 Uiso 1.0 C C1b 0.40718(17) 0.6859(3) 0.54840(3) 0.025 Uiso 1.0 C C2b 0.2142(2) 0.68304(14) 0.57505(3) 0.025 Uiso 1.0 O O2b 0.6273(2) 0.7012(9) 0.55689(6) 0.025 Uiso 1.0 C C3b 0.3207(2) 0.75125(13) 0.61011(3) 0.025 Uiso 1.0 C C4b 0.1336(2) 0.73579(13) 0.63847(3) 0.025 Uiso 1.0 C C5b 0.2354(2) 0.80532(13) 0.67348(3) 0.025 Uiso 1.0 C C6b 0.0471(2) 0.78827(13) 0.70166(3) 0.025 Uiso 1.0 C C7b 0.1484(2) 0.85632(13) 0.73693(3) 0.025 Uiso 1.0 C C8b -0.0410(2) 0.83953(13) 0.76494(3) 0.025 Uiso 1.0 C C9b 0.0583(2) 0.90955(13) 0.79995(3) 0.025 Uiso 1.0 C C10b -0.1283(2) 0.89121(13) 0.82833(3) 0.025 Uiso 1.0 C C11b -0.0306(2) 0.96384(12) 0.86293(3) 0.025 Uiso 1.0 C C12b -0.2037(2) 0.93709(12) 0.89272(3) 0.025 Uiso 1.0 C C13b -0.1063(2) 1.01101(13) 0.92708(3) 0.025 Uiso 1.0 C C14b -0.2792(3) 0.98466(15) 0.95690(4) 0.025 Uiso 1.0 C C3 0.5179(3) 0.79763(10) 0.47859(4) 0.025 Uiso 1.0 O O1c 0.3219(4) 0.83737(10) 0.45352(5) 0.025 Uiso 1.0 C C1c 0.3328(3) 0.95274(9) 0.44860(4) 0.025 Uiso 1.0 C C2c 0.1176(2) 0.98081(10) 0.42293(4) 0.025 Uiso 1.0 O O2c 0.4976(5) 1.02448(16) 0.46193(9) 0.025 Uiso 1.0 C C3c 0.0651(3) 0.89046(11) 0.39152(3) 0.025 Uiso 1.0 C C4c 0.2038(3) 0.93368(11) 0.35923(3) 0.025 Uiso 1.0 C C5c 0.1390(2) 0.84627(11) 0.32715(3) 0.025 Uiso 1.0 C C6c 0.2859(3) 0.88610(11) 0.29539(3) 0.025 Uiso 1.0 C C7c 0.2311(3) 0.79495(11) 0.26423(3) 0.025 Uiso 1.0 C C8c 0.3724(3) 0.83590(11) 0.23203(3) 0.025 Uiso 1.0 C C9c 0.3164(3) 0.74491(11) 0.20082(3) 0.025 Uiso 1.0 C C10c 0.4566(3) 0.78616(11) 0.16850(3) 0.025 Uiso 1.0 C C11c 0.4012(3) 0.69518(11) 0.13721(3) 0.025 Uiso 1.0 C C12c 0.5403(3) 0.73722(11) 0.10483(3) 0.025 Uiso 1.0 C C13c 0.4767(2) 0.64903(12) 0.07289(3) 0.025 Uiso 1.0 C C14c 0.6402(3) 0.68320(14) 0.04239(4) 0.025 Uiso 1.0 H H121a 1.0847(5) 0.4208(3) 0.04110(10) 0.05 Uiso 1.0 H H122a 1.1418(5) 0.2904(3) 0.05423(10) 0.05 Uiso 1.0 H H123a 0.9358(5) 0.3032(3) 0.01963(9) 0.05 Uiso 1.0 H H111a 0.6815(5) 0.3862(3) 0.06050(9) 0.05 Uiso 1.0 H H112a 0.7258(5) 0.2524(3) 0.07162(9) 0.05 Uiso 1.0 H H101a 1.0421(5) 0.3267(3) 0.11790(9) 0.05 Uiso 1.0 H H102a 1.0095(5) 0.4612(3) 0.10618(9) 0.05 Uiso 1.0 H H91a 0.5969(5) 0.4358(3) 0.12367(9) 0.05 Uiso 1.0 H H92a 0.6285(5) 0.3011(3) 0.13524(9) 0.05 Uiso 1.0 H H81a 0.9503(5) 0.3728(3) 0.18151(9) 0.05 Uiso 1.0 H H82a 0.9212(5) 0.5077(3) 0.16982(9) 0.05 Uiso 1.0 H H71a 0.5086(5) 0.4847(3) 0.18722(9) 0.05 Uiso 1.0 H H72a 0.5362(5) 0.3494(3) 0.19867(9) 0.05 Uiso 1.0 H H61a 0.8546(5) 0.4173(3) 0.24531(9) 0.05 Uiso 1.0 H H62a 0.8394(5) 0.5530(3) 0.23325(9) 0.05 Uiso 1.0 H H51a 0.4194(5) 0.5354(3) 0.24929(9) 0.05 Uiso 1.0 H H52a 0.4474(5) 0.4027(3) 0.26336(9) 0.05 Uiso 1.0 H H41a 0.7836(5) 0.4848(3) 0.30739(9) 0.05 Uiso 1.0 H H42a 0.7319(5) 0.6161(3) 0.29463(9) 0.05 Uiso 1.0 H H31a 0.3642(5) 0.4517(3) 0.32482(9) 0.05 Uiso 1.0 H H32a 0.3356(5) 0.5887(3) 0.31562(9) 0.05 Uiso 1.0 H H21a 0.6868(5) 0.6472(3) 0.36068(9) 0.05 Uiso 1.0 H H22a 0.6798(5) 0.5095(3) 0.37181(9) 0.05 Uiso 1.0 H H11 0.1717(5) 0.6421(3) 0.44377(9) 0.05 Uiso 1.0 H H12 0.2850(5) 0.5213(3) 0.45566(9) 0.05 Uiso 1.0 H H141b -0.4517(5) 0.9979(3) 0.94750(9) 0.05 Uiso 1.0 H H142b -0.2787(5) 0.9009(3) 0.96419(10) 0.05 Uiso 1.0 H H143b -0.2206(6) 1.0379(3) 0.97866(9) 0.05 Uiso 1.0 H H131b -0.0965(5) 1.0964(3) 0.92125(9) 0.05 Uiso 1.0 H H132b 0.0634(5) 0.9921(3) 0.93595(9) 0.05 Uiso 1.0 H H121b -0.2130(5) 0.8517(3) 0.89856(9) 0.05 Uiso 1.0 H H122b -0.3735(5) 0.9559(3) 0.88389(9) 0.05 Uiso 1.0 H H111b -0.0199(5) 1.0494(3) 0.85733(9) 0.05 Uiso 1.0 H H112b 0.1388(5) 0.9443(3) 0.87170(9) 0.05 Uiso 1.0 H H101b -0.2900(5) 