####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_IPD16_8_1_10mer_1_refine3_hydro _audit_block_doi 10.5517/ccdc.csd.cc2g7g06 _database_code_depnum_ccdc_archive 'CCDC 2271277' loop_ _citation_id _citation_doi _citation_year 1 10.1038/s41467-025-59940-7 2025 loop_ _audit_author_name _audit_author_address 'Asim Bera' ;University of Washington United States of America ; _audit_update_record ; 2023-06-20 deposited with the CCDC. 2026-03-03 downloaded from the CCDC. ; _audit_creation_method SHELXL-2019/3 _shelx_SHELXL_version_number 2019/3 _chemical_name_systematic RH10.1 _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C47 H77 N9 O9' _chemical_formula_weight 912.17 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0037 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0071 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0122 0.0066 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 13.720(3) _cell_length_b 14.520(3) _cell_length_c 29.680(6) _cell_angle_alpha 90.00(3) _cell_angle_beta 90.00(3) _cell_angle_gamma 90.00(3) _cell_volume 5913(2) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 0.256 _exptl_crystal_F_000 494 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_absorpt_coefficient_mu 0.019 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.72932 _diffrn_radiation_type ? _diffrn_source ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 61849 _diffrn_reflns_av_unetI/netI 0.0227 _diffrn_reflns_av_R_equivalents 0.0496 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.408 _diffrn_reflns_theta_max 26.236 _diffrn_reflns_theta_full 25.950 _diffrn_measured_fraction_theta_max 0.965 _diffrn_measured_fraction_theta_full 0.978 _diffrn_reflns_Laue_measured_fraction_max 0.965 _diffrn_reflns_Laue_measured_fraction_full 0.978 _diffrn_reflns_point_group_measured_fraction_max 0.533 _diffrn_reflns_point_group_measured_fraction_full 0.541 _reflns_number_total 5876 _reflns_number_gt 5750 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max 0.000 _reflns_Friedel_fraction_full 0.000 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+3.5952P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; No quotients, so Flack parameter determined by classical intensity fit ; _refine_ls_abs_structure_Flack 0.8(9) _chemical_absolute_configuration ? _refine_ls_number_reflns 5876 _refine_ls_number_parameters 759 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0489 _refine_ls_R_factor_gt 0.0482 _refine_ls_wR_factor_ref 0.1284 _refine_ls_wR_factor_gt 0.1275 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.035 _refine_ls_shift/su_max 6.155 _refine_ls_shift/su_mean 0.008 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N_1 N 0.3885(2) 0.72176(18) 0.26011(9) 0.0208(6) Uani 1 1 d . . . A 1 H_1 H 0.409136 0.771789 0.272328 0.025 Uiso 1 1 calc R U . A 1 CA_1 C 0.4539(3) 0.6428(2) 0.25677(11) 0.0236(7) Uani 1 1 d . . . A 1 HA_1 H 0.456860 0.623270 0.225197 0.028 Uiso 1 1 calc R U . A 1 C_1 C 0.4176(2) 0.5613(2) 0.28533(11) 0.0215(7) Uani 1 1 d . . . A 1 O_1 O 0.4471(2) 0.48319(16) 0.27786(9) 0.0326(6) Uani 1 1 d . . . A 1 CB_1 C 0.5569(3) 0.6700(2) 0.27193(12) 0.0262(8) Uani 1 1 d . . . A 1 HB1_1 H 0.597799 0.615568 0.272233 0.031 Uiso 1 1 calc R U . A 1 HB2_1 H 0.553816 0.693705 0.302465 0.031 Uiso 1 1 calc R U . A 1 CG_1 C 0.6037(3) 0.7429(3) 0.24141(13) 0.0327(9) Uani 1 1 d . . . A 1 HG1_1 H 0.621706 0.714585 0.213008 0.039 Uiso 1 1 calc R U . A 1 HG2_1 H 0.556291 0.790757 0.235089 0.039 Uiso 1 1 calc R U . A 1 CD_1 C 0.6936(3) 0.7863(3) 0.26249(14) 0.0367(9) Uani 1 1 d . . . A 1 HD1_1 H 0.736321 0.738457 0.273883 0.044 Uiso 1 1 calc R U . A 1 HD2_1 H 0.728985 0.821059 0.239856 0.044 Uiso 1 1 calc R U . A 1 NE_1 N 0.6649(2) 0.8477(2) 0.29944(10) 0.0280(7) Uani 1 1 d . . . A 1 HE_1 H 0.609237 0.838371 0.311953 0.034 Uiso 1 1 calc R U . A 1 CZ_1 C 0.7184(3) 0.9156(2) 0.31468(12) 0.0277(8) Uani 1 1 d . . . A 1 NH1_1 N 0.6798(2) 0.9781(2) 0.34170(11) 0.0305(7) Uani 1 1 d . . . A 1 1HH1_1 H 0.619469 0.974154 0.349328 0.037 Uiso 1 1 calc R U . A 1 2HH1_1 H 0.715018 1.022631 0.351660 0.037 Uiso 1 1 calc R U . A 1 NH2_1 N 0.8129(2) 0.9234(2) 0.30336(11) 0.0334(8) Uani 1 1 d . . . A 1 1HH2_1 H 0.839255 0.883264 0.285848 0.040 Uiso 1 1 calc R U . A 1 2HH2_1 H 0.847053 0.968367 0.313640 0.040 Uiso 1 1 calc R U . A 1 N_2 N 0.35502(18) 0.58341(18) 0.31857(9) 0.0187(6) Uani 1 1 d . . . A 1 H_2 H 0.334258 0.639193 0.320203 0.022 Uiso 1 1 calc R U . A 1 CA_2 C 0.3210(2) 0.5176(2) 0.35168(10) 0.0189(7) Uani 1 1 d . . . A 1 HA_2 H 0.339842 0.455856 0.341526 0.023 Uiso 1 1 calc R U . A 1 C_2 C 0.2102(2) 0.5204(2) 0.35541(11) 0.0185(7) Uani 1 1 d . . . A 1 O_2 O 0.16717(16) 0.50270(15) 0.39070(7) 0.0200(5) Uani 1 1 d . . . A 1 CB_2 C 0.3681(2) 0.5345(3) 0.39776(11) 0.0263(8) Uani 1 1 d . . . A 1 HB1_2 H 0.352980 0.596509 0.407746 0.032 Uiso 1 1 calc R U . A 1 HB2_2 H 0.341209 0.491740 0.419551 0.032 Uiso 1 1 calc R U . A 1 CG_2 C 0.4771(2) 0.5226(3) 0.39569(11) 0.0245(8) Uani 1 1 d . . . A 1 CD1_2 C 0.5442(2) 0.5906(3) 0.39059(11) 0.0256(8) Uani 1 1 d . . . A 1 HD1_2 H 0.529689 0.652977 0.388308 0.031 Uiso 1 1 calc R U . A 1 CD2_2 C 0.5290(2) 0.4371(3) 0.39644(11) 0.0247(8) Uani 1 1 d . . . A 1 CE2_2 C 0.6295(2) 0.4594(3) 0.39258(11) 0.0248(8) Uani 1 1 d . . . A 1 CE3_2 C 0.5027(3) 0.3440(3) 0.39882(12) 0.0317(9) Uani 1 1 d . . . A 1 HE3_2 H 0.437320 0.327540 0.400562 0.038 Uiso 1 1 calc R U . A 1 NE1_2 N 0.6366(2) 0.5542(2) 0.38929(10) 0.0265(7) Uani 1 1 d . . . A 1 HE1_2 H 0.689849 0.585132 0.386838 0.032 Uiso 1 1 calc R U . A 1 CZ2_2 C 0.7010(3) 0.3916(3) 0.39280(11) 0.0301(8) Uani 1 1 d . . . A 1 HZ2_2 H 0.766661 0.407020 0.390774 0.036 Uiso 1 1 calc R U . A 1 CZ3_2 C 0.5736(3) 0.2769(3) 0.39857(14) 0.0368(9) Uani 1 1 d . . . A 1 HZ3_2 H 0.556132 0.215076 0.400075 0.044 Uiso 1 1 calc R U . A 1 CH2_2 C 0.6724(3) 0.3019(3) 0.39605(13) 0.0347(9) Uani 1 1 d . . . A 1 HH2_2 H 0.719653 0.255955 0.396619 0.042 Uiso 1 1 calc R U . A 1 N_3 N 0.16142(19) 0.53970(19) 0.31704(9) 0.0196(6) Uani 1 1 d . . . A 1 H_3 H 0.192369 0.545965 0.292033 0.024 Uiso 1 1 calc R U . A 1 CA_3 C 0.0557(2) 0.5498(2) 0.31848(11) 0.0191(7) Uani 1 1 d . . . A 1 HA_3 H 0.039439 0.599730 0.339397 0.023 Uiso 1 1 calc R U . A 1 C_3 C 0.0073(2) 0.4619(2) 0.33493(10) 0.0157(6) Uani 1 1 d . . . A 1 O_3 O -0.07180(15) 0.46513(15) 0.35522(7) 0.0187(5) Uani 1 1 d . . . A 1 CB_3 C 0.0167(3) 0.5748(2) 0.27187(12) 0.0274(8) Uani 1 1 d . . . A 1 HB1_3 H 0.064683 0.610272 0.255953 0.041 Uiso 1 1 calc R U . A 1 HB2_3 H -0.041885 0.610411 0.275006 