#============================================================================== data_global loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 11 _journal_issue 4 _journal_year 2020 _journal_page_first 314 _journal_page_last 318 #============================================================================== data_P21_a _audit_creation_method 'SHELXL-2017/1' _shelx_SHELXL_version_number '2017/1' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C6 H18 Cl2 Co N4, Cl, H2 O' _chemical_formula_sum 'C6 H20 Cl3 Co N4 O' _chemical_formula_weight 329.54 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_H-M_alt 'P 21' _space_group_name_Hall 'P 2yb' _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, y+1/2, -z' _cell_length_a 7.6672(3) _cell_length_b 15.7153(5) _cell_length_c 10.7170(4) _cell_angle_alpha 90 _cell_angle_beta 92.964(2) _cell_angle_gamma 90 _cell_volume 1289.59(8) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9905 _cell_measurement_theta_min 2.81 _cell_measurement_theta_max 66.71 _exptl_crystal_description block _exptl_crystal_colour purple _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.697 _exptl_crystal_F_000 680 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.279 _exptl_crystal_size_mid 0.254 _exptl_crystal_size_min 0.232 _exptl_absorpt_coefficient_mu 16.026 _shelx_estimated_absorpt_T_min 0.094 _shelx_estimated_absorpt_T_max 0.119 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.054 _exptl_absorpt_correction_T_max 0.243 _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_special_details ; 'crystal mounted on a Cryoloop using Paratone-N' ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART CCD Apex-II area-detector' _diffrn_measurement_method '\f and \w' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 13406 _diffrn_reflns_av_unetI/netI 0.0519 _diffrn_reflns_av_R_equivalents 0.0300 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 4.130 _diffrn_reflns_theta_max 66.701 _diffrn_reflns_theta_full 66.701 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measured_fraction_theta_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.871 _diffrn_reflns_point_group_measured_fraction_full 0.871 _reflns_number_total 3976 _reflns_number_gt 3783 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.688 _reflns_Friedel_fraction_max 0.740 _reflns_Friedel_fraction_full 0.740 _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 'APEX 2 (Bruker, 2006)' _computing_cell_refinement 'APEX 2' _computing_data_reduction 'SAINT (Bruker, 2005)' _computing_structure_solution 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_molecular_graphics 'SHELXTL' _computing_publication_material 'SHELXTL' _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^)] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method 'SHELXL-2017/1 (Sheldrick 2017)' _refine_ls_extinction_coef 0.00118(8) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details ; Classical Flack method preferred over Parsons because s.u. lower. ; _refine_ls_abs_structure_Flack -0.004(3) _chemical_absolute_configuration syn _refine_ls_number_reflns 3976 _refine_ls_number_parameters 320 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0235 _refine_ls_R_factor_gt 0.0220 _refine_ls_wR_factor_ref 0.0459 _refine_ls_wR_factor_gt 0.0455 _refine_ls_goodness_of_fit_ref 0.888 _refine_ls_restrained_S_all 0.888 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 Co1 Co 0.39442(8) 0.36210(4) 0.90168(5) 0.01050(15) Uani 1 1 d . . . . . Co2 Co 0.13137(8) 0.08483(4) 0.61692(5) 0.01024(14) Uani 1 1 d . . . . . Cl4 Cl 0.05565(12) -0.04367(6) 0.69755(9) 0.0151(2) Uani 1 1 d . . . . . Cl3 Cl 0.38017(11) 0.08946(6) 0.73691(8) 0.01323(19) Uani 1 1 d . . . . . Cl1 Cl 0.55594(13) 0.33719(6) 0.73289(8) 0.0184(2) Uani 1 1 d . . . . . Cl2 Cl 0.14136(13) 0.34215(6) 0.78462(8) 0.0171(2) Uani 1 1 d . . . . . Cl5 Cl 0.54373(13) 0.66569(6) 0.66992(8) 0.0186(2) Uani 1 1 d . . . . . Cl6 Cl 0.92978(12) 0.07395(6) 0.03715(9) 0.0167(2) Uani 1 1 d . . . . . O1 O 0.4944(6) 0.3677(3) 0.4421(3) 0.0531(12) Uani 1 1 d . . . . . H13 H 0.507(8) 0.356(4) 0.527(6) 0.080 Uiso 1 1 d . U . . . H14 H 0.498(8) 0.312(4) 0.395(6) 0.080 Uiso 1 1 d . U . . . N4 N 0.4106(5) 0.2421(2) 0.9432(3) 0.0137(7) Uani 1 1 d . . . . . H6 H 0.331(6) 0.228(3) 0.989(4) 0.016 Uiso 1 1 d . U . . . H5 H 0.405(5) 0.215(3) 0.867(4) 0.016 Uiso 1 1 d . U . . . N3 N 0.2497(4) 0.3887(2) 1.0397(3) 0.0119(7) Uani 1 1 d . . . . . H4 H 0.159(5) 0.430(3) 1.008(4) 0.014 Uiso 1 1 d . U . . . H3 H 0.192(5) 0.348(3) 1.066(4) 0.014 Uiso 1 1 d . U . . . N8 N -0.0067(4) 0.1389(2) 0.7423(3) 0.0130(7) Uani 1 1 d . . . . . H12 H 0.003(5) 0.109(3) 0.815(4) 0.016 Uiso 1 1 d . U . . . H11 H 0.041(5) 0.187(3) 0.767(4) 0.016 Uiso 1 1 d . U . . . N1 N 0.5969(4) 0.3740(2) 1.0171(3) 0.0108(7) Uani 1 1 d . . . . . N6 N 0.1931(5) 0.1964(2) 0.5516(3) 0.0129(7) Uani 1 1 d . . . . . H8 H 0.233(6) 0.226(3) 0.615(4) 0.016 Uiso 1 1 d . U . . . H7 H 0.286(5) 0.191(3) 0.490(4) 0.016 Uiso 1 1 d . U . . . N5 N -0.0750(4) 0.0909(2) 0.5038(3) 0.0127(7) Uani 1 1 d . . . . . C2 C 0.5724(5) 0.5207(2) 0.9404(4) 0.0155(8) Uani 1 1 d . . . . . H2B H 0.531639 0.549336 1.015818 0.019 Uiso 1 1 calc R U . . . H2A H 0.632323 0.563358 