0.9164(3) 0.81814(9) 0.05 Uiso 1.0 H H102b -0.1548(5) 0.8060(3) 0.83438(9) 0.05 Uiso 1.0 H H91b 0.0876(5) 0.9951(3) 0.79438(9) 0.05 Uiso 1.0 H H92b 0.2187(5) 0.8828(3) 0.80993(9) 0.05 Uiso 1.0 H H81b -0.0735(5) 0.7542(3) 0.77057(9) 0.05 Uiso 1.0 H H82b -0.1997(5) 0.8675(3) 0.75467(9) 0.05 Uiso 1.0 H H71b 0.1834(5) 0.9419(3) 0.73167(9) 0.05 Uiso 1.0 H H72b 0.3059(5) 0.8269(3) 0.74700(9) 0.05 Uiso 1.0 H H61b 0.0129(5) 0.7027(3) 0.70692(9) 0.05 Uiso 1.0 H H62b -0.1109(5) 0.8174(3) 0.69168(9) 0.05 Uiso 1.0 H H51b 0.2681(5) 0.8908(3) 0.66795(9) 0.05 Uiso 1.0 H H52b 0.3942(5) 0.7770(3) 0.68353(9) 0.05 Uiso 1.0 H H41b -0.0246(5) 0.7646(3) 0.62840(9) 0.05 Uiso 1.0 H H42b 0.0993(5) 0.6505(3) 0.64409(9) 0.05 Uiso 1.0 H H31b 0.3572(5) 0.8367(3) 0.60473(9) 0.05 Uiso 1.0 H H32b 0.4779(5) 0.7210(3) 0.61992(9) 0.05 Uiso 1.0 H H21b 0.1590(5) 0.5995(3) 0.58097(9) 0.05 Uiso 1.0 H H22b 0.0682(5) 0.7193(3) 0.56375(9) 0.05 Uiso 1.0 H H21 0.6184(5) 0.6344(3) 0.49169(9) 0.05 Uiso 1.0 H H141c 0.6198(5) 0.7653(3) 0.03482(10) 0.05 Uiso 1.0 H H142c 0.8182(5) 0.6791(3) 0.05134(9) 0.05 Uiso 1.0 H H143c 0.5903(6) 0.6277(3) 0.02091(9) 0.05 Uiso 1.0 H H131c 0.2979(4) 0.6483(3) 0.06337(9) 0.05 Uiso 1.0 H H132c 0.5049(5) 0.5688(3) 0.08142(9) 0.05 Uiso 1.0 H H121c 0.7233(4) 0.7456(3) 0.11223(9) 0.05 Uiso 1.0 H H122c 0.4916(5) 0.8152(3) 0.09712(9) 0.05 Uiso 1.0 H H111c 0.2183(4) 0.6834(3) 0.12953(9) 0.05 Uiso 1.0 H H112c 0.4553(5) 0.6189(3) 0.14563(9) 0.05 Uiso 1.0 H H101c 0.6392(4) 0.7974(3) 0.17630(9) 0.05 Uiso 1.0 H H102c 0.4038(5) 0.8626(3) 0.16002(9) 0.05 Uiso 1.0 H H91c 0.1337(4) 0.7338(3) 0.19307(9) 0.05 Uiso 1.0 H H92c 0.3691(5) 0.6685(3) 0.20932(9) 0.05 Uiso 1.0 H H81c 0.5549(4) 0.8467(3) 0.23990(9) 0.05 Uiso 1.0 H H82c 0.3206(5) 0.9125(3) 0.22351(9) 0.05 Uiso 1.0 H H71c 0.0487(4) 0.7838(3) 0.25633(9) 0.05 Uiso 1.0 H H72c 0.2835(5) 0.7186(3) 0.27282(9) 0.05 Uiso 1.0 H H61c 0.4676(4) 0.8958(3) 0.30375(9) 0.05 Uiso 1.0 H H62c 0.2375(5) 0.9631(3) 0.28662(9) 0.05 Uiso 1.0 H H51c -0.0429(4) 0.8410(3) 0.31912(9) 0.05 Uiso 1.0 H H52c 0.1801(5) 0.7671(3) 0.33494(9) 0.05 Uiso 1.0 H H41c 0.3869(4) 0.9418(3) 0.36653(9) 0.05 Uiso 1.0 H H42c 0.1551(5) 1.0119(3) 0.35179(9) 0.05 Uiso 1.0 H H31c 0.1208(5) 0.8144(3) 0.39983(9) 0.05 Uiso 1.0 H H32c -0.1176(4) 0.8779(3) 0.38377(9) 0.05 Uiso 1.0 H H21c -0.0332(7) 0.9796(3) 0.43654(9) 0.05 Uiso 1.0 H H22c 0.1587(5) 1.0609(3) 0.41291(9) 0.05 Uiso 1.0 H H31 0.6803(6) 0.8128(3) 0.46777(10) 0.05 Uiso 1.0 H H32 0.5300(7) 0.8420(3) 0.50249(8) 0.05 Uiso 1.0 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O 0.000 0.000 International_Tables_Vol_C C 0.000 0.000 International_Tables_Vol_C H 0.000 0.000 International_Tables_Vol_C 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_3 _geom_angle _geom_angle_publ_flag C1a O1a C1 1_555 1_555 117.14(9) n O1a C1a C2a 1_555 1_555 110.84(8) n O1a C1a O2a 1_555 1_555 124.38(14) n C2a C1a O2a 1_555 1_555 124.38(11) n C1a C2a C3a 1_555 1_555 110.33(8) n C1a C2a H21a 1_555 1_555 109.3(2) n C1a C2a H22a 1_555 1_555 109.28(19) n C3a C2a H21a 1_555 1_555 109.3(2) n C3a C2a H22a 1_555 1_555 109.3(2) n H21a C2a H22a 1_555 1_555 109.3(2) n C2a C3a C4a 1_555 1_555 109.73(8) n C2a C3a H31a 1_555 1_555 109.4(2) n C2a C3a H32a 1_555 1_555 109.4(2) n C4a C3a H31a 1_555 1_555 109.42(18) n C4a C3a H32a 1_555 1_555 109.40(18) n H31a C3a H32a 1_555 1_555 109.4(2) n C3a C4a C5a 1_555 1_555 110.35(8) n C3a C4a H41a 1_555 1_555 109.27(18) n C3a C4a H42a 1_555 1_555 109.30(18) n C5a C4a H41a 1_555 1_555 109.3(2) n C5a C4a H42a 1_555 1_555 109.3(2) n H41a C4a H42a 1_555 