0.041 Uiso 1 1 calc R U . A 1 HB3_3 H 0.002791 0.519524 0.255351 0.041 Uiso 1 1 calc R U . A 1 N_4 N 0.05153(19) 0.38257(17) 0.32490(8) 0.0165(6) Uani 1 1 d . . . A 1 H_4 H 0.104388 0.384201 0.309347 0.020 Uiso 1 1 calc R U . A 1 CA_4 C 0.0142(2) 0.2939(2) 0.33912(11) 0.0173(7) Uani 1 1 d . . . A 1 HA_4 H -0.049193 0.285337 0.324524 0.021 Uiso 1 1 calc R U . A 1 C_4 C -0.0017(2) 0.28517(19) 0.38977(10) 0.0145(6) Uani 1 1 d . . . A 1 O_4 O -0.06065(16) 0.22829(14) 0.40421(7) 0.0210(5) Uani 1 1 d . . . A 1 CB_4 C 0.0811(2) 0.2162(2) 0.32272(11) 0.0209(7) Uani 1 1 d . . . A 1 HB1_4 H 0.052714 0.157487 0.331054 0.025 Uiso 1 1 calc R U . A 1 HB2_4 H 0.085024 0.218444 0.290111 0.025 Uiso 1 1 calc R U . A 1 CG_4 C 0.1839(2) 0.2224(2) 0.34225(10) 0.0205(7) Uani 1 1 d . . . A 1 OD1_4 O 0.22891(17) 0.29393(16) 0.34354(8) 0.0258(6) Uani 1 1 d . . . A 1 OD2_4 O 0.2158(2) 0.14333(16) 0.35722(10) 0.0335(7) Uani 1 1 d . . . A 1 N_5 N 0.05204(17) 0.33927(16) 0.41663(8) 0.0139(6) Uani 1 1 d . . . A 1 H_5 H 0.090841 0.378707 0.404559 0.017 Uiso 1 1 calc R U . A 1 CA_5 C 0.0470(2) 0.33354(19) 0.46558(10) 0.0148(6) Uani 1 1 d . . . A 1 HA_5 H 0.033095 0.269453 0.473715 0.018 Uiso 1 1 calc R U . A 1 C_5 C -0.0329(2) 0.39387(19) 0.48573(10) 0.0160(7) Uani 1 1 d . . . A 1 O_5 O -0.04314(17) 0.39873(16) 0.52666(7) 0.0244(6) Uani 1 1 d . . . A 1 CB_5 C 0.1454(2) 0.3599(2) 0.48641(10) 0.0165(7) Uani 1 1 d . . . A 1 HB1_5 H 0.157927 0.424399 0.480092 0.020 Uiso 1 1 calc R U . A 1 HB2_5 H 0.140965 0.353077 0.518855 0.020 Uiso 1 1 calc R U . A 1 CG_5 C 0.2317(2) 0.3032(2) 0.46948(10) 0.0176(7) Uani 1 1 d . . . A 1 HG_5 H 0.241612 0.316972 0.437484 0.021 Uiso 1 1 calc R U . A 1 CD1_5 C 0.3234(2) 0.3314(2) 0.49520(12) 0.0242(7) Uani 1 1 d . . . A 1 1HD1_5 H 0.333923 0.396347 0.491715 0.036 Uiso 1 1 calc R U . A 1 2HD1_5 H 0.378498 0.298370 0.483482 0.036 Uiso 1 1 calc R U . A 1 3HD1_5 H 0.315468 0.317125 0.526571 0.036 Uiso 1 1 calc R U . A 1 CD2_5 C 0.2134(2) 0.1996(2) 0.47436(12) 0.0233(7) Uani 1 1 d . . . A 1 1HD2_5 H 0.266447 0.166173 0.461080 0.035 Uiso 1 1 calc R U . A 1 2HD2_5 H 0.153758 0.183667 0.459339 0.035 Uiso 1 1 calc R U . A 1 3HD2_5 H 0.208417 0.184153 0.505722 0.035 Uiso 1 1 calc R U . A 1 N_6 N -0.08843(18) 0.44280(17) 0.45698(9) 0.0155(6) Uani 1 1 d . . . A 1 H_6 H -0.081013 0.436019 0.428400 0.019 Uiso 1 1 calc R U . A 1 CA_6 C -0.1606(2) 0.5069(2) 0.47398(11) 0.0178(7) Uani 1 1 d . . . A 1 HA1_6 H -0.187526 0.482197 0.501694 0.021 Uiso 1 1 calc R U . A 1 HA2_6 H -0.213340 0.511000 0.452305 0.021 Uiso 1 1 calc R U . A 1 C_6 C -0.1224(2) 0.6038(2) 0.48325(10) 0.0178(7) Uani 1 1 d . . . A 1 O_6 O -0.17459(17) 0.66034(15) 0.50198(8) 0.0245(6) Uani 1 1 d . . . A 1 N_7 N -0.0302(2) 0.61938(17) 0.47018(9) 0.0205(6) Uani 1 1 d . . . A 1 H_7 H 0.000274 0.576039 0.456329 0.025 Uiso 1 1 calc R U . A 1 CA_7 C 0.0208(2) 0.7051(2) 0.47814(11) 0.0190(7) Uani 1 1 d . . . A 1 HA_7 H -0.003073 0.732973 0.506123 0.023 Uiso 1 1 calc R U . A 1 C_7 C 0.0043(2) 0.7719(2) 0.43912(11) 0.0193(7) Uani 1 1 d . . . A 1 O_7 O -0.01784(17) 0.74585(15) 0.40087(7) 0.0235(6) Uani 1 1 d . . . A 1 CB_7 C 0.1305(2) 0.6849(2) 0.48266(11) 0.0207(7) Uani 1 1 d . . . A 1 HB1_7 H 0.151358 0.649071 0.456818 0.025 Uiso 1 1 calc R U . A 1 HB2_7 H 0.165838 0.742766 0.482088 0.025 Uiso 1 1 calc R U . A 1 CG_7 C 0.1576(2) 0.6328(2) 0.52562(12) 0.0233(7) Uani 1 1 d . . . A 1 HG_7 H 0.117611 0.576926 0.527315 0.028 Uiso 1 1 calc R U . A 1 CD1_7 C 0.2647(3) 0.6043(2) 0.52309(14) 0.0306(8) Uani 1 1 d . . . A 1 1HD1_7 H 0.304316 0.650831 0.536943 0.046 Uiso 1 1 calc R U . A 1 2HD1_7 H 0.283404 0.597248 0.492119 0.046 Uiso 1 1 calc R U . A 1 3HD1_7 H 0.273557 0.546907 0.538622 0.046 Uiso 1 1 calc R U . A 1 CD2_7 C 0.1387(3) 0.6902(3) 0.56753(12) 0.0355(9) Uani 1 1 d . . . A 1 1HD2_7 H 0.192569 0.731133 0.572472 0.053 Uiso 1 1 calc R U . A 1 2HD2_7 H 0.131366 0.650290 0.593094 0.053 Uiso 1 1 calc R U . A 1 3HD2_7 H 0.080130 0.725469 0.563493 0.053 Uiso 1 1 calc R U . A 1 N_8 N 0.0211(2) 0.86142(17) 0.44861(9) 0.0184(6) Uani 1 1 d . . . A 1 CA_8 C 0.0102(2) 0.93047(19) 0.41281(11) 0.0192(7) Uani 1 1 d . . . A 1 HA_8 H -0.050533 0.919625 0.396242 0.023 Uiso 1 1 calc R U . A 1 C_8 C 0.0959(3) 0.9300(2) 0.38043(11) 0.0224(7) Uani 1 1 d . . . A 1 O_8 O 0.08414(19) 0.95274(18) 0.34075(8) 0.0311(6) Uani 1 1 d . . . A 1 CB_8 C 0.0033(2) 1.0217(2) 0.43900(11) 0.0226(7) Uani 1 1 d . . . A 1 HB1_8 H 0.033270 1.071530 0.422228 0.027 Uiso 1 1 calc R U . A 1 HB2_8 H -0.064082 1.037453 0.445178 0.027 Uiso 1 1 calc R U . A 1 CG_8 C 0.0589(2) 1.0029(2) 0.48271(11) 0.0231(7) Uani 1 1 d . . . A 1 HG1_8 H 0.128492 1.010621 0.478410 0.028 Uiso 1 1 calc R U . A 1 HG2_8 H 0.037314 1.043680 0.506589 0.028 Uiso 1 1 calc R U . A 1 CD_8 C 0.0339(2) 0.9029(2) 0.49351(11) 0.0215(7) Uani 1 1 d . . . A 1 HD1_8 H 0.086453 0.873299 0.509894 0.026 Uiso 1 1 calc R U . A 1 HD2_8 H -0.025493 0.898803 0.511105 0.026 Uiso 1 1 calc R U . A 1 N_9 N 0.1844(2) 0.90845(19) 0.39722(9) 0.0225(6) Uani 1 1 d . . . A 1 H_9 H 0.191151 0.894539 0.425208 0.027 Uiso 1 1 calc R U . A 1 CA_9 C 0.2681(2) 0.9091(2) 0.36715(11) 0.0216(7) Uani 1 1 d . . . A 1 HA_9 H 0.272441 0.969482 0.352484 0.026 Uiso 1 1 calc R U . A 1 C_9 C 0.2529(2) 0.8355(2) 0.33136(11) 0.0216(7) Uani 1 1 d . . . A 1 O_9 O 0.23265(19) 0.75570(15) 0.34179(8) 0.0266(6) Uani 1 1 d . . . A 1 CB_9 C 0.3632(3) 0.8903(3) 0.39244(12) 0.0281(8) Uani 1 1 d . . . A 1 HB1_9 H 0.370980 0.933858 0.416965 0.034 Uiso 1 1 calc R U . A 1 HB2_9 H 0.362697 0.828552 0.404865 0.034 Uiso 1 1 calc R U . A 1 CG_9 C 0.4462(2) 0.9007(3) 0.35862(12) 0.0268(8) Uani 1 1 d . . . A 1 OD1_9 O 0.47880(19) 0.98089(19) 0.35225(9) 0.0335(7) Uani 1 1 d . . . A 1 OD2_9 O 0.47454(18) 0.83047(19) 0.33781(9) 0.0323(6) Uani 1 1 d . . . A 1 N_10 N 0.2637(2) 0.86142(18) 0.28827(9) 0.0207(6) Uani 1 1 d . . . A 1 CA_10 C 0.2302(2) 0.7984(2) 0.25305(11) 0.0228(7) Uani 1 1 d . . . A 1 HA_10 H 0.166173 0.774498 0.261770 0.027 Uiso 1 1 calc R U . A 1 C_10 C 0.2969(2) 0.7180(2) 0.24455(10) 0.0219(7) Uani 1 1 d . . . A 1 O_10 O 0.2664(2) 0.64988(17) 0.22387(9) 0.0344(7) Uani 1 1 d . . . A 1 CB_10 C 0.2170(3) 0.8611(3) 0.21257(12) 0.0333(9) Uani 1 1 d . . . A 1 HB1_10 H 0.151329 0.885750 0.211522 0.040 Uiso 1 1 calc R U . A 1 HB2_10 H 0.230033 0.828292 0.184738 0.040 Uiso 1 1 calc R U . A 1 CG_10 C 0.2916(3) 0.9376(3) 0.22012(11) 0.0336(9) Uani 1 1 d . . . A 1 HG1_10 H 0.356489 0.917908 0.211441 0.040 Uiso 1 1 calc R U . A 1 HG2_10 H 0.274532 0.992582 0.203308 0.040 Uiso 1 1 calc R U . A 1 CD_10 C 0.2852(3) 