# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 1145/159 data_General #============================================================================== _audit_creation_date '1998-09-25' _audit_creation_method 'by teXsan for Windows v1.0' _audit_update_record ; ? ; #============================================================================== # SUBMISSION DETAILS _publ_requested_journal ' Journal of Mareials Chemistry' _publ_requested_category ' Full paper' _publ_contact_author_name ' Dr. Ren\'e Masse' _publ_contact_author_address ; Laboratoire de Cristallographie associ\'e\'a l'Universit\'e Joseph Fourier C.N.R.S. BP 166 38042 Grenoble-Cedex, France ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' 04 76 88 78 05 ' _publ_contact_author_fax ' 04 76 88 10 38 ' _publ_contact_author_email 'masse@labs.polycnrs-gre.fr ' #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; Sodium 4-nitrophenolate 4-nitrophenol dihydrate crystal: a new herringbone structure for quadratic nonlinear optics ; _publ_section_title_footnote ; ENTER ANY FOOTNOTES TO TITLE ; loop_ _publ_author_name _publ_author_address 'Meiyappan Muthuraman' ; Laboratoire de Cristallographie associ\'e\'a l'Universit\'e Joseph Fourier C.N.R.S. BP 166 38042 Grenoble-Cedex, France ; 'Muriel Bagieu-Beucher' ; Laboratoire de Cristallographie associ\'e\'a l'Universit\'e Joseph Fourier C.N.R.S. BP 166 38042 Grenoble-Cedex, France ; 'Rene Masse' ; Laboratoire de Cristallographie associ\'e\'a l'Universit\'e Joseph Fourier C.N.R.S. BP 166 38042 Grenoble-Cedex, France ; 'Jean-Francois Nicoud' ; Institut de Physique et Chimie des Mat\'eriaux de Strasbourg, CNRS, 23 rue du Loess, BP 20 CR, 67037 Strasbourg Cedex, France ; 'Gautam Desiraju' ; School of Chemistry, University of Hyderabad, Hyderabad 500046, India ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_exptl_refinement ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1997-1998). teXsan for Windows version 1.03. Single Crystal Structure Analysis Software. Version 1.04. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Altomare, A., Cascarano, M., Giacovazzo, C., Guagliardi, A. (1993). J. Appl. Cryst., 26, 343. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; #============================================================================== loop_ _publ_manuscript_incl_extra_item '_geom_extra_table_head_3' '_geom_bond_atom_site_label_D' '_geom_bond_atom_site_label_H' '_geom_contact_atom_site_label_A' '_geom_bond_distance_DH' '_geom_contact_distance_HA' '_geom_contact_distance_DA' '_geom_angle_DHA' '_geom_contact_site_symmetry_A' # # #------------------------------------------------------------------------------ data__1 #============================================================================== _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan for Windows (MSC, 1997)' _computing_structure_solution ; SIR92 (Altomare, et. al. 1993) ; _computing_structure_refinement 'teXsan for Windows (MSC, 1997)' _computing_publication_material 'teXsan for Windows (MSC, 1997)' #------------------------------------------------------------------------------ _cell_length_a 21.173(5) _cell_length_b 3.6690(10) _cell_length_c 10.3520(10) _cell_angle_alpha 90 _cell_angle_beta 117.206(11) _cell_angle_gamma 90 _cell_volume 715.2(3) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2 ' _symmetry_Int_Tables_number 5 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' +x, +y, +z' ' -x, +y, -z' ' -x, +y, -z' '1/2+x,1/2+y, +z' '1/2+x,1/2+y, +z' '1/2-x,1/2+y, -z' '1/2-x,1/2+y, -z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'NONE' _exptl_crystal_colour 'NONE' _exptl_crystal_size_max 0.00 _exptl_crystal_size_mid 0.00 _exptl_crystal_size_min 0.00 _exptl_crystal_density_diffrn 1.561 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 336.23 _chemical_formula_analytical ? _chemical_formula_sum 'C12 H13 N2 Na O8 ' _chemical_formula_moiety 'C12 H13 N2 Na O8 ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 348.00 _exptl_absorpt_coefficient_mu 0.157 