0.889903 0.019 Uiso 1 1 calc R U . . . N2 N 0.4197(5) 0.4845(2) 0.8658(3) 0.0135(7) Uani 1 1 d . . . . . H2 H 0.430(5) 0.481(3) 0.789(4) 0.016 Uiso 1 1 d . U . . . H1 H 0.326(5) 0.511(3) 0.883(4) 0.016 Uiso 1 1 d . U . . . N7 N 0.2414(5) 0.0216(2) 0.4855(3) 0.0149(7) Uani 1 1 d . . . . . H10 H 0.318(6) 0.045(3) 0.460(4) 0.018 Uiso 1 1 d . U . . . H9 H 0.286(5) -0.026(3) 0.534(4) 0.018 Uiso 1 1 d . U . . . C4 C 0.3563(5) 0.4240(2) 1.1467(3) 0.0132(8) Uani 1 1 d . . . . . H4A H 0.299530 0.412339 1.225877 0.016 Uiso 1 1 calc R U . . . H4B H 0.368416 0.486369 1.137504 0.016 Uiso 1 1 calc R U . . . C10 C 0.1136(5) 0.0023(3) 0.3783(4) 0.0200(10) Uani 1 1 d . . . . . H10A H 0.129755 -0.056903 0.349638 0.024 Uiso 1 1 calc R U . . . H10B H 0.133903 0.041053 0.307627 0.024 Uiso 1 1 calc R U . . . C6 C 0.5809(5) 0.2190(2) 1.0096(4) 0.0149(9) Uani 1 1 d . . . . . H6A H 0.634081 0.170298 0.966920 0.018 Uiso 1 1 calc R U . . . H6B H 0.560791 0.201909 1.096554 0.018 Uiso 1 1 calc R U . . . C12 C -0.1930(5) 0.1493(3) 0.6951(4) 0.0163(9) Uani 1 1 d . . . . . H12A H -0.214486 0.209109 0.669635 0.020 Uiso 1 1 calc R U . . . H12B H -0.272098 0.135189 0.762230 0.020 Uiso 1 1 calc R U . . . O2 O 0.1520(4) 0.22487(19) 0.1395(3) 0.0218(7) Uani 1 1 d . . . . . H15 H 0.215(7) 0.212(3) 0.195(5) 0.033 Uiso 1 1 d . U . . . H16 H 0.089(6) 0.190(3) 0.116(5) 0.033 Uiso 1 1 d . U . . . C1 C 0.6981(5) 0.4499(2) 0.9784(4) 0.0151(8) Uani 1 1 d . . . . . H1A H 0.769736 0.434878 0.907418 0.018 Uiso 1 1 calc R U . . . H1B H 0.777445 0.469066 1.048675 0.018 Uiso 1 1 calc R U . . . C11 C -0.2290(5) 0.0906(3) 0.5840(3) 0.0154(8) Uani 1 1 d . . . . . H11A H -0.250700 0.032046 0.613687 0.018 Uiso 1 1 calc R U . . . H11B H -0.334346 0.110094 0.534808 0.018 Uiso 1 1 calc R U . . . C8 C -0.0686(5) 0.1706(3) 0.4251(4) 0.0171(9) Uani 1 1 d . . . . . H8B H -0.017015 0.157032 0.344637 0.020 Uiso 1 1 calc R U . . . H8A H -0.188716 0.191894 0.406777 0.020 Uiso 1 1 calc R U . . . C9 C -0.0722(5) 0.0141(3) 0.4209(4) 0.0164(9) Uani 1 1 d . . . . . H9A H -0.154364 0.021953 0.347531 0.020 Uiso 1 1 calc R U . . . H9B H -0.108455 -0.036878 0.467241 0.020 Uiso 1 1 calc R U . . . C5 C 0.7040(5) 0.2952(2) 1.0098(4) 0.0141(8) Uani 1 1 d . . . . . H5B H 0.789092 0.292013 1.082307 0.017 Uiso 1 1 calc R U . . . H5A H 0.769367 0.295617 0.932466 0.017 Uiso 1 1 calc R U . . . C7 C 0.0383(5) 0.2386(3) 0.4915(4) 0.0180(9) Uani 1 1 d . . . . . H7B H 0.074713 0.282044 0.431232 0.022 Uiso 1 1 calc R U . . . H7A H -0.030750 0.266832 0.555082 0.022 Uiso 1 1 calc R U . . . C3 C 0.5341(5) 0.3818(2) 1.1482(3) 0.0129(8) Uani 1 1 d . . . . . H3B H 0.618865 0.415888 1.200064 0.015 Uiso 1 1 calc R U . . . H3A H 0.527010 0.324547 1.186135 0.015 Uiso 1 1 calc R U . . . 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 Co1 0.0136(3) 0.0081(3) 0.0096(3) -0.0006(2) -0.0016(3) 0.0008(3) Co2 0.0104(3) 0.0099(3) 0.0103(3) -0.0006(2) -0.0003(3) 0.0002(3) Cl4 0.0157(5) 0.0115(4) 0.0180(4) 0.0018(4) -0.0010(4) -0.0015(4) Cl3 0.0124(4) 0.0121(4) 0.0148(4) -0.0007(4) -0.0028(4) -0.0005(4) Cl1 0.0253(5) 0.0169(5) 0.0133(4) -0.0011(4) 0.0040(4) 0.0048(4) Cl2 0.0202(5) 0.0134(5) 0.0166(4) -0.0010(4) -0.0076(4) 0.0004(4) Cl5 0.0169(5) 0.0260(5) 0.0130(4) -0.0022(4) 0.0006(4) 0.0021(4) Cl6 0.0164(5) 0.0136(4) 0.0200(4) -0.0002(4) 0.0004(4) -0.0015(4) O1 0.099(3) 0.040(2) 0.0195(16) 0.0027(17) -0.001(2) -0.014(2) N4 0.0150(18) 0.0129(17) 0.0132(16) -0.0016(14) -0.0011(15) -0.0011(15) N3 0.0113(18) 0.0094(16) 0.0149(16) 0.0001(13) -0.0013(15) -0.0006(14) N8 0.0141(18) 0.0130(17) 0.0117(16) 0.0012(13) -0.0014(15) 0.0006(14) N1 0.0094(16) 0.0092(16) 0.0137(15) 0.0002(12) -0.0018(14) 0.0016(13) N6 0.0140(19) 0.0134(17) 0.0113(16) 0.0006(13) -0.0003(15) -0.0006(15) N5 0.0106(15) 0.0142(17) 0.0131(15) -0.0009(14) -0.0020(14) -0.0021(15) C2 0.018(2) 0.0109(19) 0.0168(19) 0.0011(16) -0.0034(18) -0.0028(17) N2 0.0154(19) 0.0111(17) 0.0138(16) -0.0003(14) 0.0000(16) 0.0032(14) N7 0.0141(19) 0.0135(18) 0.0169(17) -0.0012(14) 0.0004(16) -0.0020(15) C4 0.015(2) 0.0138(19) 0.0105(18) -0.0027(15) 0.0015(17) 0.0007(17) C10 0.020(2) 0.025(2) 0.014(2) -0.0079(17) -0.002(2) 0.0001(19) C6 0.018(2) 0.0109(19) 0.0154(19) 0.0010(15) 0.0004(19) 0.0028(17) C12 0.012(2) 0.022(2) 0.0152(19) 0.0004(17) 0.0027(17) 0.0035(17) O2 0.0231(18) 0.0167(15) 0.0248(16) 0.0034(13) -0.0068(14) -0.0049(13) C1 0.016(2) 0.0136(19) 0.0155(19) 0.0011(16) 0.0004(17) -0.0025(17) C11 0.0106(18) 0.020(2) 0.0153(18) 0.0017(17) 0.0014(16) 0.0004(18) C8 0.017(2) 0.020(2) 0.0137(18) 0.0041(17) -0.0024(18) 0.0034(19) C9 0.015(2) 0.020(2) 0.0137(19) -0.0054(16) -0.0041(18) -0.0036(18) C5 0.013(2) 0.0141(19) 0.0148(19) 0.0006(16) -0.0007(18) 0.0038(17) C7 0.020(2) 0.0146(19) 0.019(2) 0.0035(16) -0.0007(19) 0.0016(18) C3 0.014(2) 0.013(2) 0.0108(18) -0.0005(15) -0.0024(17) -0.0011(17) _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 Co1 N4 1.939(3) . ? Co1 N3 1.940(3) . ? Co1 N1 1.944(3) . ? Co1 N2 1.973(3) . ? Co1 Cl2 2.2771(11) . ? Co1 Cl1 2.2783(11) . ? Co2 N5 1.946(3) . ? Co2 N8 1.948(3) . ? Co2 N7 1.951(4) . ? Co2 N6 1.956(3) . ? Co2 Cl3 2.2459(10) . ? Co2 Cl4 2.2833(11) . ? O1 H13 0.93(7) . ? O1 H14 1.01(6) . ? N4 C6 1.499(5) . ? N4 H6 0.83(4) . ? N4 