0.9544(2) 0.27068(11) 0.0260(8) Uani 1 1 d . . . A 1 HD1_10 H 0.346328 0.977632 0.282527 0.031 Uiso 1 1 calc R U . A 1 HD2_10 H 0.233425 0.997369 0.277916 0.031 Uiso 1 1 calc R U . A 1 O1_11 O -0.17326(18) 0.63070(17) 0.36839(9) 0.0317(6) Uani 1 1 d . . . B 1 O2_11 O 0.38916(19) 0.12720(18) 0.38524(9) 0.0323(6) Uani 1 1 d . . . C 1 O3_11 O 0.15197(19) 0.60126(16) 0.15236(9) 0.0329(7) Uani 1 1 d . . . D 1 O4_11 O -0.0172(2) 0.8000(2) 0.29982(10) 0.0468(8) Uani 1 1 d . . . E 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N_1 0.0187(14) 0.0153(13) 0.0285(13) -0.0015(11) 0.0036(11) -0.0040(11) CA_1 0.0207(16) 0.0208(16) 0.0294(16) -0.0034(13) 0.0074(13) -0.0026(14) C_1 0.0166(15) 0.0189(16) 0.0290(16) -0.0007(13) 0.0003(13) -0.0014(13) O_1 0.0358(14) 0.0189(12) 0.0433(14) -0.0022(10) 0.0111(12) 0.0032(11) CB_1 0.0186(16) 0.0211(16) 0.0390(18) -0.0042(14) 0.0067(14) 0.0001(14) CG_1 0.0260(19) 0.0341(19) 0.0380(18) -0.0075(16) 0.0101(16) -0.0103(16) CD_1 0.0261(19) 0.041(2) 0.043(2) -0.0094(18) 0.0121(16) -0.0086(18) NE_1 0.0199(14) 0.0275(15) 0.0368(16) -0.0040(13) 0.0079(12) -0.0046(13) CZ_1 0.0206(17) 0.0249(17) 0.0375(18) 0.0058(14) 0.0019(14) -0.0026(14) NH1_1 0.0233(15) 0.0238(15) 0.0445(17) -0.0029(13) 0.0037(13) -0.0056(13) NH2_1 0.0215(16) 0.0261(15) 0.0526(18) -0.0061(14) 0.0070(14) -0.0054(13) N_2 0.0129(13) 0.0130(12) 0.0302(13) 0.0010(11) 0.0021(10) -0.0017(10) CA_2 0.0121(14) 0.0167(14) 0.0280(15) 0.0021(12) -0.0017(12) -0.0033(12) C_2 0.0161(15) 0.0115(13) 0.0278(16) 0.0004(12) -0.0008(13) -0.0030(12) O_2 0.0134(10) 0.0178(11) 0.0289(11) 0.0013(9) 0.0006(9) -0.0037(9) CB_2 0.0138(15) 0.0363(19) 0.0288(17) -0.0019(15) 0.0017(13) -0.0033(14) CG_2 0.0152(16) 0.0351(19) 0.0232(15) -0.0014(14) -0.0029(12) -0.0061(14) CD1_2 0.0164(16) 0.0323(18) 0.0282(16) -0.0049(14) -0.0016(13) -0.0029(15) CD2_2 0.0141(15) 0.038(2) 0.0219(15) 0.0021(14) -0.0022(12) -0.0055(14) CE2_2 0.0157(16) 0.0361(19) 0.0224(15) 0.0013(14) -0.0018(13) -0.0075(15) CE3_2 0.0170(16) 0.039(2) 0.0390(19) 0.0089(16) -0.0014(15) -0.0089(16) NE1_2 0.0133(13) 0.0326(16) 0.0338(15) -0.0045(13) -0.0012(12) -0.0088(12) CZ2_2 0.0158(16) 0.043(2) 0.0317(17) 0.0004(16) -0.0026(14) -0.0056(16) CZ3_2 0.027(2) 0.034(2) 0.049(2) 0.0111(18) -0.0021(17) -0.0067(17) CH2_2 0.0200(17) 0.043(2) 0.042(2) 0.0085(17) -0.0035(15) 0.0005(17) N_3 0.0104(13) 0.0196(13) 0.0289(13) 0.0044(11) -0.0005(10) -0.0037(11) CA_3 0.0100(15) 0.0141(14) 0.0333(17) 0.0054(12) -0.0028(12) -0.0006(12) C_3 0.0097(14) 0.0150(14) 0.0225(14) 0.0013(11) -0.0042(11) 0.0004(11) O_3 0.0097(10) 0.0145(10) 0.0318(11) 0.0013(9) -0.0004(8) 0.0012(8) CB_3 0.0192(16) 0.0265(17) 0.0365(18) 0.0117(14) -0.0049(14) -0.0030(14) N_4 0.0100(12) 0.0151(13) 0.0244(12) 0.0024(10) -0.0004(10) -0.0005(10) CA_4 0.0108(14) 0.0109(14) 0.0301(16) -0.0010(12) -0.0032(12) -0.0007(12) C_4 0.0077(13) 0.0051(12) 0.0306(15) -0.0004(11) -0.0019(11) 0.0017(11) O_4 0.0191(11) 0.0130(10) 0.0310(11) -0.0006(9) -0.0021(9) -0.0066(9) CB_4 0.0201(16) 0.0157(15) 0.0269(15) -0.0050(12) -0.0010(13) 0.0014(13) CG_4 0.0183(15) 0.0172(15) 0.0260(15) -0.0054(12) 0.0013(13) 0.0066(13) OD1_4 0.0164(11) 0.0197(12) 0.0414(13) -0.0006(10) 0.0009(10) 0.0007(10) OD2_4 0.0311(14) 0.0149(11) 0.0546(16) -0.0011(11) -0.0118(12) 0.0050(11) N_5 0.0091(11) 0.0085(11) 0.0242(13) 0.0009(9) -0.0004(10) -0.0028(9) CA_5 0.0112(14) 0.0075(12) 0.0258(15) 0.0007(11) -0.0001(12) -0.0010(11) C_5 0.0108(14) 0.0085(13) 0.0287(15) 0.0002(11) 0.0001(11) -0.0063(11) O_5 0.0204(11) 0.0276(12) 0.0254(11) 0.0004(9) 0.0025(9) 0.0019(10) CB_5 0.0120(15) 0.0118(14) 0.0257(15) -0.0007(11) -0.0043(12) -0.0021(12) CG_5 0.0109(14) 0.0148(15) 0.0270(15) 0.0013(12) -0.0019(12) 0.0013(12) CD1_5 0.0128(15) 0.0228(16) 0.0371(17) 0.0037(14) -0.0062(13) -0.0018(13) CD2_5 0.0178(15) 0.0138(15) 0.0384(17) 0.0003(13) -0.0005(13) 0.0042(13) N_6 0.0115(12) 0.0096(11) 0.0253(12) -0.0012(10) 0.0003(10) 0.0002(10) CA_6 0.0105(14) 0.0114(14) 0.0315(15) -0.0006(12) 0.0003(12) 0.0025(12) C_6 0.0131(14) 0.0116(14) 0.0287(15) 0.0020(12) -0.0025(12) 0.0023(12) O_6 0.0187(11) 0.0152(11) 0.0397(13) -0.0038(10) -0.0007(10) 0.0046(9) N_7 0.0176(13) 0.0077(11) 0.0363(15) -0.0013(10) 0.0028(11) -0.0011(10) CA_7 0.0149(15) 0.0086(13) 0.0334(16) -0.0008(12) 0.0005(13) -0.0032(12) C_7 0.0104(14) 0.0138(14) 0.0337(16) 0.0006(13) 0.0017(13) -0.0023(12) O_7 0.0228(12) 0.0162(11) 0.0314(12) -0.0038(9) -0.0036(10) -0.0046(10) CB_7 0.0156(15) 0.0117(14) 0.0349(17) 0.0003(13) 0.0030(13) -0.0021(12) CG_7 0.0198(16) 0.0120(14) 0.0382(18) 0.0019(13) -0.0004(14) 0.0022(12) CD1_7 0.0216(17) 0.0221(17) 0.048(2) -0.0014(15) -0.0048(15) 0.0033(14) CD2_7 0.040(2) 0.032(2) 0.0342(19) 0.0022(15) -0.0010(16) 0.0119(18) N_8 0.0175(13) 0.0097(12) 0.0280(13) -0.0004(10) 0.0021(11) -0.0011(10) CA_8 0.0180(15) 0.0086(14) 0.0311(16) 0.0005(12) 0.0013(13) 0.0002(12) C_8 0.0220(17) 0.0158(15) 0.0296(16) -0.0011(13) 0.0032(13) -0.0007(13) O_8 0.0301(13) 0.0320(14) 0.0312(13) 0.0029(11) 0.0025(11) 0.0024(11) CB_8 0.0226(16) 0.0110(14) 0.0343(16) -0.0015(12) 0.0042(14) 0.0020(13) CG_8 0.0220(16) 0.0115(14) 0.0358(17) -0.0032(13) 0.0029(14) -0.0009(13) CD_8 0.0218(16) 0.0147(15) 0.0281(16) -0.0012(12) 0.0030(13) -0.0026(13) N_9 0.0188(14) 0.0217(13) 0.0269(13) 0.0013(11) 0.0049(11) 0.0023(12) CA_9 0.0178(16) 0.0198(15) 0.0271(15) 0.0017(13) 0.0037(13) 0.0018(13) C_9 0.0131(15) 0.0220(16) 0.0297(16) -0.0005(13) 0.0052(12) 0.0020(13) O_9 0.0301(13) 0.0150(11) 0.0347(12) 0.0027(9) 0.0078(11) -0.0018(10) CB_9 0.0230(17) 0.0335(19) 0.0278(16) -0.0019(14) -0.0005(14) 0.0024(15) CG_9 0.0155(16) 0.0335(19) 0.0315(17) -0.0038(15) -0.0029(14) 0.0016(15) OD1_9 0.0239(13) 0.0357(15) 0.0408(14) -0.0057(12) 0.0050(11) -0.0005(11) OD2_9 0.0206(12) 0.0355(14) 0.0408(13) -0.0095(12) 0.0055(11) -0.0021(11) N_10 0.0188(14) 0.0146(13) 0.0288(14) 0.0016(11) 0.0006(11) 0.0015(11) CA_10 0.0176(15) 0.0238(16) 0.0268(15) 0.0024(13) -0.0043(13) -0.0047(14) C_10 0.0242(17) 0.0200(15) 0.0214(14) 0.0023(12) -0.0022(13) -0.0084(14) O_10 0.0353(15) 0.0259(13) 0.0420(14) -0.0085(11) -0.0115(12) -0.0001(12) CB_10 0.042(2) 0.0261(18) 0.0320(17) 0.0035(15) -0.0121(16) -0.0054(17) CG_10 0.043(2) 0.0326(19) 0.0256(16) 0.0067(15) -0.0054(16) -0.0130(18) CD_10 0.0270(17) 0.0200(16) 0.0308(17) 0.0044(13) -0.0026(14) -0.0057(14) O1_11 0.0189(12) 0.0240(12) 0.0521(15) -0.0048(11) -0.0007(11) 0.0010(10) O2_11 0.0283(14) 0.0315(13) 0.0370(13) -0.0014(11) -0.0070(11) 0.0042(11) O3_11 0.0346(15) 0.0191(12) 0.0451(14) 0.0001(11) -0.0147(12) 0.0062(11) O4_11 0.0455(18) 