# Supplementary Material (ESI) for Perkin Transactions # This journal is © The Royal Society of Chemistry 2001 data_NAS _database_code_CSD 162394 _journal_coden_Cambridge 207 _publ_requested_journal 'Perkin Transactions 1' loop_ _publ_author_name 'Mitsumoto, Yuhki' 'Nitta, Makoto' 'Yamamoto, Hiroyuk' _publ_contact_author_name 'Dr Makoto Nitta' _publ_contact_author_address ; Dr Makoto Nitta Department of Chemistry School of Science and Engineering Materials Research Laboratory for b Waseda University Shinjuku-ku Tokyo 169-8555 JAPAN ; _publ_contact_author_email 'NITTA@MN.WASEDA.AC.JP' _publ_section_title ; Crystal and molecular structure of XNAS ; _publ_section_abstract ; We present the crystal and molecular structure of XNAS. ; _publ_section_comment ; The study of the titled structure was undertaken to establish its three dimensional structure. Geometries are tabulated below. All Diagrams and calculations were performed using Crystan (MacScience, Japan). ; _chemical_compound_source 'Local laboratory' _exptl_crystal_description 'Cube' _exptl_crystal_colour 'Colourless' _exptl_crystal_size_max 0.9 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.35 _chemical_formula_moiety 'C25 H20 O1 N1 As1 ' _chemical_formula_weight 425.00 _cell_length_a 25.530800(0) _cell_length_b 28.538099(0) _cell_length_c 10.782100(0) _cell_angle_alpha 89.975998(0) _cell_angle_beta 90.027000(0) _cell_angle_gamma 90.007004(0) _cell_volume 7855.859863(0) _cell_measurement_reflns_used '??' _cell_measurement_theta_min '1' _cell_measurement_theta_max '??' _cell_formula_units_Z 16 _exptl_crystal_density_diffrn 1.437 _exptl_crystal_density_meas 1.400 _diffrn_radiation_type 'Cu K-alpha' _diffrn_radiation_wavelength 1.54178 _exptl_absorpt_coefficient_mu 2.4413 _cell_measurement_temperature '298' _diffrn_measurement_device 'Mac Science MXC18' _diffrn_measurement_method 'theta/2theta' _exptl_absorpt_correction_type 'none' _diffrn_reflns_number 8598 _reflns_number_total 7190 _reflns_number_observed 6515 _reflns_observed_criterion 'refl_observed_if_I_>_2.00_sigma(I)' _diffrn_reflns_av_R_equivalents 0.019 _diffrn_reflns_theta_max 70.13 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 13 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.067 _refine_ls_wR_factor_obs 0.080 _refine_ls_hydrogen_treatment 'refxyz' _refine_ls_number_reflns 6515 _refine_ls_number_parameters 545 _refine_ls_goodness_of_fit_obs 7.865 _refine_ls_weighting_scheme 'Count statistics' _refine_ls_shift/esd_max 3.2991 _refine_ls_shift/esd_mean 0.1155 _refine_diff_density_min -1.30 _refine_diff_density_max 1.07 _refine_ls_extinction_method 'None' _atom_type_scat_source 'International Tables (1974)' _computing_cell_refinement 'MXC(MAC Science)' _computing_data_collection 'MXC(MAC Science)' _computing_data_reduction 'Crystan' _computing_molecular_graphics 'Crystan' _computing_publication_material 'Crystan' _computing_structure_refinement 'Crystan' _computing_structure_solution 'Crystan' _diffrn_orient_matrix_type 'standard' _diffrn_orient_matrix_UB_11 -0.01107 _diffrn_orient_matrix_UB_12 -0.03160 _diffrn_orient_matrix_UB_13 0.03035 _diffrn_orient_matrix_UB_21 0.03754 _diffrn_orient_matrix_UB_22 -0.00981 _diffrn_orient_matrix_UB_23 0.00521 _diffrn_orient_matrix_UB_31 0.00162 _diffrn_orient_matrix_UB_32 0.01153 _diffrn_orient_matrix_UB_33 0.08748 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z -X,-Y+0.5,+Z +X,+Y+0.5,-Z +X+0.5,-Y,-Z+0.5 -X+0.5,+Y,+Z+0.5 -X+0.5,+Y+0.5,-Z+0.5 +X+0.5,-Y+0.5,+Z+0.5 _symmetry_space_group_name_H-M 'P c n b ' _symmetry_cell_setting 'Orthorhombic' #================================================== # 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_thermal_displace_type As1 0.88070(2) 0.06270(2) 0.22410(5) 0.0340(3) 1.000 Uij As2 0.87860(2) -0.18300(2) 0.26730(5) 0.0335(3) 1.000 Uij O3 0.91370(14) -0.23190(12) 0.11530(32) 0.047(2) 1.000 Uij O4 0.91680(14) 0.01410(12) 0.37490(31) 0.043(2) 1.000 Uij N5 0.83000(16) -0.17830(14) 0.14440(36) 