H5 0.92(5) . ? N3 C4 1.482(5) . ? N3 H4 1.00(4) . ? N3 H3 0.83(4) . ? N8 C12 1.499(5) . ? N8 H12 0.91(4) . ? N8 H11 0.88(4) . ? N1 C5 1.489(5) . ? N1 C1 1.494(5) . ? N1 C3 1.514(4) . ? N6 C7 1.477(5) . ? N6 H8 0.87(4) . ? N6 H7 1.00(4) . ? N5 C11 1.496(5) . ? N5 C9 1.499(5) . ? N5 C8 1.512(5) . ? C2 N2 1.495(5) . ? C2 C1 1.513(5) . ? C2 H2B 0.9900 . ? C2 H2A 0.9900 . ? N2 H2 0.83(4) . ? N2 H1 0.86(4) . ? N7 C10 1.501(5) . ? N7 H10 0.76(4) . ? N7 H9 0.96(4) . ? C4 C3 1.516(5) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C10 C9 1.530(5) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C6 C5 1.525(5) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C12 C11 1.521(5) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? O2 H15 0.77(5) . ? O2 H16 0.77(5) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C8 C7 1.503(6) . ? C8 H8B 0.9900 . ? C8 H8A 0.9900 . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C5 H5B 0.9900 . ? C5 H5A 0.9900 . ? C7 H7B 0.9900 . ? C7 H7A 0.9900 . ? C3 H3B 0.9900 . ? C3 H3A 0.9900 . ? 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 N4 Co1 N3 93.80(15) . . ? N4 Co1 N1 84.71(14) . . ? N3 Co1 N1 87.92(14) . . ? N4 Co1 N2 170.59(15) . . ? N3 Co1 N2 90.27(15) . . ? N1 Co1 N2 86.97(14) . . ? N4 Co1 Cl2 92.01(10) . . ? N3 Co1 Cl2 86.84(10) . . ? N1 Co1 Cl2 173.62(10) . . ? N2 Co1 Cl2 96.68(11) . . ? N4 Co1 Cl1 89.10(11) . . ? N3 Co1 Cl1 176.57(11) . . ? N1 Co1 Cl1 94.17(10) . . ? N2 Co1 Cl1 87.13(11) . . ? Cl2 Co1 Cl1 91.24(4) . . ? N5 Co2 N8 87.42(13) . . ? N5 Co2 N7 86.75(14) . . ? N8 Co2 N7 172.22(15) . . ? N5 Co2 N6 86.37(14) . . ? N8 Co2 N6 90.34(15) . . ? N7 Co2 N6 94.42(15) . . ? N5 Co2 Cl3 174.06(11) . . ? N8 Co2 Cl3 93.83(10) . . ? N7 Co2 Cl3 92.50(11) . . ? N6 Co2 Cl3 87.81(10) . . ? N5 Co2 Cl4 93.73(10) . . ? N8 Co2 Cl4 88.09(11) . . ? N7 Co2 Cl4 87.16(11) . . ? N6 Co2 Cl4 178.42(11) . . ? Cl3 Co2 Cl4 92.12(4) . . ? H13 O1 H14 108(5) . . ? C6 N4 Co1 112.9(2) . . ? C6 N4 H6 108(3) . . ? Co1 N4 H6 111(3) . . ? C6 N4 H5 108(3) . . ? Co1 N4 H5 104(3) . . ? H6 N4 H5 114(4) . . ? C4 N3 Co1 110.9(3) . . ? C4 N3 H4 111(2) . . ? Co1 N3 H4 107(2) . . ? C4 N3 H3 108(3) . . ? Co1 N3 H3 115(3) . . ? H4 N3 H3 104(3) . . ? C12 N8 Co2 110.9(2) . . ? C12 N8 H12 112(3) . . ? Co2 N8 H12 110(3) . . ? C12 N8 H11 112(3) . . ? Co2 N8 H11 111(3) . . ? H12 N8 H11 100(4) . . ? C5 N1 C1 110.7(3) . . ? C5 N1 C3 108.6(3) . . ? C1 N1 C3 112.8(3) . . ? C5 N1 Co1 108.1(2) . . ? C1 N1 Co1 108.0(2) . . ? C3 N1 Co1 108.5(2) . . ? C7 N6 Co2 110.8(3) . . ? C7 N6 H8 110(3) . . ? Co2 N6 H8 107(3) . . ? C7 N6 H7 110(2) . . ? Co2 N6 H7 111(2) . . ? H8 N6 H7 109(4) . . ? C11 N5 C9 111.9(3) . . ? C11 N5 C8 111.9(3) . . ? C9 N5 C8 109.6(3) . . ? C11 N5 Co2 106.4(2) . . ? C9 N5 Co2 107.0(2) . . ? C8 N5 Co2 109.8(2) . . ? N2 C2 C1 109.6(3) . . ? N2 C2 H2B 109.8 . . ? C1 C2 H2B 109.8 . . ? N2 C2 H2A 109.8 . . ? C1 C2 H2A 109.8 . . ? H2B C2 H2A 108.2 . . ? C2 N2 Co1 110.4(2) . . ? C2 N2 H2 116(3) . . ? Co1 N2 H2 98(3) . . ? C2 N2 H1 110(3) . . ? Co1 N2 H1 110(3) . . ? H2 N2 H1 111(4) . . ? C10 N7 Co2 111.4(3) . . ? C10 N7 H10 108(4) . . ? Co2 N7 H10 113(4) . . ? C10 N7 H9 117(3) . . ? Co2 N7 H9 99(3) . . ? H10 N7 H9 108(4) . . ? N3 C4 C3 107.7(3) . . ? N3 C4 H4A 110.2 . . ? C3 C4 H4A 110.2 . . ? N3 C4 H4B 110.2 . . ? C3 C4 H4B 110.2 . . ? H4A C4 H4B 108.5 . . ? N7 C10 C9 109.1(3) . . ? N7 C10 H10A 109.9 . . ? C9 C10 H10A 109.9 . . ? N7 C10 H10B 109.9 . . ? C9 C10 H10B 109.9 . . ? H10A C10 H10B 108.3 . . ? N4 C6 C5 109.5(3) . . ? N4 C6 H6A 109.8 . . ? C5 C6 H6A 109.8 . . ? N4 C6 H6B 109.8 . . ? C5 C6 H6B 109.8 . . ? H6A C6 H6B 108.2 . . ? N8 C12 C11 109.2(3) . . ? N8 C12 H12A 109.8 . . ? C11 C12 H12A 109.8 . . ? N8 C12 H12B 109.8 . . ? C11 C12 H12B 109.8 . . ? H12A C12 H12B 108.3 . . ? H15 O2 H16 115(5) . . ? N1 C1 C2 109.2(3) . . ? N1 C1 H1A 109.8 . . ? C2 C1 H1A 109.8 . . ? N1 C1 H1B 109.8 . . ? C2 C1 H1B 109.8 . . ? H1A C1 H1B 108.3 . . ? N5 C11 C12 109.3(3) . . ? N5 C11 H11A 109.8 . . ? C12 C11 H11A 109.8 . . ? N5 C11 H11B 109.8 . . ? C12 C11 H11B 109.8 . . ? H11A C11 H11B 108.3 . . ? C7 C8 N5 110.9(3) . . ? C7 C8 H8B 109.5 . . ? N5 C8 H8B 109.5 . . ? C7 C8 H8A 109.5 . . ? N5 C8 H8A 109.5 . . ? H8B C8 H8A 108.0 . . ? N5 C9 C10 108.5(3) . . ? N5 C9 H9A 110.0 . . ? C10 C9 H9A 110.0 . . ? N5 C9 H9B 110.0 . . ? C10 C9 H9B 110.0 . . ? H9A C9 H9B 108.4 . . ? N1 C5 C6 108.1(3) . . ? N1 C5 H5B 110.1 . . ? C6 C5 H5B 110.1 . . ? N1 C5 H5A 110.1 . . ? C6 C5 H5A 110.1 . . ? H5B C5 H5A 108.4 . . ? N6 C7 C8 107.1(3) . . ? N6 C7 H7B 110.3 . . ? C8 C7 H7B 110.3 . . ? N6 C7 H7A 110.3 . . ? C8 C7 H7A 110.3 . . ? H7B C7 H7A 108.5 . . ? N1 C3 C4 110.8(3) . . ? N1 C3 H3B 109.5 . . ? C4 C3 H3B 109.5 . . ? N1 C3 H3A 109.5 . . ? C4 C3 H3A 109.5 . . ? H3B C3 H3A 108.1 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag C3 H3B Cl3 0.99 2.81 3.537(4) 130.8 2_657 yes C3 H3B Cl4 0.99 2.75 3.669(4) 154.9 2_657 yes C7 H7A Cl2 0.99 2.98 3.590(4) 121.2 . yes C5 H5A Cl1 0.99 2.71 3.191(4) 110.6 . yes C9 H9B Cl4 0.99 2.71 3.205(4) 111.0 . yes C8 H8A Cl5 0.99 2.83 3.732(4) 151.5 2_546 yes C11 H11B Cl5 0.99 2.79 3.734(4) 159.4 2_546 yes C11 H11A Cl4 0.99 2.74 3.228(4) 110.7 . yes C1 H1B Cl6 0.99 2.97 3.467(4) 112.2 2_756 yes C1 H1B Cl4 