0.0469(17) 0.0481(16) -0.0046(14) 0.0022(14) 0.0121(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N_1 C_10 1.340(4) . ? N_1 CA_1 1.460(4) . ? CA_1 CB_1 1.534(5) . ? CA_1 C_1 1.538(5) . ? C_1 O_1 1.225(4) . ? C_1 N_2 1.347(4) . ? CB_1 CG_1 1.534(5) . ? CG_1 CD_1 1.520(6) . ? CD_1 NE_1 1.467(5) . ? NE_1 CZ_1 1.310(5) . ? CZ_1 NH1_1 1.321(5) . ? CZ_1 NH2_1 1.345(5) . ? N_2 CA_2 1.448(4) . ? CA_2 C_2 1.525(4) . ? CA_2 CB_2 1.533(5) . ? C_2 O_2 1.229(4) . ? C_2 N_3 1.350(4) . ? CB_2 CG_2 1.507(5) . ? CG_2 CD1_2 1.358(5) . ? CG_2 CD2_2 1.431(5) . ? CD1_2 NE1_2 1.374(5) . ? CD2_2 CE3_2 1.401(5) . ? CD2_2 CE2_2 1.421(5) . ? CE2_2 NE1_2 1.383(5) . ? CE2_2 CZ2_2 1.390(5) . ? CE3_2 CZ3_2 1.377(6) . ? CZ2_2 CH2_2 1.364(6) . ? CZ3_2 CH2_2 1.405(6) . ? N_3 CA_3 1.459(4) . ? CA_3 C_3 1.519(4) . ? CA_3 CB_3 1.527(5) . ? C_3 O_3 1.242(4) . ? C_3 N_4 1.336(4) . ? N_4 CA_4 1.448(4) . ? CA_4 C_4 1.525(4) . ? CA_4 CB_4 1.533(4) . ? C_4 O_4 1.233(4) . ? C_4 N_5 1.340(4) . ? CB_4 CG_4 1.528(5) . ? CG_4 OD1_4 1.209(4) . ? CG_4 OD2_4 1.306(4) . ? N_5 CA_5 1.457(4) . ? CA_5 C_5 1.525(4) . ? CA_5 CB_5 1.534(4) . ? C_5 O_5 1.225(4) . ? C_5 N_6 1.346(4) . ? CB_5 CG_5 1.528(4) . ? CG_5 CD1_5 1.527(4) . ? CG_5 CD2_5 1.531(4) . ? N_6 CA_6 1.449(4) . ? CA_6 C_6 1.527(4) . ? C_6 O_6 1.223(4) . ? C_6 N_7 1.343(4) . ? N_7 CA_7 1.448(4) . ? CA_7 C_7 1.527(4) . ? CA_7 CB_7 1.539(4) . ? C_7 O_7 1.235(4) . ? C_7 N_8 1.350(4) . ? CB_7 CG_7 1.529(5) . ? CG_7 CD2_7 1.520(5) . ? CG_7 CD1_7 1.528(5) . ? N_8 CA_8 1.468(4) . ? N_8 CD_8 1.473(4) . ? CA_8 C_8 1.520(5) . ? CA_8 CB_8 1.538(4) . ? C_8 O_8 1.234(4) . ? C_8 N_9 1.348(5) . ? CB_8 CG_8 1.529(5) . ? CG_8 CD_8 1.525(4) . ? N_9 CA_9 1.455(4) . ? CA_9 C_9 1.522(5) . ? CA_9 CB_9 1.529(5) . ? C_9 O_9 1.231(4) . ? C_9 N_10 1.341(4) . ? CB_9 CG_9 1.526(5) . ? CG_9 OD2_9 1.254(4) . ? CG_9 OD1_9 1.261(5) . ? N_10 CA_10 1.463(4) . ? N_10 CD_10 1.477(4) . ? CA_10 C_10 1.504(5) . ? CA_10 CB_10 1.518(5) . ? C_10 O_10 1.237(4) . ? CB_10 CG_10 1.528(5) . ? CG_10 CD_10 1.523(5) . ? 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_3 _geom_angle_publ_flag C_10 N_1 CA_1 121.5(3) . . ? N_1 CA_1 CB_1 110.1(3) . . ? N_1 CA_1 C_1 111.5(3) . . ? CB_1 CA_1 C_1 109.5(3) . . ? O_1 C_1 N_2 124.3(3) . . ? O_1 C_1 CA_1 120.4(3) . . ? N_2 C_1 CA_1 115.3(3) . . ? CA_1 CB_1 CG_1 113.0(3) . . ? CD_1 CG_1 CB_1 112.5(3) . . ? NE_1 CD_1 CG_1 110.0(3) . . ? CZ_1 NE_1 CD_1 124.4(3) . . ? NE_1 CZ_1 NH1_1 120.2(3) . . ? NE_1 CZ_1 NH2_1 121.1(3) . . ? NH1_1 CZ_1 NH2_1 118.7(3) . . ? C_1 N_2 CA_2 123.1(3) . . ? N_2 CA_2 C_2 110.7(3) . . ? N_2 CA_2 CB_2 111.3(3) . . ? C_2 CA_2 CB_2 110.6(3) . . ? O_2 C_2 N_3 121.6(3) . . ? O_2 C_2 CA_2 122.3(3) . . ? N_3 C_2 CA_2 116.0(3) . . ? CG_2 CB_2 CA_2 111.3(3) . . ? CD1_2 CG_2 CD2_2 107.1(3) . . ? CD1_2 CG_2 CB_2 126.4(3) . . ? CD2_2 CG_2 CB_2 126.3(3) . . ? CG_2 CD1_2 NE1_2 110.4(3) . . ? CE3_2 CD2_2 CE2_2 118.3(3) . . ? CE3_2 CD2_2 CG_2 135.2(3) . . ? CE2_2 CD2_2 CG_2 106.5(3) . . ? NE1_2 CE2_2 CZ2_2 131.0(3) . . ? NE1_2 CE2_2 CD2_2 107.5(3) . . ? CZ2_2 CE2_2 CD2_2 121.5(3) . . ? CZ3_2 CE3_2 CD2_2 120.0(3) . . ? CD1_2 NE1_2 CE2_2 108.4(3) . . ? CH2_2 CZ2_2 CE2_2 118.3(3) . . ? CE3_2 CZ3_2 CH2_2 119.9(4) . . ? CZ2_2 CH2_2 CZ3_2 121.9(4) . . ? C_2 N_3 CA_3 119.3(3) . . ? N_3 CA_3 C_3 111.0(3) . . ? N_3 CA_3 CB_3 110.2(3) . . ? C_3 CA_3 CB_3 109.8(3) . . ? O_3 C_3 N_4 122.5(3) . . ? O_3 C_3 CA_3 120.4(3) . . ? N_4 C_3 CA_3 117.1(3) . . ? C_3 N_4 CA_4 122.8(2) . . ? N_4 CA_4 C_4 114.3(2) . . ? N_4 CA_4 CB_4 110.5(2) . . ? C_4 CA_4 CB_4 109.7(2) . . ? O_4 C_4 N_5 123.1(3) . . ? O_4 C_4 CA_4 119.5(3) . . ? N_5 C_4 CA_4 117.3(3) . . ? CG_4 CB_4 CA_4 112.9(2) . . ? OD1_4 CG_4 OD2_4 125.0(3) . . ? OD1_4 CG_4 CB_4 122.2(3) . . ? OD2_4 CG_4 CB_4 112.8(3) . . ? C_4 N_5 CA_5 122.2(2) . . ? N_5 CA_5 C_5 113.1(2) . . ? N_5 CA_5 CB_5 110.2(2) . . ? C_5 CA_5 CB_5 109.3(2) . . ? O_5 C_5 N_6 122.2(3) . . ? O_5 C_5 CA_5 120.3(3) . . ? N_6 C_5 CA_5 117.5(3) . . ? CG_5 CB_5 CA_5 114.5(2) . . ? CD1_5 CG_5 CB_5 109.2(2) . . ? CD1_5 CG_5 CD2_5 110.6(3) . . ? CB_5 CG_5 CD2_5 111.8(3) . . ? C_5 N_6 CA_6 120.3(3) . . ? N_6 CA_6 C_6 114.8(2) . . ? O_6 C_6 N_7 124.7(3) . . ? O_6 C_6 CA_6 120.0(3) . . ? N_7 C_6 CA_6 115.3(3) . . ? C_6 N_7 CA_7 123.6(3) . . ? N_7 CA_7 C_7 110.5(3) . . ? N_7 CA_7 CB_7 108.8(2) . . ? C_7 CA_7 CB_7 109.4(3) . . ? O_7 C_7 N_8 121.9(3) . . ? O_7 C_7 CA_7 122.6(3) . . ? N_8 C_7 CA_7 115.3(3) . . ? CG_7 CB_7 CA_7 113.9(3) . . ? CD2_7 CG_7 CD1_7 110.7(3) . . ? CD2_7 CG_7 CB_7 111.7(3) . . ? CD1_7 CG_7 CB_7 109.1(3) . . ? C_7 N_8 CA_8 119.3(3) . . ? C_7 N_8 CD_8 127.1(3) . . ? CA_8 N_8 CD_8 112.8(2) . . ? N_8 CA_8 C_8 112.1(3) . . ? N_8 CA_8 CB_8 103.2(3) . . ? C_8 CA_8 CB_8 111.8(3) . . ? O_8 C_8 N_9 122.2(3) . . ? O_8 C_8 CA_8 120.1(3) . . ? N_9 C_8 CA_8 117.6(3) . . ? CG_8 CB_8 CA_8 104.2(2) . . ? CD_8 CG_8 CB_8 103.7(3) . . ? N_8 CD_8 CG_8 103.1(2) . . ? C_8 N_9 CA_9 118.8(3) . . ? N_9 CA_9 C_9 108.3(3) . . ? N_9 CA_9 CB_9 111.8(3) . . ? C_9 CA_9 CB_9 109.5(3) . . ? O_9 C_9 N_10 121.9(3) . . ? O_9 C_9 CA_9 121.1(3) . . ? N_10 C_9 CA_9 117.0(3) . . ? CG_9 CB_9 CA_9 107.2(3) . . ? OD2_9 CG_9 OD1_9 124.6(3) . . ? OD2_9 CG_9 CB_9 118.3(3) . . ? OD1_9 CG_9 CB_9 117.0(3) . . ? C_9 N_10 CA_10 118.1(3) . . ? C_9 N_10 CD_10 128.0(3) . . ? CA_10 N_10 CD_10 112.4(2) . . ? N_10 CA_10 C_10 114.5(3) . . ? N_10 CA_10 CB_10 103.2(3) . . ? C_10 CA_10 CB_10 113.9(3) . . ? O_10 C_10 N_1 121.3(3) . . ? O_10 C_10 CA_10 119.9(3) . . ? N_1 C_10 CA_10 118.7(3) . . ? CA_10 CB_10 CG_10 103.9(3) . . ? CD_10 CG_10 CB_10 102.8(3) . . ? N_10 CD_10 CG_10 102.4(3) . . ? _refine_diff_density_max 0.489 _refine_diff_density_min -0.271 _refine_diff_density_rms 0.060 _shelx_res_file ; TITL IPD0016_8_1_mergable_a.res in P2(1)2(1)2(1) IPD16_8_1_10mer_1_refine3_hydro.res created by SHELXL-2019/3 at 15:25:13 on 27-Feb-2023 REM Old TITL IPD0016_8_1 REM SHELXT solution in P2(1)2(1)2(1): R1 0.103, Rweak 0.027, Alpha 0.004 REM 1.070 for 32 systematic absences, Orientation as input REM Formula found by SHELXT: C55 N14 O15 CELL 0.72932 13.7200 14.5200 29.6800 90.000 90.000 90.000 ZERR 1.000 0.0030 0.0030 0.0060 0.030 0.030 0.030 LATT -1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, 1/2-Z SYMM 1/2+X, 1/2-Y, -Z SFAC C H N O DISP $C 0.00368 0.00180 11.94056!source kissel DISP $H -0.00002 0.00000 0.66634!source kissel DISP $N 0.00711 0.00363 20.61353!source kissel DISP $O 0.01216 0.00659 34.24495!source kissel UNIT 47 77 9 9 ACTA L.S. 20 BOND WPDB LIST 6 FMAP 2 PLAN 20 WGHT 0.087500 3.595200 SWAT 0.000000 0.1281 FVAR 0.82286 