# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_C20H23O6P.CH3CN.H2O _database_code_depnum_ccdc_archive 'CCDC 891211' #TrackingRef '12510_web_deposit_cif_file_0_YoshiakiNishibayashi_1341913673.CIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C22 H28 N O7 P' _chemical_formula_moiety 'C22 H28 N O7 P' _chemical_formula_weight 449.44 _chemical_absolute_configuration ad #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,-Z #------------------------------------------------------------------------------ _cell_length_a 11.8192(5) _cell_length_b 7.6891(4) _cell_length_c 12.4699(5) _cell_angle_alpha 90.0000 _cell_angle_beta 101.0259(12) _cell_angle_gamma 90.0000 _cell_volume 1112.32(8) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9727 _cell_measurement_theta_min 3.13 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 183 #------------------------------------------------------------------------------ _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.342 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 476.00 _exptl_absorpt_coefficient_mu 0.167 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.768 _exptl_absorpt_correction_T_max 0.983 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 183 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 10874 _diffrn_reflns_av_R_equivalents 0.0283 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 0 _diffrn_standards_interval_count . #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4844 _reflns_number_gt 4441 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0352 _refine_ls_wR_factor_ref 0.0653 _refine_ls_hydrogen_treatment mixed _refine_ls_number_reflns 4844 _refine_ls_number_parameters 321 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[3.5400\s(Fo^2^)]/(4Fo^2^)' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.504 _refine_diff_density_min -0.544 _refine_ls_extinction_method none _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2111 Friedel Pairs' _refine_ls_abs_structure_Flack 0.00(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group P(1) P 0.47042(3) 0.66147(8) 0.87227(3) 0.02124(11) Uani 1.0 2 d . . . O(1) O 0.20660(10) 0.58876(17) 0.80348(9) 0.0315(4) Uani 1.0 2 d . . . O(2) O 0.07231(11) 0.1858(3) 0.33582(9) 0.0447(5) Uani 1.0 2 d . . . O(3) O 0.84200(11) 0.12764(19) 0.75873(10) 0.0388(4) Uani 1.0 2 d . . . O(4) O 0.59686(10) 0.68595(19) 0.85909(10) 0.0307(4) Uani 1.0 2 d . . . O(5) O 0.42106(10) 0.83935(17) 0.90136(9) 0.0286(4) Uani 1.0 2 d . . . O(6) O 0.45392(10) 0.52037(18) 0.94998(8) 0.0279(4) Uani 1.0 2 d . . . O(7) O 0.27388(16) 0.2982(3) 0.96932(11) 0.0455(5) Uani 1.0 2 d . . . N(1) N 0.03563(17) 0.3431(4) 0.96248(15) 0.0688(8) Uani 1.0 2 d . . . C(1) C 0.38634(14) 0.6175(3) 0.73585(11) 0.0217(5) Uani 1.0 2 d . . . C(2) C 0.26054(13) 0.6620(3) 0.74355(11) 0.0255(5) Uani 1.0 2 d . . . C(3) C 0.21832(17) 0.8096(3) 0.66674(15) 0.0380(6) Uani 1.0 2 d . . . C(4) C 0.32674(16) 0.8954(3) 0.64457(14) 0.0332(6) Uani 1.0 2 d . . . C(5) C 0.41382(15) 0.7469(3) 0.64955(12) 0.0262(5) Uani 1.0 2 d . . . C(6) C 0.39257(14) 0.4186(3) 0.71033(12) 0.0204(5) Uani 1.0 2 d . . . C(7) C 0.30911(14) 0.3656(3) 0.60483(12) 0.0227(5) Uani 1.0 2 d . . . C(8) C 0.20007(15) 0.3064(3) 0.61236(13) 0.0315(6) Uani 1.0 2 d . . . C(9) C 0.12308(16) 0.2498(3) 0.52126(13) 0.0371(6) Uani 1.0 2 d . . . C(10) C 0.15411(15) 0.2502(3) 0.41920(13) 0.0305(5) Uani 1.0 2 d . . . C(11) C 0.26158(15) 0.3080(3) 0.40983(12) 0.0280(5) Uani 1.0 2 d . . . C(12) C 0.33818(15) 0.3645(3) 0.50174(12) 0.0259(5) Uani 1.0 2 d . . . C(13) C 0.09517(17) 0.1937(3) 0.22800(12) 0.0420(6) Uani 1.0 2 d . . . C(14) C 0.51357(13) 0.3469(3) 0.71708(11) 0.0211(5) Uani 1.0 2 d . . . C(15) C 0.59275(14) 0.4105(3) 0.65738(12) 0.0256(5) Uani 1.0 2 d . . . C(16) C 0.70250(15) 0.3396(3) 0.66748(12) 0.0266(5) Uani 1.0 2 d . . . C(17) C 0.73503(14) 0.2042(3) 0.73875(12) 0.0285(5) Uani 1.0 2 d . . . C(18) C 0.65719(15) 0.1375(3) 0.79861(13) 0.0315(5) Uani 1.0 2 d . . . C(19) C 0.54922(14) 0.2097(3) 0.78783(12) 0.0259(5) Uani 1.0 2 d . . . C(20) C 0.92140(16) 0.1810(4) 0.69185(15) 0.0471(7) Uani 1.0 2 d . . . C(21) C -0.0526(2) 0.3598(4) 0.98120(15) 0.0479(7) Uani 1.0 2 d . . . C(22) C -0.1666(2) 0.3850(4) 1.00649(17) 0.0545(8) Uani 