0.040(2) 1.000 Uij N6 0.83270(16) 0.06730(13) 0.34750(36) 0.039(2) 1.000 Uij C7 0.84080(19) -0.14290(16) 0.38690(49) 0.037(3) 1.000 Uij C8 0.8383(2) -0.1991(2) 0.0407(5) 0.039(3) 1.000 Uij C9 0.8892(2) 0.0057(2) 0.1282(4) 0.035(3) 1.000 Uij C10 0.84250(19) 0.10160(16) 0.10400(48) 0.038(3) 1.000 Uij C11 0.8850(2) -0.2404(2) 0.3639(4) 0.036(3) 1.000 Uij C12 0.94620(18) 0.09800(15) 0.23690(49) 0.037(3) 1.000 Uij C13 0.8414(2) 0.0462(2) 0.4540(5) 0.040(3) 1.000 Uij C14 0.8880(2) 0.0171(2) 0.4710(5) 0.040(3) 1.000 Uij C15 0.8849(2) -0.2287(2) 0.0234(5) 0.040(3) 1.000 Uij C16 0.8464(2) -0.1486(2) 0.5140(5) 0.041(3) 1.000 Uij C17 0.9914(2) -0.1737(2) 0.2151(5) 0.041(3) 1.000 Uij C18 0.8128(2) 0.1390(2) 0.1474(5) 0.042(3) 1.000 Uij C19 0.9384(2) -0.0103(2) 0.0934(5) 0.049(3) 1.000 Uij C20 0.94670(19) -0.15130(16) 0.26140(46) 0.037(3) 1.000 Uij C21 0.8101(2) -0.1064(2) 0.3414(6) 0.049(3) 1.000 Uij C22 0.9278(2) -0.2487(2) 0.4396(5) 0.045(3) 1.000 Uij C23 0.9496(2) -0.1057(2) 0.3096(5) 0.046(3) 1.000 Uij C24 0.8473(2) 0.0951(2) -0.0210(5) 0.042(3) 1.000 Uij C25 0.8214(2) -0.1186(2) 0.5914(5) 0.048(3) 1.000 Uij C26 0.8996(3) -0.0766(2) -0.0016(5) 0.052(3) 1.000 Uij C27 0.8454(2) -0.0201(2) 0.0940(5) 0.048(3) 1.000 Uij C28 0.7994(2) -0.1911(2) -0.0491(5) 0.050(3) 1.000 Uij C29 0.7889(2) 0.1692(2) 0.0621(6) 0.053(3) 1.000 Uij C30 0.8921(3) -0.3217(2) 0.5009(5) 0.053(3) 1.000 Uij C31 0.8022(2) 0.0537(2) 0.5437(5) 0.046(3) 1.000 Uij C32 0.9788(2) 0.0957(2) 0.3414(5) 0.052(3) 1.000 Uij C33 0.8984(2) -0.2526(2) -0.0843(5) 0.050(3) 1.000 Uij C34 1.0385(2) -0.1505(2) 0.2190(5) 0.049(3) 1.000 Uij C35 0.7857(2) -0.0756(2) 0.4255(6) 0.053(3) 1.000 Uij C36 1.0234(2) 0.1229(2) 0.3483(6) 0.061(4) 1.000 Uij C37 0.9309(2) -0.2895(2) 0.5063(5) 0.048(3) 1.000 Uij C38 0.9976(2) -0.0828(2) 0.3124(6) 0.054(3) 1.000 Uij C39 0.8507(2) -0.0612(2) 0.0322(5) 0.051(3) 1.000 Uij C40 0.9589(2) 0.1276(2) 0.1363(6) 0.050(3) 1.000 Uij C41 1.0365(2) 0.1519(2) 0.2523(6) 0.054(3) 1.000 Uij C42 0.7914(2) -0.0826(2) 0.5493(5) 0.050(3) 1.000 Uij C43 1.0045(2) 0.1553(2) 0.1433(6) 0.057(4) 1.000 Uij C44 0.9035(2) -0.0063(2) 0.5757(5) 0.050(3) 1.000 Uij C45 0.8226(2) 0.1250(2) -0.1015(5) 0.052(3) 1.000 Uij C46 0.8447(2) -0.2728(2) 0.3601(5) 0.049(3) 1.000 Uij C47 0.8799(3) -0.0094(2) 0.6921(6) 0.063(4) 1.000 Uij C48 0.8488(3) -0.3138(2) 0.4288(6) 0.059(4) 1.000 Uij C49 0.7934(2) 0.1623(2) -0.0601(5) 0.052(3) 1.000 Uij C50 0.7982(3) 0.0387(2) 0.6639(6) 0.059(4) 1.000 Uij C51 0.8738(3) -0.2551(2) -0.2022(6) 0.065(4) 1.000 Uij C52 1.0420(2) -0.1053(2) 0.2665(6) 0.052(3) 1.000 Uij C53 0.9429(3) -0.0513(2) 0.0284(6) 0.055(4) 1.000 Uij C54 0.8284(3) -0.2356(2) -0.2462(7) 0.068(4) 1.000 Uij C55 0.8336(3) 0.0098(2) 0.7335(6) 0.066(4) 1.000 Uij C56 0.7950(3) -0.2064(2) -0.1740(6) 0.062(4) 1.000 Uij H33 0.92910 -0.27190 -0.07550 0.02(1) 1.000 Uiso H51 0.89320 -0.27400 -0.25950 0.30(5) 1.000 Uiso H54 0.81940 -0.24020 -0.33180 0.12(3) 1.000 Uiso H56 0.76340 -0.19540 -0.21250 0.28(4) 1.000 Uiso H28 0.77040 -0.17300 -0.01890 0.06(2) 1.000 Uiso H46 0.81420 -0.26720 0.31000 0.04(1) 1.000 Uiso H48 0.82120 -0.33670 0.43130 0.05(2) 1.000 Uiso H30 0.89610 -0.35050 0.54570 0.06(2) 1.000 Uiso H37 0.96150 -0.29580 0.55520 0.03(1) 1.000 Uiso H22 0.95340 -0.22450 0.45100 0.04(1) 1.000 Uiso H16 0.86720 -0.17380 0.54670 0.03(1) 1.000 Uiso H25 0.82500 -0.12290 0.67930 0.04(1) 1.000 Uiso H42 0.77430 -0.06250 0.60810 0.03(1) 1.000 Uiso H35 0.76570 -0.04920 0.39710 0.05(2) 1.000 Uiso H21 0.80560 -0.10260 0.25350 0.10(2) 1.000 Uiso H17 0.98820 -0.20420 0.17860 0.04(1) 1.000 Uiso H34 1.06950 -0.16510 0.18630 0.05(2) 1.000 Uiso H52 1.07520 -0.08940 0.26750 0.10(2) 1.000 Uiso H38 1.00080 -0.05220 0.34880 0.09(2) 1.000 Uiso H23 0.91840 -0.09080 0.34020 0.14(3) 1.000 Uiso H26 0.90360 -0.10520 -0.04720 0.04(1) 1.000 Uiso H39 0.82060 -0.08040 0.01550 0.06(2) 1.000 Uiso H27 0.81130 -0.00780 0.11270 0.08(2) 1.000 Uiso H53 0.97680 -0.06240 0.00340 0.04(1) 1.000 Uiso H19 0.96900 0.00740 0.11470 