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #============================================================================== # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'CAD4' _diffrn_measurement_method \w-2\q _diffrn_standards_number 2 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% -0.84 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? _diffrn_reflns_number 2020 _reflns_number_total 1115 _reflns_number_gt 1079 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.04210 _diffrn_reflns_av_sigmaI/netI 0.013 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.24 _diffrn_reflns_theta_max 29.94 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00593 _diffrn_orient_matrix_UB_12 0.12961 _diffrn_orient_matrix_UB_13 0.08983 _diffrn_orient_matrix_UB_21 0.04036 _diffrn_orient_matrix_UB_22 -0.16532 _diffrn_orient_matrix_UB_23 0.06029 _diffrn_orient_matrix_UB_31 0.03401 _diffrn_orient_matrix_UB_32 0.17368 _diffrn_orient_matrix_UB_33 -0.00965 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 24 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 4 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 16 0.008 0.006 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 26 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Na 0 2 0.030 0.025 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Na(1) 1.0000 0.0740 0.5000 0.03580(10) 0.500 ST Uani d ? O(1) 0.53974(2) 0.1344(4) 0.13248(5) 0.0413(2) 1.000 . Uani d ? O(2) 0.86853(3) 0.1102(4) 0.39944(6) 0.0460(2) 1.000 . Uani d ? O(3) 0.84250(3) 0.3705(4) 0.19375(6) 0.0488(2) 1.000 . Uani d ? O(4) 1.01166(2) 0.5825(4) 0.66388(5) 0.03758(13) 1.000 . Uani d ? N(1) 0.82439(3) 0.2289(3) 0.28011(6) 0.0314(1) 1.000 . Uani d ? C(1) 0.60724(3) 0.1611(3) 0.16607(6) 0.0281(2) 1.000 . Uani d ? C(2) 0.65893(3) 0.0388(3) 0.30342(6) 0.0290(2) 1.000 . Uani d ? C(3) 0.72988(3) 0.0574(3) 0.33988(6) 0.0270(1) 1.000 . Uani d ? C(4) 0.75066(3) 0.2044(3) 0.24112(6) 0.02493(13) 1.000 . Uani d ? C(5) 0.70086(3) 0.3325(3) 0.10510(6) 0.0269(1) 1.000 . Uani d ? C(6) 0.63010(3) 0.3108(3) 0.06855(6) 0.0286(2) 1.000 . Uani d ? H(1) 0.9909(4) 0.593(7) 0.7163(9) 0.046(3) 1.000 . Uiso d ? H(2) 1.0528(5) 0.543(8) 0.7174(11) 0.060(3) 1.000 . Uiso d ? H(3) 0.6447 -0.0550 0.3719 0.053(3) 1.000 . Uiso c ? H(4) 0.7645 -0.0302 0.4310 0.038(3) 1.000 . Uiso c ? H(5) 0.7161 0.4347 0.0396 0.033(3) 1.000 . Uiso c ? H(6) 0.5961 0.3989 -0.0236 0.045(3) 1.000 . Uiso c ? H(7) 0.5208(9) 0.092(12) 0.061(2) 0.038(5) 0.500 S Uiso d ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Na(1) 0.0332(2) 0.0364(3) 0.0359(2) 0.0000 0.01414(13) 0.0000 O(1) 0.0235(2) 0.0708(6) 0.0285(2) -0.0011(4) 0.0110(1) 0.0037(4) O(2) 0.0264(2) 0.0683(7) 0.0356(2) 0.0041(5) 0.0073(2) 0.0081(4) O(3) 0.0328(2) 0.0785(7) 0.0373(2) -0.0142(5) 0.0178(2) 0.0031(4) O(4) 0.0307(2) 0.0516(4) 0.0311(2) 0.0039(4) 0.0147(2) 0.0006(3) N(1) 0.0243(2) 0.0389(4) 0.0285(2) -0.0028(4) 0.0098(2) -0.0052(3) C(1) 0.0254(2) 0.0341(5) 0.0244(2) -0.0016(4) 0.0109(2) -0.0014(3) C(2) 0.0305(2) 0.0344(5) 0.0236(2) -0.0011(4) 0.0135(2) 0.0027(3) C(3) 0.0272(2) 0.0293(4) 0.0213(2) 0.0009(4) 0.0083(2) 0.0019(3) C(4) 0.0232(2) 0.0261(3) 0.0242(2) -0.0019(4) 0.0097(2) -0.0020(3) C(5) 0.0288(2) 0.0301(4) 0.0226(2) -0.0027(4) 0.0124(2) 0.0010(3) C(6) 0.0267(2) 0.0341(4) 0.0215(2) 0.0006(4) 0.0082(2) 0.0025(3) #============================================================================== # REFINEMENT DATA _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00006|Fo|^2^]' _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1079 _refine_ls_number_parameters 120 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0360 _refine_ls_R_factor_gt 0.0360 _refine_ls_wR_factor_all 0.0470 _refine_ls_wR_factor_ref 0.0470 _refine_ls_goodness_of_fit_all 3.305 _refine_ls_goodness_of_fit_ref 3.300 _refine_ls_shift/su_max 1.4500 _refine_ls_shift/su_mean 0.1709 _refine_diff_density_min -0.22 _refine_diff_density_max 0.23 #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag NA1 O4 2.410(2) . . ? NA1 O4 2.410(2) . . ? NA1 O4 2.457(2) . . ? NA1 O4 2.457(2) . . ? NA1 O2 2.4901(11) . . ? NA1 O2 2.4901(11) . . ? NA1 H2 2.64(4) . . no NA1 H2 2.64(4) . . no NA1 H2 2.79(4) . . no NA1 H2 2.79(4) . . no NA1 H1 