PART 1 RESI 1 ARG N 3 0.388464 0.721765 0.260107 11.00000 0.01871 0.01533 = 0.02848 -0.00152 0.00363 -0.00395 AFIX 43 H 2 0.409136 0.771789 0.272328 11.00000 -1.20000 AFIX 0 CA 1 0.453938 0.642820 0.256771 11.00000 0.02074 0.02079 = 0.02936 -0.00339 0.00739 -0.00258 AFIX 13 HA 2 0.456860 0.623270 0.225197 11.00000 -1.20000 AFIX 0 C 1 0.417631 0.561347 0.285335 11.00000 0.01660 0.01886 = 0.02899 -0.00067 0.00025 -0.00139 O 4 0.447057 0.483192 0.277861 11.00000 0.03578 0.01887 = 0.04327 -0.00220 0.01113 0.00316 CB 1 0.556878 0.670042 0.271935 11.00000 0.01856 0.02114 = 0.03904 -0.00417 0.00668 0.00014 AFIX 23 HB1 2 0.597799 0.615568 0.272233 11.00000 -1.20000 HB2 2 0.553816 0.693705 0.302465 11.00000 -1.20000 AFIX 0 CG 1 0.603716 0.742927 0.241411 11.00000 0.02596 0.03412 = 0.03805 -0.00750 0.01014 -0.01032 AFIX 23 HG1 2 0.621706 0.714585 0.213008 11.00000 -1.20000 HG2 2 0.556291 0.790757 0.235089 11.00000 -1.20000 AFIX 0 CD 1 0.693617 0.786331 0.262487 11.00000 0.02607 0.04138 = 0.04278 -0.00938 0.01215 -0.00856 AFIX 23 HD1 2 0.736321 0.738457 0.273883 11.00000 -1.20000 HD2 2 0.728985 0.821059 0.239856 11.00000 -1.20000 AFIX 0 NE 3 0.664913 0.847661 0.299442 11.00000 0.01988 0.02746 = 0.03675 -0.00397 0.00791 -0.00457 AFIX 43 HE 2 0.609237 0.838371 0.311953 11.00000 -1.20000 AFIX 0 CZ 1 0.718356 0.915643 0.314682 11.00000 0.02059 0.02486 = 0.03755 0.00580 0.00185 -0.00258 NH1 3 0.679797 0.978069 0.341698 11.00000 0.02334 0.02385 = 0.04445 -0.00290 0.00370 -0.00556 AFIX 93 1HH1 2 0.619469 0.974154 0.349328 11.00000 -1.20000 2HH1 2 0.715018 1.022631 0.351660 11.00000 -1.20000 AFIX 0 NH2 3 0.812919 0.923351 0.303363 11.00000 0.02145 0.02610 = 0.05261 -0.00607 0.00705 -0.00536 AFIX 93 1HH2 2 0.839255 0.883264 0.285848 11.00000 -1.20000 2HH2 2 0.847053 0.968367 0.313640 11.00000 -1.20000 AFIX 0 RESI 2 TRP N 3 0.355016 0.583407 0.318566 11.00000 0.01286 0.01302 = 0.03017 0.00103 0.00215 -0.00168 AFIX 43 H 2 0.334258 0.639193 0.320203 11.00000 -1.20000 AFIX 0 CA 1 0.321003 0.517566 0.351675 11.00000 0.01213 0.01668 = 0.02797 0.00214 -0.00175 -0.00327 AFIX 13 HA 2 0.339842 0.455856 0.341526 11.00000 -1.20000 AFIX 0 C 1 0.210169 0.520406 0.355406 11.00000 0.01610 0.01152 = 0.02784 0.00036 -0.00077 -0.00303 O 4 0.167167 0.502697 0.390699 11.00000 0.01339 0.01778 = 0.02892 0.00130 0.00060 -0.00372 CB 1 0.368125 0.534533 0.397756 11.00000 0.01384 0.03626 = 0.02877 -0.00189 0.00173 -0.00334 AFIX 23 HB1 2 0.352980 0.596509 0.407746 11.00000 -1.20000 HB2 2 0.341209 0.491740 0.419551 11.00000 -1.20000 AFIX 0 CG 1 0.477135 0.522626 0.395690 11.00000 0.01522 0.03512 = 0.02325 -0.00141 -0.00286 -0.00615 CD1 1 0.544238 0.590594 0.390593 11.00000 0.01638 0.03229 = 0.02823 -0.00494 -0.00164 -0.00288 AFIX 43 HD1 2 0.529689 0.652977 0.388308 11.00000 -1.20000 AFIX 0 CD2 1 0.529028 0.437117 0.396438 11.00000 0.01407 0.03809 = 0.02189 0.00214 -0.00221 -0.00552 CE2 1 0.629547 0.459449 0.392578 11.00000 0.01573 0.03611 = 0.02243 0.00133 -0.00179 -0.00749 CE3 1 0.502714 0.344017 0.398817 11.00000 0.01705 0.03905 = 0.03897 0.00892 -0.00142 -0.00894 AFIX 43 HE3 2 0.437320 0.327540 0.400562 11.00000 -1.20000 AFIX 0 NE1 3 0.636644 0.554221 0.389287 11.00000 0.01329 0.03258 = 0.03377 -0.00453 -0.00119 -0.00880 AFIX 43 HE1 2 0.689849 0.585132 0.386838 11.00000 -1.20000 AFIX 0 CZ2 1 0.701011 0.391622 0.392796 11.00000 0.01580 0.04281 = 0.03174 0.00041 -0.00261 -0.00562 AFIX 43 HZ2 2 0.766661 0.407020 0.390774 11.00000 -1.20000 AFIX 0 CZ3 1 0.573616 0.276883 0.398573 11.00000 0.02750 0.03387 = 0.04911 0.01114 -0.00207 -0.00665 AFIX 43 HZ3 2 0.556132 0.215076 0.400075 11.00000 -1.20000 AFIX 0 CH2 1 0.672424 0.301884 0.396052 11.00000 0.01997 0.04267 = 0.04155 0.00852 -0.00352 0.00052 AFIX 43 HH2 2 0.719653 0.255955 0.396619 11.00000 -1.20000 AFIX 0 RESI 3 ALA N 3 0.161425 0.539700 0.317045 11.00000 0.01038 0.01963 = 0.02887 0.00442 -0.00048 -0.00367 AFIX 43 H 2 0.192369 0.545965 0.292033 11.00000 -1.20000 AFIX 0 CA 1 0.055653 0.549812 0.318477 11.00000 0.00998 0.01407 = 0.03334 0.00539 -0.00279 -0.00061 AFIX 13 HA 2 0.039439 0.599730 0.339397 11.00000 -1.20000 AFIX 0 C 1 0.007322 0.461911 0.334934 11.00000 0.00972 0.01502 = 0.02250 0.00134 -0.00421 0.00041 O 4 -0.071799 0.465125 0.355221 11.00000 0.00967 0.01453 = 0.03178 0.00130 -0.00040 0.00121 CB 1 0.016695 0.574826 0.271872 11.00000 0.01923 0.02647 = 0.03648 0.01173 -0.00491 -0.00304 AFIX 133 HB1 2 0.064683 0.610272 0.255953 11.00000 -1.50000 HB2 2 -0.041885 0.610411 0.275006 11.00000 -1.50000 HB3 2 0.002791 0.519524 0.255351 11.00000 -1.50000 AFIX 0 RESI 4 ASP N 3 0.051534 0.382569 0.324904 11.00000 0.01003 0.01508 = 0.02437 0.00236 -0.00038 -0.00053 AFIX 43 H 2 0.104388 0.384201 0.309347 11.00000 -1.20000 AFIX 0 CA 1 0.014235 0.293904 0.339118 11.00000 0.01081 0.01094 = 0.03007 -0.00101 -0.00317 -0.00073 AFIX 13 HA 2 -0.049193 0.285337 0.324524 11.00000 -1.20000 AFIX 0 C 1 -0.001709 0.285169 0.389772 11.00000 0.00774 0.00506 = 0.03065 -0.00036 -0.00187 0.00173 O 4 -0.060650 0.228293 0.404212 11.00000 0.01909 0.01296 = 0.03103 -0.00055 -0.00210 -0.00662 CB 1 0.081117 0.216246 0.322725 11.00000 0.02014 0.01573 = 0.02694 -0.00499 -0.00099 0.00136 AFIX 23 HB1 2 0.052714 0.157487 0.331054 11.00000 -1.20000 HB2 2 0.085024 0.218444 0.290111 11.00000 -1.20000 AFIX 0 CG 1 0.183931 0.222381 0.342248 11.00000 0.01825 0.01720 = 0.02600 -0.00542 0.00129 0.00663 OD1 4 0.228905 0.293931 0.343539 11.00000 0.01639 0.01973 = 0.04141 -0.00062 0.00093 0.00069 OD2 4 0.215808 0.143335 0.357225 11.00000 0.03107 0.01492 = 0.05459 -0.00113 -0.01175 0.00502 RESI 5 LEU N 3 0.052042 0.339272 0.416630 11.00000 0.00913 0.00846 = 0.02417 0.00089 -0.00035 -0.00275 AFIX 43 H 2 0.090841 0.378707 0.404559 11.00000 -1.20000 AFIX 0 CA 1 0.046972 0.333540 0.465583 11.00000 0.01120 0.00745 = 0.02584 0.00069 -0.00014 -0.00099 AFIX 13 HA 2 0.033095 0.269453 0.473715 11.00000 -1.20000 AFIX 0 C 1 -0.032939 0.393865 0.485728 11.00000 0.01080 0.00851 = 0.02869 0.00020 0.00010 -0.00626 O 4 -0.043139 0.398732 0.526658 11.00000 0.02041 0.02757 = 0.02536 0.00043 0.00250 0.00193 CB 1 0.145382 0.359936 0.486410 11.00000 0.01204 0.01180 = 0.02568 -0.00071 -0.00430 -0.00211 AFIX 23 HB1 2 0.157927 0.424399 0.480092 11.00000 -1.20000 HB2 2 0.140965 0.353077 0.518855 11.00000 -1.20000 AFIX 0 CG 1 0.231729 0.303156 0.469479 11.00000 0.01090 0.01482 = 0.02695 0.00125 -0.00192 0.00127 AFIX 13 HG 2 0.241612 0.316972 0.437484 11.00000 -1.20000 AFIX 0 CD1 1 0.323421 0.331370 0.495201 11.00000 0.01285 0.02279 = 0.03710 0.00368 -0.00624 -0.00182 AFIX 