1_555 109.3(2) n C4a C5a C6a 1_555 1_555 109.77(8) n C4a C5a H51a 1_555 1_555 109.4(2) n C4a C5a H52a 1_555 1_555 109.4(2) n C6a C5a H51a 1_555 1_555 109.39(18) n C6a C5a H52a 1_555 1_555 109.41(19) n H51a C5a H52a 1_555 1_555 109.4(2) n C5a C6a C7a 1_555 1_555 110.21(8) n C5a C6a H61a 1_555 1_555 109.30(18) n C5a C6a H62a 1_555 1_555 109.33(19) n C7a C6a H61a 1_555 1_555 109.3(2) n C7a C6a H62a 1_555 1_555 109.3(2) n H61a C6a H62a 1_555 1_555 109.4(2) n C6a C7a C8a 1_555 1_555 109.91(8) n C6a C7a H71a 1_555 1_555 109.4(2) n C6a C7a H72a 1_555 1_555 109.4(2) n C8a C7a H71a 1_555 1_555 109.37(18) n C8a C7a H72a 1_555 1_555 109.38(18) n H71a C7a H72a 1_555 1_555 109.4(2) n C7a C8a C9a 1_555 1_555 110.12(8) n C7a C8a H81a 1_555 1_555 109.30(18) n C7a C8a H82a 1_555 1_555 109.34(18) n C9a C8a H81a 1_555 1_555 109.3(2) n C9a C8a H82a 1_555 1_555 109.4(2) n H81a C8a H82a 1_555 1_555 109.4(2) n C8a C9a C10a 1_555 1_555 110.06(8) n C8a C9a H91a 1_555 1_555 109.3(2) n C8a C9a H92a 1_555 1_555 109.4(2) n C10a C9a H91a 1_555 1_555 109.33(18) n C10a C9a H92a 1_555 1_555 109.37(18) n H91a C9a H92a 1_555 1_555 109.4(2) n C9a C10a C11a 1_555 1_555 110.08(8) n C9a C10a H101a 1_555 1_555 109.33(18) n C9a C10a H102a 1_555 1_555 109.37(18) n C11a C10a H101a 1_555 1_555 109.3(2) n C11a C10a H102a 1_555 1_555 109.3(2) n H101a C10a H102a 1_555 1_555 109.4(2) n C10a C11a C12a 1_555 1_555 110.07(9) n C10a C11a H111a 1_555 1_555 109.4(2) n C10a C11a H112a 1_555 1_555 109.4(2) n C12a C11a H111a 1_555 1_555 109.32(18) n C12a C11a H112a 1_555 1_555 109.34(19) n H111a C11a H112a 1_555 1_555 109.4(2) n C11a C12a H121a 1_555 1_555 109.5(2) n C11a C12a H122a 1_555 1_555 109.5(2) n C11a C12a H123a 1_555 1_555 109.48(18) n H121a C12a H122a 1_555 1_555 109.5(2) n H121a C12a H123a 1_555 1_555 109.4(3) n H122a C12a H123a 1_555 1_555 109.4(3) n O1a C1 C2 1_555 1_555 110.10(9) n O1a C1 H11 1_555 1_555 109.36(19) n O1a C1 H12 1_555 1_555 109.35(19) n C2 C1 H11 1_555 1_555 109.3(2) n C2 C1 H12 1_555 1_555 109.3(2) n H11 C1 H12 1_555 1_555 109.4(2) n C1 C2 O1b 1_555 1_555 109.94(9) n C1 C2 C3 1_555 1_555 110.11(9) n C1 C2 H21 1_555 1_555 109.45(19) n O1b C2 C3 1_555 1_555 108.43(15) n O1b C2 H21 1_555 1_555 109.5(2) n C3 C2 H21 1_555 1_555 109.45(18) n C2 O1b C1b 1_555 1_555 117.20(10) n O1b C1b C2b 1_555 1_555 110.71(8) n O1b C1b O2b 1_555 1_555 124.33(14) n C2b C1b O2b 1_555 1_555 124.37(11) n C1b C2b C3b 1_555 1_555 110.36(9) n C1b C2b H21b 1_555 1_555 109.3(2) n C1b C2b H22b 1_555 1_555 109.27(19) n C3b C2b H21b 1_555 1_555 109.3(2) n C3b C2b H22b 1_555 1_555 109.3(2) n H21b C2b H22b 1_555 1_555 109.3(2) n C2b C3b C4b 1_555 1_555 109.73(8) n C2b C3b H31b 1_555 1_555 109.4(2) n C2b C3b H32b 1_555 1_555 109.4(2) n C4b C3b H31b 1_555 1_555 109.42(18) n C4b C3b H32b 1_555 1_555 109.42(19) n H31b C3b H32b 1_555 1_555 109.4(2) n C3b C4b C5b 1_555 1_555 110.38(8) n C3b C4b H41b 1_555 1_555 109.26(19) n C3b C4b H42b 1_555 1_555 109.31(18) n C5b C4b H41b 1_555 1_555 109.3(2) n C5b C4b H42b 1_555 1_555 109.3(2) n H41b C4b H42b 1_555 1_555 109.3(2) n C4b C5b C6b 1_555 1_555 109.77(8) n C4b C5b H51b 1_555 1_555 109.4(2) n C4b C5b H52b 1_555 1_555 109.4(2) n C6b C5b H51b 1_555 1_555 109.41(18) n C6b C5b H52b 1_555 1_555 109.41(19) n H51b C5b H52b 1_555 1_555 109.4(2) n C5b C6b C7b 1_555 1_555 110.18(8) n C5b C6b H61b 1_555 1_555 109.34(18) n C5b C6b H62b 1_555 1_555 109.32(18) n C7b C6b H61b 1_555 1_555 109.3(2) n C7b C6b H62b 1_555 1_555 109.3(2) n H61b C6b H62b 1_555 1_555 109.4(2) n C6b C7b C8b 1_555 1_555 109.99(8) n C6b C7b H71b 1_555 