2.93(3) . . no NA1 H1 2.93(3) . . no O1 H7 0.68(3) . . no O1 C1 1.311(1) . . ? O1 H7 1.83(3) . . no O1 H1 1.96(2) . . no O1 C2 2.354(2) . . ? O1 C6 2.382(2) . . ? O1 O1 2.477(2) . . ? O1 H3 2.55 . . no O1 H6 2.60 . . no O1 H6 2.74 . . no O1 O4 2.7862(13) . . ? O2 N1 1.238(2) . . ? O2 O3 2.162(2) . . ? O2 C4 2.301(2) . . ? O2 H4 2.42 . . no O2 C3 2.717(2) . . ? O2 H3 2.79 . . no O2 H2 2.93(3) . . no O3 N1 1.237(2) . . ? O3 H2 2.07(2) . . no O3 C4 2.295(2) . . ? O3 H5 2.42 . . no O3 H5 2.68 . . no O3 C5 2.709(2) . . ? O3 O4 2.855(2) . . ? O3 H5 2.99 . . no O4 H2 0.80(2) . . no O4 H1 0.84(2) . . no N1 C4 1.426(1) . . ? N1 C3 2.432(2) . . ? N1 C5 2.436(2) . . ? N1 H4 2.60 . . no N1 H5 2.61 . . no N1 H2 2.83(3) . . no C1 C2 1.413(2) . . ? C1 C6 1.415(2) . . ? C1 H7 1.67(3) . . no C1 H6 2.06 . . no C1 H3 2.06 . . no C1 C3 2.419(2) . . ? C1 C5 2.422(2) . . ? C1 H7 2.67(3) . . no C1 C4 2.773(2) . . ? C1 H1 2.86(2) . . no C2 H3 0.95 . . no C2 C3 1.373(2) . . ? C2 H4 2.03 . . no C2 C4 2.388(2) . . ? C2 C6 2.434(2) . . ? C2 C5 2.798(2) . . ? C2 H7 2.86(3) . . no C2 H4 2.93 . . no C3 H4 0.95 . . no C3 C4 1.393(2) . . ? C3 H3 2.02 . . no C3 C5 2.437(2) . . ? C3 H4 2.77 . . no C3 C6 2.791(2) . . ? C4 C5 1.399(2) . . ? C4 H4 2.04 . . no C4 H5 2.05 . . no C4 C6 2.385(2) . . ? C5 H5 0.95 . . no C5 C6 1.370(2) . . ? C5 H6 2.01 . . no C6 H6 0.95 . . no C6 H5 2.03 . . no C6 H7 2.42(4) . . no C6 H7 2.95(4) . . no H1 H2 1.32(2) . . no H1 H7 2.42(3) . . no H1 H3 2.64 . . no H1 H6 2.83 . . no H2 H6 2.74 . . no H3 H4 2.32 . . no H3 H4 2.70 . . no H3 H4 2.83 . . no H4 H4 2.57 . . no H4 H4 2.57 . . no H5 H6 2.32 . . no H5 H5 2.68 . . no H5 H5 2.68 . . no H6 H7 2.42 . . no H6 H7 2.58 . . no H7 H7 1.17(5) . . no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O4 NA1 O4 83.12(8) 1_545 1_545 1_545 ? O4 NA1 O4 97.85(4) 1_545 1_545 1_545 ? O4 NA1 O4 179.03(7) 1_545 1_545 1_545 ? O4 NA1 O2 93.98(5) 1_545 1_545 1_545 ? O4 NA1 O2 90.60(6) 1_545 1_545 1_545 ? O4 NA1 H2 91.2(9) 1_545 1_545 1_545 no O4 NA1 H2 162.7(6) 1_545 1_545 1_545 no O4 NA1 H2 15.6(5) 1_545 1_545 1_545 no O4 NA1 H2 85.4(8) 1_545 1_545 1_545 no O4 NA1 H1 14.3(6) 1_545 1_545 1_545 no O4 NA1 H1 93.8(7) 1_545 1_545 1_545 no O4 NA1 O4 179.03(7) 2_746 2_746 2_746 ? O4 NA1 O4 97.85(4) 2_746 2_746 2_746 ? O4 NA1 O2 90.60(6) 2_746 2_746 2_746 ? O4 NA1 O2 93.98(5) 2_746 2_746 2_746 ? O4 NA1 H2 162.7(6) 2_746 2_746 2_746 no O4 NA1 H2 91.2(9) 2_746 2_746 2_746 no O4 NA1 H2 85.4(8) 2_746 2_746 2_746 no O4 NA1 H2 15.6(5) 2_746 2_746 2_746 no O4 NA1 H1 93.8(7) 2_746 2_746 2_746 no O4 NA1 H1 14.3(6) 2_746 2_746 2_746 no O4 NA1 O4 81.18(8) . . . ? O4 NA1 O2 89.33(6) . . . ? O4 NA1 O2 86.02(5) . . . ? O4 NA1 H2 17.6(6) . . . no O4 NA1 H2 87.9(9) . . . no O4 NA1 H2 95.5(8) . . . no O4 NA1 H2 164.2(5) . . . no O4 NA1 H1 87.2(7) . . . no O4 NA1 H1 164.9(7) . . . no O4 NA1 O2 86.02(5) 2_756 2_756 2_756 ? O4 NA1 O2 89.33(6) 2_756 2_756 2_756 ? O4 NA1 H2 87.9(9) 2_756 2_756 2_756 no O4 NA1 H2 17.6(6) 2_756 2_756 2_756 no O4 NA1 H2 164.2(5) 2_756 2_756 2_756 no O4 NA1 H2 95.5(8) 2_756 2_756 2_756 no O4 NA1 H1 164.9(7) 2_756 2_756 2_756 no O4 NA1 H1 87.2(7) 2_756 2_756 2_756 no O2 NA1 O2 173.88(13) . . . ? O2 NA1 H2 106.1(5) . . . no O2 NA1 H2 69.7(4) . . . no O2 NA1 H2 109.4(4) . . . no O2 NA1 H2 75.0(4) . . . no O2 NA1 H1 84.3(3) . . . no O2 NA1 H1 99.5(3) . . . no O2 NA1 H2 69.7(4) 2_756 2_756 2_756 no O2 NA1 H2 106.1(5) 2_756 2_756 2_756 no O2 NA1 H2 75.0(4) 2_756 2_756 2_756 no O2 NA1 H2 109.4(4) 2_756 2_756 2_756 no O2 NA1 H1 99.5(3) 2_756 2_756 2_756 no O2 NA1 H1 84.3(3) 2_756 2_756 2_756 no H2 NA1 H2 98.7(18) . . . no H2 NA1 H2 84.9(5) . . . no H2 NA1 H2 176.5(17) . . . no H2 NA1 H1 83.8(11) . . . no H2 NA1 H1 153.5(5) . . . no H2 NA1 H2 176.5(17) 2_756 2_756 2_756 no H2 NA1 H2 84.9(5) 2_756 2_756 2_756 no H2 NA1 H1 153.5(5) 2_756 2_756 2_756 no H2 NA1 H1 83.8(11) 2_756 2_756 2_756 no H2 NA1 H2 91.6(17) 1_545 1_545 1_545 no H2 NA1 H1 26.5(5) 1_545 1_545 1_545 no H2 NA1 H1 93.1(10) 1_545 1_545 1_545 no H2 NA1 H1 93.1(10) 2_746 2_746 2_746 no H2 NA1 H1 26.5(5) 2_746 2_746 2_746 no H1 NA1 H1 105.7(15) 1_545 1_545 1_545 no H7 O1 C1 109.9(29) . . . no