133 1HD1 2 0.333923 0.396347 0.491715 11.00000 -1.50000 2HD1 2 0.378498 0.298370 0.483482 11.00000 -1.50000 3HD1 2 0.315468 0.317125 0.526571 11.00000 -1.50000 AFIX 0 CD2 1 0.213377 0.199636 0.474360 11.00000 0.01778 0.01377 = 0.03838 0.00026 -0.00051 0.00418 AFIX 133 1HD2 2 0.266447 0.166173 0.461080 11.00000 -1.50000 2HD2 2 0.153758 0.183667 0.459339 11.00000 -1.50000 3HD2 2 0.208417 0.184153 0.505722 11.00000 -1.50000 AFIX 0 RESI 6 GLY N 3 -0.088429 0.442800 0.456981 11.00000 0.01152 0.00959 = 0.02532 -0.00124 0.00029 0.00021 AFIX 43 H 2 -0.081013 0.436019 0.428400 11.00000 -1.20000 AFIX 0 CA 1 -0.160617 0.506862 0.473985 11.00000 0.01054 0.01136 = 0.03151 -0.00060 0.00033 0.00250 AFIX 23 HA1 2 -0.187526 0.482197 0.501694 11.00000 -1.20000 HA2 2 -0.213340 0.511000 0.452305 11.00000 -1.20000 AFIX 0 C 1 -0.122418 0.603787 0.483247 11.00000 0.01309 0.01162 = 0.02870 0.00205 -0.00249 0.00235 O 4 -0.174589 0.660337 0.501984 11.00000 0.01866 0.01525 = 0.03971 -0.00377 -0.00070 0.00458 RESI 7 LEU N 3 -0.030184 0.619376 0.470181 11.00000 0.01760 0.00771 = 0.03631 -0.00135 0.00283 -0.00113 AFIX 43 H 2 0.000274 0.576039 0.456329 11.00000 -1.20000 AFIX 0 CA 1 0.020792 0.705148 0.478136 11.00000 0.01490 0.00862 = 0.03341 -0.00078 0.00048 -0.00317 AFIX 13 HA 2 -0.003073 0.732973 0.506123 11.00000 -1.20000 AFIX 0 C 1 0.004275 0.771898 0.439124 11.00000 0.01038 0.01375 = 0.03370 0.00061 0.00173 -0.00230 O 4 -0.017837 0.745852 0.400870 11.00000 0.02282 0.01619 = 0.03137 -0.00384 -0.00364 -0.00459 CB 1 0.130499 0.684917 0.482656 11.00000 0.01562 0.01166 = 0.03494 0.00026 0.00296 -0.00211 AFIX 23 HB1 2 0.151358 0.649071 0.456818 11.00000 -1.20000 HB2 2 0.165838 0.742766 0.482088 11.00000 -1.20000 AFIX 0 CG 1 0.157570 0.632763 0.525623 11.00000 0.01977 0.01198 = 0.03822 0.00193 -0.00040 0.00223 AFIX 13 HG 2 0.117611 0.576926 0.527315 11.00000 -1.20000 AFIX 0 CD1 1 0.264668 0.604290 0.523091 11.00000 0.02164 0.02211 = 0.04815 -0.00142 -0.00483 0.00332 AFIX 133 1HD1 2 0.304316 0.650831 0.536943 11.00000 -1.50000 2HD1 2 0.283404 0.597248 0.492119 11.00000 -1.50000 3HD1 2 0.273557 0.546907 0.538622 11.00000 -1.50000 AFIX 0 CD2 1 0.138668 0.690203 0.567529 11.00000 0.03990 0.03249 = 0.03416 0.00215 -0.00100 0.01191 AFIX 133 1HD2 2 0.192569 0.731133 0.572472 11.00000 -1.50000 2HD2 2 0.131366 0.650290 0.593094 11.00000 -1.50000 3HD2 2 0.080130 0.725469 0.563493 11.00000 -1.50000 AFIX 0 RESI 8 PRO N 3 0.021062 0.861423 0.448606 11.00000 0.01754 0.00969 = 0.02800 -0.00042 0.00207 -0.00112 CA 1 0.010171 0.930471 0.412815 11.00000 0.01796 0.00860 = 0.03111 0.00053 0.00133 0.00019 AFIX 13 HA 2 -0.050533 0.919625 0.396242 11.00000 -1.20000 AFIX 0 C 1 0.095940 0.929991 0.380426 11.00000 0.02198 0.01576 = 0.02959 -0.00111 0.00315 -0.00069 O 4 0.084142 0.952738 0.340749 11.00000 0.03007 0.03201 = 0.03120 0.00289 0.00252 0.00241 CB 1 0.003306 1.021674 0.439002 11.00000 0.02258 0.01097 = 0.03427 -0.00148 0.00419 0.00199 AFIX 23 HB1 2 0.033270 1.071530 0.422228 11.00000 -1.20000 HB2 2 -0.064082 1.037453 0.445178 11.00000 -1.20000 AFIX 0 CG 1 0.058886 1.002888 0.482706 11.00000 0.02205 0.01154 = 0.03579 -0.00321 0.00289 -0.00093 AFIX 23 HG1 2 0.128492 1.010621 0.478410 11.00000 -1.20000 HG2 2 0.037314 1.043680 0.506589 11.00000 -1.20000 AFIX 0 CD 1 0.033930 0.902942 0.493514 11.00000 0.02179 0.01472 = 0.02808 -0.00120 0.00300 -0.00256 AFIX 23 HD1 2 0.086453 0.873299 0.509894 11.00000 -1.20000 HD2 2 -0.025493 0.898803 0.511105 11.00000 -1.20000 AFIX 0 RESI 9 ASP N 3 0.184375 0.908448 0.397218 11.00000 0.01876 0.02172 = 0.02689 0.00135 0.00489 0.00234 AFIX 43 H 2 0.191151 0.894539 0.425208 11.00000 -1.20000 AFIX 0 CA 1 0.268132 0.909149 0.367149 11.00000 0.01784 0.01978 = 0.02706 0.00167 0.00366 0.00184 AFIX 13 HA 2 0.272441 0.969482 0.352484 11.00000 -1.20000 AFIX 0 C 1 0.252876 0.835519 0.331359 11.00000 0.01311 0.02198 = 0.02973 -0.00052 0.00521 0.00199 O 4 0.232649 0.755702 0.341789 11.00000 0.03005 0.01496 = 0.03466 0.00267 0.00784 -0.00184 CB 1 0.363153 0.890335 0.392437 11.00000 0.02304 0.03353 = 0.02778 -0.00188 -0.00048 0.00237 AFIX 23 HB1 2 0.370980 0.933858 0.416965 11.00000 -1.20000 HB2 2 0.362697 0.828552 0.404865 11.00000 -1.20000 AFIX 0 CG 1 0.446238 0.900738 0.358616 11.00000 0.01549 0.03347 = 0.03147 -0.00384 -0.00290 0.00157 OD1 4 0.478799 0.980892 0.352252 11.00000 0.02391 0.03575 = 0.04082 -0.00567 0.00499 -0.00049 OD2 4 0.474538 0.830473 0.337806 11.00000 0.02056 0.03548 = 0.04080 -0.00954 0.00545 -0.00211 RESI 10 PRO N 3 0.263651 0.861417 0.288273 11.00000 0.01879 0.01465 = 0.02879 0.00157 0.00057 0.00146 CA 1 0.230240 0.798433 0.253049 11.00000 0.01762 0.02382 = 0.02683 0.00237 -0.00433 -0.00466 AFIX 13 HA 2 0.166173 0.774498 0.261770 11.00000 -1.20000 AFIX 0 C 1 0.296857 0.718020 0.244549 11.00000 0.02418 0.02002 = 0.02136 0.00233 -0.00220 -0.00839 O 4 0.266424 0.649875 0.223874 11.00000 0.03535 0.02590 = 0.04196 -0.00847 -0.01151 -0.00011 CB 1 0.216984 0.861062 0.212571 11.00000 0.04177 0.02613 = 0.03196 0.00348 -0.01208 -0.00540 AFIX 23 HB1 2 0.151329 0.885750 0.211522 11.00000 -1.20000 HB2 2 0.230033 0.828292 0.184738 11.00000 -1.20000 AFIX 0 CG 1 0.291595 0.937609 0.220119 11.00000 0.04255 0.03259 = 0.02561 0.00668 -0.00538 -0.01302 AFIX 23 HG1 2 0.356489 0.917908 0.211441 11.00000 -1.20000 HG2 2 0.274532 0.992582 0.203308 11.00000 -1.20000 AFIX 0 CD 1 0.285212 0.954365 0.270679 11.00000 0.02703 0.02003 = 0.03081 0.00441 -0.00260 -0.00574 AFIX 23 HD1 2 0.346328 0.977632 0.282527 11.00000 -1.20000 HD2 2 0.233425 0.997369 0.277916 11.00000 -1.20000 AFIX 0 RESI 11 HOH O1 4 -0.173262 0.630704 0.368388 11.00000 0.01894 0.02400 = 0.05211 -0.00478 -0.00069 0.00098 O2 4 0.389162 0.127203 0.385242 11.00000 0.02830 0.03150 = 0.03698 -0.00144 -0.00701 0.00419 O3 4 0.151974 0.601257 0.152359 11.00000 0.03458 0.01910 = 0.04507 0.00014 -0.01472 0.00619 O4 4 -0.017159 0.799957 0.299820 11.00000 0.04547 0.04686 = 0.04809 -0.00460 0.00220 0.01213 HKLF 4 REM IPD0016_8_1_mergable_a.res in P2(1)2(1)2(1) REM wR2 = 0.1284, GooF = S = 1.035, Restrained GooF = 1.035 for all data REM R1 = 0.0482 for 5750 Fo > 4sig(Fo) and 0.0489 for all 5876 data REM 759 parameters refined using 0 restraints END WGHT 0.0881 3.5745 REM Highest difference peak 0.489, deepest hole -0.271, 1-sigma level 0.060 Q1 1 0.4220 0.0776 0.3747 11.00000 0.05 0.49 Q2 1 -0.1267 0.6685 0.3810 11.00000 0.05 0.46 Q3 1 -0.1413 0.5874 0.3649 11.00000 0.05 0.46 Q4 1 0.1223 0.6409 0.1381 11.00000 0.05 0.44 Q5 1 0.2818 0.1595 0.3641 11.00000 0.05 0.41 Q6 1 0.1763 0.6311 0.1723 