0.99 2.95 3.867(4) 154.2 2_657 yes O2 H16 Cl6 0.77(5) 2.33(5) 3.088(3) 172(5) 1_455 yes O2 H15 Cl5 0.77(5) 2.40(5) 3.160(3) 167(5) 2_646 yes C12 H12B Cl3 0.99 2.76 3.457(4) 127.7 1_455 yes C12 H12A Cl1 0.99 2.78 3.559(4) 135.9 1_455 yes C6 H6B Cl5 0.99 2.73 3.709(4) 171.3 2_647 yes C6 H6A Cl6 0.99 2.80 3.515(4) 129.9 1_556 yes C10 H10A Cl2 0.99 2.93 3.585(4) 124.3 2_546 yes C4 H4B Cl3 0.99 2.81 3.484(4) 126.1 2_657 yes C4 H4A Cl4 0.99 2.97 3.683(4) 130.1 2_557 yes N7 H9 O1 0.96(4) 2.38(4) 3.223(6) 146(3) 2_646 yes N7 H10 Cl5 0.76(4) 2.61(5) 3.302(4) 153(4) 2_646 yes N2 H1 Cl6 0.86(4) 2.40(4) 3.244(4) 170(4) 2_656 yes N2 H2 Cl1 0.83(4) 2.54(4) 2.938(4) 110(3) . yes C2 H2A Cl5 0.99 2.91 3.685(4) 136.3 . yes C2 H2B Cl3 0.99 2.77 3.624(4) 144.3 2_657 yes N6 H7 Cl5 1.00(4) 2.24(4) 3.231(4) 169(3) 2_646 yes N6 H8 Cl2 0.87(4) 2.70(4) 3.426(4) 143(4) . yes N8 H11 Cl2 0.88(4) 2.56(4) 3.413(3) 165(4) . yes N8 H12 Cl6 0.91(4) 2.54(4) 3.380(3) 154(3) 1_456 yes N3 H3 O2 0.83(4) 2.12(5) 2.901(5) 156(4) 1_556 yes N3 H4 Cl6 1.00(4) 2.40(4) 3.307(3) 150(3) 2_656 yes N4 H5 Cl3 0.92(5) 2.42(4) 3.263(3) 152(4) . yes N4 H6 O2 0.83(4) 2.17(5) 2.977(5) 163(4) 1_556 yes O1 H14 Cl5 1.01(6) 2.42(7) 3.401(4) 164(5) 2_646 yes O1 H13 Cl1 0.93(7) 2.24(7) 3.164(3) 175(6) . yes O1 H13 Cl1 0.93(7) 2.24(7) 3.164(3) 175(6) . yes O1 H14 Cl5 1.01(6) 2.42(7) 3.401(4) 164(5) 2_646 yes N4 H6 O2 0.83(4) 2.17(5) 2.977(5) 163(4) 1_556 yes N4 H5 Cl3 0.92(5) 2.42(4) 3.263(3) 152(4) . yes N3 H4 Cl6 1.00(4) 2.40(4) 3.307(3) 150(3) 2_656 yes N3 H3 O2 0.83(4) 2.12(5) 2.901(5) 156(4) 1_556 yes N8 H12 Cl6 0.91(4) 2.54(4) 3.380(3) 154(3) 1_456 yes N8 H11 Cl2 0.88(4) 2.56(4) 3.413(3) 165(4) . yes N6 H8 Cl2 0.87(4) 2.70(4) 3.426(4) 143(4) . yes N6 H7 Cl5 1.00(4) 2.24(4) 3.231(4) 169(3) 2_646 yes C2 H2B Cl3 0.99 2.77 3.624(4) 144.3 2_657 yes C2 H2A Cl5 0.99 2.91 3.685(4) 136.3 . yes N2 H2 Cl1 0.83(4) 2.54(4) 2.938(4) 110(3) . yes N2 H1 Cl6 0.86(4) 2.40(4) 3.244(4) 170(4) 2_656 yes N7 H10 Cl5 0.76(4) 2.61(5) 3.302(4) 153(4) 2_646 yes N7 H9 O1 0.96(4) 2.38(4) 3.223(6) 146(3) 2_646 yes C4 H4A Cl4 0.99 2.97 3.683(4) 130.1 2_557 yes C4 H4B Cl3 0.99 2.81 3.484(4) 126.1 2_657 yes C10 H10A Cl2 0.99 2.93 3.585(4) 124.3 2_546 yes C6 H6A Cl6 0.99 2.80 3.515(4) 129.9 1_556 yes C6 H6B Cl5 0.99 2.73 3.709(4) 171.3 2_647 yes C12 H12A Cl1 0.99 2.78 3.559(4) 135.9 1_455 yes C12 H12B Cl3 0.99 2.76 3.457(4) 127.7 1_455 yes O2 H15 Cl5 0.77(5) 2.40(5) 3.160(3) 167(5) 2_646 yes O2 H16 Cl6 0.77(5) 2.33(5) 3.088(3) 172(5) 1_455 yes C1 H1B Cl4 0.99 2.95 3.867(4) 154.2 2_657 yes C1 H1B Cl6 0.99 2.97 3.467(4) 112.2 2_756 yes C11 H11A Cl4 0.99 2.74 3.228(4) 110.7 . yes C11 H11B Cl5 0.99 2.79 3.734(4) 159.4 2_546 yes C8 H8A Cl5 0.99 2.83 3.732(4) 151.5 2_546 yes C9 H9B Cl4 0.99 2.71 3.205(4) 111.0 . yes C5 H5A Cl1 0.99 2.71 3.191(4) 110.6 . yes C7 H7A Cl2 0.99 2.98 3.590(4) 121.2 . yes C3 H3B Cl4 0.99 2.75 3.669(4) 154.9 2_657 yes C3 H3B Cl3 0.99 2.81 3.537(4) 130.8 2_657 yes O1 H13 Cl1 0.93(7) 2.24(7) 3.164(3) 175(6) . yes O1 H14 Cl5 1.01(6) 2.42(7) 3.401(4) 164(5) 2_646 yes N4 H6 O2 0.83(4) 2.17(5) 2.977(5) 163(4) 1_556 yes N4 H5 Cl3 0.92(5) 2.42(4) 3.263(3) 152(4) . yes N3 H4 Cl6 1.00(4) 2.40(4) 3.307(3) 150(3) 2_656 yes N3 H3 O2 0.83(4) 2.12(5) 2.901(5) 156(4) 1_556 yes N8 H12 Cl6 0.91(4) 2.54(4) 3.380(3) 154(3) 1_456 yes N8 H11 Cl2 0.88(4) 2.56(4) 3.413(3) 165(4) . yes N6 H8 Cl2 0.87(4) 2.70(4) 3.426(4) 143(4) . yes N6 H7 Cl5 1.00(4) 2.24(4) 3.231(4) 169(3) 2_646 yes C2 H2B Cl3 0.99 2.77 3.624(4) 144.3 2_657 yes C2 H2A Cl5 0.99 2.91 3.685(4) 136.3 . yes N2 H2 Cl1 0.83(4) 2.54(4) 2.938(4) 110(3) . yes N2 H1 Cl6 0.86(4) 2.40(4) 3.244(4) 170(4) 2_656 yes N7 H10 Cl5 0.76(4) 2.61(5) 3.302(4) 153(4) 2_646 yes N7 H9 O1 0.96(4) 2.38(4) 3.223(6) 146(3) 2_646 yes C4 H4A Cl4 0.99 2.97 3.683(4) 130.1 2_557 yes C4 H4B Cl3 0.99 2.81 3.484(4) 126.1 2_657 yes C10 H10A Cl2 0.99 2.93 3.585(4) 124.3 2_546 yes C6 H6A Cl6 0.99 2.80 3.515(4) 129.9 1_556 yes C6 H6B Cl5 0.99 2.73 3.709(4) 171.3 2_647 yes C12 H12A Cl1 0.99 2.78 3.559(4) 135.9 1_455 yes C12 H12B Cl3 0.99 2.76 3.457(4) 127.7 1_455 yes O2 H15 Cl5 0.77(5) 2.40(5) 3.160(3) 167(5) 2_646 yes O2 H16 Cl6 0.77(5) 2.33(5) 3.088(3) 172(5) 1_455 yes C1 H1B Cl4 0.99 2.95 3.867(4) 154.2 2_657 yes C1 H1B Cl6 0.99 2.97 3.467(4) 112.2 2_756 yes C11 H11A Cl4 0.99 2.74 3.228(4) 110.7 . yes C11 H11B Cl5 0.99 2.79 3.734(4) 159.4 2_546 yes C8 H8A Cl5 0.99 2.83 3.732(4) 151.5 2_546 yes C9 H9B Cl4 0.99 2.71 3.205(4) 111.0 . yes C5 H5A Cl1 0.99 2.71 3.191(4) 110.6 . yes C7 H7A Cl2 0.99 2.98 3.590(4) 121.2 . yes C3 H3B Cl4 0.99 2.75 3.669(4) 154.9 2_657 yes C3 H3B Cl3 0.99 2.81 3.537(4) 130.8 2_657 yes _refine_diff_density_max 0.369 _refine_diff_density_min -0.243 _refine_diff_density_rms 0.055 _shelx_res_file ; TITL P21_a.res in P2(1) P21_a.res created by SHELXL-2017/1 at 16:21:52 on 13-Jul-2020 CELL 1.54178 7.6672 15.7153 10.7170 90.000 92.964 90.000 ZERR 4.000 0.0003 0.0005 0.0004 0.000 0.002 0.000 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C H Cl Co N O UNIT 24 80 12 4 16 4 OMIT 0 3 3 OMIT 2 -5 5 OMIT 6 -6 4 L.S. 25 ACTA BOND $H FMAP 2 PLAN 2 HTAB C3 Cl3_$5 HTAB C3 Cl4_$5 HTAB C7 Cl2 HTAB C5 Cl1 HTAB C9 Cl4 HTAB C8 Cl5_$7 HTAB C11 Cl5_$7 HTAB C11 Cl4 HTAB