H7 O1 H7 10.1(39) . . . no H7 O1 H1 127.1(34) . . . no H7 O1 C2 133.2(38) . . . no H7 O1 C6 85.0(33) . . . no H7 O1 O1 13.9(62) . . . no H7 O1 H3 144.6 . . . no H7 O1 H6 67.8 . . . no H7 O1 H6 69.1 . . . no H7 O1 O4 124.4(32) . . . no C1 O1 H7 115.4(11) . . . no C1 O1 H1 120.9(4) . . . no C1 O1 C2 31.53(7) . . . ? C1 O1 C6 30.32(7) . . . ? C1 O1 O1 113.59(8) . . . ? C1 O1 H3 53.4 . . . no C1 O1 H6 51.8 . . . no C1 O1 H6 153.4 . . . no C1 O1 O4 124.06(7) . . . ? H7 O1 H1 123.3(12) 2_655 2_655 2_655 no H7 O1 C2 141.7(13) 2_655 2_655 2_655 no H7 O1 C6 88.1(12) 2_655 2_655 2_655 no H7 O1 O1 5.1(23) 2_655 2_655 2_655 no H7 O1 H3 154.7 2_655 2_655 2_655 no H7 O1 H6 68.8 2_655 2_655 2_655 no H7 O1 H6 60.1 2_655 2_655 2_655 no H7 O1 O4 120.3(11) 2_655 2_655 2_655 no H1 O1 C2 91.2(5) 4_646 4_646 4_646 no H1 O1 C6 147.8(7) 4_646 4_646 4_646 no H1 O1 O1 125.5(4) 4_646 4_646 4_646 no H1 O1 H3 70.2 4_646 4_646 4_646 no H1 O1 H6 160.5 4_646 4_646 4_646 no H1 O1 H6 71.8 4_646 4_646 4_646 no H1 O1 O4 3.2(5) 4_646 4_646 4_646 no C2 O1 C6 61.85(5) . . . ? C2 O1 O1 141.70(6) . . . ? C2 O1 H3 21.9 . . . no C2 O1 H6 83.3 . . . no C2 O1 H6 157.6 . . . no C2 O1 O4 94.38(5) . . . ? C6 O1 O1 85.28(5) . . . ? C6 O1 H3 83.7 . . . no C6 O1 H6 21.5 . . . no C6 O1 H6 127.9 . . . no C6 O1 O4 150.45(6) . . . ? O1 O1 H3 157.5 2_655 2_655 2_655 no O1 O1 H6 65.4 2_655 2_655 2_655 no O1 O1 H6 59.4 2_655 2_655 2_655 no O1 O1 O4 122.36(5) 2_655 2_655 2_655 ? H3 O1 H6 105.2 . . . no H3 O1 H6 141.1 . . . no H3 O1 O4 73.4 . . . no H6 O1 H6 107.8 . . . no H6 O1 O4 161.1 . . . no H6 O1 O4 68.7 2_655 2_655 2_655 no N1 O2 O3 29.08(7) . . . ? N1 O2 C4 32.70(7) . . . ? N1 O2 H4 83.8 . . . no N1 O2 NA1 128.71(10) . . . ? N1 O2 C3 63.54(7) . . . ? N1 O2 H3 111.6 . . . no N1 O2 H2 73.2(4) . . . no O3 O2 C4 61.78(5) . . . ? O3 O2 H4 112.8 . . . no O3 O2 NA1 99.68(5) . . . ? O3 O2 C3 92.61(5) . . . ? O3 O2 H3 124.1 . . . no O3 O2 H2 44.9(4) . . . no C4 O2 H4 51.1 . . . no C4 O2 NA1 161.27(6) . . . ? C4 O2 C3 30.84(4) . . . ? C4 O2 H3 92.4 . . . no C4 O2 H2 105.1(5) . . . no H4 O2 NA1 147.4 . . . no H4 O2 C3 20.2 . . . no H4 O2 H3 62.0 . . . no H4 O2 H2 153.2 . . . no NA1 O2 C3 167.56(8) . . . ? NA1 O2 H3 101.3 . . . no NA1 O2 H2 57.6(5) . . . no C3 O2 H3 73.0 . . . no C3 O2 H2 134.7(6) . . . no H3 O2 H2 114.0 4_656 4_656 4_656 no N1 O3 H2 115.4(7) . . . no N1 O3 O2 29.12(6) . . . ? N1 O3 C4 32.95(6) . . . ? N1 O3 H5 84.4 . . . no N1 O3 H5 103.4 . . . no N1 O3 C5 64.04(6) . . . ? N1 O3 O4 111.15(7) . . . ? N1 O3 H5 136.4 . . . no H2 O3 O2 87.6(8) 2_756 2_756 2_756 no H2 O3 C4 145.6(5) 2_756 2_756 2_756 no H2 O3 H5 154.0 2_756 2_756 2_756 no H2 O3 H5 122.8 2_756 2_756 2_756 no H2 O3 C5 163.7(13) 2_756 2_756 2_756 no H2 O3 O4 4.3(8) 2_756 2_756 2_756 no H2 O3 H5 96.4 2_756 2_756 2_756 no O2 O3 C4 62.07(5) . . . ? O2 O3 H5 113.5 . . . no O2 O3 H5 115.4 . . . no O2 O3 C5 93.16(6) . . . ? O2 O3 O4 83.31(5) . . . ? O2 O3 H5 158.0 . . . no C4 O3 H5 51.5 . . . no C4 O3 H5 86.9 . . . no C4 O3 C5 31.09(4) . . . ? C4 O3 O4 141.66(5) . . . ? C4 O3 H5 106.1 . . . no H5 O3 H5 63.1 . . . no H5 O3 C5 20.4 . . . no H5 O3 O4 157.3 . . . no H5 O3 H5 58.3 . . . no H5 O3 C5 71.3 4_645 4_645 4_645 no H5 O3 O4 125.0 4_645 4_645 4_645 no H5 O3 H5 80.5 4_645 4_645 4_645 no C5 O3 O4 163.23(10) . . . ? C5 O3 H5 77.0 . . . no O4 O3 H5 100.4 2_756 2_756 2_756 no H2 O4 H1 106.5(17) . . . no H2 O4 NA1 110.5(30) . . . no H2 O4 NA1 94.3(31) . . . no H2 O4 O1 99.5(14) . . . no H2 O4 O3 11.2(23) . . . no H1 O4 NA1 120.4(28) . . . no H1 O4 NA1 124.2(28) . . . no H1 O4 O1 7.4(11) . . . no H1 O4 O3 116.1(13) . . . no NA1 O4 NA1 97.85(4) 1_565 1_565 1_565 ? NA1 O4 O1 122.13(9) 1_565 1_565 1_565 ? NA1 O4 O3 107.81(6) 1_565 1_565 1_565 ? NA1 O4 O1 128.58(9) . . . ? NA1 O4 O3 83.86(6) . . . ? O1 O4 O3 109.42(4) 4_656 4_656 4_656 ? O3 N1 O2 121.80(11) . . . ? O3 N1 C4 118.89(11) . . . ? O3 N1 C3 148.83(9) . . . ? O3 N1 C5 88.81(8) . . . ? O3 N1 H4 170.1 . . . no O3 N1 H5 67.4 . . . no O3 N1 H2 41.4(4) . . . no O2 N1 C4 119.31(12) . . . ? O2 N1 C3 89.35(9) . . . ? O2 N1 C5 149.39(10) . . . ? O2 N1 H4 68.0 . . . no O2 N1 H5 170.7 . . . no O2 N1 H2 