11.00000 0.05 0.40 Q7 1 0.4098 0.1316 0.4126 11.00000 0.05 0.33 Q8 1 -0.0450 0.5664 0.2744 11.00000 0.05 0.32 Q9 1 0.0460 0.3399 0.4401 11.00000 0.05 0.31 Q10 1 0.0295 0.8599 0.3071 11.00000 0.05 0.31 Q11 1 0.3035 0.6575 0.5157 11.00000 0.05 0.30 Q12 1 0.2823 0.5821 0.5529 11.00000 0.05 0.30 Q13 1 0.1975 0.6128 0.1334 11.00000 0.05 0.29 Q14 1 0.1635 0.6791 0.5928 11.00000 0.05 0.28 Q15 1 0.0596 0.6941 0.5774 11.00000 0.05 0.27 Q16 1 0.0129 0.2938 0.3624 11.00000 0.05 0.27 Q17 1 -0.0593 0.4255 0.4731 11.00000 0.05 0.27 Q18 1 0.1972 0.5240 0.3793 11.00000 0.05 0.27 Q19 1 0.6113 0.9932 0.3354 11.00000 0.05 0.27 Q20 1 0.0932 0.3473 0.4766 11.00000 0.05 0.26 ; _shelx_res_checksum 44890 _shelx_hkl_file ; 0 0 1 4.07 0.51 -1 0 0 1 3.06 0.90 -1 0 0 1 3.81 0.51 -1 0 0 1 3.42 0.94 -1 0 0 2 1555.49 84.41 -1 0 0 2 1425.29 78.12 -1 0 0 2 1522.03 82.61 -1 0 0 2 1381.21 75.75 -1 0 0 3 0.94 0.89 -1 0 0 3 2.00 2.23 -1 0 0 3 1.60 0.85 -1 0 0 3 1.83 2.12 -1 0 0 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1843.25 120.41 -1 7 2 22 1789.37 103.75 -1 7 2 22 1815.08 123.02 -1 7 2 22 2002.43 112.77 -1 7 2 22 2053.45 121.96 -1 7 2 23 1155.09 67.63 -1 7 2 23 1236.31 97.18 -1 7 2 23 1135.50 64.45 -1 7 2 23 1145.29 67.84 -1 7 2 23 1127.74 73.92 -1 7 2 23 1215.09 79.96 -1 7 2 23 1104.07 64.33 -1 7 2 23 1433.05 100.57 -1 7 2 24 14.19 5.53 -1 7 2 24 35.42 23.11 -1 7 2 24 11.80 4.06 -1 7 2 24 25.73 10.49 -1 7 2 24 14.10 7.74 -1 7 2 24 15.77 13.04 -1 7 2 24 11.95 5.95 -1 7 2 24 20.60 17.21 -1 7 2 24 8.99 3.64 -1 7 2 24 22.31 9.24 -1 7 2 25 196.98 16.80 -1 7 2 25 185.71 39.20 -1 7 2 25 165.96 13.91 -1 7 2 25 188.41 22.53 -1 7 2 25 176.16 17.97 -1 7 2 25 196.20 25.29 -1 7 2 25 190.61 22.15 -1 7 2 25 173.43 27.91 -1 7 2 25 169.84 13.88 -1 7 2 25 188.00 36.91 -1 7 2 25 175.92 16.42 -1 7 2 25 166.20 32.20 -1 7 2 25 161.10 12.99 -1 7 2 25 211.71 21.90 -1 7 2 26 190.86 16.85 -1 7 2 26 179.63 42.82 -1 7 2 26 193.47 13.99 -1 7 2 26 198.00 15.56 -1 7 2 26 219.39 24.96 -1 7 2 26 186.81 18.29 -1 7 2 26 185.75 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31 114.45 55.39 1 7 2 32 74.49 34.00 -1 7 3 0 2078.35 113.47 -1 7 3 0 2104.88 116.28 -1 7 3 0 1979.16 108.82 -1 7 3 0 2133.45 124.49 -1 7 3 0 1977.94 110.73 -1 7 3 0 1962.43 110.45 -1 7 3 0 1968.55 110.82 -1 7 3 0 1936.31 109.92 -1 7 3 1 1946.92 106.16 -1 7 3 1 2333.85 128.33 -1 7 3 1 2192.63 120.28 -1 7 3 1 2650.59 151.67 -1 7 3 1 2281.20 127.06 -1 7 3 1 2513.44 140.45 -1 7 3 1 2204.06 123.26 -1 7 3 1 2310.59 130.08 -1 7 3 1 2263.65 126.73 -1 7 3 1 2389.77 134.37 -1 7 3 1 2273.45 126.49 -1 7 3 1 2541.61 141.67 -1 7 3 1 2237.94 123.18 -1 7 3 1 2313.85 134.57 -1 7 3 1 1975.49 108.04 -1 7 3 1 2333.85 129.10 -1 7 3 2 799.58 44.08 -1 7 3 2 675.50 38.21 -1 7 3 2 731.01 40.94 -1 7 3 2 727.34 45.88 -1 7 3 2 733.05 43.71 -1 7 3 2 631.01 39.26 -1 7 3 2 719.18 43.22 -1 7 3 2 699.99 43.55 -1 7 3 2 772.24 46.65 -1 7 3 2 668.97 41.35 -1 7 3 2 787.34 46.53 -1 7 3 2 684.48 41.35 -1 7 3 2 739.99 42.69 -1 7 3 2 751.01 51.35 -1 7 3 2 793.87 44.61 -1 7 3 2 737.95 43.51 -1 7 3 3 267.67 15.49 -1 7 3 3 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14 90.37 14.93 -1 12 1 15 285.14 20.98 -1 12 1 15 283.30 28.04 -1 12 1 15 299.02 25.25 -1 12 1 15 315.96 31.60 -1 12 1 15 295.14 24.32 -1 12 1 15 322.94 36.31 -1 12 1 15 319.02 22.36 -1 12 1 15 296.98 27.96 -1 12 1 16 64.82 11.10 -1 12 1 16 53.22 18.18 -1 12 1 16 56.94 7.14 -1 12 1 16 63.06 14.07 -1 12 1 17 388.36 26.69 -1 12 1 17 457.55 39.20 -1 12 1 17 393.79 30.57 -1 12 1 17 398.61 36.79 -1 12 1 18 4.47 3.36 -1 12 1 18 9.16 10.14 -1 12 1 18 12.98 7.39 -1 12 1 18 3.58 10.24 -1 12 1 18 6.27 5.98 -1 12 1 18 2.61 12.91 -1 12 1 18 6.71 3.33 -1 12 1 18 9.92 9.13 -1 12 1 19 47.10 6.73 -1 12 1 19 57.84 15.41 -1 12 1 19 45.35 10.69 -1 12 1 19 38.98 14.93 -1 12 1 19 36.91 9.34 -1 12 1 19 37.31 17.42 -1 12 1 19 37.02 5.76 -1 12 1 19 49.63 14.01 -1 12 1 20 665.30 41.35 -1 12 1 20 708.97 54.24 -1 12 1 20 741.22 50.16 -1 12 1 20 659.18 53.02 -1 12 1 20 734.69 49.67 -1 12 1 20 706.52 61.22 -1 12 1 20 726.93 44.29 -1 12 1 20 718.36 55.02 -1 12 1 21 207.30 16.44 -1 12 1 21 232.49 27.51 -1 12 1 21 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2225.69 133.67 -1 12 3 6 2220.39 128.49 -1 12 3 6 2282.43 128.73 -1 12 3 6 2078.75 119.43 -1 12 3 6 2242.83 127.43 -1 12 3 6 2274.26 144.69 -1 12 3 6 2331.41 129.63 -1 12 3 6 2115.90 124.24 -1 12 3 7 109.88 11.36 -1 12 3 7 159.71 18.14 -1 12 3 7 123.51 14.18 -1 12 3 7 122.77 15.55 -1 12 3 7 144.98 21.04 -1 12 3 7 159.59 16.18 -1 12 3 7 131.59 12.20 -1 12 3 7 182.73 17.82 -1 12 3 7 122.20 12.80 -1 12 3 7 115.55 22.75 -1 12 3 7 96.77 8.72 1 12 3 7 141.18 16.22 -1 12 3 8 368.77 26.06 -1 12 3 8 383.51 31.05 -1 12 3 8 379.30 35.93 -1 12 3 8 391.83 29.33 -1 12 3 8 400.77 27.10 -1 12 3 8 417.55 31.30 -1 12 3 8 391.87 28.02 -1 12 3 8 398.36 42.65 -1 12 3 8 391.87 25.32 -1 12 3 8 372.81 30.08 -1 12 3 9 664.48 44.45 -1 12 3 9 676.32 47.06 -1 12 3 9 794.69 63.96 -1 12 3 9 696.73 46.04 -1 12 3 9 694.69 43.18 -1 12 3 9 768.56 51.06 -1 12 3 9 654.69 42.08 -1 12 3 9 637.54 44.45 -1 12 3 10 62.98 8.23 -1 12 3 10 51.35 12.59 -1 12 3 10 62.53 10.70 -1 12 3 10 60.77 11.71 -1 12 3 10 59.31 21.07 -1 12 3 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51.39 10.70 -1 12 3 20 84.61 25.74 -1 12 3 20 61.14 7.22 -1 12 3 20 68.65 15.58 -1 12 3 21 448.98 30.30 -1 12 3 21 473.06 43.31 -1 12 3 21 532.65 40.12 -1 12 3 21 493.87 43.22 -1 12 3 21 496.73 36.62 -1 12 3 21 491.42 55.43 -1 12 3 21 465.71 30.17 -1 12 3 21 569.38 45.75 -1 12 3 22 351.55 28.68 -1 12 3 22 303.96 47.43 -1 12 3 22 357.02 24.62 -1 12 3 22 432.65 39.81 -1 12 4 1 355.51 25.83 -1 12 4 1 389.06 30.84 -1 12 4 1 432.65 32.62 -1 12 4 1 388.98 30.40 -1 12 4 1 386.57 27.02 -1 12 4 1 397.47 29.33 -1 12 4 2 1725.29 99.96 -1 12 4 2 1842.43 108.57 -1 12 4 2 1793.86 105.35 -1 12 4 2 1762.84 105.75 -1 12 4 2 1731.82 103.22 -1 12 4 2 1840.39 109.43 -1 12 4 2 1706.11 98.45 -1 12 4 2 1859.57 108.08 -1 12 4 2 1617.53 89.88 -1 12 4 3 770.20 48.37 -1 12 4 3 826.11 54.20 -1 12 4 3 846.93 54.20 -1 12 4 3 812.24 54.20 -1 12 4 3 773.87 51.96 -1 12 4 3 798.77 52.82 -1 12 4 3 773.05 48.16 -1 12 4 3 799.58 51.10 -1 12 4 3 781.62 73.55 -1 12 4 3 876.73 50.20 -1 12 4 3 794.28 50.61 -1 12 4 4 628.97 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4 8 177.55 15.40 -1 12 4 8 165.88 18.71 -1 12 4 8 180.41 17.89 -1 12 4 8 171.51 18.83 -1 12 4 8 183.55 25.55 -1 12 4 8 170.81 17.40 -1 12 4 8 183.43 15.89 -1 12 4 8 169.96 18.19 -1 12 4 8 196.77 17.53 -1 12 4 8 187.10 31.57 -1 12 4 8 202.61 14.60 -1 12 4 8 181.47 19.35 -1 12 4 9 43.47 7.41 -1 12 4 9 26.43 9.91 -1 12 4 9 36.46 9.12 -1 12 4 9 36.83 9.85 -1 12 4 9 44.12 17.63 -1 12 4 9 37.15 8.87 -1 12 4 9 39.38 7.02 -1 12 4 9 46.45 10.99 -1 12 4 9 38.78 8.18 -1 12 4 9 34.31 18.89 -1 12 4 9 43.47 5.55 -1 12 4 9 32.49 9.78 -1 12 4 10 18.74 5.48 -1 12 4 10 18.73 9.59 -1 12 4 10 24.68 8.36 -1 12 4 10 18.45 8.26 -1 12 4 10 7.50 14.62 -1 12 4 10 22.98 7.56 -1 12 4 10 26.24 4.12 -1 12 4 10 19.59 5.61 -1 12 4 10 17.11 6.14 -1 12 4 10 9.33 16.71 -1 12 4 10 20.45 4.00 -1 12 4 10 17.55 8.33 -1 12 4 11 366.85 26.36 -1 12 4 11 345.75 29.52 -1 12 4 11 376.16 29.18 -1 12 4 11 352.16 29.47 -1 12 4 11 337.59 41.59 -1 12 4 11 360.94 29.11 -1 12 4 11 339.51 21.71 -1 12 4 11 372.32 26.56 -1 12 4 11 377.42 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17.52 4.31 -1 15 3 12 26.76 13.59 -1 15 3 13 35.44 6.76 -1 15 3 13 42.08 16.99 -1 15 3 13 26.40 12.54 -1 15 3 13 24.32 10.21 -1 15 3 13 32.78 12.02 -1 15 3 13 43.06 15.39 -1 15 3 14 204.69 25.59 -1 15 4 0 30.89 7.22 -1 15 4 0 40.11 13.20 -1 15 4 0 24.75 10.12 -1 15 4 1 165.59 16.15 -1 15 4 1 172.98 22.62 -1 15 4 1 162.98 23.11 -1 15 4 1 168.00 19.73 -1 15 4 1 171.43 16.48 -1 15 4 1 188.20 23.26 -1 15 4 2 299.75 23.87 -1 15 4 2 384.85 35.72 -1 15 4 2 327.43 32.04 -1 15 4 2 299.83 27.81 -1 15 4 2 290.61 23.50 -1 15 4 2 358.94 33.76 -1 15 4 3 412.24 29.84 -1 15 4 3 550.61 45.51 -1 15 4 3 533.06 43.02 -1 15 4 3 448.98 36.25 -1 15 4 3 585.30 49.47 -1 15 4 4 176.98 16.27 -1 15 4 4 219.59 26.30 -1 15 4 4 207.47 23.90 -1 15 4 4 178.20 20.59 -1 15 4 5 48.69 8.23 -1 15 4 5 36.08 14.35 -1 15 4 5 43.47 13.25 -1 15 4 5 47.88 11.69 -1 15 4 6 21.23 12.71 -1 15 4 6 27.37 11.73 -1 15 4 7 46.61 8.14 -1 15 4 7 26.41 16.80 -1 15 4 7 30.21 12.73 -1 15 4 7 33.71 10.64 -1 15 4 8 113.43 12.91 -1 15 4 8 105.92 22.02 -1 15 4 8 92.90 17.24 -1 15 4 8 114.77 17.06 -1 15 4 9 44.24 7.91 -1 15 4 9 60.37 18.76 -1 15 4 9 55.63 14.34 -1 15 4 9 45.47 12.53 -1 15 4 10 269.30 21.87 -1 15 4 10 288.94 35.16 -1 15 4 10 264.73 28.69 -1 15 4 10 252.20 26.23 -1 15 4 10 265.67 19.11 -1 15 4 10 261.26 30.28 -1 15 4 11 257.75 21.33 -1 15 4 11 290.73 35.50 -1 15 4 11 243.63 28.19 -1 15 4 11 256.00 26.39 -1 15 4 11 255.75 18.67 -1 15 4 11 248.32 29.48 -1 15 4 12 60.69 9.23 -1 15 4 12 41.26 17.67 -1 15 4 12 43.96 14.53 -1 15 4 12 56.00 12.88 -1 15 4 12 27.81 26.60 -1 15 4 12 45.63 18.06 -1 15 4 13 21.73 13.60 -1 15 5 0 704.07 46.90 -1 15 5 0 985.30 68.57 1 15 5 0 846.52 62.90 -1 15 5 0 713.87 51.71 -1 15 5 1 311.14 25.38 -1 15 5 1 281.10 29.88 -1 15 5 1 295.67 32.02 -1 15 5 1 268.08 26.49 -1 15 5 1 326.12 35.99 -1 15 5 1 263.26 26.19 -1 15 5 1 282.77 23.64 -1 15 5 1 290.73 30.49 -1 15 5 2 290.04 24.28 -1 15 5 2 356.49 35.09 -1 15 5 2 347.83 35.00 -1 15 5 2 318.20 29.32 -1 15 5 2 293.30 24.07 -1 15 5 2 423.67 38.71 -1 15 5 3 314.08 25.74 -1 15 5 3 325.22 33.46 -1 15 5 3 320.77 33.34 -1 15 5 3 256.57 25.80 -1 15 5 3 277.59 23.05 -1 15 5 3 360.08 34.91 -1 15 5 4 111.55 29.51 -1 15 5 4 137.51 21.62 -1 15 5 5 1.97 5.00 -1 15 5 5 18.53 12.73 -1 15 5 5 9.82 10.05 -1 15 5 5 8.41 8.58 -1 15 5 5 17.67 12.19 -1 15 5 6 31.86 8.03 -1 15 5 6 40.94 15.81 -1 15 5 6 29.09 12.55 -1 15 5 6 26.12 10.49 -1 15 5 6 25.11 7.90 -1 15 5 6 39.08 14.59 -1 15 5 7 11.29 5.64 -1 15 5 7 11.73 13.20 -1 15 5 7 9.40 10.89 -1 15 5 7 10.70 8.85 -1 15 5 8 208.49 19.06 -1 15 5 8 207.55 30.18 -1 15 5 8 221.14 27.46 -1 15 5 8 235.43 25.63 -1 15 5 9 296.16 23.86 -1 15 5 9 285.92 34.69 -1 15 5 9 320.81 32.94 -1 15 5 9 328.57 31.11 -1 15 5 10 38.53 7.95 -1 15 5 10 35.77 16.55 -1 15 5 10 31.93 13.42 -1 15 5 10 37.39 11.93 -1 15 5 11 49.96 18.68 -1 15 5 11 72.04 17.04 -1 15 5 11 88.73 16.62 -1 15 6 1 89.02 12.77 -1 15 6 1 76.20 15.03 -1 15 6 1 78.86 21.67 -1 15 6 1 69.35 14.66 -1 15 6 1 76.00 12.07 -1 15 6 1 76.41 18.04 -1 15 6 2 65.22 11.22 -1 15 6 2 53.80 16.40 -1 15 6 2 47.02 16.11 -1 15 6 2 54.29 12.88 -1 15 6 2 74.82 22.54 -1 15 6 2 47.84 12.43 -1 15 6 2 65.55 11.35 -1 15 6 2 46.08 14.99 -1 15 6 3 983.66 63.18 -1 15 6 3 1222.03 84.28 -1 15 6 3 1195.91 82.53 -1 15 6 3 937.95 64.86 -1 15 6 3 1270.60 94.33 -1 15 6 3 1011.01 69.80 -1 15 6 3 1008.15 64.57 -1 15 6 3 1189.78 80.49 -1 15 6 4 350.94 28.49 -1 15 6 4 327.96 34.80 -1 15 6 4 315.38 33.96 -1 15 6 4 317.38 29.96 -1 15 6 4 359.91 45.06 -1 15 6 4 352.36 33.72 -1 15 6 4 341.06 27.93 -1 15 6 4 378.20 35.95 -1 15 6 5 138.57 15.89 -1 15 6 5 132.57 24.51 -1 15 6 5 137.47 23.01 -1 15 6 5 127.22 18.75 -1 15 6 5 150.90 35.29 -1 15 6 5 144.45 16.21 -1 15 6 5 144.65 23.37 -1 15 6 6 528.97 37.88 -1 15 6 6 547.34 49.14 -1 15 6 6 616.32 51.10 -1 15 6 6 497.95 40.90 -1 15 6 6 518.77 37.60 -1 15 6 6 580.40 50.33 -1 15 6 7 613.87 42.57 -1 15 6 7 594.69 51.51 -1 15 6 7 661.63 53.14 -1 15 6 7 605.71 47.18 -1 15 6 7 637.95 44.29 -1 15 6 7 743.26 61.31 -1 15 6 8 214.45 19.98 -1 15 6 8 200.98 29.33 -1 15 6 8 182.81 26.52 -1 15 6 8 219.71 24.89 -1 15 6 8 233.67 50.53 -1 15 6 9 190.12 26.95 -1 15 6 9 205.75 24.88 -1 15 7 0 127.84 15.49 -1 15 7 0 153.18 24.83 -1 15 7 0 157.30 27.40 -1 15 7 0 136.16 19.77 -1 15 7 1 168.57 18.05 -1 15 7 1 195.14 26.76 -1 15 7 1 197.26 28.56 -1 15 7 1 171.96 22.58 -1 15 7 1 220.28 33.80 -1 15 7 1 165.67 21.88 -1 15 7 1 183.55 19.04 -1 15 7 1 200.61 28.63 -1 15 7 2 184.65 18.73 -1 15 7 2 165.22 25.94 -1 15 7 2 207.34 29.50 -1 15 7 2 173.92 22.80 -1 15 7 2 209.06 33.36 -1 15 7 2 178.53 22.71 -1 15 7 2 200.49 20.21 -1 15 7 2 193.39 27.19 -1 15 7 3 41.92 9.26 -1 15 7 3 29.73 15.31 -1 15 7 3 40.64 16.41 -1 15 7 3 34.13 11.45 -1 15 7 3 41.96 18.88 -1 15 7 3 36.33 11.98 -1 15 7 3 29.11 15.73 -1 15 7 4 36.58 10.56 -1 15 7 4 27.89 14.89 -1 15 7 4 33.56 15.33 -1 15 7 4 43.22 13.15 -1 15 7 4 29.96 21.49 -1 15 7 4 33.08 13.04 -1 15 7 5 95.59 21.13 -1 15 7 5 120.53 19.10 -1 16 0 8 5.06 13.79 -1 16 1 5 190.08 15.75 -1 16 1 5 191.67 29.50 -1 16 1 6 192.94 15.88 -1 16 1 6 235.92 30.62 -1 16 1 7 132.37 12.30 -1 16 1 7 165.84 25.98 -1 16 1 8 21.25 11.49 -1 16 1 8 12.69 9.98 -1 16 2 3 94.77 10.75 -1 16 2 4 55.02 15.90 -1 16 2 5 180.41 15.43 -1 16 2 5 235.75 29.99 -1 16 2 6 93.18 10.25 -1 16 2 6 94.77 20.50 -1 16 2 6 79.67 18.38 -1 16 2 6 101.14 16.27 -1 16 2 7 44.73 19.09 -1 16 2 7 67.63 15.86 -1 16 3 2 202.57 18.00 -1 16 3 2 255.39 29.93 -1 16 3 3 92.57 10.93 -1 16 3 3 90.77 19.47 -1 16 3 4 145.63 14.32 -1 16 3 4 198.16 27.36 -1 16 3 4 134.98 24.72 -1 16 3 4 138.33 21.03 -1 16 3 5 230.65 31.02 -1 16 3 5 239.02 29.30 -1 16 4 2 625.30 53.47 -1 16 4 2 573.46 46.82 -1 16 4 3 121.30 26.08 -1 0 0 0 ; _shelx_hkl_checksum 1841 _exptl_crystal_recrystallization_method 'Sitting drop vapor diffusion'