1.0 2 d . . . H(1) H 0.6388(19) 0.701(4) 0.9115(17) 0.052(8) Uiso 1.0 2 d . . . H(2) H 0.456(2) 0.885(4) 0.9560(18) 0.070(9) Uiso 1.0 2 d . . . H(3) H 0.1723 0.7641 0.5998 0.0451 Uiso 1.0 2 calc R . . H(4) H 0.1722 0.8896 0.7006 0.0448 Uiso 1.0 2 calc R . . H(5) H 0.3125 0.9508 0.5734 0.0393 Uiso 1.0 2 calc R . . H(6) H 0.3539 0.9814 0.7005 0.0394 Uiso 1.0 2 calc R . . H(7) H 0.4922 0.7893 0.6709 0.0315 Uiso 1.0 2 calc R . . H(8) H 0.4049 0.6900 0.5790 0.0311 Uiso 1.0 2 calc R . . H(9) H 0.3631 0.3604 0.7693 0.0239 Uiso 1.0 2 calc R . . H(10) H 0.1782 0.3078 0.6802 0.0381 Uiso 1.0 2 calc R . . H(11) H 0.0507 0.2097 0.5285 0.0442 Uiso 1.0 2 calc R . . H(12) H 0.2831 0.3100 0.3419 0.0339 Uiso 1.0 2 calc R . . H(13) H 0.4113 0.4022 0.4951 0.0304 Uiso 1.0 2 calc R . . H(14) H 0.0294 0.1515 0.1772 0.0478 Uiso 1.0 2 calc R . . H(15) H 0.1610 0.1230 0.2235 0.0486 Uiso 1.0 2 calc R . . H(16) H 0.1105 0.3119 0.2105 0.0487 Uiso 1.0 2 calc R . . H(17) H 0.5716 0.5037 0.6103 0.0304 Uiso 1.0 2 calc R . . H(18) H 0.7538 0.3829 0.6261 0.0331 Uiso 1.0 2 calc R . . H(19) H 0.6783 0.0446 0.8460 0.0380 Uiso 1.0 2 calc R . . H(20) H 0.4981 0.1658 0.8293 0.0318 Uiso 1.0 2 calc R . . H(21) H 0.9393 0.3019 0.7049 0.0581 Uiso 1.0 2 calc R . . H(22) H 0.8870 0.1644 0.6164 0.0582 Uiso 1.0 2 calc R . . H(23) H 0.9909 0.1136 0.7092 0.0580 Uiso 1.0 2 calc R . . H(24) H -0.1663 0.4856 1.0521 0.0676 Uiso 1.0 2 calc R . . H(25) H -0.1868 0.2842 1.0442 0.0676 Uiso 1.0 2 calc R . . H(26) H -0.2220 0.4008 0.9401 0.0671 Uiso 1.0 2 calc R . . H(27) H 0.303(3) 0.387(6) 0.944(3) 0.134(15) Uiso 1.0 2 d . . . H(28) H 0.209(3) 0.315(5) 0.966(2) 0.083(11) Uiso 1.0 2 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 P(1) 0.0228(3) 0.0224(3) 0.01764(18) -0.0007(2) 0.00161(14) -0.00032(19) O(1) 0.0280(7) 0.0366(9) 0.0315(6) 0.0007(6) 0.0097(6) -0.0003(6) O(2) 0.0356(8) 0.0666(12) 0.0286(6) -0.0122(8) -0.0018(5) -0.0125(7) O(3) 0.0285(7) 0.0409(10) 0.0486(7) 0.0080(7) 0.0116(6) 0.0092(7) O(4) 0.0237(7) 0.0396(9) 0.0277(6) -0.0045(7) 0.0023(5) -0.0067(7) O(5) 0.0322(8) 0.0258(8) 0.0250(6) 0.0004(6) -0.0017(5) -0.0065(6) O(6) 0.0307(7) 0.0316(8) 0.0197(6) -0.0028(6) 0.0005(5) 0.0040(6) O(7) 0.0319(10) 0.0534(12) 0.0474(9) -0.0064(9) -0.0020(7) 0.0203(8) N(1) 0.0467(14) 0.099(2) 0.0611(12) 0.0085(14) 0.0113(10) 0.0297(13) C(1) 0.0225(9) 0.0237(11) 0.0180(7) 0.0006(7) 0.0015(6) 0.0002(7) C(2) 0.0269(9) 0.0260(10) 0.0215(7) 0.0010(10) -0.0005(6) -0.0056(9) C(3) 0.0355(12) 0.0358(13) 0.0395(11) 0.0091(10) -0.0004(8) 0.0061(9) C(4) 0.0440(12) 0.0267(12) 0.0276(9) 0.0050(9) 0.0036(8) 0.0044(8) C(5) 0.0330(11) 0.0253(10) 0.0196(8) -0.0030(8) 0.0032(7) 0.0021(7) C(6) 0.0245(9) 0.0196(9) 0.0179(8) -0.0029(7) 0.0060(6) -0.0001(7) C(7) 0.0256(9) 0.0210(10) 0.0209(8) -0.0007(8) 0.0032(6) -0.0029(7) C(8) 0.0303(11) 0.0407(13) 0.0252(9) -0.0064(10) 0.0095(7) -0.0058(8) C(9) 0.0266(11) 0.0545(14) 0.0308(9) -0.0097(10) 0.0074(7) -0.0096(9) C(10) 0.0298(11) 0.0329(11) 0.0264(9) 0.0012(9) -0.0008(7) -0.0050(8) C(11) 0.0324(11) 0.0313(11) 0.0206(8) 0.0003(9) 0.0058(7) -0.0046(8) C(12) 0.0256(10) 0.0277(11) 0.0246(8) -0.0024(8) 0.0056(7) -0.0011(8) C(13) 0.0521(13) 0.0430(15) 0.0253(9) -0.0021(11) -0.0069(8) -0.0054(9) C(14) 0.0230(9) 0.0218(10) 0.0181(7) -0.0029(8) 0.0027(6) -0.0031(7) C(15) 0.0323(11) 0.0233(10) 0.0208(8) -0.0005(8) 0.0041(7) 0.0045(7) C(16) 0.0278(10) 0.0283(11) 0.0258(8) -0.0012(8) 0.0103(7) 0.0013(8) C(17) 0.0252(10) 0.0308(13) 0.0285(8) 0.0030(8) 0.0029(7) -0.0029(8) C(18) 0.0345(11) 0.0285(12) 0.0316(9) 0.0049(9) 0.0064(7) 0.0099(9) C(19) 0.0285(10) 0.0270(12) 0.0235(8) -0.0032(8) 0.0081(7) 0.0024(7) C(20) 0.0304(11) 0.0499(15) 0.0648(13) 0.0099(11) 0.0188(9) 0.0067(12) C(21) 0.0495(14) 0.0561(17) 0.0361(11) -0.0010(13) 0.0029(10) 0.0186(11) C(22) 0.0564(16) 0.0595(18) 0.0517(13) 0.0015(13) 0.0209(11) 0.0073(13) #============================================================================== _computing_data_collection 'RAPID AUTO' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution SIR97 _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 P(1) O(4) 1.5459(13) yes . . P(1) O(5) 1.5568(15) yes . . P(1) O(6) 1.4921(14) yes . . P(1) C(1) 1.8300(14) yes . . O(1) C(2) 1.210(3) yes . . O(2) C(10) 