82.1(6) . . . no C4 N1 C3 29.97(6) . . . ? C4 N1 C5 30.10(6) . . . ? C4 N1 H4 51.4 . . . no C4 N1 H5 51.5 . . . no C4 N1 H2 155.5(8) . . . no C3 N1 C5 60.07(5) . . . ? C3 N1 H4 21.4 . . . no C3 N1 H5 81.5 . . . no C3 N1 H2 164.0(6) . . . no C5 N1 H4 81.4 . . . no C5 N1 H5 21.4 . . . no C5 N1 H2 127.8(6) . . . no H4 N1 H5 102.8 . . . no H4 N1 H2 147.2 . . . no H5 N1 H2 107.1 . . . no O1 C1 C2 119.46(12) . . . ? O1 C1 C6 121.79(11) . . . ? O1 C1 H7 22.4(12) . . . no O1 C1 H6 98.2 . . . no O1 C1 H3 95.9 . . . no O1 C1 C3 148.73(10) . . . ? O1 C1 C5 150.82(10) . . . ? O1 C1 H7 38.2(7) . . . no O1 C1 C4 178.7(1) . . . ? O1 C1 H1 35.9(3) . . . no C2 C1 C6 118.75(10) . . . ? C2 C1 H7 136.1(19) . . . no C2 C1 H6 142.3 . . . no C2 C1 H3 23.6 . . . no C2 C1 C3 29.29(6) . . . ? C2 C1 C5 89.72(8) . . . ? C2 C1 H7 149.8(14) . . . no C2 C1 C4 59.43(7) . . . ? C2 C1 H1 85.6(4) . . . no C6 C1 H7 103.2(14) . . . no C6 C1 H6 23.6 . . . no C6 C1 H3 142.3 . . . no C6 C1 C3 89.47(7) . . . ? C6 C1 C5 29.03(6) . . . ? C6 C1 H7 87.0(9) . . . no C6 C1 C4 59.33(7) . . . ? C6 C1 H1 152.9(7) . . . no H7 C1 H6 80.3 . . . no H7 C1 H3 113.7 . . . no H7 C1 C3 161.2(25) . . . no H7 C1 C5 131.1(12) . . . no H7 C1 H7 16.4(18) . . . no H7 C1 C4 158.1(13) . . . no H7 C1 H1 57.8(11) . . . no H6 C1 H3 165.8 . . . no H6 C1 C3 113.1 . . . no H6 C1 C5 52.6 . . . no H6 C1 H7 64.6 . . . no H6 C1 C4 82.9 . . . no H6 C1 H1 130.8 . . . no H3 C1 C3 52.9 . . . no H3 C1 C5 113.3 . . . no H3 C1 H7 129.1 . . . no H3 C1 C4 83.0 . . . no H3 C1 H1 62.4 . . . no C3 C1 C5 60.44(5) . . . ? C3 C1 H7 162.4(14) . . . no C3 C1 C4 30.15(4) . . . ? C3 C1 H1 114.3(4) . . . no C5 C1 H7 114.6(8) . . . no C5 C1 C4 30.29(4) . . . ? C5 C1 H1 167.0(7) . . . no H7 C1 C4 142.5(7) 2_655 2_655 2_655 no H7 C1 H1 74.0(8) 2_655 2_655 2_655 no C4 C1 H1 143.3(3) . . . no H3 C2 C3 119.5 . . . no H3 C2 C1 120.0 . . . no H3 C2 H4 95.8 . . . no H3 C2 O1 91.0 . . . no H3 C2 C4 150.0 . . . no H3 C2 C6 150.6 . . . no H3 C2 C5 178.5 . . . no H3 C2 H7 97.6 . . . no H3 C2 H4 74.0 . . . no C3 C2 C1 120.48(12) . . . ? C3 C2 H4 23.7 . . . no C3 C2 O1 149.48(10) . . . ? C3 C2 C4 30.56(7) . . . ? C3 C2 C6 89.85(9) . . . ? C3 C2 C5 60.55(8) . . . ? C3 C2 H7 142.2(7) . . . no C3 C2 H4 69.5 . . . no C1 C2 H4 144.2 . . . no C1 C2 O1 29.01(7) . . . ? C1 C2 C4 89.93(8) . . . ? C1 C2 C6 30.64(6) . . . ? C1 C2 C5 59.94(7) . . . ? C1 C2 H7 23.8(11) . . . no C1 C2 H4 127.8 . . . no H4 C2 O1 173.1 . . . no H4 C2 C4 54.3 . . . no H4 C2 C6 113.6 . . . no H4 C2 C5 84.3 . . . no H4 C2 H7 164.1 . . . no H4 C2 H4 59.0 . . . no O1 C2 C4 118.94(6) . . . ? O1 C2 C6 59.65(5) . . . ? O1 C2 C5 88.95(5) . . . ? O1 C2 H7 9.9(10) . . . no O1 C2 H4 124.5 . . . no C4 C2 C6 59.29(5) . . . ? C4 C2 C5 29.99(4) . . . ? C4 C2 H7 112.3(8) . . . no C4 C2 H4 87.0 . . . no C6 C2 C5 29.30(4) . . . ? C6 C2 H7 53.7(9) . . . no C6 C2 H4 119.6 . . . no C5 C2 H7 82.6(9) . . . no C5 C2 H4 104.8 . . . no H7 C2 H4 133.6 . . . no H4 C3 C2 120.6 . . . no H4 C3 C4 120.1 . . . no H4 C3 H3 96.4 . . . no H4 C3 C1 150.8 . . . no H4 C3 N1 89.3 . . . no H4 C3 C5 149.4 . . . no H4 C3 O2 62.2 . . . no H4 C3 H4 67.8 . . . no H4 C3 C6 178.6 . . . no C2 C3 C4 119.37(11) . . . ? C2 C3 H3 24.2 . . . no C2 C3 C1 30.23(7) . . . ? C2 C3 N1 150.11(10) . . . ? C2 C3 C5 90.06(8) . . . ? C2 C3 O2 177.22(10) . . . ? C2 C3 H4 82.8 . . . no C2 C3 C6 60.68(7) . . . ? C4 C3 H3 143.6 . . . no C4 C3 C1 89.14(8) . . . ? C4 C3 N1 30.75(6) . . . ? C4 C3 C5 29.30(6) . . . ? C4 C3 O2 57.86(7) . . . ? C4 C3 H4 120.8 . . . no C4 C3 C6 58.69(6) . . . ? H3 C3 C1 54.5 . . . no H3 C3 N1 174.2 . . . no H3 C3 C5 114.3 . . . no H3 C3 O2 158.5 . . . no H3 C3 H4 70.3 . . . no H3 C3 C6 84.9 . . . no C1 C3 N1 119.88(7) . . . ? C1 C3 C5 59.83(5) . . . ? C1 C3 O2 146.99(7) . . . ? C1 C3 H4 99.3 . . . no C1 C3 C6 30.45(4) . . . ? N1 C3 C5 60.05(5) . . . ? N1 C3 O2 27.12(4) . . . ? N1 C3 H4 111.0 . . . no N1 C3 C6 89.43(6) . . . ? C5 C3 O2 87.16(6) . . . ? C5 C3 H4 121.4 . . . no C5 C3 C6 29.38(4) . . . ? O2 C3 H4 98.5 . . . no O2 C3 C6 116.54(6) . . . ? H4 C3 C6 113.3 4_656 4_656 4_656 no C3 C4 C5 121.54(11) . . . ? C3 C4 N1 119.28(11) . . . ? C3 C4 