1_555 109.4(2) n C6b C7b H72b 1_555 1_555 109.4(2) n C8b C7b H71b 1_555 1_555 109.36(18) n C8b C7b H72b 1_555 1_555 109.37(19) n H71b C7b H72b 1_555 1_555 109.4(2) n C7b C8b C9b 1_555 1_555 109.97(8) n C7b C8b H81b 1_555 1_555 109.38(18) n C7b C8b H82b 1_555 1_555 109.35(18) n C9b C8b H81b 1_555 1_555 109.4(2) n C9b C8b H82b 1_555 1_555 109.4(2) n H81b C8b H82b 1_555 1_555 109.4(2) n C8b C9b C10b 1_555 1_555 110.20(8) n C8b C9b H91b 1_555 1_555 109.3(2) n C8b C9b H92b 1_555 1_555 109.3(2) n C10b C9b H91b 1_555 1_555 109.30(18) n C10b C9b H92b 1_555 1_555 109.34(19) n H91b C9b H92b 1_555 1_555 109.4(2) n C9b C10b C11b 1_555 1_555 109.89(8) n C9b C10b H101b 1_555 1_555 109.35(19) n C9b C10b H102b 1_555 1_555 109.41(18) n C11b C10b H101b 1_555 1_555 109.4(2) n C11b C10b H102b 1_555 1_555 109.4(2) n H101b C10b H102b 1_555 1_555 109.4(2) n C10b C11b C12b 1_555 1_555 110.26(8) n C10b C11b H111b 1_555 1_555 109.3(2) n C10b C11b H112b 1_555 1_555 109.3(2) n C12b C11b H111b 1_555 1_555 109.29(18) n C12b C11b H112b 1_555 1_555 109.31(19) n H111b C11b H112b 1_555 1_555 109.4(2) n C11b C12b C13b 1_555 1_555 109.96(8) n C11b C12b H121b 1_555 1_555 109.38(18) n C11b C12b H122b 1_555 1_555 109.37(19) n C13b C12b H121b 1_555 1_555 109.4(2) n C13b C12b H122b 1_555 1_555 109.4(2) n H121b C12b H122b 1_555 1_555 109.4(2) n C12b C13b C14b 1_555 1_555 110.09(9) n C12b C13b H131b 1_555 1_555 109.4(2) n C12b C13b H132b 1_555 1_555 109.4(2) n C14b C13b H131b 1_555 1_555 109.35(18) n C14b C13b H132b 1_555 1_555 109.29(19) n H131b C13b H132b 1_555 1_555 109.3(2) n C13b C14b H141b 1_555 1_555 109.5(2) n C13b C14b H142b 1_555 1_555 109.47(19) n C13b C14b H143b 1_555 1_555 109.44(18) n H141b C14b H142b 1_555 1_555 109.5(2) n H141b C14b H143b 1_555 1_555 109.5(3) n H142b C14b H143b 1_555 1_555 109.4(3) n C2 C3 O1c 1_555 1_555 110.13(9) n C2 C3 H31 1_555 1_555 109.34(19) n C2 C3 H32 1_555 1_555 109.31(19) n O1c C3 H31 1_555 1_555 109.4(2) n O1c C3 H32 1_555 1_555 109.4(2) n H31 C3 H32 1_555 1_555 109.3(3) n C3 O1c C1c 1_555 1_555 116.95(12) n O1c C1c C2c 1_555 1_555 111.11(10) n O1c C1c O2c 1_555 1_555 124.41(14) n C2c C1c O2c 1_555 1_555 124.43(11) n C1c C2c C3c 1_555 1_555 110.09(9) n C1c C2c H21c 1_555 1_555 109.4(2) n C1c C2c H22c 1_555 1_555 109.34(19) n C3c C2c H21c 1_555 1_555 109.4(2) n C3c C2c H22c 1_555 1_555 109.34(19) n H21c C2c H22c 1_555 1_555 109.4(2) n C2c C3c C4c 1_555 1_555 110.10(9) n C2c C3c H31c 1_555 1_555 109.4(2) n C2c C3c H32c 1_555 1_555 109.31(19) n C4c C3c H31c 1_555 1_555 109.36(18) n C4c C3c H32c 1_555 1_555 109.33(19) n H31c C3c H32c 1_555 1_555 109.4(2) n C3c C4c C5c 1_555 1_555 109.87(8) n C3c C4c H41c 1_555 1_555 109.41(19) n C3c C4c H42c 1_555 1_555 109.40(18) n C5c C4c H41c 1_555 1_555 109.4(2) n C5c C4c H42c 1_555 1_555 109.4(2) n H41c C4c H42c 1_555 1_555 109.4(2) n C4c C5c C6c 1_555 1_555 110.14(8) n C4c C5c H51c 1_555 1_555 109.32(19) n C4c C5c H52c 1_555 1_555 109.4(2) n C6c C5c H51c 1_555 1_555 109.28(19) n C6c C5c H52c 1_555 1_555 109.34(18) n H51c C5c H52c 1_555 1_555 109.4(2) n C5c C6c C7c 1_555 1_555 109.85(8) n C5c C6c H61c 1_555 1_555 109.39(19) n C5c C6c H62c 1_555 1_555 109.40(17) n C7c C6c H61c 1_555 1_555 109.40(19) n C7c C6c H62c 1_555 1_555 109.4(2) n H61c C6c H62c 1_555 1_555 109.4(2) n C6c C7c C8c 1_555 1_555 110.04(8) n C6c C7c H71c 1_555 1_555 109.34(19) n C6c C7c H72c 1_555 1_555 109.4(2) n C8c C7c H71c 1_555 1_555 109.34(19) n C8c C7c H72c 1_555 1_555 109.36(18) n H71c C7c H72c 1_555 1_555 109.4(2) n C7c C8c C9c 1_555 1_555 109.96(8) n C7c C8c H81c 1_555 1_555 