C1 Cl6_$10 HTAB C1 Cl4_$5 HTAB O2 Cl6_$9 HTAB O2 Cl5_$1 HTAB C12 Cl3_$9 HTAB C12 Cl1_$9 HTAB C6 Cl5_$8 HTAB C6 Cl6_$2 HTAB C10 Cl2_$7 HTAB C4 Cl3_$5 HTAB C4 Cl4_$6 HTAB N7 O1_$1 HTAB N7 Cl5_$1 HTAB N2 Cl6_$3 HTAB N2 Cl1 HTAB C2 Cl5 HTAB C2 Cl3_$5 HTAB N6 Cl5_$1 HTAB N6 Cl2 HTAB N8 Cl2 HTAB N8 Cl6_$4 HTAB N3 O2_$2 HTAB N3 Cl6_$3 HTAB N4 Cl3 HTAB N4 O2_$2 HTAB O1 Cl5_$1 HTAB O1 Cl1 SIZE 0.232 0.254 0.279 HTAB HTAB O1 Cl1 EQIV $1 -x+1, y-1/2, -z+1 HTAB O1 Cl5_$1 EQIV $2 x, y, z+1 HTAB N4 O2_$2 HTAB N4 Cl3 EQIV $3 -x+1, y+1/2, -z+1 HTAB N3 Cl6_$3 HTAB N3 O2_$2 EQIV $4 x-1, y, z+1 HTAB N8 Cl6_$4 HTAB N8 Cl2 HTAB N6 Cl2 HTAB N6 Cl5_$1 EQIV $5 -x+1, y+1/2, -z+2 HTAB C2 Cl3_$5 HTAB C2 Cl5 HTAB N2 Cl1 HTAB N2 Cl6_$3 HTAB N7 Cl5_$1 HTAB N7 O1_$1 EQIV $6 -x, y+1/2, -z+2 HTAB C4 Cl4_$6 HTAB C4 Cl3_$5 EQIV $7 -x, y-1/2, -z+1 HTAB C10 Cl2_$7 HTAB C6 Cl6_$2 EQIV $8 -x+1, y-1/2, -z+2 HTAB C6 Cl5_$8 EQIV $9 x-1, y, z HTAB C12 Cl1_$9 HTAB C12 Cl3_$9 HTAB O2 Cl5_$1 HTAB O2 Cl6_$9 HTAB C1 Cl4_$5 EQIV $10 -x+2, y+1/2, -z+1 HTAB C1 Cl6_$10 HTAB C11 Cl4 HTAB C11 Cl5_$7 HTAB C8 Cl5_$7 HTAB C9 Cl4 HTAB C5 Cl1 HTAB C7 Cl2 HTAB C3 Cl4_$5 HTAB C3 Cl3_$5 HTAB O1 Cl1 HTAB O1 Cl5_$1 HTAB N4 O2_$2 HTAB N4 Cl3 HTAB N3 Cl6_$3 HTAB N3 O2_$2 HTAB N8 Cl6_$4 HTAB N8 Cl2 HTAB N6 Cl2 HTAB N6 Cl5_$1 HTAB C2 Cl3_$5 HTAB C2 Cl5 HTAB N2 Cl1 HTAB N2 Cl6_$3 HTAB N7 Cl5_$1 HTAB N7 O1_$1 HTAB C4 Cl4_$6 HTAB C4 Cl3_$5 HTAB C10 Cl2_$7 HTAB C6 Cl6_$2 HTAB C6 Cl5_$8 HTAB C12 Cl1_$9 HTAB C12 Cl3_$9 HTAB O2 Cl5_$1 HTAB O2 Cl6_$9 HTAB C1 Cl4_$5 HTAB C1 Cl6_$10 HTAB C11 Cl4 HTAB C11 Cl5_$7 HTAB C8 Cl5_$7 HTAB C9 Cl4 HTAB C5 Cl1 HTAB C7 Cl2 HTAB C3 Cl4_$5 HTAB C3 Cl3_$5 TEMP -173.130 WGHT 0.000000 EXTI 0.001176 FVAR 0.58081 CO1 4 0.394423 0.362099 0.901676 11.00000 0.01358 0.00809 = 0.00958 -0.00060 -0.00161 0.00080 CO2 4 0.131372 0.084832 0.616919 11.00000 0.01044 0.00986 = 0.01031 -0.00056 -0.00035 0.00020 CL4 3 0.055654 -0.043667 0.697547 11.00000 0.01565 0.01150 = 0.01803 0.00178 -0.00102 -0.00149 CL3 3 0.380174 0.089458 0.736906 11.00000 0.01240 0.01214 = 0.01479 -0.00066 -0.00277 -0.00047 CL1 3 0.555939 0.337186 0.732886 11.00000 0.02526 0.01690 = 0.01330 -0.00106 0.00398 0.00484 CL2 3 0.141361 0.342146 0.784620 11.00000 0.02021 0.01345 = 0.01663 -0.00103 -0.00758 0.00042 CL5 3 0.543732 0.665689 0.669917 11.00000 0.01687 0.02601 = 0.01299 -0.00225 0.00058 0.00211 CL6 3 0.929784 0.073949 0.037146 11.00000 0.01645 0.01361 = 0.01998 -0.00022 0.00037 -0.00154 O1 6 0.494423 0.367703 0.442094 11.00000 0.09881 0.04049 = 0.01953 0.00273 -0.00139 -0.01404 H13 2 0.507066 0.356054 0.527085 11.00000 -1.50000 H14 2 0.498218 0.311776 0.395261 11.00000 -1.51200 N4 5 0.410578 0.242144 0.943220 11.00000 0.01498 0.01293 = 0.01315 -0.00159 -0.00106 -0.00110 H6 2 0.331063 0.227987 0.989078 11.00000 -1.20000 H5 2 0.405092 0.214989 0.866608 11.00000 -1.20000 N3 5 0.249682 0.388655 1.039700 11.00000 0.01130 0.00944 = 0.01489 0.00008 -0.00128 -0.00060 H4 2 0.159275 0.430294 1.008458 11.00000 -1.20000 H3 2 0.191825 0.348091 1.066065 11.00000 -1.20000 N8 5 -0.006694 0.138869 0.742297 11.00000 0.01414 0.01303 = 0.01166 0.00121 -0.00137 0.00063 H12 2 0.002824 0.108577 0.814579 11.00000 -1.20000 H11 2 0.040731 0.187383 0.767250 11.00000 -1.20000 N1 5 0.596950 0.373968 1.017119 11.00000 0.00937 0.00917 = 0.01366 0.00024 -0.00184 0.00160 N6 5 0.193086 0.196441 0.551620 11.00000 0.01400 0.01340 = 0.01129 0.00064 -0.00029 -0.00056 H8 2 0.233236 0.226224 0.614645 11.00000 -1.20000 H7 2 0.286487 0.191144 0.490455 11.00000 -1.20000 N5 5 -0.075034 0.090942 0.503764 11.00000 0.01057 0.01417 = 0.01310 -0.00092 -0.00204 -0.00212 C2 1 0.572389 0.520657 0.940402 11.00000 0.01832 0.01089 = 0.01683 0.00108 -0.00339 -0.00280 AFIX 23 H2B 2 0.531639 0.549336 1.015818 11.00000 -1.20000 H2A 2 0.632323 0.563358 0.889903 11.00000 -1.20000 AFIX 0 N2 5 0.419695 0.484505 0.865809 11.00000 0.01539 0.01115 = 0.01382 -0.00025 0.00003 0.00319 H2 2 0.430068 0.481156 0.788847 11.00000 -1.20000 H1 2 0.326451 0.511177 0.882688 11.00000 -1.20000 N7 5 0.241408 0.021562 0.485488 11.00000 0.01411 0.01349 = 0.01694 -0.00118 0.00042 -0.00199 H10 2 0.318259 0.044576 0.459586 11.00000 -1.20000 H9 2 0.285831 -0.025912 0.534083 11.00000 -1.20000 C4 1 0.356251 0.424001 1.146743 11.00000 0.01550 0.01381 = 0.01050 -0.00272 0.00149 0.00073 AFIX 23 H4A 2 0.299530 0.412339 1.225877 11.00000 -1.20000 H4B 2 0.368416 0.486369 1.137504 11.00000 -1.20000 AFIX 0 C10 1 0.113639 0.002333 0.378291 11.00000 0.02032 0.02512 = 0.01427 -0.00789 -0.00197 0.00009 AFIX 23 H10A 2 0.129755 -0.056903 0.349638 11.00000 -1.20000 H10B 2 0.133903 0.041053 0.307627 11.00000 -1.20000 AFIX 0 C6 1 0.580894 0.218999 1.009553 11.00000 0.01819 0.01093 = 0.01539 0.00105 0.00040 0.00277 AFIX 23 H6A 2 0.634081 0.170298 0.966920 11.00000 -1.20000 H6B 2 0.560791 0.201909 1.096554 11.00000 -1.20000 AFIX 0 C12 1 -0.192954 0.149315 0.695109 11.00000 0.01169 0.02232 = 0.01524 0.00041 0.00268 0.00346 AFIX 23 H12A 2 -0.214486 0.209109 0.669635 11.00000 -1.20000 H12B 2 -0.272098 0.135189 0.762230 11.00000 -1.20000 AFIX 0 O2 6 0.151994 0.224868 0.139540 11.00000 0.02311 0.01666 = 0.02480 0.00339 -0.00676 -0.00487 H15 2 0.215186 0.212381 0.194771 11.00000 -1.50000 H16 2 0.088877 