1.370(2) yes . . O(2) C(13) 1.422(2) yes . . O(3) C(17) 1.374(3) yes . . O(3) C(20) 1.430(3) yes . . N(1) C(21) 1.119(4) yes . . C(1) C(2) 1.546(3) yes . . C(1) C(5) 1.545(3) yes . . C(1) C(6) 1.567(3) yes . . C(2) C(3) 1.508(3) yes . . C(3) C(4) 1.513(3) yes . . C(4) C(5) 1.530(3) yes . . C(6) C(7) 1.541(2) yes . . C(6) C(14) 1.520(3) yes . . C(7) C(8) 1.387(3) yes . . C(7) C(12) 1.393(3) yes . . C(8) C(9) 1.383(3) yes . . C(9) C(10) 1.390(3) yes . . C(10) C(11) 1.372(3) yes . . C(11) C(12) 1.387(2) yes . . C(14) C(15) 1.391(3) yes . . C(14) C(19) 1.388(3) yes . . C(15) C(16) 1.390(3) yes . . C(16) C(17) 1.375(3) yes . . C(17) C(18) 1.389(3) yes . . C(18) C(19) 1.375(3) yes . . C(21) C(22) 1.454(4) yes . . O(4) H(1) 0.750(19) no . . O(5) H(2) 0.81(3) no . . O(7) H(27) 0.85(5) no . . O(7) H(28) 0.77(4) no . . C(3) H(3) 0.970 no . . C(3) H(4) 0.970 no . . C(4) H(5) 0.970 no . . C(4) H(6) 0.970 no . . C(5) H(7) 0.970 no . . C(5) H(8) 0.970 no . . C(6) H(9) 0.980 no . . C(8) H(10) 0.930 no . . C(9) H(11) 0.930 no . . C(11) H(12) 0.930 no . . C(12) H(13) 0.930 no . . C(13) H(14) 0.960 no . . C(13) H(15) 0.960 no . . C(13) H(16) 0.960 no . . C(15) H(17) 0.930 no . . C(16) H(18) 0.930 no . . C(18) H(19) 0.930 no . . C(19) H(20) 0.930 no . . C(20) H(21) 0.960 no . . C(20) H(22) 0.960 no . . C(20) H(23) 0.960 no . . C(22) H(24) 0.960 no . . C(22) H(25) 0.960 no . . C(22) H(26) 0.960 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O(4) P(1) O(5) 109.32(8) yes . . . O(4) P(1) O(6) 114.00(8) yes . . . O(4) P(1) C(1) 106.73(8) yes . . . O(5) P(1) O(6) 112.71(8) yes . . . O(5) P(1) C(1) 102.58(7) yes . . . O(6) P(1) C(1) 110.75(8) yes . . . C(10) O(2) C(13) 117.91(15) yes . . . C(17) O(3) C(20) 117.08(15) yes . . . P(1) C(1) C(2) 105.02(10) yes . . . P(1) C(1) C(5) 112.30(11) yes . . . P(1) C(1) C(6) 109.32(10) yes . . . C(2) C(1) C(5) 103.51(13) yes . . . C(2) C(1) C(6) 108.14(14) yes . . . C(5) C(1) C(6) 117.58(14) yes . . . O(1) C(2) C(1) 124.20(16) yes . . . O(1) C(2) C(3) 126.39(16) yes . . . C(1) C(2) C(3) 109.41(15) yes . . . C(2) C(3) C(4) 104.79(15) yes . . . C(3) C(4) C(5) 104.73(16) yes . . . C(1) C(5) C(4) 106.22(15) yes . . . C(1) C(6) C(7) 112.61(13) yes . . . C(1) C(6) C(14) 115.02(14) yes . . . C(7) C(6) C(14) 113.16(14) yes . . . C(6) C(7) C(8) 118.72(15) yes . . . C(6) C(7) C(12) 123.99(15) yes . . . C(8) C(7) C(12) 117.20(14) yes . . . C(7) C(8) C(9) 121.44(17) yes . . . C(8) C(9) C(10) 120.26(18) yes . . . O(2) C(10) C(9) 115.00(17) yes . . . O(2) C(10) C(11) 125.67(16) yes . . . C(9) C(10) C(11) 119.30(15) yes . . . C(10) C(11) C(12) 119.98(16) yes . . . C(7) C(12) C(11) 121.82(17) yes . . . C(6) C(14) C(15) 124.41(15) yes . . . C(6) C(14) C(19) 118.61(15) yes . . . C(15) C(14) C(19) 116.97(15) yes . . . C(14) C(15) C(16) 121.68(16) yes . . . C(15) C(16) C(17) 119.75(17) yes . . . O(3) C(17) C(16) 125.15(17) yes . . . O(3) C(17) C(18) 115.18(15) yes . . . C(16) C(17) C(18) 119.66(17) yes . . . C(17) C(18) C(19) 119.75(17) yes . . . C(14) C(19) C(18) 122.18(17) yes . . . N(1) C(21) C(22) 178.9(3) yes . . . P(1) O(4) H(1) 114.7(18) no . . . P(1) O(5) H(2) 115(2) no . . . H(27) O(7) H(28) 108(4) no . . . C(2) C(3) H(3) 109.730 no . . . C(2) C(3) H(4) 110.251 no . . . C(4) C(3) H(3) 110.846 no . . . C(4) C(3) H(4) 111.656 no . . . H(3) C(3) H(4) 109.479 no . . . C(3) C(4) H(5) 110.738 no . . . C(3) C(4) H(6) 109.936 no . . . C(5) C(4) H(5) 111.252 no . . . C(5) C(4) H(6) 110.619 no . . . H(5) C(4) H(6) 109.494 no . . . C(1) C(5) H(7) 109.988 no . . . C(1) C(5) H(8) 109.860 no . . . C(4) C(5) H(7) 111.112 no . . . C(4) C(5) H(8) 110.120 no . . . H(7) C(5) H(8) 109.498 no . . . C(1) C(6) H(9) 104.852 no . . . C(7) C(6) H(9) 104.988 no . . . C(14) C(6) H(9) 104.966 no . . . C(7) C(8) H(10) 118.762 no . . . C(9) C(8) H(10) 119.777 no . . . C(8) C(9) H(11) 119.838 no . . . C(10) C(9) H(11) 119.894 no . . . C(10) C(11) H(12) 120.092 no . . . C(12) C(11) H(12) 119.929 no . . . C(7) C(12) H(13) 118.530 no . . . C(11) C(12) H(13) 119.653 no . . . O(2) C(13) H(14) 109.442 no . . . O(2) C(13) H(15) 109.494 no . . . O(2) C(13) H(16) 109.483 no . . . H(14) C(13) H(15) 109.481 no . . . H(14) C(13) H(16) 109.480 no . . . H(15) C(13) H(16) 109.447 no . . . C(14) C(15) H(17) 118.756 