109.34(19) n C7c C8c H82c 1_555 1_555 109.37(17) n C9c C8c H81c 1_555 1_555 109.38(19) n C9c C8c H82c 1_555 1_555 109.4(2) n H81c C8c H82c 1_555 1_555 109.4(2) n C8c C9c C10c 1_555 1_555 109.98(8) n C8c C9c H91c 1_555 1_555 109.34(19) n C8c C9c H92c 1_555 1_555 109.3(2) n C10c C9c H91c 1_555 1_555 109.38(19) n C10c C9c H92c 1_555 1_555 109.38(18) n H91c C9c H92c 1_555 1_555 109.4(2) n C9c C10c C11c 1_555 1_555 110.12(8) n C9c C10c H101c 1_555 1_555 109.30(19) n C9c C10c H102c 1_555 1_555 109.34(17) n C11c C10c H101c 1_555 1_555 109.33(19) n C11c C10c H102c 1_555 1_555 109.4(2) n H101c C10c H102c 1_555 1_555 109.4(2) n C10c C11c C12c 1_555 1_555 109.96(8) n C10c C11c H111c 1_555 1_555 109.38(19) n C10c C11c H112c 1_555 1_555 109.4(2) n C12c C11c H111c 1_555 1_555 109.37(19) n C12c C11c H112c 1_555 1_555 109.38(18) n H111c C11c H112c 1_555 1_555 109.4(2) n C11c C12c C13c 1_555 1_555 110.15(8) n C11c C12c H121c 1_555 1_555 109.33(19) n C11c C12c H122c 1_555 1_555 109.33(18) n C13c C12c H121c 1_555 1_555 109.3(2) n C13c C12c H122c 1_555 1_555 109.3(2) n H121c C12c H122c 1_555 1_555 109.4(2) n C12c C13c C14c 1_555 1_555 109.99(9) n C12c C13c H131c 1_555 1_555 109.4(2) n C12c C13c H132c 1_555 1_555 109.4(2) n C14c C13c H131c 1_555 1_555 109.32(19) n C14c C13c H132c 1_555 1_555 109.38(18) n H131c C13c H132c 1_555 1_555 109.4(2) n C13c C14c H141c 1_555 1_555 109.50(19) n C13c C14c H142c 1_555 1_555 109.5(2) n C13c C14c H143c 1_555 1_555 109.48(19) n H141c C14c H142c 1_555 1_555 109.5(2) n H141c C14c H143c 1_555 1_555 109.5(3) n H142c C14c H143c 1_555 1_555 109.4(3) n loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1a C1a 1_555 1.3321(15) n O1a C1 1_555 1.4602(15) n C1a O1a 1_555 1.3321(15) n C1a C2a 1_555 1.5002(14) n C1a O2a 1_555 1.1994(15) n C2a C1a 1_555 1.5002(14) n C2a C3a 1_555 1.5218(14) n C2a H21a 1_555 1.000(3) n C2a H22a 1_555 1.000(3) n O2a C1a 1_555 1.1994(15) n C3a C2a 1_555 1.5218(14) n C3a C4a 1_555 1.5211(14) n C3a H31a 1_555 1.000(3) n C3a H32a 1_555 1.000(3) n C4a C3a 1_555 1.5211(14) n C4a C5a 1_555 1.5212(14) n C4a H41a 1_555 1.000(3) n C4a H42a 1_555 1.000(3) n C5a C4a 1_555 1.5212(14) n C5a C6a 1_555 1.5215(14) n C5a H51a 1_555 1.000(3) n C5a H52a 1_555 1.000(3) n C6a C5a 1_555 1.5215(14) n C6a C7a 1_555 1.5209(14) n C6a H61a 1_555 1.000(3) n C6a H62a 1_555 1.000(3) n C7a C6a 1_555 1.5209(14) n C7a C8a 1_555 1.5216(14) n C7a H71a 1_555 1.000(3) n C7a H72a 1_555 1.000(3) n C8a C7a 1_555 1.5216(14) n C8a C9a 1_555 1.5219(14) n C8a H81a 1_555 1.000(3) n C8a H82a 1_555 1.000(3) n C9a C8a 1_555 1.5219(14) n C9a C10a 1_555 1.5221(14) n C9a H91a 1_555 1.000(3) n C9a H92a 1_555 1.000(3) n C10a C9a 1_555 1.5221(14) n C10a C11a 1_555 1.5219(14) n C10a H101a 1_555 1.000(3) n C10a H102a 1_555 1.000(3) n C11a C10a 1_555 1.5219(14) n C11a C12a 1_555 1.5209(15) n C11a H111a 1_555 1.000(3) n C11a H112a 1_555 1.000(3) n C12a C11a 1_555 1.5209(15) n C12a H121a 1_555 1.000(3) n C12a H122a 1_555 0.999(3) n C12a H123a 1_555 1.000(3) n C1 O1a 1_555 1.4602(15) n C1 C2 1_555 1.5015(14) n C1 H11 1_555 1.000(3) n C1 H12 1_555 1.000(3) n C2 C1 1_555 1.5015(14) n C2 O1b 1_555 1.4599(15) n C2 C3 1_555 1.5011(14) n C2 H21 1_555 1.000(3) n O1b C2 1_555 1.4599(15) n O1b C1b 1_555 1.3310(14) n C1b O1b 1_555 1.3310(14) n C1b C2b 1_555 1.5005(13) n C1b O2b 1_555 1.199(2) n C2b C1b 1_555 1.5005(13) n C2b C3b 1_555 1.5223(14) n C2b H21b 1_555 1.000(3) n C2b H22b 1_555 1.000(3) n O2b C1b 1_555 1.199(2) n C3b C2b 1_555 1.5223(14) n C3b C4b 1_555 1.5217(14) n C3b H31b 1_555 1.000(3) n C3b H32b 1_555 1.000(3) n