H4 23.7 . . . no C3 C4 H5 145.1 . . . no C3 C4 O3 147.40(8) . . . ? C3 C4 O2 91.30(8) . . . ? C3 C4 C6 91.39(8) . . . ? C3 C4 C2 30.08(6) . . . ? C3 C4 C1 60.72(7) . . . ? C5 C4 N1 119.18(12) . . . ? C5 C4 H4 145.2 . . . no C5 C4 H5 23.6 . . . no C5 C4 O3 91.03(9) . . . ? C5 C4 O2 147.16(10) . . . ? C5 C4 C6 30.15(7) . . . ? C5 C4 C2 91.46(8) . . . ? C5 C4 C1 60.82(7) . . . ? N1 C4 H4 95.6 . . . no N1 C4 H5 95.6 . . . no N1 C4 O3 28.15(7) . . . ? N1 C4 O2 27.99(7) . . . ? N1 C4 C6 149.33(10) . . . ? N1 C4 C2 149.35(9) . . . ? N1 C4 C1 179.63(13) . . . ? H4 C4 H5 168.9 . . . no H4 C4 O3 123.7 . . . no H4 C4 O2 67.6 . . . no H4 C4 C6 115.1 . . . no H4 C4 C2 53.8 . . . no H4 C4 C1 84.4 . . . no H5 C4 O3 67.4 . . . no H5 C4 O2 123.6 . . . no H5 C4 C6 53.8 . . . no H5 C4 C2 115.1 . . . no H5 C4 C1 84.4 . . . no O3 C4 O2 56.14(5) . . . ? O3 C4 C6 121.18(7) . . . ? O3 C4 C2 177.02(6) . . . ? O3 C4 C1 151.84(7) . . . ? O2 C4 C6 177.30(7) . . . ? O2 C4 C2 121.38(7) . . . ? O2 C4 C1 152.01(7) . . . ? C6 C4 C2 61.31(5) . . . ? C6 C4 C1 30.67(4) . . . ? C2 C4 C1 30.64(4) . . . ? H5 C5 C6 120.7 . . . no H5 C5 C4 120.3 . . . no H5 C5 H6 96.4 . . . no H5 C5 C1 150.8 . . . no H5 C5 N1 89.6 . . . no H5 C5 C3 149.5 . . . no H5 C5 O3 62.4 . . . no H5 C5 C2 178.6 . . . no C6 C5 C4 118.97(12) . . . ? C6 C5 H6 24.4 . . . no C6 C5 C1 30.09(7) . . . ? C6 C5 N1 149.69(10) . . . ? C6 C5 C3 89.81(9) . . . ? C6 C5 O3 176.67(8) . . . ? C6 C5 C2 60.42(8) . . . ? C4 C5 H6 143.3 . . . no C4 C5 C1 88.88(8) . . . ? C4 C5 N1 30.72(7) . . . ? C4 C5 C3 29.16(6) . . . ? C4 C5 O3 57.87(7) . . . ? C4 C5 C2 58.55(7) . . . ? H6 C5 C1 54.4 . . . no H6 C5 N1 174.0 . . . no H6 C5 C3 114.2 . . . no H6 C5 O3 158.8 . . . no H6 C5 C2 84.8 . . . no C1 C5 N1 119.61(6) . . . ? C1 C5 C3 59.72(5) . . . ? C1 C5 O3 146.74(6) . . . ? C1 C5 C2 30.34(4) . . . ? N1 C5 C3 59.88(5) . . . ? N1 C5 O3 27.15(4) . . . ? N1 C5 C2 89.27(5) . . . ? C3 C5 O3 87.03(6) . . . ? C3 C5 C2 29.39(4) . . . ? O3 C5 C2 116.40(6) . . . ? H6 C6 C5 119.2 . . . no H6 C6 C1 119.9 . . . no H6 C6 H5 95.4 . . . no H6 C6 O1 92.0 . . . no H6 C6 C4 150.1 . . . no H6 C6 H7 78.9 . . . no H6 C6 C2 150.5 . . . no H6 C6 C3 179.6 . . . no H6 C6 H7 58.0 . . . no C5 C6 C1 120.88(11) . . . ? C5 C6 H5 23.8 . . . no C5 C6 O1 148.77(10) . . . ? C5 C6 C4 30.88(7) . . . ? C5 C6 H7 159.8(14) . . . no C5 C6 C2 90.27(8) . . . ? C5 C6 C3 60.81(7) . . . ? C5 C6 H7 163.8(12) . . . no C1 C6 H5 144.7 . . . no C1 C6 O1 27.89(6) . . . ? C1 C6 C4 90.01(8) . . . ? C1 C6 H7 42.1(8) . . . no C1 C6 C2 30.61(6) . . . ? C1 C6 C3 60.08(7) . . . ? C1 C6 H7 64.4(7) . . . no H5 C6 O1 172.6 . . . no H5 C6 C4 54.7 . . . no H5 C6 H7 168.9 . . . no H5 C6 C2 114.1 . . . no H5 C6 C3 84.6 . . . no H5 C6 H7 148.3 . . . no O1 C6 C4 117.89(7) . . . ? O1 C6 H7 16.2(7) . . . no O1 C6 C2 58.50(5) . . . ? O1 C6 C3 87.97(6) . . . ? O1 C6 H7 38.2(6) . . . no C4 C6 H7 130.6(11) . . . no C4 C6 C2 59.40(5) . . . ? C4 C6 C3 29.93(4) . . . ? C4 C6 H7 149.4(12) . . . no H7 C6 C2 72.2(9) . . . no H7 C6 C3 101.2(10) . . . no H7 C6 H7 22.4(12) . . . no C2 C6 C3 29.47(4) . . . ? C2 C6 H7 93.9(8) . . . no C3 C6 H7 122.1(10) . . . no O4 H1 H2 35.8(11) . . . no O4 H1 O1 169.4(16) . . . no O4 H1 H7 157.4(15) . . . no O4 H1 H3 125.0 . . . no O4 H1 H6 102.5 . . . no O4 H1 C1 167.0(15) . . . no O4 H1 NA1 45.2(22) . . . no H2 H1 O1 134.2(14) . . . no H2 H1 H7 121.6(15) . . . no H2 H1 H3 153.4 . . . no H2 H1 H6 72.5 . . . no H2 H1 C1 157.2(14) . . . no H2 H1 NA1 71.1(21) . . . no O1 H1 H7 12.8(9) 4_656 4_656 4_656 no O1 H1 H3 65.6 4_656 4_656 4_656 no O1 H1 H6 67.1 4_656 4_656 4_656 no O1 H1 C1 23.2(2) 4_656 4_656 4_656 no O1 H1 NA1 136.6(20) 4_656 4_656 4_656 no H7 H1 H3 76.2 4_656 4_656 4_656 no H7 H1 H6 58.2 4_656 4_656 4_656 no H7 H1 C1 35.6(8) 4_656 4_656 4_656 no H7 H1 NA1 142.9(24) 4_656 4_656 4_656 no H3 H1 H6 132.0 4_656 4_656 4_656 no H3 H1 C1 43.8 4_656 4_656 4_656 no H3 H1 NA1 107.5 4_656 4_656 4_656 no H6 H1 C1 88.2 3_556 3_556 3_556 no H6 H1 NA1 101.0 3_556 3_556 3_556 no C1 H1 NA1 126.0(13) 4_656 4_656 4_656 no O4 H2 H1 37.7(11) . . . no O4 H2 O3 164.5(30) . . . no O4 H2 NA1 68.1(26) . . . no O4 H2 H6 