no . . . C(16) C(15) H(17) 119.559 no . . . C(15) C(16) H(18) 120.324 no . . . C(17) C(16) H(18) 119.930 no . . . C(17) C(18) H(19) 120.027 no . . . C(19) C(18) H(19) 120.227 no . . . C(14) C(19) H(20) 118.620 no . . . C(18) C(19) H(20) 119.203 no . . . O(3) C(20) H(21) 109.038 no . . . O(3) C(20) H(22) 109.354 no . . . O(3) C(20) H(23) 110.030 no . . . H(21) C(20) H(22) 109.483 no . . . H(21) C(20) H(23) 109.480 no . . . H(22) C(20) H(23) 109.441 no . . . C(21) C(22) H(24) 109.704 no . . . C(21) C(22) H(25) 109.055 no . . . C(21) C(22) H(26) 109.737 no . . . H(24) C(22) H(25) 109.441 no . . . H(24) C(22) H(26) 109.442 no . . . H(25) C(22) H(26) 109.447 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 _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O(4) P(1) C(1) C(2) -159.37(9) no . . . . O(4) P(1) C(1) C(5) -47.57(12) no . . . . O(4) P(1) C(1) C(6) 84.80(11) no . . . . O(5) P(1) C(1) C(2) -44.48(11) no . . . . O(5) P(1) C(1) C(5) 67.33(11) no . . . . O(5) P(1) C(1) C(6) -160.30(9) no . . . . O(6) P(1) C(1) C(2) 76.03(11) no . . . . O(6) P(1) C(1) C(5) -172.17(9) no . . . . O(6) P(1) C(1) C(6) -39.80(12) no . . . . C(13) O(2) C(10) C(9) 175.68(16) no . . . . C(13) O(2) C(10) C(11) -6.3(3) no . . . . C(20) O(3) C(17) C(16) -6.8(3) no . . . . C(20) O(3) C(17) C(18) 174.39(14) no . . . . P(1) C(1) C(2) O(1) -61.82(19) no . . . . P(1) C(1) C(2) C(3) 117.48(10) no . . . . P(1) C(1) C(5) C(4) -92.29(12) no . . . . P(1) C(1) C(6) C(7) 171.08(10) no . . . . P(1) C(1) C(6) C(14) -57.27(15) no . . . . C(2) C(1) C(5) C(4) 20.45(14) no . . . . C(5) C(1) C(2) O(1) -179.75(15) no . . . . C(5) C(1) C(2) C(3) -0.45(16) no . . . . C(2) C(1) C(6) C(7) 57.26(15) no . . . . C(2) C(1) C(6) C(14) -171.08(10) no . . . . C(6) C(1) C(2) O(1) 54.82(18) no . . . . C(6) C(1) C(2) C(3) -125.88(12) no . . . . C(5) C(1) C(6) C(7) -59.39(18) no . . . . C(5) C(1) C(6) C(14) 72.27(16) no . . . . C(6) C(1) C(5) C(4) 139.58(12) no . . . . O(1) C(2) C(3) C(4) 159.48(16) no . . . . C(1) C(2) C(3) C(4) -19.80(18) no . . . . C(2) C(3) C(4) C(5) 32.26(17) no . . . . C(3) C(4) C(5) C(1) -33.19(15) no . . . . C(1) C(6) C(7) C(8) -92.93(17) no . . . . C(1) C(6) C(7) C(12) 90.59(19) no . . . . C(1) C(6) C(14) C(15) -56.67(18) no . . . . C(1) C(6) C(14) C(19) 122.77(14) no . . . . C(7) C(6) C(14) C(15) 74.72(19) no . . . . C(7) C(6) C(14) C(19) -105.84(15) no . . . . C(14) C(6) C(7) C(8) 134.49(15) no . . . . C(14) C(6) C(7) C(12) -42.0(3) no . . . . C(6) C(7) C(8) C(9) -177.16(15) no . . . . C(6) C(7) C(12) C(11) 176.99(15) no . . . . C(8) C(7) C(12) C(11) 0.5(3) no . . . . C(12) C(7) C(8) C(9) -0.4(3) no . . . . C(7) C(8) C(9) C(10) 0.4(3) no . . . . C(8) C(9) C(10) O(2) 177.89(18) no . . . . C(8) C(9) C(10) C(11) -0.3(3) no . . . . O(2) C(10) C(11) C(12) -177.66(17) no . . . . C(9) C(10) C(11) C(12) 0.3(3) no . . . . C(10) C(11) C(12) C(7) -0.4(3) no . . . . C(6) C(14) C(15) C(16) 179.77(13) no . . . . C(6) C(14) C(19) C(18) 179.94(13) no . . . . C(15) C(14) C(19) C(18) -0.6(3) no . . . . C(19) C(14) C(15) C(16) 0.3(3) no . . . . C(14) C(15) C(16) C(17) -0.6(3) no . . . . C(15) C(16) C(17) O(3) -177.56(14) no . . . . C(15) C(16) C(17) C(18) 1.1(3) no . . . . O(3) C(17) C(18) C(19) 177.45(13) no . . . . C(16) C(17) C(18) C(19) -1.4(3) no . . . . C(17) C(18) C(19) C(14) 1.1(3) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 P(1) O(1) 3.1222(12) no . . P(1) C(4) 3.5123(18) no . . P(1) C(14) 3.1988(18) no . . O(1) O(5) 3.2317(17) no . . O(1) O(6) 3.1805(16) no . . O(1) C(4) 3.546(3) no . . O(1) C(6) 2.978(3) no . . O(1) C(7) 3.420(2) no . . O(1) C(8) 3.214(3) no . . O(4) C(5) 3.0928(19) no . . O(4) C(6) 3.433(2) no . . O(4) C(14) 3.199(3) no . . O(4) C(15) 3.282(3) no . . O(5) C(2) 2.8114(19) no . . O(5) C(3) 3.416(2) no . . O(5) C(4) 3.212(2) no . . O(5) C(5) 3.205(2) no . . O(6) C(2) 3.2841(18) no . . O(6) C(6) 3.0397(18) no . . O(6) C(14) 3.3902(19) no . . O(6) C(19) 3.454(3) no . . C(1) C(8) 3.412(3) no . . C(1) C(12) 3.464(3) no . . C(1) C(15) 3.218(3) no . . C(2) C(7) 2.983(3) no . . C(2) C(8) 3.196(3) no . . C(5) C(7) 3.190(3) no . . C(5) C(12) 3.495(3) no . . C(5) C(14) 3.344(3) no . . C(5) C(15) 3.331(3) no . . C(7) C(10) 2.807(3) no . . C(7) C(15) 3.309(3) no . . C(7) C(19) 3.496(2) no . . C(8) C(11) 2.758(3) no . . C(9) C(12) 2.745(3) no . . C(11) C(13) 2.842(3) no . . C(12) C(14) 3.065(2) no . . C(12) C(15) 3.273(3) no . . C(14) C(17) 2.803(3) no . . C(15) C(18) 2.752(3) no . . C(16) C(19) 2.751(3) no . . C(16) C(20) 2.823(3) no . . P(1) O(6) 3.5454(14) no . 