C4b C3b 1_555 1.5217(14) n C4b C5b 1_555 1.5219(14) n C4b H41b 1_555 1.000(3) n C4b H42b 1_555 1.000(3) n C5b C4b 1_555 1.5219(14) n C5b C6b 1_555 1.5224(14) n C5b H51b 1_555 1.000(3) n C5b H52b 1_555 1.000(3) n C6b C5b 1_555 1.5224(14) n C6b C7b 1_555 1.5210(14) n C6b H61b 1_555 1.000(3) n C6b H62b 1_555 1.000(3) n C7b C6b 1_555 1.5210(14) n C7b C8b 1_555 1.5223(14) n C7b H71b 1_555 1.000(3) n C7b H72b 1_555 1.000(3) n C8b C7b 1_555 1.5223(14) n C8b C9b 1_555 1.5215(14) n C8b H81b 1_555 1.000(3) n C8b H82b 1_555 1.000(3) n C9b C8b 1_555 1.5215(14) n C9b C10b 1_555 1.5221(14) n C9b H91b 1_555 1.000(3) n C9b H92b 1_555 1.000(3) n C10b C9b 1_555 1.5221(14) n C10b C11b 1_555 1.5222(14) n C10b H101b 1_555 1.000(3) n C10b H102b 1_555 1.000(3) n C11b C10b 1_555 1.5222(14) n C11b C12b 1_555 1.5211(14) n C11b H111b 1_555 1.000(3) n C11b H112b 1_555 1.000(3) n C12b C11b 1_555 1.5211(14) n C12b C13b 1_555 1.5221(14) n C12b H121b 1_555 1.000(3) n C12b H122b 1_555 1.000(3) n C13b C12b 1_555 1.5221(14) n C13b C14b 1_555 1.5200(16) n C13b H131b 1_555 1.000(3) n C13b H132b 1_555 1.000(3) n C14b C13b 1_555 1.5200(16) n C14b H141b 1_555 0.999(3) n C14b H142b 1_555 1.000(3) n C14b H143b 1_555 1.000(3) n C3 C2 1_555 1.5011(14) n C3 O1c 1_555 1.4616(18) n C3 H31 1_555 1.000(3) n C3 H32 1_555 1.000(3) n O1c C3 1_555 1.4616(18) n O1c C1c 1_555 1.3309(14) n C1c O1c 1_555 1.3309(14) n C1c C2c 1_555 1.5008(15) n C1c O2c 1_555 1.1998(19) n C2c C1c 1_555 1.5008(15) n C2c C3c 1_555 1.5201(14) n C2c H21c 1_555 1.000(3) n C2c H22c 1_555 1.000(3) n O2c C1c 1_555 1.1998(19) n C3c C2c 1_555 1.5201(14) n C3c C4c 1_555 1.5211(15) n C3c H31c 1_555 1.000(3) n C3c H32c 1_555 1.000(3) n C4c C3c 1_555 1.5211(15) n C4c C5c 1_555 1.5205(14) n C4c H41c 1_555 1.000(3) n C4c H42c 1_555 1.000(3) n C5c C4c 1_555 1.5205(14) n C5c C6c 1_555 1.5194(15) n C5c H51c 1_555 1.000(3) n C5c H52c 1_555 1.000(3) n C6c C5c 1_555 1.5194(15) n C6c C7c 1_555 1.5197(14) n C6c H61c 1_555 0.999(3) n C6c H62c 1_555 1.000(3) n C7c C6c 1_555 1.5197(14) n C7c C8c 1_555 1.5191(15) n C7c H71c 1_555 0.999(3) n C7c H72c 1_555 1.000(3) n C8c C7c 1_555 1.5191(15) n C8c C9c 1_555 1.5203(14) n C8c H81c 1_555 1.000(3) n C8c H82c 1_555 1.000(3) n C9c C8c 1_555 1.5203(14) n C9c C10c 1_555 1.5204(15) n C9c H91c 1_555 0.999(3) n C9c H92c 1_555 1.000(3) n C10c C9c 1_555 1.5204(15) n C10c C11c 1_555 1.5220(14) n C10c H101c 1_555 1.000(3) n C10c H102c 1_555 1.000(3) n C11c C10c 1_555 1.5220(14) n C11c C12c 1_555 1.5216(15) n C11c H111c 1_555 1.000(3) n C11c H112c 1_555 1.000(3) n C12c C11c 1_555 1.5216(15) n C12c C13c 1_555 1.5216(14) n C12c H121c 1_555 1.000(3) n C12c H122c 1_555 1.000(3) n C13c C12c 1_555 1.5216(14) n C13c C14c 1_555 1.5216(16) n C13c H131c 1_555 1.001(3) n C13c H132c 1_555 1.000(3) n C14c C13c 1_555 1.5216(16) n C14c H141c 1_555 1.000(3) n C14c H142c 1_555 1.000(3) n C14c H143c 1_555 1.000(3) n H121a C12a 1_555 1.000(3) n H122a C12a 1_555 0.999(3) n H123a C12a 1_555 1.000(3) n H111a C11a 1_555 1.000(3) n H112a C11a 1_555 1.000(3) n H101a C10a 1_555 1.000(3) n H102a C10a 1_555 1.000(3) n H91a C9a 1_555 1.000(3) n H92a C9a 1_555 1.000(3) n H81a C8a 1_555 1.000(3) n H82a C8a 1_555 1.000(3) n H71a C7a 1_555 1.000(3) n H72a C7a 1_555 1.000(3) n H61a C6a 1_555 1.000(3) n H62a C6a 1_555 1.000(3) n H51a C5a 1_555 1.000(3) n H52a C5a 1_555 1.000(3) n H41a C4a 1_555 1.000(3) n H42a C4a 1_555 1.000(3) n H31a C3a 1_555 1.000(3) n H32a C3a 1_555 1.000(3) n H21a C2a 1_555 1.000(3) n H22a C2a 1_555 1.000(3) n H11 C1 1_555 1.000(3) n H12 C1 1_555 1.000(3) n H141b C14b 1_555 