0.04(1) 1.000 Uiso H24 0.86750 0.06940 -0.05270 0.03(1) 1.000 Uiso H45 0.82460 0.11930 -0.18910 0.04(2) 1.000 Uiso H49 0.77790 0.18330 -0.11910 0.03(1) 1.000 Uiso H29 0.76880 0.19570 0.08970 0.04(1) 1.000 Uiso H18 0.80840 0.14390 0.23480 0.07(2) 1.000 Uiso H44 0.93520 -0.02380 0.56470 0.02(1) 1.000 Uiso H47 0.89910 -0.02680 0.75330 0.32(5) 1.000 Uiso H55 0.82360 0.00280 0.81720 0.06(2) 1.000 Uiso H50 0.76750 0.04890 0.70750 0.44(6) 1.000 Uiso H31 0.77350 0.07250 0.51510 0.02(1) 1.000 Uiso H41 1.06760 0.17070 0.25960 0.04(1) 1.000 Uiso H36 1.04480 0.12170 0.42140 0.06(2) 1.000 Uiso H32 0.96900 0.07490 0.40750 0.06(2) 1.000 Uiso H43 1.01530 0.17590 0.07780 0.19(4) 1.000 Uiso H40 0.93690 0.12750 0.06400 0.07(2) 1.000 Uiso 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 As1 0.0357(3) 0.0285(2) 0.0377(3) 0.0023(3) 0.0030(3) 0.0000(2) As2 0.0336(3) 0.0280(3) 0.0388(3) 0.0021(2) 0.0008(3) 0.0003(2) O3 0.042(2) 0.051(2) 0.047(2) 0.008(2) -0.001(2) -0.013(2) O4 0.048(2) 0.039(2) 0.044(2) 0.007(2) 0.002(2) 0.006(2) N5 0.044(3) 0.038(2) 0.037(2) 0.007(2) -0.004(2) -0.001(2) N6 0.045(3) 0.039(2) 0.034(2) 0.004(2) 0.012(2) -0.001(2) C7 0.031(3) 0.030(3) 0.052(3) -0.004(2) 0.007(2) -0.007(2) C8 0.049(3) 0.028(3) 0.040(3) -0.004(2) 0.001(3) 0.002(2) C9 0.046(3) 0.024(2) 0.036(3) 0.003(2) 0.001(2) 0.002(2) C10 0.035(3) 0.029(3) 0.049(3) -0.003(2) -0.003(2) 0.003(2) C11 0.043(3) 0.022(2) 0.044(3) 0.004(2) 0.009(3) 0.003(2) C12 0.028(3) 0.026(2) 0.058(3) 0.002(2) 0.007(3) -0.004(2) C13 0.051(3) 0.029(3) 0.040(3) -0.004(2) 0.000(3) 0.001(2) C14 0.051(4) 0.029(2) 0.040(3) -0.007(2) -0.002(3) 0.003(2) C15 0.047(3) 0.030(3) 0.043(3) -0.008(3) 0.008(3) -0.004(2) C16 0.045(3) 0.040(3) 0.037(3) 0.001(3) -0.004(2) 0.000(2) C17 0.042(3) 0.037(3) 0.045(3) 0.001(2) 0.003(3) 0.005(2) C18 0.044(3) 0.037(3) 0.046(3) 0.000(2) -0.003(3) -0.005(2) C19 0.041(3) 0.049(3) 0.058(4) -0.004(3) 0.009(3) -0.007(3) C20 0.039(3) 0.031(2) 0.042(3) -0.004(2) 0.003(2) 0.007(2) C21 0.048(4) 0.044(3) 0.056(4) 0.007(3) 0.002(3) 0.008(3) C22 0.040(3) 0.042(3) 0.053(3) 0.001(3) -0.004(3) 0.003(3) C23 0.043(3) 0.036(3) 0.059(4) -0.003(3) 0.003(3) 0.002(3) C24 0.049(4) 0.043(3) 0.033(3) 0.004(3) 0.004(3) 0.000(2) C25 0.058(4) 0.050(3) 0.037(3) -0.008(3) 0.003(3) -0.010(3) C26 0.080(5) 0.038(3) 0.038(3) 0.003(3) 0.010(3) -0.009(2) C27 0.041(3) 0.040(3) 0.062(4) 0.002(3) 0.005(3) -0.006(3) C28 0.060(4) 0.041(3) 0.048(4) 0.001(3) -0.008(3) -0.004(3) C29 0.047(4) 0.034(3) 0.079(5) 0.011(3) -0.008(3) -0.003(3) C30 0.069(5) 0.042(3) 0.049(4) 0.015(3) 0.018(3) 0.017(3) C31 0.057(4) 0.040(3) 0.040(3) -0.004(3) 0.007(3) 0.001(3) C32 0.053(4) 0.050(3) 0.052(4) -0.010(3) -0.011(3) 0.009(3) C33 0.053(4) 0.042(3) 0.054(4) -0.007(3) 0.006(3) -0.013(3) C34 0.038(3) 0.049(3) 0.059(4) 0.003(3) 0.007(3) 0.007(3) C35 0.052(4) 0.038(3) 0.069(4) 0.013(3) 0.004(3) -0.003(3) C36 0.055(4) 0.066(4) 0.061(4) -0.013(3) -0.013(3) 0.013(3) C37 0.052(4) 0.049(3) 0.044(3) 0.014(3) 0.003(3) 0.011(3) C38 0.056(4) 0.040(3) 0.065(4) -0.012(3) 0.001(3) 0.002(3) C39 0.057(4) 0.039(3) 0.058(4) -0.007(3) -0.005(3) -0.009(3) C40 0.036(3) 0.045(3) 0.071(4) -0.003(3) 0.001(3) 0.012(3) C41 0.038(3) 0.043(3) 0.081(5) -0.006(2) -0.003(3) -0.006(3) C42 0.056(4) 0.044(3) 0.051(4) -0.005(3) 0.011(3) -0.021(3) C43 0.041(3) 0.046(3) 0.083(5) -0.002(3) 0.007(3) 0.005(3) C44 0.061(4) 0.040(3) 0.050(4) -0.009(3) -0.003(3) 0.003(3) C45 0.057(4) 0.058(4) 0.040(3) -0.002(3) -0.005(3) 0.003(3) C46 0.044(3) 0.040(3) 0.065(4) -0.003(3) -0.007(3) 0.003(3) C47 0.082(5) 0.047(3) 0.062(4) -0.020(4) -0.019(4) 0.009(3) C48 0.063(4) 0.035(3) 0.079(5) -0.013(3) 0.014(4) 0.003(3) C49 0.060(4) 0.047(3) 0.050(4) -0.002(3) -0.018(3) 0.006(3) C50 0.076(5) 0.046(4) 0.056(4) -0.021(3) 0.005(4) -0.012(3) C51 0.078(5) 0.052(4) 0.066(4) -0.023(4) 0.019(4) -0.013(3) C52 0.042(3) 0.054(3) 0.062(4) -0.011(3) -0.003(3) 0.015(3) C53 0.055(4) 0.046(4) 0.064(4) 0.008(3) 0.018(3) -0.010(3) C54 0.092(5) 0.054(4) 0.058(5) -0.021(4) -0.004(4) 