2_657 P(1) O(7) 3.4435(17) no . 2_657 O(1) O(2) 3.5001(17) no . 2_556 O(1) O(7) 3.045(2) no . . O(1) C(22) 3.384(3) no . 2_557 O(2) O(1) 3.5001(17) no . 2_546 O(2) C(3) 3.559(3) no . 2_546 O(3) N(1) 3.495(3) no . 1_655 O(3) C(11) 3.312(3) no . 2_646 O(3) C(13) 3.416(3) no . 2_646 O(3) C(21) 3.334(3) no . 1_655 O(4) O(7) 2.5312(19) no . 2_657 O(5) O(6) 2.5514(16) no . 2_657 O(5) C(22) 3.437(3) no . 2_557 O(6) P(1) 3.5454(14) no . 2_647 O(6) O(5) 2.5514(16) no . 2_647 O(6) O(7) 2.775(3) no . . O(6) C(19) 3.586(2) no . 2_657 O(7) P(1) 3.4435(17) no . 2_647 O(7) O(1) 3.045(2) no . . O(7) O(4) 2.5312(19) no . 2_647 O(7) O(6) 2.775(3) no . . O(7) N(1) 2.822(3) no . . O(7) C(22) 3.456(3) no . 2_547 N(1) O(3) 3.495(3) no . 1_455 N(1) O(7) 2.822(3) no . . N(1) C(13) 3.448(3) no . 1_556 C(3) O(2) 3.559(3) no . 2_556 C(4) C(8) 3.487(3) no . 1_565 C(8) C(4) 3.487(3) no . 1_545 C(9) C(20) 3.525(3) no . 1_455 C(11) O(3) 3.312(3) no . 2_656 C(11) C(17) 3.570(3) no . 2_656 C(13) O(3) 3.416(3) no . 2_656 C(13) N(1) 3.448(3) no . 1_554 C(13) C(21) 3.478(3) no . 1_554 C(17) C(11) 3.570(3) no . 2_646 C(17) C(22) 3.598(3) no . 1_655 C(18) C(22) 3.551(3) no . 1_655 C(19) O(6) 3.586(2) no . 2_647 C(20) C(9) 3.525(3) no . 1_655 C(21) O(3) 3.334(3) no . 1_455 C(21) C(13) 3.478(3) no . 1_556 C(22) O(1) 3.384(3) no . 2_547 C(22) O(5) 3.437(3) no . 2_547 C(22) O(7) 3.456(3) no . 2_557 C(22) C(17) 3.598(3) no . 1_455 C(22) C(18) 3.551(3) no . 1_455 P(1) H(6) 3.3778 no . . P(1) H(7) 2.7538 no . . P(1) H(8) 3.5968 no . . P(1) H(9) 2.8274 no . . O(1) H(3) 2.8347 no . . O(1) H(4) 2.6386 no . . O(1) H(9) 2.6437 no . . O(1) H(10) 2.6361 no . . O(2) H(11) 2.4713 no . . O(2) H(12) 2.6551 no . . O(3) H(18) 2.6489 no . . O(3) H(19) 2.4781 no . . O(4) H(2) 2.71(3) no . . O(4) H(7) 2.5607 no . . O(4) H(17) 3.3646 no . . O(5) H(1) 2.77(3) no . . O(5) H(4) 3.5000 no . . O(5) H(6) 2.7088 no . . O(5) H(7) 3.1679 no . . O(6) H(1) 2.71(3) no . . O(6) H(2) 2.81(3) no . . O(6) H(9) 2.6108 no . . O(6) H(20) 3.2053 no . . N(1) H(24) 3.0276 no . . N(1) H(25) 3.0296 no . . N(1) H(26) 3.0370 no . . C(1) H(1) 3.41(2) no . . C(1) H(2) 3.40(3) no . . C(1) H(3) 2.9844 no . . C(1) H(4) 3.2478 no . . C(1) H(5) 3.2798 no . . C(1) H(6) 2.8470 no . . C(1) H(10) 3.3990 no . . C(1) H(13) 3.4898 no . . C(1) H(17) 3.0528 no . . C(2) H(5) 3.2112 no . . C(2) H(6) 2.7865 no . . C(2) H(7) 3.1975 no . . C(2) H(8) 2.9162 no . . C(2) H(9) 2.6080 no . . C(2) H(10) 2.9488 no . . C(3) H(7) 3.2312 no . . C(3) H(8) 2.7975 no . . C(5) H(3) 2.8064 no . . C(5) H(4) 3.2337 no . . C(5) H(9) 3.4302 no . . C(5) H(13) 3.2733 no . . C(5) H(17) 2.7499 no . . C(6) H(7) 3.1583 no . . C(6) H(8) 2.6735 no . . C(6) H(10) 2.6310 no . . C(6) H(13) 2.7376 no . . C(6) H(17) 2.7329 no . . C(6) H(20) 2.6130 no . . C(7) H(3) 3.4599 no . . C(7) H(8) 2.7832 no . . C(7) H(11) 3.2496 no . . C(7) H(12) 3.2624 no . . C(7) H(17) 3.2673 no . . C(7) H(20) 3.5767 no . . C(8) H(3) 3.5352 no . . C(8) H(9) 2.5048 no . . C(8) H(13) 3.2107 no . . C(9) H(12) 3.2266 no . . C(10) H(10) 3.2421 no . . C(10) H(13) 3.2251 no . . C(10) H(14) 3.1861 no . . C(10) H(15) 2.6447 no . . C(10) H(16) 2.5985 no . . C(11) H(11) 3.2227 no . . C(11) H(15) 2.7890 no . . C(11) H(16) 2.7700 no . . C(12) H(8) 2.7429 no . . C(12) H(9) 3.2931 no . . C(12) H(10) 3.2130 no . . C(12) H(17) 3.0267 no . . C(13) H(12) 2.5576 no . . C(14) H(7) 3.4512 no . . C(14) H(8) 3.2752 no . . C(14) H(13) 2.8326 no . . C(14) H(18) 3.2646 no . . C(14) H(19) 3.2526 no . . C(15) H(7) 3.1628 no . . C(15) H(8) 3.1106 no . . C(15) H(9) 3.3032 no . . C(15) H(13) 2.6530 no . . C(15) H(20) 3.2096 no . . C(16) H(19) 3.2285 no . . C(16) H(21) 2.7626 no . . C(16) H(22) 2.7397 no . . C(17) H(17) 3.2274 no . . C(17) H(20) 3.2264 no . . C(17) H(21) 2.6376 no . . C(17) H(22) 2.5877 no . . C(17) H(23) 3.1925 no . . C(18) H(18) 3.2299 no . . C(19) H(9) 2.4573 no . . C(19) H(17) 3.2098 no . . C(20) H(18) 2.5272 no . . H(1) H(2) 2.73(4) no . . H(1) H(7) 3.2366 no . . H(2) H(6) 3.2685 no . . H(3) H(5) 2.2644 no . . H(3) H(6) 2.8185 no . . H(3) H(8) 2.8676 no . . H(4) H(5) 2.5481 no . . H(4) H(6) 2.2602 no . . H(5) H(7) 2.5581 no . . H(5) H(8) 2.2779 no . . H(6) H(7) 2.2849 no . . H(6) H(8) 2.8332 no . . H(7) H(17) 2.5582 no . . H(8) H(9) 3.5701 no . . H(8) H(13) 2.4552 no . . H(8) H(17) 2.4067 no . . H(9) H(10) 2.2906 no . . H(9) H(13) 3.5865 no . . H(9) H(20) 2.2109 no . . H(10) H(11) 2.3078 no . . H(12) H(13) 2.3115 no . . H(12) H(14) 3.5118 no . . H(12) H(15) 2.3477 no . . H(12) H(16) 2.3597 no . . H(13) H(17) 2.2851 no . . H(17) H(18) 2.3189 no . . H(18) H(21) 2.3100 no . . H(18) H(22) 2.3215 no . . H(18) H(23) 3.4791 no . . H(19) H(20) 2.2966 no . . P(1) H(2) 3.02(3) no . 2_647 P(1) H(27) 3.14(5) no . . O(1) H(14) 2.8860 no . 2_556 O(1) H(25) 2.4676 no . 2_557 O(1) H(27) 2.45(4) no . . O(1) H(28) 2.92(3) no . . O(2) H(3) 3.2013 no . 2_546 O(2) H(4) 3.2424 no . 2_546 O(2) H(18) 3.0824 no . 2_646 O(2) H(21) 2.9943 no . 2_646 O(2) H(23) 3.3959 no . 2_656 O(3) H(12) 3.0027 no . 2_646 O(3) H(16) 2.5051 no . 2_646 O(3) H(26) 3.2797 no . 1_655 O(4) H(2) 3.41(3) no . 2_647 O(4) H(12) 3.2503 no . 2_656 O(4) H(15) 3.2575 no . 2_656 O(4) H(19) 2.9358 no . 1_565 O(4) H(26) 3.0955 no . 1_655 O(4) H(27) 2.96(4) no . 2_657 O(4) H(28) 3.01(3) no . 2_657 O(5) H(20) 2.8724 no . 1_565 O(5) H(20) 3.5706 no . 2_657 O(5) H(24) 3.3669 no . 2_557 O(5) H(25) 3.0045 no . 2_557 O(5) H(26) 3.3829 no . 2_557 O(5) H(27) 3.48(4) no . 2_657 O(6) H(1) 3.31(3) no . 2_647 O(6) H(2) 1.76(3) no . 2_647 O(6) H(19) 3.2357 no . 2_657 O(6) H(20) 2.9244 no . 2_657 O(6) H(27) 2.05(4) no . . O(6) H(28) 3.34(4) no . . O(7) H(1) 1.80(2) no . 2_647 O(7) H(2) 3.22(3) no . 2_647 O(7) H(9) 2.9271 no . . O(7) H(10) 3.5675 no . . O(7) H(19) 2.9522 no . 2_657 O(7) H(20) 3.5893 no . . O(7) H(24) 2.7085 no . 2_547 O(7) H(26) 3.3543 no . 2_547 N(1) H(14) 3.0695 no . 1_556 N(1) H(14) 2.9560 no . 2_556 N(1) H(16) 3.0589 no . 1_556 N(1) H(21) 3.2115 no . 1_455 N(1) H(23) 3.5680 no . 1_455 N(1) H(24) 3.1751 no . 2_547 N(1) H(27) 3.23(4) no . . N(1) H(28) 2.05(4) no . . C(1) H(27) 3.44(4) no . . C(2) H(25) 3.0868 no . 2_557 C(2) H(27) 3.24(4) no . . C(4) H(18) 3.3281 no . 2_656 C(4) H(20) 3.4564 no . 1_565 C(5) H(12) 3.5965 no . 2_656 C(5) H(13) 3.2215 no . 2_656 C(6) H(6) 3.3917 no . 1_545 C(6) H(27) 3.29(4) no . . C(7) H(5) 3.2143 no . 1_545 C(7) H(6) 3.1917 no . 1_545 C(8) H(4) 3.4246 no . 1_545 C(8) H(5) 3.1184 no . 1_545 C(8) H(6) 3.1610 no . 1_545 C(8) H(21) 3.4925 no . 1_455 C(8) H(23) 3.3030 no . 1_455 C(9) H(3) 3.5300 no . 2_546 C(9) H(4) 3.5372 no . 1_545 C(9) H(5) 3.1879 no . 1_545 C(9) H(21) 3.4684 no . 1_455 C(9) H(22) 3.3002 no . 1_455 C(9) H(23) 3.2295 no . 1_455 C(10) H(5) 3.3351 no . 1_545 C(10) H(18) 3.1167 no . 2_646 C(10) H(22) 3.2392 no . 2_656 C(10) H(23) 3.5013 no . 2_656 C(11) H(5) 3.4053 no . 1_545 C(11) H(7) 3.2595 no . 2_646 C(11) H(17) 3.1009 no . 2_646 C(11) H(18) 3.2995 no . 2_646 C(11) H(22) 3.2369 no . 2_656 C(12) H(5) 3.3333 no . 1_545 C(12) H(7) 3.2620 no . 2_646 C(12) H(17) 3.3697 no . 2_646 C(13) H(18) 3.3114 no . 2_646 C(13) H(21) 3.1736 no . 2_646 C(13) H(23) 3.5184 no . 2_656 C(13) H(26) 3.5937 no . 2_546 C(14) H(6) 3.3697 no . 1_545 C(15) H(5) 3.2959 no . 2_646 C(15) H(8) 3.4054 no . 2_646 C(15) H(12) 3.4036 no . 2_656 C(15) H(15) 3.4190 no . 2_656 C(16) H(5) 3.0952 no . 2_646 C(16) H(8) 3.2999 no . 2_646 C(16) H(15) 2.8911 no . 2_656 C(16) H(26) 3.3788 no . 1_655 C(17) H(12) 3.1882 no . 2_646 C(17) H(15) 3.4460 no . 2_656 C(17) H(16) 3.5207 no . 2_646 C(17) H(26) 2.8915 no . 1_655 C(18) H(7) 3.5097 no . 1_545 C(18) H(12) 3.2224 no . 2_646 C(18) H(25) 3.4490 no . 1_655 C(18) H(26) 2.8789 no . 1_655 C(19) H(2) 3.56(3) no . 1_545 C(19) H(2) 3.48(3) no . 2_647 C(19) H(6) 2.9390 no . 1_545 C(19) H(7) 3.5571 no . 1_545 C(19) H(26) 3.3334 no . 1_655 C(20) H(10) 3.2177 no . 1_655 C(20) H(11) 2.7790 no . 1_655 C(20) H(16) 3.1395 no . 2_646 C(21) H(14) 2.9283 no . 1_556 C(21) H(14) 3.0356 no . 2_556 C(21) H(15) 3.3167 no . 2_556 C(21) H(16) 3.1491 no . 1_556 C(21) H(21) 3.4570 no . 1_455 C(21) H(28) 3.15(4) no . . C(22) H(1) 3.40(3) no . 1_455 C(22) H(2) 3.54(3) no . 2_547 C(22) H(14) 3.3520 no . 1_556 C(22) H(15) 3.4134 no . 2_556 C(22) H(19) 3.5793 no . 