0.189933 0.116211 11.00000 -1.50000 C1 1 0.698086 0.449917 0.978432 11.00000 0.01611 0.01363 = 0.01549 0.00107 0.00037 -0.00247 AFIX 23 H1A 2 0.769736 0.434878 0.907418 11.00000 -1.20000 H1B 2 0.777445 0.469066 1.048675 11.00000 -1.20000 AFIX 0 C11 1 -0.229026 0.090565 0.583993 11.00000 0.01064 0.02022 = 0.01532 0.00173 0.00136 0.00038 AFIX 23 H11A 2 -0.250700 0.032046 0.613687 11.00000 -1.20000 H11B 2 -0.334346 0.110094 0.534808 11.00000 -1.20000 AFIX 0 C8 1 -0.068568 0.170624 0.425068 11.00000 0.01699 0.02017 = 0.01368 0.00406 -0.00240 0.00338 AFIX 23 H8B 2 -0.017015 0.157032 0.344637 11.00000 -1.20000 H8A 2 -0.188716 0.191894 0.406777 11.00000 -1.20000 AFIX 0 C9 1 -0.072162 0.014115 0.420943 11.00000 0.01473 0.02016 = 0.01369 -0.00536 -0.00406 -0.00358 AFIX 23 H9A 2 -0.154364 0.021953 0.347531 11.00000 -1.20000 H9B 2 -0.108455 -0.036878 0.467241 11.00000 -1.20000 AFIX 0 C5 1 0.704020 0.295237 1.009757 11.00000 0.01324 0.01405 = 0.01479 0.00056 -0.00071 0.00379 AFIX 23 H5B 2 0.789092 0.292013 1.082307 11.00000 -1.20000 H5A 2 0.769367 0.295617 0.932466 11.00000 -1.20000 AFIX 0 C7 1 0.038335 0.238561 0.491467 11.00000 0.02010 0.01460 = 0.01906 0.00354 -0.00065 0.00156 AFIX 23 H7B 2 0.074713 0.282044 0.431232 11.00000 -1.20000 H7A 2 -0.030750 0.266832 0.555082 11.00000 -1.20000 AFIX 0 C3 1 0.534106 0.381815 1.148247 11.00000 0.01411 0.01345 = 0.01085 -0.00046 -0.00238 -0.00113 AFIX 23 H3B 2 0.618865 0.415888 1.200064 11.00000 -1.20000 H3A 2 0.527010 0.324547 1.186135 11.00000 -1.20000 AFIX 0 HKLF 4 REM P21_a.res in P2(1) REM R1 = 0.0220 for 3783 Fo > 4sig(Fo) and 0.0235 for all 3976 data REM 320 parameters refined using 1 restraints END WGHT 0.0000 0.0000 REM Instructions for potential hydrogen bonds HTAB O1 Cl1 HTAB O1 Cl5_$1 HTAB N4 O2_$2 HTAB N4 Cl3 HTAB N3 Cl6_$3 HTAB N3 O2_$2 HTAB N8 Cl6_$4 HTAB N8 Cl2 HTAB N6 Cl2 HTAB N6 Cl5_$1 HTAB C2 Cl3_$5 HTAB C2 Cl5 HTAB N2 Cl1 HTAB N2 Cl6_$3 HTAB N7 Cl5_$1 HTAB N7 O1_$1 HTAB C4 Cl4_$6 HTAB C4 Cl3_$5 HTAB C10 Cl2_$7 HTAB C6 Cl6_$2 HTAB C6 Cl5_$8 HTAB C12 Cl1_$9 HTAB C12 Cl3_$9 HTAB O2 Cl5_$1 HTAB O2 Cl6_$9 HTAB C1 Cl4_$5 HTAB C1 Cl6_$10 HTAB C11 Cl4 HTAB C11 Cl5_$7 HTAB C8 Cl5_$7 HTAB C9 Cl4 HTAB C5 Cl1 HTAB C7 Cl2 HTAB C3 Cl4_$5 HTAB C3 Cl3_$5 REM Highest difference peak 0.369, deepest hole -0.243, 1-sigma level 0.055 Q1 1 0.4666 0.3471 0.8202 11.00000 0.05 0.37 Q2 1 0.3426 0.3931 0.9790 11.00000 0.05 0.31 ; _shelx_res_checksum 95639 _shelx_hkl_file ; 1 0 0 157.78 11.30 -1 0 0 156.28 10.50 1 0 0 138.99 10.90 1 0 0 164.18 13.90 -1 0 0 145.39 9.40 1 0 0 143.69 9.90 1 0 0 150.58 12.20 -1 0 0 162.38 9.70 2 0 0 3268.07 171.98 -2 0 0 3108.29 162.48 2 0 0 2748.82 161.98 -2 0 0 3090.59 170.58 -2 0 0 3297.77 162.48 2 0 0 3140.89 168.18 2 0 0 3282.67 165.48 2 0 0 2838.02 164.38 -3 0 0 513.85 43.50 -3 0 0 513.05 35.00 -3 0 0 505.65 33.50 3 0 0 512.05 41.20 3 0 0 471.05 37.30 3 0 0 505.95 37.70 4 0 0 2096.19 129.69 4 0 0 2010.40 122.79 -4 0 0 2053.69 119.99 4 0 0 1960.50 109.39 4 0 0 2016.00 123.69 -4 0 0 2027.80 129.19 -4 0 0 2087.89 115.09 -5 0 0 240.58 25.40 5 0 0 218.78 35.80 5 0 0 227.38 21.00 5 0 0 212.98 30.00 -5 0 0 228.88 34.80 -5 0 0 203.08 29.00 6 0 0 872.61 73.49 6 0 0 912.01 65.49 6 0 0 883.31 58.29 -6 0 0 909.11 67.69 7 0 0 91.79 25.60 7 0 0 85.59 17.70 7 0 0 91.79 21.30 8 0 0 19.60 11.30 8 0 0 15.10 14.00 9 0 0 102.99 14.00 9 0 0 85.69 14.50 0 -1 0 3.50 1.30 0 -1 0 2.30 1.10 0 -1 0 9.10 1.90 0 -1 0 3.20 2.40 0 -1 0 1.30 1.40 0 1 0 1.90 1.10 0 1 0 1.80 0.90 0 1 0 3.10 1.70 0 1 0 1.20 1.90 1 -1 0 1336.37 75.49 -1 -1 0 1412.76 75.79 1 -1 0 1482.05 74.69 1 -1 0 1416.46 77.99 -1 -1 0 1515.75 81.39 1 -1 0 1374.26 74.99 1 -1 0 1450.25 75.39 -1 -1 0 1568.24 76.99 1 -1 0 1518.55 79.99 1 1 0 1326.27 75.89 1 1 0 1442.36 78.59 1 1 0 1455.75 79.39 1 1 0 1351.56 77.59 2 -1 0 87.79 14.00 2 -1 0 77.99 11.50 2 -1 0 80.39 8.50 -2 -1 0 86.29 14.30 -2 -1 0 73.79 9.00 2 -1 0 68.79 8.60 2 -1 0 69.89 8.10 -2 -1 0 82.69 9.60 2 1 0 50.69 7.80 -2 1 0 61.49 6.70 -2 1 0 59.19 7.80 2 1 0 62.19 11.20 2 1 0 56.89 10.60 2 1 0 55.09 9.30 -3 -1 0 533.35 44.60 3 -1 0 573.84 44.80 -3 -1 0 551.74 34.30 3 -1 0 547.05 35.90 3 -1 0 546.95 41.70 -3 -1 0 550.24 36.30 3 -1 0 508.55 36.60 3 1 0 416.46 38.80 3 1 0 436.26 38.30 -3 1 0 457.55 33.20 3 1 0 410.06 36.60 -3 1 0 430.46 32.60 -4 -1 0 897.91 59.69 4 -1 0 854.31 60.39 -4 -1 0 890.31 68.39 -4 -1 0 938.91 54.99 4 -1 0 872.21 66.09 4 -1 0 911.01 58.89 4 -1 0 871.21 47.40 4 1 0 783.22 64.49 -4 1 0 746.13 51.89 4 1 0 738.23 48.90 -4 1 0 788.82 64.79 -4 1 0 759.92 55.79 4 1 0 727.13 59.89 4 1 0 757.82 60.69 -5 -1 0 848.02 71.29 -5 -1 0 963.10 65.09 5 -1 0 930.61 58.79 5 -1 0 930.21 71.59 5 -1 0 897.71 80.59 -5 -1 0 964.60 80.89 5 1 0 1082.49 79.99 5 1 0 993.30 74.49 -5 1 0 1072.49 82.09 -5 1 0 1028.60 73.79 5 1 0 1070.09 61.59 5 1 0 1058.59 83.69 -5 1 0 1058.19 65.39 6 -1 0 404.76 39.40 6 -1 0 369.86 31.80 6 -1 0 348.27 43.40 6 -1 0 356.66 37.30 6 1 0 419.06 38.60 6 1 0 443.46 35.20 6 1 0 414.26 46.90 7 -1 0 217.38 37.40 7 -1 0 235.38 26.30 7 -1 0 203.38 28.60 7 1 0 253.17 29.50 7 1 0 259.27 28.00 8 -1 0 159.28 28.30 8 -1 0 169.88 22.40 8 1 0 103.69 19.30 8 1 0 112.79 25.40 9 -1 0 361.76 31.10 9 1 0 483.15 33.30 9 1 0 485.25 32.20 0 -2 0 497.35 29.40 0 -2 