0.003(4) C55 0.099(5) 0.059(4) 0.041(4) -0.036(4) 0.001(4) 0.004(3) C56 0.082(5) 0.045(3) 0.060(4) -0.014(3) -0.017(4) 0.007(3) 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C9 As1 N6 C13 74.5(4) . . . . yes N6 As1 C9 C19 -140.4(5) . . . . yes N6 As1 C9 C27 39.1(4) . . . . yes C10 As1 N6 C13 -179.4(5) . . . . yes N6 As1 C10 C18 33.9(5) . . . . yes N6 As1 C10 C24 -151.0(5) . . . . yes C12 As1 N6 C13 -73.9(4) . . . . yes N6 As1 C12 C32 52.4(5) . . . . yes N6 As1 C12 C40 -125.8(5) . . . . yes C9 As1 C10 C18 157.9(5) . . . . yes C10 As1 C9 C19 115.7(5) . . . . yes C9 As1 C10 C24 -27.0(5) . . . . yes C10 As1 C9 C27 -64.8(5) . . . . yes C12 As1 C9 C19 10.0(5) . . . . yes C12 As1 C9 C27 -170.5(5) . . . . yes C9 As1 C12 C32 -98.9(5) . . . . yes C9 As1 C12 C40 82.9(5) . . . . yes C12 As1 C10 C18 -87.4(5) . . . . yes C12 As1 C10 C24 87.8(5) . . . . yes C10 As1 C12 C32 155.5(5) . . . . yes C10 As1 C12 C40 -22.6(4) . . . . yes C7 As2 N5 C8 178.7(5) . . . . yes N5 As2 C7 C16 151.8(5) . . . . yes N5 As2 C7 C21 -31.8(5) . . . . yes C11 As2 N5 C8 -75.8(5) . . . . yes N5 As2 C11 C22 166.6(5) . . . . yes N5 As2 C11 C46 -15.9(4) . . . . yes C20 As2 N5 C8 71.8(5) . . . . yes N5 As2 C20 C17 -93.5(5) . . . . yes N5 As2 C20 C23 88.8(5) . . . . yes C11 As2 C7 C16 29.3(5) . . . . yes C11 As2 C7 C21 -154.3(5) . . . . yes C7 As2 C11 C22 -90.4(5) . . . . yes C7 As2 C11 C46 87.1(5) . . . . yes C20 As2 C7 C16 -82.9(5) . . . . yes C7 As2 C20 C17 162.3(5) . . . . yes C20 As2 C7 C21 93.5(5) . . . . yes C7 As2 C20 C23 -15.4(4) . . . . yes C11 As2 C20 C17 57.2(5) . . . . yes C20 As2 C11 C22 15.0(5) . . . . yes C11 As2 C20 C23 -120.5(5) . . . . yes C20 As2 C11 C46 -167.5(5) . . . . yes As2 N5 C8 C15 3.6(4) . . . . yes As2 N5 C8 C28 -177.0(7) . . . . yes As1 N6 C13 C14 -3.3(4) . . . . yes As1 N6 C13 C31 177.9(7) . . . . yes As2 C7 C16 C25 176.9(8) . . . . yes As2 C7 C21 C35 -175.8(8) . . . . yes C21 C7 C16 C25 0.5(6) . . . . yes C16 C7 C21 C35 0.7(6) . . . . yes N5 C8 C15 O3 0.9(5) . . . . yes N5 C8 C15 C33 -179.4(9) . . . . yes N5 C8 C28 C56 178.0(10) . . . . yes C28 C8 C15 O3 -178.4(8) . . . . yes C28 C8 C15 C33 1.3(6) . . . . yes C15 C8 C28 C56 -2.7(6) . . . . yes As1 C9 C19 C53 178.4(8) . . . . yes As1 C9 C27 C39 -176.8(8) . . . . yes C19 C9 C27 C39 2.7(6) . . . . yes C27 C9 C19 C53 -1.1(6) . . . . yes As1 C10 C18 C29 174.8(7) . . . . yes As1 C10 C24 C45 -175.7(8) . . . . yes C24 C10 C18 C29 -0.4(6) . . . . yes C18 C10 C24 C45 -0.6(6) . . . . yes As2 C11 C22 C37 179.9(8) . . . . yes As2 C11 C46 C48 -179.9(7) . . . . yes C46 C11 C22 C37 2.4(6) . . . . yes C22 C11 C46 C48 -2.3(6) . . . . yes As1 C12 C32 C36 -177.1(8) . . . . yes As1 C12 C40 C43 177.3(7) . . . . yes C40 C12 C32 C36 1.0(6) . . . . yes C32 C12 C40 C43 -0.9(6) . . . . yes N6 C13 C14 O4 -1.3(5) . . . . yes N6 C13 C14 C44 178.4(9) . . . . yes N6 C13 C31 C50 -178.3(9) . . . . yes C31 C13 C14 O4 177.3(8) . . . . yes C31 C13 C14 C44 -2.9(6) . . . . yes C14 C13 C31 C50 3.0(6) . . . . yes O4 C14 C44 C47 -179.6(10) . . . . yes C13 C14 C44 C47 0.6(6) . . . . yes O3 C15 C33 C51 -179.2(10) . . . . yes C8 C15 C33 C51 1.0(6) . . . . yes C7 C16 C25 C42 -0.8(6) . . . . yes C34 C17 C20 As2 -176.8(7) . . . . yes C34 C17 C20 C23 0.8(5) . . . . yes C20 C17 C34 C52 -0.8(6) . . . . yes C10 C18 C29 C49 1.1(6) . . . . yes C9 C19 C53 C26 -0.4(6) . . . . yes As2 C20 C23 C38 177.1(7) . . . . yes C17 C20 C23 C38 -0.7(6) . . . . yes C7 C21 C35 C42 -1.6(6) . . . . yes C11 C22 C37 C30 -1.1(6) . . . . yes C20 C23 C38 C52 0.5(6) . . . . yes C10 C24 C45 C49 1.1(6) . . . . yes C16 C25 C42 C35 -0.1(6) . . . . yes C39 C26 C53 C19 0.4(6) . . . . yes C53 C26 C39 C27 1.2(6) . . . . yes C9 C27 C39 C26 -2.7(6) . . . . yes C8 C28 C56 C54 1.5(7) . . . . yes C18 C29 C49 C45 -0.7(6) . . . . yes C48 C30 C37 C22 -0.4(6) . . . . yes C37 C30 C48 C46 0.5(6) . . . . yes C13 C31 C50 C55 -0.9(7) . . . . yes C12 C32 C36 C41 -0.9(6) . . . . yes C15 C33 C51 C54 -1.7(7) . . . . yes C17 C34 C52 C38 0.7(6) . . . . yes