111.2 . . . no O4 H2 NA1 53.9(26) . . . no O4 H2 N1 141.3(25) . . . no O4 H2 O2 117.0(25) . . . no H1 H2 O3 154.6(22) . . . no H1 H2 NA1 92.9(21) . . . no H1 H2 H6 80.2 . . . no H1 H2 NA1 82.4(23) . . . no H1 H2 N1 163.9(39) . . . no H1 H2 O2 145.2(30) . . . no O3 H2 NA1 97.4(16) 2_756 2_756 2_756 no O3 H2 H6 84.2 2_756 2_756 2_756 no O3 H2 NA1 121.5(12) 2_756 2_756 2_756 no O3 H2 N1 23.2(4) 2_756 2_756 2_756 no O3 H2 O2 47.4(7) 2_756 2_756 2_756 no NA1 H2 H6 165.4 . . . no NA1 H2 NA1 84.9(5) . . . no NA1 H2 N1 76.8(10) . . . no NA1 H2 O2 52.7(7) . . . no H6 H2 NA1 106.7 3_556 3_556 3_556 no H6 H2 N1 106.9 3_556 3_556 3_556 no H6 H2 O2 131.5 3_556 3_556 3_556 no NA1 H2 N1 108.6(8) 1_565 1_565 1_565 no NA1 H2 O2 98.0(6) 1_565 1_565 1_565 no N1 H2 O2 24.7(3) 2_756 2_756 2_756 no C2 H3 C3 36.3 . . . no C2 H3 C1 36.4 . . . no C2 H3 H4 60.2 . . . no C2 H3 O1 67.1 . . . no C2 H3 H1 109.4 . . . no C2 H3 H4 115.9 . . . no C2 H3 O2 168.1 . . . no C2 H3 H4 87.1 . . . no C3 H3 C1 72.7 . . . no C3 H3 H4 23.9 . . . no C3 H3 O1 103.4 . . . no C3 H3 H1 144.4 . . . no C3 H3 H4 82.8 . . . no C3 H3 O2 132.2 . . . no C3 H3 H4 67.4 . . . no C1 H3 H4 96.6 . . . no C1 H3 O1 30.7 . . . no C1 H3 H1 73.8 . . . no C1 H3 H4 146.4 . . . no C1 H3 O2 154.8 . . . no C1 H3 H4 107.3 . . . no H4 H3 O1 127.3 . . . no H4 H3 H1 165.1 . . . no H4 H3 H4 60.8 . . . no H4 H3 O2 108.3 . . . no H4 H3 H4 58.9 . . . no O1 H3 H1 44.2 . . . no O1 H3 H4 155.6 . . . no O1 H3 O2 124.2 . . . no O1 H3 H4 121.2 . . . no H1 H3 H4 132.7 4_646 4_646 4_646 no H1 H3 O2 82.5 4_646 4_646 4_646 no H1 H3 H4 112.5 4_646 4_646 4_646 no H4 H3 O2 52.3 4_646 4_646 4_646 no H4 H3 H4 83.1 4_646 4_646 4_646 no O2 H3 H4 89.2 4_646 4_646 4_646 no C3 H4 C2 35.7 . . . no C3 H4 C4 36.2 . . . no C3 H4 H3 59.7 . . . no C3 H4 O2 97.6 . . . no C3 H4 H4 92.2 . . . no C3 H4 H4 121.5 . . . no C3 H4 N1 69.3 . . . no C3 H4 H3 119.5 . . . no C3 H4 C3 138.4 . . . no C3 H4 H3 155.7 . . . no C3 H4 C2 163.7 . . . no C2 H4 C4 71.9 . . . no C2 H4 H3 24.1 . . . no C2 H4 O2 133.2 . . . no C2 H4 H4 78.4 . . . no C2 H4 H4 88.7 . . . no C2 H4 N1 105.0 . . . no C2 H4 H3 127.1 . . . no C2 H4 C3 103.2 . . . no C2 H4 H3 137.7 . . . no C2 H4 C2 130.5 . . . no C4 H4 H3 96.0 . . . no C4 H4 O2 61.3 . . . no C4 H4 H4 105.6 . . . no C4 H4 H4 150.7 . . . no C4 H4 N1 33.1 . . . no C4 H4 H3 101.2 . . . no C4 H4 C3 170.5 . . . no C4 H4 H3 137.3 . . . no C4 H4 C2 154.8 . . . no H3 H4 O2 157.3 . . . no H3 H4 H4 70.3 . . . no H3 H4 H4 66.9 . . . no H3 H4 N1 129.0 . . . no H3 H4 H3 122.5 . . . no H3 H4 C3 79.5 . . . no H3 H4 H3 117.6 . . . no H3 H4 C2 107.1 . . . no O2 H4 H4 112.8 . . . no O2 H4 H4 133.7 . . . no O2 H4 N1 28.3 . . . no O2 H4 H3 65.7 . . . no O2 H4 C3 123.1 . . . no O2 H4 H3 83.2 . . . no O2 H4 C2 95.4 . . . no H4 H4 H4 91.2 4_656 4_656 4_656 no H4 H4 N1 112.3 4_656 4_656 4_656 no H4 H4 H3 52.3 4_656 4_656 4_656 no H4 H4 C3 80.8 4_656 4_656 4_656 no H4 H4 H3 110.0 4_656 4_656 4_656 no H4 H4 C2 91.9 4_656 4_656 4_656 no H4 H4 N1 154.5 4_646 4_646 4_646 no H4 H4 H3 108.0 4_646 4_646 4_646 no H4 H4 C3 20.0 4_646 4_646 4_646 no H4 H4 H3 50.8 4_646 4_646 4_646 no H4 H4 C2 42.6 4_646 4_646 4_646 no N1 H4 H3 81.0 . . . no N1 H4 C3 150.8 . . . no N1 H4 H3 109.0 . . . no N1 H4 C2 123.2 . . . no H3 H4 C3 88.2 4_656 4_656 4_656 no H3 H4 H3 83.1 4_656 4_656 4_656 no H3 H4 C2 75.1 4_656 4_656 4_656 no C3 H4 H3 42.3 4_646 4_646 4_646 no C3 H4 C2 27.7 4_646 4_646 4_646 no H3 H4 C2 18.9 4_646 4_646 4_646 no C5 H5 C6 35.5 . . . no C5 H5 C4 36.1 . . . no C5 H5 H6 59.6 . . . no C5 H5 O3 97.2 . . . no C5 H5 N1 69.0 . . . no C5 H5 H5 153.2 . . . no C5 H5 H5 110.6 . . . no C5 H5 O3 135.2 . . . no C5 H5 O3 98.8 . . . no C6 H5 C4 71.6 . . . no C6 H5 H6 24.1 . . . no C6 H5 O3 132.7 . . . no C6 H5 N1 104.5 . . . no C6 H5 H5 147.3 . . . no C6 H5 H5 122.3 . . . no C6 H5 O3 100.9 . . . no C6 H5 O3 84.0 . . . no C4 H5 H6 95.7 . . . no C4 H5 O3 61.1 . . . no C4 H5 N1 32.9 . . . no C4 H5 H5 127.0 . . . no C4 H5 H5 92.1 . . . no C4 H5 O3 164.8 . . . no C4 H5 O3 111.1 . . . no H6 H5 O3 156.7 . . . no H6 H5 N1 128.6 . . . no H6 H5 H5 128.6 . . . no H6 H5 H5 123.1 . . . no H6 H5 O3 77.5 . . . no