0 510.85 29.30 0 -2 0 464.75 30.80 0 -2 0 470.95 34.50 0 -2 0 526.85 29.70 0 -2 0 483.65 30.10 0 2 0 585.44 32.00 0 2 0 585.44 30.90 0 2 0 577.74 30.70 -1 -2 0 4953.00 256.77 1 -2 0 4928.41 255.97 1 -2 0 4949.70 256.17 1 -2 0 4796.72 255.47 -1 -2 0 5188.98 262.07 1 -2 0 5134.19 260.67 -1 -2 0 5031.40 263.97 1 -2 0 4650.03 257.77 -1 -2 0 4871.71 257.67 1 -2 0 4785.62 257.47 1 2 0 4927.01 259.27 1 2 0 5264.27 261.87 1 2 0 5217.28 259.87 -2 -2 0 6.90 4.20 2 -2 0 9.50 6.30 -2 -2 0 10.00 4.80 2 -2 0 6.80 3.90 -2 -2 0 10.00 3.90 2 -2 0 7.90 5.60 -2 -2 0 8.40 7.40 2 -2 0 15.10 5.20 2 -2 0 8.30 4.00 2 2 0 4.70 5.00 -2 2 0 4.70 2.30 2 2 0 6.80 4.90 2 2 0 5.70 5.40 3 -2 0 264.47 21.80 -3 -2 0 264.27 31.30 3 -2 0 276.97 30.00 -3 -2 0 274.27 23.20 3 -2 0 259.77 27.50 3 -2 0 259.27 23.70 -3 -2 0 267.57 24.40 -4 -2 0 115.59 25.00 -4 -2 0 120.59 17.60 4 -2 0 121.69 10.80 4 -2 0 127.49 18.00 4 -2 0 139.29 24.30 -4 -2 0 136.29 20.70 4 -2 0 134.49 25.20 -4 2 0 129.29 17.30 -4 2 0 131.59 24.10 4 2 0 120.89 23.10 4 2 0 143.69 23.40 4 2 0 119.19 21.40 -4 2 0 131.69 18.30 4 2 0 138.09 15.50 5 2 0 228.28 49.40 5 2 0 193.38 29.80 -5 2 0 230.88 24.80 -5 2 0 212.58 29.40 5 2 0 235.88 34.90 5 2 0 217.98 34.80 5 2 0 236.58 23.60 6 -2 0 154.88 30.80 6 -2 0 152.38 19.60 6 -2 0 143.99 24.00 6 -2 0 162.08 25.50 7 -2 0 291.37 34.10 7 -2 0 303.07 42.50 7 -2 0 320.07 36.20 7 -2 0 290.37 29.40 7 2 0 378.56 35.60 7 2 0 402.66 46.00 7 2 0 399.06 33.50 8 -2 0 20.30 11.10 8 -2 0 17.40 13.60 8 2 0 11.30 12.50 8 2 0 7.20 9.40 9 2 0 115.99 13.90 9 2 0 118.09 15.70 0 -3 0 4.50 3.00 0 -3 0 7.00 2.70 0 -3 0 6.10 3.50 0 -3 0 4.80 3.00 0 -3 0 4.10 2.60 0 -3 0 8.70 6.20 0 3 0 5.80 3.40 0 3 0 3.50 2.70 -1 -3 0 791.42 48.90 1 -3 0 850.31 48.30 -1 -3 0 886.91 49.50 -1 -3 0 844.02 47.80 1 -3 0 881.61 46.40 1 -3 0 851.41 45.20 1 -3 0 829.52 47.20 -1 -3 0 848.62 49.10 -1 3 0 652.03 46.00 -2 -3 0 2082.49 118.19 -2 -3 0 1989.20 115.79 2 -3 0 2075.69 114.29 2 -3 0 2134.29 123.19 2 -3 0 2055.39 115.39 2 -3 0 2073.39 113.19 -2 -3 0 2182.98 127.79 -2 -3 0 2048.90 116.99 2 -3 0 2038.90 115.59 2 -3 0 1998.00 119.19 2 3 0 2204.18 121.19 -2 3 0 2334.77 113.09 2 3 0 2318.07 122.79 -2 3 0 2219.38 111.59 2 3 0 2225.48 122.99 3 -3 0 8.30 8.90 3 3 0 76.19 15.60 3 3 0 70.59 15.00 3 3 0 69.49 10.60 4 -3 0 897.01 74.59 4 -3 0 870.91 53.89 -4 -3 0 910.31 68.69 -4 -3 0 893.11 63.39 4 -3 0 884.01 72.49 -4 -3 0 876.31 76.49 4 -3 0 932.81 63.89 -4 3 0 1148.79 68.19 4 3 0 1072.69 73.59 4 3 0 1091.09 76.69 4 3 0 1158.38 76.99 4 3 0 1131.29 62.59 -4 3 0 1185.78 65.39 5 -3 0 1733.03 93.99 -5 -3 0 1752.52 103.49 5 -3 0 1763.62 112.19 5 -3 0 1741.63 108.19 -5 -3 0 1680.23 112.69 5 3 0 1724.43 100.59 -5 3 0 1639.74 101.29 5 3 0 1653.83 113.09 -5 3 0 1612.74 109.49 5 3 0 1792.02 119.99 5 3 0 1588.34 111.69 6 -3 0 568.04 39.50 6 -3 0 490.45 45.00 6 -3 0 526.55 53.99 6 -3 0 571.84 48.40 6 3 0 500.65 43.10 6 3 0 583.84 44.30 7 -3 0 869.11 74.19 7 -3 0 887.41 65.79 7 -3 0 918.21 65.49 7 3 0 856.11 61.89 7 3 0 913.71 73.59 7 3 0 881.71 60.59 8 -3 0 320.07 30.30 8 -3 0 342.57 38.10 8 3 0 274.87 34.10 8 3 0 232.98 29.00 8 3 0 260.27 26.90 0 -4 0 4416.96 233.48 0 -4 0 4353.36 232.98 0 -4 0 4512.25 243.08 0 -4 0 4460.15 233.58 0 -4 0 4253.97 233.08 0 4 0 4778.82 235.28 0 4 0 4620.74 236.48 1 -4 0 1257.27 71.49 1 -4 0 1188.78 63.69 1 -4 0 1068.79 64.39 1 -4 0 1066.89 64.59 1 -4 0 1183.28 62.99 -1 -4 0 1220.28 68.89 -1 -4 0 1199.28 67.39 -1 -4 0 1185.78 67.09 -1 -4 0 1184.78 65.79 -1 4 0 1248.38 69.89 -1 4 0 1010.00 62.69 1 4 0 1031.30 68.79 -1 4 0 1102.69 63.79 1 4 0 1083.99 68.19 2 -4 0 362.56 23.40 -2 -4 0 332.77 26.30 2 -4 0 347.77 24.30 -2 -4 0 347.67 28.30 2 -4 0 355.76 31.90 -2 -4 0 360.06 35.70 -2 -4 0 334.27 27.30 -2 -4 0 344.87 29.40 2 -4 0 327.87 25.10 2 -4 0 336.37 27.90 -2 4 0 333.97 22.60 2 4 0 327.67 29.40 2 4 0 360.86 31.50 2 4 0 369.06 30.90 -2 4 0 355.96 25.30 3 -4 0 282.37 32.80 3 -4 0 291.77 24.60 -3 -4 0 286.57 35.70 3 -4 0 289.37 24.20 -3 -4 0 288.07 27.30 -3 -4 0 302.97 30.10 3 -4 0 277.07 29.80 3 4 0 336.77 33.10 3 4 0 344.67 26.10 3 4 0 350.16 32.80 -3 4 0 373.36 27.10 3 4 0 357.96 33.50 -4 -4 0 1690.83 113.59 4 -4 0 1703.93 94.29 4 -4 0 1776.92 110.79 4 -4 0 1768.82 107.99 -4 -4 0 1730.73 102.99 4 -4 0 1718.63 83.59 -4 -4 0 1688.23 96.69 4 4 0 1307.87 102.19 4 4 0 1438.06 91.49 4 4 0 1479.85 105.19 -4 4 0 1403.26 91.79 4 4 0 1333.57 99.59 -4 4 0 1405.06 94.79 5 -4 0 144.99 15.30 5 -4 0 155.58 28.30 -5 -4 0 150.78 23.60 -5 -4 0 132.89 26.40 -5 4 0 193.58 23.70 5 4 0 195.08 22.30 5 4 0 193.18 29.20 5 4 0 217.88 34.30 5 4 0 200.18 31.10 6 -4 0 104.39 21.30 6 -4 0 108.19 15.10 6 -4 0 102.49 26.10 6 -4 0 101.79 22.50 6 4 0 56.69 21.30 6 4 0 45.40 14.10 6 4 0 46.30 15.00 7 -4 0 106.19 23.20 7 -4 0 91.39 21.30 7 -4 0 92.59 16.40 7 -4 0 105.29 27.20 7 4 0 76.89 18.60 7 4 0 77.49 16.30 7 4 0 71.59 22.10 8 -4 0 546.75 50.49 8 -4 0 511.95 44.60 8 -4 0 539.65 43.00 8 4 0 562.54 43.00 8 4 0 548.75 40.50 8 4 0 558.04 48.00 0 -5 0 16.70 8.70 0 -5 0 7.50 3.90 0 -5 0 18.00 7.00 0 -5 0 5.20 3.80 0 -5 0 11.60 5.60 0 5 0 8.10 5.50 0 5 0 3.90 3.70 -1 -5 0 273.67 23.50 -1 -5 0 254.17 25.00 1 -5 0 286.87 27.20 1 -5 0 261.97 20.40 -1 -5 0 193.18 30.90 1 -5 0 272.47 19.80 1 -5 0 283.87 20.40 -1 -5 0 295.67 