0.999(3) n H142b C14b 1_555 1.000(3) n H143b C14b 1_555 1.000(3) n H131b C13b 1_555 1.000(3) n H132b C13b 1_555 1.000(3) n H121b C12b 1_555 1.000(3) n H122b C12b 1_555 1.000(3) n H111b C11b 1_555 1.000(3) n H112b C11b 1_555 1.000(3) n H101b C10b 1_555 1.000(3) n H102b C10b 1_555 1.000(3) n H91b C9b 1_555 1.000(3) n H92b C9b 1_555 1.000(3) n H81b C8b 1_555 1.000(3) n H82b C8b 1_555 1.000(3) n H71b C7b 1_555 1.000(3) n H72b C7b 1_555 1.000(3) n H61b C6b 1_555 1.000(3) n H62b C6b 1_555 1.000(3) n H51b C5b 1_555 1.000(3) n H52b C5b 1_555 1.000(3) n H41b C4b 1_555 1.000(3) n H42b C4b 1_555 1.000(3) n H31b C3b 1_555 1.000(3) n H32b C3b 1_555 1.000(3) n H21b C2b 1_555 1.000(3) n H22b C2b 1_555 1.000(3) n H21 C2 1_555 1.000(3) n H141c C14c 1_555 1.000(3) n H142c C14c 1_555 1.000(3) n H143c C14c 1_555 1.000(3) n H131c C13c 1_555 1.001(3) n H132c C13c 1_555 1.000(3) n H121c C12c 1_555 1.000(3) n H122c C12c 1_555 1.000(3) n H111c C11c 1_555 1.000(3) n H112c C11c 1_555 1.000(3) n H101c C10c 1_555 1.000(3) n H102c C10c 1_555 1.000(3) n H91c C9c 1_555 0.999(3) n H92c C9c 1_555 1.000(3) n H81c C8c 1_555 1.000(3) n H82c C8c 1_555 1.000(3) n H71c C7c 1_555 0.999(3) n H72c C7c 1_555 1.000(3) n H61c C6c 1_555 0.999(3) n H62c C6c 1_555 1.000(3) n H51c C5c 1_555 1.000(3) n H52c C5c 1_555 1.000(3) n H41c C4c 1_555 1.000(3) n H42c C4c 1_555 1.000(3) n H31c C3c 1_555 1.000(3) n H32c C3c 1_555 1.000(3) n H21c C2c 1_555 1.000(3) n H22c C2c 1_555 1.000(3) n H31 C3 1_555 1.000(3) n H32 C3 1_555 1.000(3) n loop_ _refln_index_h _refln_index_k _refln_index_l 0 0 1 0 0 2 0 0 3 0 1 0 0 1 1 0 1 -1 0 1 -2 0 1 2 0 0 4 0 1 -3 0 1 3 0 1 -4 0 0 5 0 1 4 0 1 -5 0 0 6 0 1 5 0 2 0 0 2 -1 0 2 1 0 2 -2 0 2 2 0 1 -6 0 1 6 1 0 -1 1 0 0 1 0 -2 0 2 -3 0 0 7 1 -1 -1 1 0 1 1 -1 0 1 -1 -2 0 2 3 1 0 -3 1 -1 1 1 0 2 1 -1 -3 0 2 -4 1 0 -4 0 2 4 1 -1 2 1 0 3 0 1 -7 0 1 7 1 -1 -4 1 1 -1 0 0 8 1 1 -2 1 0 -5 1 1 0 0 2 -5 1 -1 3 0 2 5 1 1 -3 1 1 1 1 0 4 1 -1 -5 1 1 2 1 1 -4 1 -2 -2 1 -2 -1 1 -2 0 0 1 -8 1 -1 4 1 0 -6 0 2 -6 1 1 3 0 1 8 1 0 5 1 -1 -6 1 -2 -3 1 -2 1 0 2 6 1 1 -5 1 -2 2 0 0 9 1 -1 5 1 -2 -4 1 1 4 1 0 -7 0 2 -7 1 1 -6 1 -1 -7 1 0 6 1 -2 3 0 3 0 0 3 -1 1 -2 -5 0 1 -9 0 3 1 0 2 7 0 1 9 0 3 -2 1 1 5 0 3 2 1 -1 6 0 3 -3 1 -2 4 1 2 -1 1 1 -7 1 2 0 0 3 3 1 2 -2 1 0 -8 1 -2 -6 0 0 10 1 0 7 1 2 -3 0 2 -8 1 -1 -8 0 3 -4 1 2 1 1 1 6 1 2 -4 0 2 8 1 -1 7 0 3 4 1 2 2 1 -2 5 0 1 -10 0 1 10 1 2 -5 0 3 -5 1 -2 -7 1 1 -8 1 2 3 1 -3 -2 1 0 -9 1 -3 0 1 -3 -1 0 3 5 1 0 8 1 -1 -9 1 -3 1 1 1 7 0 2 -9 1 -3 -3 1 2 -6 1 -2 6 0 2 9 0 0 11 0 3 -6 1 2 4 1 -1 8 1 -3 2 1 -3 -4 1 -2 -8 0 3 6 1 1 -9 0 1 -11 1 -3 3 1 2 5 0 1 11 1 2 -7 1 -3 -5 1 -2 7 1 0 -10 1 1 8 0 3 -7 1 -1 -10 1 0 9 0 2 -10 1 -1 9 1 -3 4 0 2 10 1 -2 -9 0 3 7 0 0 12 1 -3 -6 1 2 6 1 2 -8 1 1 -10 0 3 -8 1 -2 8 1 -3 5 0 1 -12 1 -3 -7 1 3 -2 1 0 10 1 1 9 1 0 -11 1 3 -1 1 3 0 1 -1 -11 0 1 12 1 3 -3 0 3 8 1 3 1 0 2 -11 0 4 0 1 2 7 0 4 -1 1 -1 10 1 -2 -10 0 4 1 1 3 -4 1 2 -9 0 4 -2 0 2 11 0 4 2 1 3 -5 1 3 2 1 -3 -8 1 -3 6 0 4 -3 1 1 -11 0 3 -9 0 0 13 1 -2 9 0 4 3 1 1 10 0 3 9 0 4 -4 1 3 3 1 2 8 1 3 -6 1 -4 -1 1 0 11 1 0 -12 0 1 -13 0 4 4 1 -4 -2 1 -1 -12 0 1 13 1 2 -10 1 -4 0 2 -1 -2 1 -2 -11 1 -3 7 0 4 -5 1 -4 1 0 2 -12 1 -3 -9 1 3 4 1 -1 11 1 -4 -3 2 -1 -3 2 -1 -1 2 -1 0 1 -4 2 0 3 -10 1 3 -7 2 0 -1 2 0 -2 0 2 12 1 -2 10 2 -1 -4 0 4 5 2 -1 1 1 1 -12 1 -4 -4 2 0 -3 2 0 0 2 0 -4 1 3 5 0 4 -6 2 0 1 0 3 10 1 2 9 2 -1 2 1 1 11 2 -1 -5 1 -4 3 1 2 -11 2 -2 -3 2 -2 -1 1 -3 8 0 0 14 1 -4 -5 2 0 -5 2 -2 -2 2 0 2 2 -2 0 1 0 -13 2 -1 -6 1 3 -8 0 4 6 1 -3 -10 1 0 12 2 -2 -4 2 -1 3 1 -4 4 1 -1 -13 1 -2 -12 1 -1 12 1 3 