C21 C35 C42 C25 1.3(6) . . . . yes C32 C36 C41 C43 0.6(6) . . . . yes C23 C38 C52 C34 -0.5(6) . . . . yes C12 C40 C43 C41 0.6(6) . . . . yes C36 C41 C43 C40 -0.5(6) . . . . yes C14 C44 C47 C55 1.2(7) . . . . yes C24 C45 C49 C29 -0.4(6) . . . . yes C11 C46 C48 C30 0.9(6) . . . . yes C44 C47 C55 C50 -0.6(7) . . . . yes C31 C50 C55 C47 -0.4(7) . . . . yes C33 C51 C54 C56 0.4(7) . . . . yes C51 C54 C56 C28 0.1(7) . . . . yes As2 C7 C16 H16 -4.2(4) . . . . yes As2 C7 C21 H21 4.6(5) . . . . yes C21 C7 C16 H16 179.4(9) . . . . yes C16 C7 C21 H21 -178.9(9) . . . . yes N5 C8 C28 H28 -4.4(5) . . . . yes C15 C8 C28 H28 174.9(9) . . . . yes As1 C9 C19 H19 -1.8(5) . . . . yes As1 C9 C27 H27 5.1(5) . . . . yes C19 C9 C27 H27 -175.4(9) . . . . yes C27 C9 C19 H19 178.7(9) . . . . yes As1 C10 C18 H18 -5.8(5) . . . . yes As1 C10 C24 H24 5.2(5) . . . . yes C18 C10 C24 H24 -179.7(9) . . . . yes C24 C10 C18 H18 178.9(9) . . . . yes As2 C11 C22 H22 5.9(4) . . . . yes As2 C11 C46 H46 0.6(5) . . . . yes C22 C11 C46 H46 178.1(9) . . . . yes C46 C11 C22 H22 -171.6(8) . . . . yes As1 C12 C32 H32 2.6(5) . . . . yes As1 C12 C40 H40 -4.8(5) . . . . yes C40 C12 C32 H32 -179.4(9) . . . . yes C32 C12 C40 H40 177.0(9) . . . . yes N6 C13 C31 H31 1.8(5) . . . . yes C14 C13 C31 H31 -176.9(9) . . . . yes O4 C14 C44 H44 -1.5(5) . . . . yes C13 C14 C44 H44 178.8(9) . . . . yes O3 C15 C33 H33 3.9(5) . . . . yes C8 C15 C33 H33 -175.8(9) . . . . yes C7 C16 C25 H25 179.2(9) . . . . yes H16 C16 C25 C42 -179.7(9) . . . . yes H16 C16 C25 H25 0.3(6) . . . . yes C20 C17 C34 H34 -178.9(9) . . . . yes H17 C17 C20 As2 5.6(4) . . . . yes H17 C17 C20 C23 -176.7(8) . . . . yes H17 C17 C34 C52 176.7(9) . . . . yes H17 C17 C34 H34 -1.4(6) . . . . yes C10 C18 C29 H29 -178.6(9) . . . . yes H18 C18 C29 C49 -178.2(9) . . . . yes H18 C18 C29 H29 2.0(6) . . . . yes C9 C19 C53 H53 179.4(10) . . . . yes H19 C19 C53 C26 179.8(10) . . . . yes H19 C19 C53 H53 -0.4(6) . . . . yes As2 C20 C23 H23 -2.9(5) . . . . yes C17 C20 C23 H23 179.4(9) . . . . yes C7 C21 C35 H35 176.9(10) . . . . yes H21 C21 C35 C42 178.0(10) . . . . yes H21 C21 C35 H35 -3.5(6) . . . . yes C11 C22 C37 H37 176.7(9) . . . . yes H22 C22 C37 C30 172.9(9) . . . . yes H22 C22 C37 H37 -9.3(6) . . . . yes C20 C23 C38 H38 -176.8(9) . . . . yes H23 C23 C38 C52 -179.6(9) . . . . yes H23 C23 C38 H38 3.1(6) . . . . yes C10 C24 C45 H45 -176.7(9) . . . . yes H24 C24 C45 C49 -179.8(9) . . . . yes H24 C24 C45 H45 2.4(6) . . . . yes C16 C25 C42 H42 179.5(10) . . . . yes H25 C25 C42 C35 179.8(9) . . . . yes H25 C25 C42 H42 -0.5(6) . . . . yes C53 C26 C39 H39 -175.8(10) . . . . yes C39 C26 C53 H53 -179.4(10) . . . . yes H26 C26 C39 C27 -178.4(10) . . . . yes H26 C26 C39 H39 4.7(6) . . . . yes H26 C26 C53 C19 180.0(10) . . . . yes H26 C26 C53 H53 0.1(6) . . . . yes C9 C27 C39 H39 174.2(10) . . . . yes H27 C27 C39 C26 175.3(10) . . . . yes H27 C27 C39 H39 -7.8(6) . . . . yes C8 C28 C56 H56 179.5(11) . . . . yes H28 C28 C56 C54 -176.0(11) . . . . yes H28 C28 C56 H56 1.9(6) . . . . yes C18 C29 C49 H49 -178.4(10) . . . . yes H29 C29 C49 C45 179.1(10) . . . . yes H29 C29 C49 H49 1.4(6) . . . . yes C37 C30 C48 H48 -176.4(10) . . . . yes C48 C30 C37 H37 -178.2(10) . . . . yes H30 C30 C37 C22 177.3(10) . . . . yes H30 C30 C37 H37 -0.6(6) . . . . yes H30 C30 C48 C46 -177.1(10) . . . . yes H30 C30 C48 H48 6.0(6) . . . . yes C13 C31 C50 H50 179.2(11) . . . . yes H31 C31 C50 C55 179.0(11) . . . . yes H31 C31 C50 H50 -1.0(6) . . . . yes C12 C32 C36 H36 178.1(10) . . . . yes H32 C32 C36 C41 179.5(10) . . . . yes H32 C32 C36 H36 -1.5(6) . . . . yes C15 C33 C51 H51 178.3(11) . . . . yes H33 C33 C51 C54 175.2(11) . . . . yes H33 C33 C51 H51 -4.9(6) . . . . yes C17 C34 C52 H52 -179.2(9) . . . . yes H34 C34 C52 C38 178.8(9) . . . . yes H34 C34 C52 H52 -1.0(6) . . . . yes C21 C35 C42 H42 -178.3(10) . . . . yes H35 C35 C42 C25 -177.2(10) . . . . yes H35 C35 C42 H42 3.2(6) . . . . yes C32 C36 C41 H41 179.5(10) . . . . yes H36 C36 C41 C43 -178.4(10) . . . . yes H36 C36 C41 H41 0.5(6) . . . . yes C23 C38 C52 H52 179.3(9) . . . . yes H38 C38 C52 C34 176.9(10) . . . . yes H38 C38 C52 H52 -3.3(6) . . . . yes C12 C40 C43 H43 179.6(10) . . . . yes H40 C40 C43 C41 -177.3(10) . . . . yes H40 C40 C43 H43 1.7(7) . . . . yes C36 C41 C43 H43 -179.5(10) . . . . yes H41 C41 C43 C40 -179.3(10) . . . . yes H41 C41 C43 H43 1.7(6) . . . . yes C14 C44 C47 H47 -177.0(11) . . . . yes H44 C44 C47 C55 -176.9(11) . . . . yes H44 C44 C47 H47 4.9(6) . . . . yes C24 C45 C49 H49 177.3(10) . . . . yes H45 C45 C49 C29 177.4(10) . . . . yes H45 C45 C49 H49 -4.9(6) . . . . yes C11 C46 C48 H48 177.6(10) . . . . yes H46 C46 C48 C30 -179.6(10) . . . . yes H46 C46 C48 H48 -2.8(6) . . . . yes C44 C47 C55 H55 178.4(12) . . . . yes H47 C47 C55 C50 177.6(11) . . . . yes H47 C47 C55 H55 -3.4(7) . . . . yes C31 C50 C55 H55 -179.3(11) . . . . yes H50 C50 C55 C47 179.6(11) . . . . yes H50 C50 C55 H55 0.6(7) . . . . yes C33 C51 C54 H54 176.5(13) . . . . yes H51 C51 C54 C56 -179.6(11) . . . . yes H51 C51 C54 H54 -3.5(7) . . . . yes C51 C54 C56 H56 -177.8(11) . . . . yes H54 C54 C56 C28 -176.1(12) . . . . yes H54 C54 C56 H56 6.0(7) . . . . yes 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 As1 N6 1.814(5) . . yes As1 C9 1.940(5) . . yes As1 C10 1.964(5) . . yes As1 C12 1.957(5) . . yes As2 N5 1.820(5) . . yes As2 C7 1.976(5) . . yes As2 C11 1.948(5) . . yes As2 C20 1.961(5) . . yes O3 C15 1.237(7) . . yes O4 C14 1.274(7) . . yes N5 C8 1.284(7) . . yes N6 C13 1.315(7) . . yes C7 C16 1.387(8) . . yes C7 C21 1.393(8) . . yes C8 C15 1.471(8) . . yes C8 C28 1.405(8) . . yes C9 C19 1.388(8) . . yes C9 C27 1.389(8) . . yes C10 C18 1.391(7) . . yes C10 C24 1.366(8) . . yes C11 C22 1.384(8) . . yes C11 C46 1.384(8) . . yes C12 C32 1.402(8) . . yes C12 C40 1.412(8) . . yes C13 C14 1.462(8) . . yes C13 C31 1.409(8) . . yes C14 C44 1.370(8) . . yes C15 C33 1.391(8) . . yes C16 C25 1.356(8) . . yes C17 C20 1.400(7) . . yes C17 C34 1.373(8) . . yes C18 C29 1.400(8) . . yes C19 C53 1.369(9) . . yes C20 C23 1.403(7) . . yes C21 C35 1.409(9) . . yes C22 C37 1.371(8) . . yes C23 C38 1.389(9) . . yes C24 C45 1.370(8) . . yes C25 C42 1.359(8) . . yes C26 C39 1.373(10) . . yes C26 C53 1.359(10) . . yes C27 C39 1.356(8) . . yes C28 C56 1.420(9) . . yes C29 C49 1.337(9) . . yes C30 C37 1.352(9) . . yes C30 C48 1.370(10) . . yes C31 C50 1.369(9) . . yes C32 C36 1.380(9) . . yes C33 C51 1.419(9) . . yes C34 C52 1.391(8) . . yes C35 C42 1.357(9) . . yes C36 C41 1.367(9) . . yes C38 C52 1.394(9) . . yes C40 C43 1.409(8) . . yes C41 C43 1.434(9) . . yes C44 C47 1.395(9) . . yes C45 C49 1.374(9) . . yes C46 C48 1.388(8) . . yes C47 C55 1.378(11) . . yes C50 C55 1.435(10) . . yes C51 C54 1.370(11) . . yes C54 C56 1.424(10) . . yes C16 H16 0.961(6) . . yes C17 H17 0.959(5) . . yes C18 H18 0.959(6) . . yes C19 H19 0.958(6) . . yes C21 H21 0.961(7) . . yes C22 H22 0.959(6) . . yes C23 H23 0.962(6) . . yes C24 H24 0.960(6) . . yes C25 H25 0.960(6) . . yes C26 H26 0.959(6) . . yes C27 H27 0.960(6) . . yes C28 H28 0.960(6) . . yes C29 H29 0.961(6) . . yes C30 H30 0.959(6) . . yes C31 H31 0.959(6) . . yes C32 H32 0.961(6) . . yes C33 H33 0.963(6) . . yes C34 H34 0.962(6) . . yes C35 H35 0.960(6) . . yes C36 H36 0.959(7) . . yes C37 H37 0.959(6) . . yes C38 H38 0.961(6) . . yes C39 H39 0.961(6) . . yes C40 H40 0.961(7) . . yes C41 H41 0.961(6) . . yes C42 H42 0.960(6) . . yes C43 H43 0.959(7) . . yes C44 H44 0.959(6) . . yes C45 H45 0.960(6) . . yes C46 H46 0.961(6) . . yes C47 H47 0.960(7) . . yes C48 H48 0.961(6) . . yes C49 H49 0.959(6) . . yes C50 H50 0.959(7) . . yes C51 H51 0.958(7) . . yes C52 H52 0.961(6) . . yes C53 H53 0.960(7) . . yes C54 H54 0.960(8) . . yes C55 H55 0.959(7) . . yes C56 H56 0.960(8) . . yes 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 N6 As1 C9 121.8(2) . . . yes N6 As1 C10 96.1(2) . . . yes N6 As1 C12 119.2(2) . . . yes C9 As1 C10 100.3(2) . . . yes C9 As1 C12 111.9(3) . . . yes