1_455 C(22) H(28) 3.37(4) no . 2_557 H(1) O(6) 3.31(3) no . 2_657 H(1) O(7) 1.80(2) no . 2_657 H(1) C(22) 3.40(3) no . 1_655 H(1) H(2) 3.25(4) no . 2_647 H(1) H(12) 3.5574 no . 2_656 H(1) H(15) 3.2117 no . 2_656 H(1) H(19) 2.8307 no . 1_565 H(1) H(24) 3.0948 no . 1_655 H(1) H(26) 2.8168 no . 1_655 H(1) H(27) 2.30(5) no . 2_657 H(1) H(28) 2.30(4) no . 2_657 H(2) P(1) 3.02(3) no . 2_657 H(2) O(4) 3.41(3) no . 2_657 H(2) O(6) 1.76(3) no . 2_657 H(2) O(7) 3.22(3) no . 2_657 H(2) C(19) 3.56(3) no . 1_565 H(2) C(19) 3.48(3) no . 2_657 H(2) C(22) 3.54(3) no . 2_557 H(2) H(1) 3.25(4) no . 2_657 H(2) H(19) 3.4119 no . 1_565 H(2) H(20) 2.7722 no . 1_565 H(2) H(20) 3.1248 no . 2_657 H(2) H(24) 3.4950 no . 2_557 H(2) H(25) 3.2784 no . 2_557 H(2) H(26) 3.2756 no . 2_557 H(2) H(27) 2.88(4) no . 2_657 H(3) O(2) 3.2013 no . 2_556 H(3) C(9) 3.5300 no . 2_556 H(3) H(11) 2.8403 no . 2_556 H(3) H(18) 3.2369 no . 2_656 H(3) H(22) 2.7613 no . 2_656 H(4) O(2) 3.2424 no . 2_556 H(4) C(8) 3.4246 no . 1_565 H(4) C(9) 3.5372 no . 1_565 H(4) H(10) 3.2272 no . 1_565 H(4) H(11) 3.3980 no . 1_565 H(4) H(14) 3.5696 no . 2_556 H(4) H(23) 2.7678 no . 1_465 H(4) H(24) 3.1847 no . 2_557 H(4) H(25) 3.2559 no . 2_557 H(5) C(7) 3.2143 no . 1_565 H(5) C(8) 3.1184 no . 1_565 H(5) C(9) 3.1879 no . 1_565 H(5) C(10) 3.3351 no . 1_565 H(5) C(11) 3.4053 no . 1_565 H(5) C(12) 3.3333 no . 1_565 H(5) C(15) 3.2959 no . 2_656 H(5) C(16) 3.0952 no . 2_656 H(5) H(10) 3.5543 no . 1_565 H(5) H(13) 3.5486 no . 2_656 H(5) H(17) 2.9139 no . 2_656 H(5) H(18) 2.5153 no . 2_656 H(6) C(6) 3.3917 no . 1_565 H(6) C(7) 3.1917 no . 1_565 H(6) C(8) 3.1610 no . 1_565 H(6) C(14) 3.3697 no . 1_565 H(6) C(19) 2.9390 no . 1_565 H(6) H(9) 3.0338 no . 1_565 H(6) H(10) 3.2357 no . 1_565 H(6) H(20) 2.5395 no . 1_565 H(7) C(11) 3.2595 no . 2_656 H(7) C(12) 3.2620 no . 2_656 H(7) C(18) 3.5097 no . 1_565 H(7) C(19) 3.5571 no . 1_565 H(7) H(12) 2.6960 no . 2_656 H(7) H(13) 2.6916 no . 2_656 H(7) H(19) 3.4088 no . 1_565 H(7) H(20) 3.4970 no . 1_565 H(8) C(15) 3.4054 no . 2_656 H(8) C(16) 3.2999 no . 2_656 H(8) H(13) 3.0011 no . 2_656 H(8) H(17) 3.4240 no . 2_656 H(8) H(18) 3.2284 no . 2_656 H(9) O(7) 2.9271 no . . H(9) H(6) 3.0338 no . 1_545 H(9) H(27) 2.4225 no . . H(9) H(28) 3.3427 no . . H(10) O(7) 3.5675 no . . H(10) C(20) 3.2177 no . 1_455 H(10) H(4) 3.2272 no . 1_545 H(10) H(5) 3.5543 no . 1_545 H(10) H(6) 3.2357 no . 1_545 H(10) H(21) 2.8996 no . 1_455 H(10) H(22) 3.5566 no . 1_455 H(10) H(23) 2.7510 no . 1_455 H(10) H(27) 3.3888 no . . H(10) H(28) 3.5167 no . . H(11) C(20) 2.7790 no . 1_455 H(11) H(3) 2.8403 no . 2_546 H(11) H(4) 3.3980 no . 1_545 H(11) H(21) 2.8609 no . 1_455 H(11) H(22) 2.4242 no . 1_455 H(11) H(23) 2.5943 no . 1_455 H(12) O(3) 3.0027 no . 2_656 H(12) O(4) 3.2503 no . 2_646 H(12) C(5) 3.5965 no . 2_646 H(12) C(15) 3.4036 no . 2_646 H(12) C(17) 3.1882 no . 2_656 H(12) C(18) 3.2224 no . 2_656 H(12) H(1) 3.5574 no . 2_646 H(12) H(7) 2.6960 no . 2_646 H(12) H(17) 2.9085 no . 2_646 H(12) H(18) 3.3463 no . 2_646 H(12) H(19) 3.0598 no . 2_656 H(12) H(22) 3.4837 no . 2_656 H(13) C(5) 3.2215 no . 2_646 H(13) H(5) 3.5486 no . 2_646 H(13) H(7) 2.6916 no . 2_646 H(13) H(8) 3.0011 no . 2_646 H(13) H(17) 3.3553 no . 2_646 H(14) O(1) 2.8860 no . 2_546 H(14) N(1) 3.0695 no . 1_554 H(14) N(1) 2.9560 no . 2_546 H(14) C(21) 2.9283 no . 1_554 H(14) C(21) 3.0356 no . 2_546 H(14) C(22) 3.3520 no . 1_554 H(14) H(4) 3.5696 no . 2_546 H(14) H(21) 3.0522 no . 2_646 H(14) H(25) 2.9494 no . 1_554 H(14) H(26) 3.5088 no . 2_546 H(15) O(4) 3.2575 no . 2_646 H(15) C(15) 3.4190 no . 2_646 H(15) C(16) 2.8911 no . 2_646 H(15) C(17) 3.4460 no . 2_646 H(15) C(21) 3.3167 no . 2_546 H(15) C(22) 3.4134 no . 2_546 H(15) H(1) 3.2117 no . 2_646 H(15) H(17) 3.5518 no . 2_646 H(15) H(18) 2.6862 no . 2_646 H(15) H(21) 2.9498 no . 2_646 H(15) H(26) 2.8570 no . 2_546 H(16) O(3) 2.5051 no . 2_656 H(16) N(1) 3.0589 no . 1_554 H(16) C(17) 3.5207 no . 2_656 H(16) C(20) 3.1395 no . 2_656 H(16) C(21) 3.1491 no . 1_554 H(16) H(19) 3.2566 no . 2_656 H(16) H(22) 3.4620 no . 2_656 H(16) H(23) 2.8776 no . 2_656 H(16) H(28) 3.4633 no . 1_554 H(17) C(11) 3.1009 no . 2_656 H(17) C(12) 3.3697 no . 2_656 H(17) H(5) 2.9139 no . 2_646 H(17) H(8) 3.4240 no . 2_646 H(17) H(12) 2.9085 no . 