6 0 2 -13 0 4 -7 2 -2 1 0 1 -14 2 0 3 2 0 -6 0 3 -11 0 1 14 1 -4 -6 2 -2 -5 2 -1 -7 1 -2 11 1 2 10 2 -2 2 2 1 -3 2 1 -1 2 1 -2 2 -1 4 2 0 4 2 1 0 1 1 -13 0 2 13 2 0 -7 0 4 7 0 3 11 1 3 -9 1 -4 -7 2 1 -4 1 -3 9 1 -4 5 2 -2 -6 2 1 1 1 2 -12 2 -2 3 2 1 -5 0 4 -8 1 1 12 1 3 7 2 1 2 1 -3 -11 2 -1 -8 2 -1 5 0 0 15 2 0 5 1 0 -14 2 0 -8 2 1 -6 2 -2 -7 1 -2 -13 1 0 13 1 -4 6 1 3 -10 1 4 -2 2 1 3 1 -4 -8 1 -1 -14 0 4 8 0 3 -12 2 -3 -2 1 -1 13 2 -2 4 1 -2 12 1 4 -1 0 2 -14 1 4 -3 0 1 -15 1 4 0 2 -3 -3 1 2 11 1 3 8 2 -1 6 2 -3 -1 2 -3 0 2 -2 -8 0 4 -9 1 4 1 2 0 6 2 1 4 1 -3 10 1 4 -4 0 1 15 0 2 14 2 -1 -9 2 1 -7 2 -3 -4 0 3 12 2 -3 1 1 1 -14 1 4 -5 2 0 -9 1 4 2 1 2 -13 1 1 13 1 -4 7 1 -3 -12 2 -2 5 0 4 9 2 -3 -5 1 -4 -9 2 1 -8 1 3 -11 2 1 5 2 -3 2 2 -3 -6 1 4 -6 0 5 0 0 5 -1 2 -1 7 2 -2 -9 2 2 -3 0 5 1 1 4 3 0 5 -2 2 0 7 2 2 -2 2 2 -1 1 0 14 1 3 9 1 -2 -14 1 0 -15 2 2 0 0 4 -10 2 -1 -10 0 3 -13 2 2 -4 0 5 2 2 -3 3 0 0 16 1 -3 11 0 5 -3 2 -2 6 2 0 -10 2 2 -5 1 -1 -15 1 -2 13 1 -4 8 2 2 1 1 2 12 1 -5 -1 2 1 6 1 -1 14 2 -3 -7 1 4 -7 1 -5 -2 1 4 4 2 1 -9 0 2 -15 0 5 3 0 5 -4 1 -5 0 0 4 10 0 1 -16 1 -4 -10 0 3 13 2 2 2 1 -5 1 1 -5 -3 2 2 -6 2 0 8 2 -2 -10 1 2 -14 1 -3 -13 0 2 15 2 -1 8 1 1 -15 1 -5 2 1 4 5 2 -3 4 0 1 16 0 5 4 1 3 -12 2 -2 7 2 2 3 1 3 10 0 5 -5 1 1 14 2 1 7 1 -5 -4 2 -3 -8 1 4 -8 2 -1 -11 0 4 -11 2 2 -7 2 0 -11 2 1 -10 0 3 -14 1 -5 3 0 5 5 2 2 4 1 -4 9 1 -5 -5 2 -3 5 1 -3 12 0 5 -6 1 2 13 1 4 6 1 -2 -15 1 0 15 2 -1 9 1 -4 -11 2 2 -8 1 0 -16 0 4 11 2 -2 -11 2 -4 -1 2 0 9 1 -5 4 2 -4 -2 2 -3 -9 1 -2 14 2 -2 8 1 4 -9 2 2 5 1 -1 -16 2 1 8 2 -1 -12 0 0 17 2 -4 -3 1 -1 15 1 -5 -6 0 5 6 2 -4 0 0 3 14 1 3 -13 0 2 -16 2 0 -12 0 5 -7 1 -3 -14 1 3 11 2 -3 6 1 1 -16 2 -4 -4 1 2 -15 2 -4 1 2 -4 -5 1 -5 5 2 1 -11 1 -5 -7 0 1 -17 1 4 7 0 4 -12 2 2 -9 0 1 17 0 2 16 1 4 -10 1 -4 10 1 1 15 2 2 6 2 0 10 2 -3 -10 2 -4 -6 0 5 7 2 -4 2 2 -1 10 2 -2 -12 1 -4 -12 2 -2 9 0 3 -15 1 -3 13 0 5 -8 1 -5 6 0 4 12 2 1 9 2 3 -2 2 -3 7 1 2 14 2 3 -3 1 -5 -8 2 -1 -13 2 1 -12 2 -4 3 1 -2 -16 1 -2 15 2 3 -1 2 2 -10 1 4 8 2 3 -4 2 -4 -7 2 0 -13 1 0 16 0 5 8 2 3 0 2 3 -5 1 0 -17 0 3 15 1 -1 16 1 3 -14 1 3 12 1 4 -11 2 2 7 2 3 1 1 -1 -17 2 -4 4 1 -3 -15 2 -3 -11 0 4 -13 1 -4 11 0 5 -9 1 5 -2 2 3 -6 2 -1 11 1 2 -16 0 0 18 0 2 -17 1 -5 7 2 3 2 2 1 10 1 5 -3 1 1 -17 2 -3 8 2 0 11 1 -5 -9 1 5 -1 2 -4 -8 2 -2 10 2 -2 -13 1 1 16 1 5 0 1 4 9 1 -4 -13 1 5 -4 1 -3 14 1 5 1 0 1 -18 2 2 -11 0 2 17 2 2 8 0 5 9 0 1 18 2 3 -7 2 3 3 2 1 -13 0 4 13 2 -1 -14 1 5 2 2 -4 5 0 3 -16 1 5 -5 2 0 -14 1 4 -12 1 2 15 1 3 13 2 3 -8 1 5 -6 1 -5 8 0 5 -10 2 -4 -9 2 -3 -12 1 5 3 2 3 4 1 3 -15 1 -2 -17 1 -2 16 1 -5 -10 2 -3 9 1 -4 12 2 -2 11 0 4 -14 0 3 16 1 0 17 2 -1 12 2 1 11 2 -4 6 1 4 10 1 -3 -16 1 0 -18 1 -1 17 1 5 -7 2 0 12 2 2 -12 0 5 10 2 2 9 2 3 5 2 -2 -14 1 5 4 2 3 -9 1 -1 -18 1 2 -17 1 -4 -14 0 2 -18 0 0 19 0 6 -1 0 6 0 2 1 -14 2 -4 -10 1 -5 9 0 6 -2 0 6 1 2 -5 -1 1 1 -18 2 -5 -2 1 -3 15 1 -6 -2 0 5 -11 0 4 14 1 4 -13 2 -1 -15 1 1 17 0 6 -3 0 6 2 2 -5 -3 1 5 -8 1 -6 0 1 5 5 2 -3 -13 0 1 -19 2 -4 7 1 -6 -1 1 -5 -11 1 -6 1 2 0 -15 1 -6 -3 2 3 6 2 -5 0 1 2 16 2 -3 10 0 2 18 1 -4 13 1 3 14 2 -5 -4 1 -6 2 2 2 -13 0 6 -4 2 2 10 0 6 3 2 -5 1 2 1 12 0 3 -17 2 3 -10 0 1 19 0 4 -15 1 -6 -4 2 -2 12 1 4 11 1 3 -16 0 5 11 2 0 13 1 -6 3 2 -5 2 2 -1 13 0 6 -5 0 6 4 1 5 6 1 -5 10 1 -2 -18 1 -2 17 1 5 -9 2 -2 -15 1 0 18 0 3 17 1 -3 -17 2 3 7 0 5 -12 2 1 -15 0 4 15 2 -4 8 1 0 -19 1 -1 18 2 4 -2 2 3 -11 1 -3 16 1 2 -18 2 4 -3 2 -3 11 2 -1 -16 1 -1 -19 0 2 -19 1 5 7 2 4 -1 2 4 -4 2 0 -16 2 4 0 1 1 -19 1 -4 14 0 0 20 2 3 8 2 4 1 _journal_paper_doi 10.1107/S0108768108004813