C10 As1 C12 100.4(2) . . . yes N5 As2 C7 95.7(2) . . . yes N5 As2 C11 120.5(2) . . . yes N5 As2 C20 123.1(2) . . . yes C7 As2 C11 100.3(3) . . . yes C7 As2 C20 100.8(2) . . . yes C11 As2 C20 109.3(3) . . . yes As2 N5 C8 119.2(4) . . . yes As1 N6 C13 119.6(4) . . . yes As2 C7 C16 121.8(4) . . . yes As2 C7 C21 118.6(5) . . . yes C16 C7 C21 119.5(5) . . . yes N5 C8 C15 120.7(5) . . . yes N5 C8 C28 114.1(5) . . . yes C15 C8 C28 125.2(5) . . . yes As1 C9 C19 121.4(4) . . . yes As1 C9 C27 119.7(4) . . . yes C19 C9 C27 118.8(5) . . . yes As1 C10 C18 118.8(4) . . . yes As1 C10 C24 121.9(4) . . . yes C18 C10 C24 119.1(5) . . . yes As2 C11 C22 121.7(4) . . . yes As2 C11 C46 118.9(4) . . . yes C22 C11 C46 119.3(5) . . . yes As1 C12 C32 122.7(4) . . . yes As1 C12 C40 116.7(4) . . . yes C32 C12 C40 120.6(5) . . . yes N6 C13 C14 120.4(5) . . . yes N6 C13 C31 114.2(5) . . . yes C14 C13 C31 125.4(5) . . . yes O4 C14 C13 114.0(5) . . . yes O4 C14 C44 118.1(5) . . . yes C13 C14 C44 127.9(6) . . . yes O3 C15 C8 114.9(5) . . . yes O3 C15 C33 119.0(5) . . . yes C8 C15 C33 126.1(5) . . . yes C7 C16 C25 119.1(5) . . . yes C20 C17 C34 118.9(5) . . . yes C10 C18 C29 119.3(6) . . . yes C9 C19 C53 119.7(6) . . . yes As2 C20 C17 121.6(4) . . . yes As2 C20 C23 117.5(4) . . . yes C17 C20 C23 120.8(5) . . . yes C7 C21 C35 119.3(6) . . . yes C11 C22 C37 120.0(5) . . . yes C20 C23 C38 119.4(5) . . . yes C10 C24 C45 119.9(5) . . . yes C16 C25 C42 122.5(6) . . . yes C39 C26 C53 120.4(6) . . . yes C9 C27 C39 120.6(6) . . . yes C8 C28 C56 131.2(6) . . . yes C18 C29 C49 121.2(6) . . . yes C37 C30 C48 120.2(6) . . . yes C13 C31 C50 131.0(6) . . . yes C12 C32 C36 120.4(6) . . . yes C15 C33 C51 131.5(6) . . . yes C17 C34 C52 121.0(6) . . . yes C21 C35 C42 119.6(6) . . . yes C32 C36 C41 120.1(6) . . . yes C22 C37 C30 120.8(6) . . . yes C23 C38 C52 119.5(6) . . . yes C26 C39 C27 119.9(6) . . . yes C12 C40 C43 119.0(6) . . . yes C36 C41 C43 121.5(6) . . . yes C25 C42 C35 120.0(6) . . . yes C40 C43 C41 118.4(6) . . . yes C14 C44 C47 130.3(6) . . . yes C24 C45 C49 121.7(6) . . . yes C11 C46 C48 119.4(6) . . . yes C44 C47 C55 129.6(7) . . . yes C30 C48 C46 120.1(6) . . . yes C29 C49 C45 118.8(6) . . . yes C31 C50 C55 128.9(7) . . . yes C33 C51 C54 131.6(7) . . . yes C34 C52 C38 120.4(6) . . . yes C19 C53 C26 120.5(6) . . . yes C51 C54 C56 123.7(7) . . . yes C47 C55 C50 126.8(6) . . . yes C28 C56 C54 130.6(7) . . . yes C7 C16 H16 120.4(5) . . . yes C25 C16 H16 120.5(6) . . . yes C20 C17 H17 119.5(5) . . . yes C34 C17 H17 121.6(6) . . . yes C10 C18 H18 120.5(6) . . . yes C29 C18 H18 120.3(6) . . . yes C9 C19 H19 120.0(6) . . . yes C53 C19 H19 120.3(6) . . . yes C7 C21 H21 119.9(6) . . . yes C35 C21 H21 120.8(6) . . . yes C11 C22 H22 119.4(6) . . . yes C37 C22 H22 120.4(6) . . . yes C20 C23 H23 119.6(6) . . . yes C38 C23 H23 121.0(6) . . . yes C10 C24 H24 120.3(6) . . . yes C45 C24 H24 119.8(5) . . . yes C16 C25 H25 118.8(6) . . . yes C42 C25 H25 118.7(6) . . . yes C39 C26 H26 120.4(7) . . . yes C53 C26 H26 119.2(7) . . . yes C9 C27 H27 118.7(5) . . . yes C39 C27 H27 120.7(6) . . . yes C8 C28 H28 113.5(6) . . . yes C56 C28 H28 115.3(6) . . . yes C18 C29 H29 120.9(7) . . . yes C49 C29 H29 117.9(6) . . . yes C37 C30 H30 118.9(7) . . . yes C48 C30 H30 120.8(7) . . . yes C13 C31 H31 114.0(6) . . . yes C50 C31 H31 115.0(6) . . . yes C12 C32 H32 118.1(6) . . . yes C36 C32 H32 121.5(6) . . . yes C15 C33 H33 113.6(6) . . . yes C51 C33 H33 114.8(6) . . . yes C17 C34 H34 120.0(6) . . . yes C52 C34 H34 119.0(6) . . . yes C21 C35 H35 121.3(6) . . . yes C42 C35 H35 119.0(6) . . . yes C32 C36 H36 119.6(6) . . . yes C41 C36 H36 120.3(6) . . . yes C22 C37 H37 119.6(6) . . . yes C30 C37 H37 119.5(6) . . . yes C23 C38 H38 120.7(6) . . . yes C52 C38 H38 119.7(6) . . . yes C26 C39 H39 119.7(6) . . . yes C27 C39 H39 120.4(6) . . . yes C12 C40 H40 119.1(6) . . . yes C43 C40 H40 121.9(6) . . . yes C36 C41 H41 118.6(7) . . . yes C43 C41 H41 120.0(6) . . . yes C25 C42 H42 