2_656 H(17) H(13) 3.3553 no . 2_656 H(17) H(15) 3.5518 no . 2_656 H(18) O(2) 3.0824 no . 2_656 H(18) C(4) 3.3281 no . 2_646 H(18) C(10) 3.1167 no . 2_656 H(18) C(11) 3.2995 no . 2_656 H(18) C(13) 3.3114 no . 2_656 H(18) H(3) 3.2369 no . 2_646 H(18) H(5) 2.5153 no . 2_646 H(18) H(8) 3.2284 no . 2_646 H(18) H(12) 3.3463 no . 2_656 H(18) H(15) 2.6862 no . 2_656 H(19) O(4) 2.9358 no . 1_545 H(19) O(6) 3.2357 no . 2_647 H(19) O(7) 2.9522 no . 2_647 H(19) C(22) 3.5793 no . 1_655 H(19) H(1) 2.8307 no . 1_545 H(19) H(2) 3.4119 no . 1_545 H(19) H(7) 3.4088 no . 1_545 H(19) H(12) 3.0598 no . 2_646 H(19) H(16) 3.2566 no . 2_646 H(19) H(25) 3.2468 no . 1_655 H(19) H(26) 3.1207 no . 1_655 H(19) H(27) 2.8594 no . 2_647 H(19) H(28) 3.0301 no . 2_647 H(20) O(5) 2.8724 no . 1_545 H(20) O(5) 3.5706 no . 2_647 H(20) O(6) 2.9244 no . 2_647 H(20) O(7) 3.5893 no . . H(20) C(4) 3.4564 no . 1_545 H(20) H(2) 2.7722 no . 1_545 H(20) H(2) 3.1248 no . 2_647 H(20) H(6) 2.5395 no . 1_545 H(20) H(7) 3.4970 no . 1_545 H(20) H(27) 3.3939 no . . H(21) O(2) 2.9943 no . 2_656 H(21) N(1) 3.2115 no . 1_655 H(21) C(8) 3.4925 no . 1_655 H(21) C(9) 3.4684 no . 1_655 H(21) C(13) 3.1736 no . 2_656 H(21) C(21) 3.4570 no . 1_655 H(21) H(10) 2.8996 no . 1_655 H(21) H(11) 2.8609 no . 1_655 H(21) H(14) 3.0522 no . 2_656 H(21) H(15) 2.9498 no . 2_656 H(22) C(9) 3.3002 no . 1_655 H(22) C(10) 3.2392 no . 2_646 H(22) C(11) 3.2369 no . 2_646 H(22) H(3) 2.7613 no . 2_646 H(22) H(10) 3.5566 no . 1_655 H(22) H(11) 2.4242 no . 1_655 H(22) H(12) 3.4837 no . 2_646 H(22) H(16) 3.4620 no . 2_646 H(23) O(2) 3.3959 no . 2_646 H(23) N(1) 3.5680 no . 1_655 H(23) C(8) 3.3030 no . 1_655 H(23) C(9) 3.2295 no . 1_655 H(23) C(10) 3.5013 no . 2_646 H(23) C(13) 3.5184 no . 2_646 H(23) H(4) 2.7678 no . 1_645 H(23) H(10) 2.7510 no . 1_655 H(23) H(11) 2.5943 no . 1_655 H(23) H(16) 2.8776 no . 2_646 H(23) H(24) 3.4304 no . 2_647 H(24) O(5) 3.3669 no . 2_547 H(24) O(7) 2.7085 no . 2_557 H(24) N(1) 3.1751 no . 2_557 H(24) H(1) 3.0948 no . 1_455 H(24) H(2) 3.4950 no . 2_547 H(24) H(4) 3.1847 no . 2_547 H(24) H(23) 3.4304 no . 2_657 H(24) H(27) 3.4881 no . 2_557 H(24) H(28) 2.5831 no . 2_557 H(25) O(1) 2.4676 no . 2_547 H(25) O(5) 3.0045 no . 2_547 H(25) C(2) 3.0868 no . 2_547 H(25) C(18) 3.4490 no . 1_455 H(25) H(2) 3.2784 no . 2_547 H(25) H(4) 3.2559 no . 2_547 H(25) H(14) 2.9494 no . 1_556 H(25) H(19) 3.2468 no . 1_455 H(25) H(27) 3.3628 no . 2_547 H(26) O(3) 3.2797 no . 1_455 H(26) O(4) 3.0955 no . 1_455 H(26) O(5) 3.3829 no . 2_547 H(26) O(7) 3.3543 no . 2_557 H(26) C(13) 3.5937 no . 2_556 H(26) C(16) 3.3788 no . 1_455 H(26) C(17) 2.8915 no . 1_455 H(26) C(18) 2.8789 no . 1_455 H(26) C(19) 3.3334 no . 1_455 H(26) H(1) 2.8168 no . 1_455 H(26) H(2) 3.2756 no . 2_547 H(26) H(14) 3.5088 no . 2_556 H(26) H(15) 2.8570 no . 2_556 H(26) H(19) 3.1207 no . 1_455 H(26) H(28) 3.3836 no . 2_557 H(27) P(1) 3.14(5) no . . H(27) O(1) 2.45(4) no . . H(27) O(4) 2.96(4) no . 2_647 H(27) O(5) 3.48(4) no . 2_647 H(27) O(6) 2.05(4) no . . H(27) N(1) 3.23(4) no . . H(27) C(1) 3.44(4) no . . H(27) C(2) 3.24(4) no . . H(27) C(6) 3.29(4) no . . H(27) H(1) 2.30(5) no . 2_647 H(27) H(2) 2.88(4) no . 2_647 H(27) H(9) 2.4225 no . . H(27) H(10) 3.3888 no . . H(27) H(19) 2.8594 no . 2_657 H(27) H(20) 3.3939 no . . H(27) H(24) 3.4881 no . 2_547 H(27) H(25) 3.3628 no . 2_557 H(28) O(1) 2.92(3) no . . H(28) O(4) 3.01(3) no . 2_647 H(28) O(6) 3.34(4) no . . H(28) N(1) 2.05(4) no . . H(28) C(21) 3.15(4) no . . H(28) C(22) 3.37(4) no . 2_547 H(28) H(1) 2.30(4) no . 2_647 H(28) H(9) 3.3427 no . . H(28) H(10) 3.5167 no . . H(28) H(16) 3.4633 no . 1_556 H(28) H(19) 3.0301 no . 2_657 H(28) H(24) 2.5831 no . 2_547 H(28) H(26) 3.3836 no . 2_547 #============================================================================== loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag O(4) H(1) O(7) . . 2_657 2.5312(19) 0.750 1.802(19) 164(3) no O(5) H(2) O(6) . . 2_657 2.5514(16) 0.809 1.76(3) 165(3) no O(7) H(27) O(6) . . . 2.775(3) 0.853 2.05(5) 143(3) no O(7) H(28) N(1) . . . 2.822(3) 0.769 2.05(4) 176(4) no #============================================================================== # End of CIF #==============================================================================