H6 H5 O3 74.7 . . . no O3 H5 N1 28.2 . . . no O3 H5 H5 71.5 . . . no O3 H5 H5 63.2 . . . no O3 H5 O3 124.7 . . . no O3 H5 O3 113.0 . . . no N1 H5 H5 97.5 . . . no N1 H5 H5 74.6 . . . no N1 H5 O3 151.1 . . . no N1 H5 O3 115.5 . . . no H5 H5 H5 86.5 4_655 4_655 4_655 no H5 H5 O3 53.7 4_655 4_655 4_655 no H5 H5 O3 108.0 4_655 4_655 4_655 no H5 H5 O3 103.0 4_645 4_645 4_645 no H5 H5 O3 50.2 4_645 4_645 4_645 no O3 H5 O3 80.5 4_655 4_655 4_655 no C6 H6 C5 36.4 . . . no C6 H6 C1 36.5 . . . no C6 H6 H5 60.5 . . . no C6 H6 H7 78.5 . . . no C6 H6 H7 103.8 . . . no C6 H6 O1 66.5 . . . no C6 H6 H2 125.6 . . . no C6 H6 O1 117.6 . . . no C6 H6 H1 136.5 . . . no C5 H6 C1 73.0 . . . no C5 H6 H5 24.1 . . . no C5 H6 H7 114.4 . . . no C5 H6 H7 137.5 . . . no C5 H6 O1 102.9 . . . no C5 H6 H2 111.4 . . . no C5 H6 O1 149.4 . . . no C5 H6 H1 137.1 . . . no C1 H6 H5 97.0 . . . no C1 H6 H7 42.7 . . . no C1 H6 H7 69.2 . . . no C1 H6 O1 30.0 . . . no C1 H6 H2 124.9 . . . no C1 H6 O1 83.3 . . . no C1 H6 H1 115.9 . . . no H5 H6 H7 137.9 . . . no H5 H6 H7 156.7 . . . no H5 H6 O1 127.0 . . . no H5 H6 H2 97.8 . . . no H5 H6 O1 160.7 . . . no H5 H6 H1 125.1 . . . no H7 H6 H7 26.8 . . . no H7 H6 O1 15.0 . . . no H7 H6 H2 98.8 . . . no H7 H6 O1 40.9 . . . no H7 H6 H1 78.4 . . . no H7 H6 O1 41.4 2_655 2_655 2_655 no H7 H6 H2 77.0 2_655 2_655 2_655 no H7 H6 O1 14.2 2_655 2_655 2_655 no H7 H6 H1 53.0 2_655 2_655 2_655 no O1 H6 H2 112.8 . . . no O1 H6 O1 55.2 . . . no O1 H6 H1 93.3 . . . no H2 H6 O1 67.0 3_444 3_444 3_444 no H2 H6 H1 27.3 3_444 3_444 3_444 no O1 H6 H1 41.1 2_655 2_655 2_655 no O1 H7 H7 164.0(63) . . . no O1 H7 C1 47.7(21) . . . no O1 H7 O1 161.0(85) . . . no O1 H7 C6 78.8(34) . . . no O1 H7 H6 97.2 . . . no O1 H7 H1 40.0(26) . . . no O1 H7 H6 96.7 . . . no O1 H7 C1 142.9(49) . . . no O1 H7 C2 36.9(29) . . . no O1 H7 C6 114.5(43) . . . no H7 H7 C1 139.8(42) 2_655 2_655 2_655 no H7 H7 O1 5.8(24) 2_655 2_655 2_655 no H7 H7 C6 105.5(34) 2_655 2_655 2_655 no H7 H7 H6 84.1 2_655 2_655 2_655 no H7 H7 H1 132.8(39) 2_655 2_655 2_655 no H7 H7 H6 69.1 2_655 2_655 2_655 no H7 H7 C1 23.8(26) 2_655 2_655 2_655 no H7 H7 C2 155.8(39) 2_655 2_655 2_655 no H7 H7 C6 52.1(28) 2_655 2_655 2_655 no C1 H7 O1 135.3(24) . . . no C1 H7 C6 34.7(9) . . . no C1 H7 H6 57.0 . . . no C1 H7 H1 86.6(12) . . . no C1 H7 H6 136.5 . . . no C1 H7 C1 158.5(31) . . . no C1 H7 C2 20.0(8) . . . no C1 H7 C6 153.2(38) . . . no O1 H7 C6 100.7(18) 2_655 2_655 2_655 no O1 H7 H6 79.0 2_655 2_655 2_655 no O1 H7 H1 135.9(17) 2_655 2_655 2_655 no O1 H7 H6 69.8 2_655 2_655 2_655 no O1 H7 C1 26.3(5) 2_655 2_655 2_655 no O1 H7 C2 152.9(17) 2_655 2_655 2_655 no O1 H7 C6 53.7(9) 2_655 2_655 2_655 no C6 H7 H6 22.7 . . . no C6 H7 H1 118.8(15) . . . no C6 H7 H6 134.3 . . . no C6 H7 C1 124.6(18) . . . no C6 H7 C2 54.1(6) . . . no C6 H7 C6 138.1(27) . . . no H6 H7 H1 135.6 . . . no H6 H7 H6 119.2 . . . no H6 H7 C1 102.0 . . . no H6 H7 C2 76.7 . . . no H6 H7 C6 117.6 . . . no H1 H7 H6 68.7 4_646 4_646 4_646 no H1 H7 C1 109.5(13) 4_646 4_646 4_646 no H1 H7 C2 71.1(8) 4_646 4_646 4_646 no H1 H7 C6 82.8(11) 4_646 4_646 4_646 no H6 H7 C1 46.2 2_655 2_655 2_655 no H6 H7 C2 133.6 2_655 2_655 2_655 no H6 H7 C6 18.2 2_655 2_655 2_655 no C1 H7 C2 178.3(30) 2_655 2_655 2_655 no C1 H7 C6 28.6(4) 2_655 2_655 2_655 no C2 H7 C6 151.4(17) . . . no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O1 H7 1.83(3) . 2_655 no O1 H1 1.96(2) . 4_646 no O1 O1 2.477(2) . 2_655 no O1 O4 2.7862(13) . 4_646 no H7 H7 1.17(5) . 2_655 no #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? # -- ENTER TORSION ANGLES HERE, ONE PER LINE -- # e.g. C1 C2 C3 C4 52.8(1) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_bond_atom_site_label_D _geom_bond_atom_site_label_H _geom_contact_atom_site_label_A _geom_bond_distance_DH _geom_contact_distance_HA _geom_contact_distance_DA _geom_angle_DHA _geom_contact_site_symmetry_A 'O1' 'H7' 'O1' '0.68' '1.83' '2.477(2)' '161.0' '2_655' 'O4' 'H1' 'O1' '0.84(2)' '1.96(2)' '2.7862(13)' '169.4(16)' '4_656' 'O4' 'H2' 'O3' '0.80' '2.07' '2.855(2)' '164.5' '2_756' #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================