119.2(6) . . . yes C35 C42 H42 120.9(6) . . . yes C40 C43 H43 122.8(7) . . . yes C41 C43 H43 118.7(6) . . . yes C14 C44 H44 113.3(6) . . . yes C47 C44 H44 116.3(6) . . . yes C24 C45 H45 119.5(6) . . . yes C49 C45 H45 118.7(6) . . . yes C11 C46 H46 120.5(6) . . . yes C48 C46 H46 120.1(6) . . . yes C44 C47 H47 115.5(7) . . . yes C55 C47 H47 114.9(7) . . . yes C30 C48 H48 117.6(6) . . . yes C46 C48 H48 122.2(7) . . . yes C29 C49 H49 121.7(6) . . . yes C45 C49 H49 119.5(6) . . . yes C31 C50 H50 115.5(7) . . . yes C55 C50 H50 115.6(7) . . . yes C33 C51 H51 112.2(7) . . . yes C54 C51 H51 116.3(7) . . . yes C34 C52 H52 119.9(6) . . . yes C38 C52 H52 119.7(6) . . . yes C19 C53 H53 120.1(6) . . . yes C26 C53 H53 119.4(6) . . . yes C51 C54 H54 118.6(7) . . . yes C56 C54 H54 117.6(7) . . . yes C47 C55 H55 116.8(7) . . . yes C50 C55 H55 116.3(7) . . . yes C28 C56 H56 112.1(7) . . . yes C54 C56 H56 117.3(7) . . . yes 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 N5 H56 2.882(4) 1_555 6_756 ? C23 H36 2.939(6) 1_555 2_756 ? C29 H48 2.817(6) 1_555 7_655 ? C30 H51 2.921(5) 1_555 1_556 ? C32 H30 2.881(6) 1_555 4_566 ? C35 H39 2.886(6) 1_555 6_756 ? C37 H51 2.739(5) 1_555 1_556 ? C40 H53 2.904(6) 1_555 2_755 ? C42 H39 2.883(6) 1_555 6_756 ? C43 H33 2.925(6) 1_555 4_565 ? C43 H26 2.937(6) 1_555 2_755 ? C50 H45 2.874(6) 1_555 1_556 ? C51 H41 2.902(7) 1_555 2_755 ? H33 H43 2.6578 1_555 4_555 ? H33 H40 2.8805 1_555 4_555 ? H51 H37 2.7247 1_555 1_554 ? H54 H16 2.6067 1_555 1_554 ? H56 H46 2.8603 1_555 6_755 ? H56 H25 2.8485 1_555 1_554 ? H46 H49 2.6629 1_555 4_555 ? H46 H29 2.6042 1_555 7_645 ? H48 H45 2.8994 1_555 4_555 ? H48 H29 2.4871 1_555 7_645 ? H48 H31 2.9207 1_555 4_556 ? H30 H32 2.8723 1_555 4_556 ? H37 H22 2.5139 1_555 3_745 ? H22 H22 2.7895 1_555 3_745 ? H16 H41 2.6716 1_555 2_756 ? H16 H36 2.7158 1_555 2_756 ? H42 H21 2.8159 1_555 6_756 ? H42 H39 2.6695 1_555 6_756 ? H42 H27 2.6864 1_555 6_756 ? H35 H39 2.6978 1_555 6_756 ? H35 H55 2.8531 1_555 6_755 ? H17 H17 2.6827 1_555 3_745 ? H17 H43 2.8811 1_555 2_755 ? H34 H40 2.9083 1_555 2_755 ? H52 H24 2.7985 1_555 2_755 ? H52 H45 2.8267 1_555 2_755 ? H38 H44 2.8711 1_555 2_756 ? H38 H32 2.8134 1_555 2_756 ? H23 H36 2.8746 1_555 2_756 ? H26 H43 2.9102 1_555 2_755 ? H27 H50 2.7775 1_555 6_755 ? H53 H19 2.4494 1_555 2_755 ? H24 H55 2.6147 1_555 1_554 ? H45 H50 2.7211 1_555 1_554 ? H49 H18 2.9322 1_555 6_755 ? H44 H36 2.8441 1_555 2_756 ? H44 H32 2.8633 1_555 2_756 ? N5 H56 2.882(4) 1_555 6_756 ? C23 H36 2.939(6) 1_555 2_756 ? C29 H48 2.817(6) 1_555 7_655 ? C30 H51 2.921(5) 1_555 1_556 ? C32 H30 2.881(6) 1_555 4_566 ? C35 H39 2.886(6) 1_555 6_756 ? C37 H51 2.739(5) 1_555 1_556 ? C40 H53 2.904(6) 1_555 2_755 ? C42 H39 2.883(6) 1_555 6_756 ? C43 H33 2.925(6) 1_555 4_565 ? C43 H26 2.937(6) 1_555 2_755 ? C50 H45 2.874(6) 1_555 1_556 ? C51 H41 2.902(7) 1_555 2_755 ? H33 H43 2.6578 1_555 4_555 ? H33 H40 2.8805 1_555 4_555 ? H51 H37 2.7247 1_555 1_554 ? H54 H16 2.6067 1_555 1_554 ? H56 H46 2.8603 1_555 6_755 ? H56 H25 2.8485 1_555 1_554 ? H46 H49 2.6629 1_555 4_555 ? H46 H29 2.6042 1_555 7_645 ? H48 H45 2.8994 1_555 4_555 ? H48 H29 2.4871 1_555 7_645 ? H48 H31 2.9207 1_555 4_556 ? H30 H32 2.8723 1_555 4_556 ? H37 H22 2.5139 1_555 3_745 ? H22 H22 2.7895 1_555 3_745 ? H16 H41 2.6716 1_555 2_756 ? H16 H36 2.7158 1_555 2_756 ? H42 H21 2.8159 1_555 6_756 ? H42 H39 2.6695 1_555 6_756 ? H42 H27 2.6864 1_555 6_756 ? H35 H39 2.6978 1_555 6_756 ? H35 H55 2.8531 1_555 6_755 ? H17 H17 2.6827 1_555 3_745 ? H17 H43 2.8811 1_555 2_755 ? H34 H40 2.9083 1_555 2_755 ? H52 H24 2.7985 1_555 2_755 ? H52 H45 2.8267 1_555 2_755 ? H38 H44 2.8711 1_555 2_756 ? H38 H32 2.8134 1_555 2_756 ? H23 H36 2.8746 1_555 2_756 ? H26 H43 2.9102 1_555 2_755 ? H27 H50 2.7775 1_555 6_755 ? H53 H19 2.4494 1_555 2_755 ? H24 H55 2.6147 1_555 1_554 ? H45 H50 2.7211 1_555 1_554 ? H49 H18 2.9322 1_555 6_755 ? H44 H36 2.8441 1_555 2_756 ? H44 H32 2.8633 1_555 2_756 ? #===================================================