23.80 -1 -5 0 262.77 21.90 -2 -5 0 90.59 15.00 -2 -5 0 88.29 14.30 2 -5 0 76.59 12.90 -2 -5 0 91.09 21.00 2 -5 0 83.99 11.20 2 -5 0 92.09 10.70 2 -5 0 93.99 17.20 -2 -5 0 80.79 14.80 -3 -5 0 457.35 41.80 -3 -5 0 477.55 38.00 3 -5 0 483.05 34.20 3 -5 0 481.55 34.00 3 -5 0 480.75 40.80 3 -5 0 472.55 44.50 -3 -5 0 479.85 48.90 -3 -5 0 483.45 41.20 4 -5 0 387.26 23.90 -4 -5 0 405.66 36.00 4 -5 0 397.86 44.30 4 -5 0 410.96 33.90 -4 -5 0 368.76 42.30 -4 -5 0 392.46 47.90 4 -5 0 392.16 41.70 -4 -5 0 394.06 39.90 4 5 0 372.36 31.40 4 5 0 387.66 40.70 -4 5 0 407.36 33.30 4 5 0 416.06 43.90 -4 5 0 389.26 35.50 -5 -5 0 993.70 72.09 5 -5 0 1037.70 60.89 5 -5 0 1061.19 79.09 5 5 0 1079.99 80.09 -5 5 0 1071.59 71.99 5 5 0 1025.90 67.69 5 5 0 1146.59 88.99 6 -5 0 139.39 18.00 6 -5 0 111.69 22.80 6 -5 0 143.09 25.30 6 -5 0 141.39 29.50 6 5 0 118.99 26.30 6 5 0 118.19 19.00 6 5 0 122.49 20.80 6 5 0 124.19 28.00 7 -5 0 147.89 23.90 7 -5 0 163.68 31.30 7 -5 0 164.28 25.60 7 5 0 70.79 17.00 7 5 0 64.79 21.10 7 5 0 90.09 22.20 7 5 0 89.19 16.70 8 -5 0 121.89 19.30 8 -5 0 125.39 23.90 8 -5 0 104.99 18.40 8 5 0 47.00 11.70 8 5 0 63.89 16.90 8 5 0 52.19 15.90 0 -6 0 1665.43 99.79 0 -6 0 1599.34 87.39 0 -6 0 1536.95 84.49 0 -6 0 1662.63 88.69 0 6 0 1283.97 86.99 -1 -6 0 2690.63 170.28 1 -6 0 2828.52 147.29 -1 -6 0 2609.84 149.69 1 -6 0 2665.73 157.08 1 -6 0 2694.03 147.29 -1 -6 0 2788.12 150.68 1 -6 0 2392.36 145.69 1 6 0 2864.31 153.58 -1 6 0 3072.59 159.68 2 -6 0 323.77 23.90 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323.47 40.40 7 6 0 244.18 30.70 7 6 0 246.88 31.70 7 6 0 245.58 35.20 8 -6 0 200.68 23.40 8 -6 0 228.38 29.80 8 -6 0 199.18 23.90 -8 -6 0 217.68 36.30 8 6 0 219.28 23.20 0 -7 0 9.90 9.30 0 -7 0 5.20 5.60 0 -7 0 2.20 4.70 0 -7 0 2.60 3.40 0 7 0 5.00 5.10 1 -7 0 1892.71 106.09 -1 -7 0 1819.62 109.29 -1 -7 0 1888.31 108.79 1 -7 0 1898.21 107.39 -1 -7 0 2086.49 127.99 1 -7 0 1851.11 117.39 1 -7 0 1817.82 100.59 -1 -7 0 1834.42 102.19 1 7 0 1922.81 112.49 -1 7 0 1964.40 119.79 -2 -7 0 93.39 16.00 2 -7 0 92.09 13.50 2 -7 0 84.59 19.00 -2 -7 0 48.10 20.70 2 -7 0 92.29 13.10 2 -7 0 83.59 8.20 -2 7 0 64.39 17.70 2 7 0 58.99 15.80 3 -7 0 292.77 26.20 -3 -7 0 296.37 29.40 -3 -7 0 177.48 39.10 3 -7 0 299.47 26.40 3 -7 0 288.07 18.70 3 -7 0 278.27 34.80 4 -7 0 412.76 24.90 -4 -7 0 412.86 37.30 4 -7 0 425.66 34.50 4 -7 0 431.66 40.40 4 7 0 275.37 40.40 4 7 0 260.77 37.20 5 -7 0 1347.57 72.39 5 -7 0 1348.17 91.19 5 -7 0 1289.77 82.59 5 7 0 1160.88 88.59 5 7 0 1158.08 82.49 5 7 0 1204.68 85.89 6 -7 0 173.08 32.60 6 -7 0 153.58 18.10 6 -7 0 140.39 24.70 6 7 0 182.68 31.80 6 7 0 159.98 27.00 6 7 0 145.69 25.80 7 -7 0 227.08 28.40 7 -7 0 181.38 34.30 -7 -7 0 269.27 46.50 7 -7 0 232.18 34.70 7 7 0 220.98 28.40 7 7 0 229.08 27.00 8 -7 0 510.55 40.50 -8 -7 0 519.45 50.99 8 -7 0 576.34 47.40 8 7 0 603.74 37.80 0 -8 0 4812.52 271.37 0 -8 0 4736.33 255.77 0 -8 0 4787.72 257.97 0 -8 0 4855.11 249.97 1 -8 0 1002.10 64.59 1 -8 0 984.40 56.69 -1 -8 0 1037.90 58.69 1 -8 0 1013.40 62.69 -1 -8 0 983.90 66.39 -1 -8 0 1013.00 64.89 1 -8 0 976.20 73.89 -1 -8 0 1017.90 77.49 1 8 0 1017.10 68.19 2 -8 0 217.18 16.60 2 -8 0 205.08 29.70 -2 -8 0 204.48 39.30 -2 -8 0 204.28 24.20 2 -8 0 224.18 23.00 2 -8 0 227.28 22.50 2 8 0 248.78 29.40 -2 8 0 245.38 32.00 3 -8 0 110.29 17.20 3 -8 0 116.59 17.60 -3 -8 0 118.39 20.70 -3 -8 0 83.49 30.90 3 -8 0 103.49 23.70 -4 -8 0 2023.00 125.49 4 -8 0 1992.30 124.09 4 -8 0 2129.09 123.19 4 -8 0 2103.39 112.29 4 -8 0 2122.99 130.49 -4 -8 0 1972.60 145.99 4 -8 0 2111.29 122.89 4 8 0 2137.19 141.39 -5 -8 0 492.25 66.89 5 -8 0 573.24 37.10 5 -8 0 558.34 52.59 5 -8 0 578.44 47.10 5 8 0 537.55 45.40 5 8 0 510.75 48.60 6 -8 0 136.89 17.20 -6 -8 0 140.29 38.90 6 -8 0 142.79 30.20 6 -8 0 145.49 24.60 6 8 0 108.29 22.60 6 8 0 87.79 22.80 -7 -8 0 76.69 29.10 7 -8 0 60.79 16.00 7 -8 0 63.69 19.20 8 -8 0 124.59 16.70 8 -8 0 140.39 20.90 0 -9 0 3.60 9.50 0 -9 0 1.20 4.70 0 -9 0 -0.50 6.20 0 -9 0 0.90 6.10 -1 -9 0 32.80 11.60 1 -9 0 41.50 8.50 -1 -9 0 34.50 15.40 1 -9 0 32.50 11.30 1 -9 0 31.30 10.30 1 -9 0 35.40 15.50 1 9 0 52.89 14.50 2 -9 0 593.84 36.60 -2 -9 0 603.54 61.99 2 -9 0 550.94 54.19 2 -9 0 559.24 44.60 -2 -9 0 598.74 45.50 2 -9 0 589.14 43.30 3 -9 0 36.50 15.00 3 -9 0 33.80 11.50 3 -9 0 40.00 9.00 3 -9 0 34.40 13.30 -3 -9 0 37.50 13.80 -3 -9 0 32.60 23.70 3 9 0 35.80 15.90 4 -9 0 37.50 8.90 -4 -9 0 16.00 25.20 4 -9 0 35.20 13.50 4 -9 0 36.40 14.80 4 -9 0 28.90 14.70 4 -9 0 33.70 13.10 -4 -9 0 32.90 13.90 4 9 0 44.20 20.00 4 9 0 49.80 16.80 4 9 0 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283.47 26.10 4 10 0 295.97 34.00 5 -10 0 78.79 22.20 5 -10 0 94.19 23.60 5 -10 0 83.49 14.30 5 -10 0 82.79 19.30 -5 -10 0 104.09 35.10 6 -10 0 140.29 17.50 -6 -10 0 168.48 36.10 6 -10 0 135.29 27.80 6 -10 0 142.29 24.00 7 -10 0 120.09 21.80 7 -10 0 112.39 18.50 -7 -10 0 131.09 26.00 7 10 0 143.19 19.60 0 -11 0 2.00 8.40 0 -11 0 0.00 8.40 0 -11 0 1.20 8.20 0 -11 0 1.60 8.30 0 -11 0 -1.60 5.80 -1 -11 0 214.88 28.40 1 -11 0 207.58 25.00 1 -11 0 212.18 28.60 1 -11 0 204.08 20.20 1 -11 0 218.08 28.00 -1 -11 0 227.38 27.70 -2 -11 0 418.36 37.80 2 -11 0 388.36 40.50 -2 -11 0 420.76 40.10 2 -11 0 410.56 36.00 2 -11 0 429.86 30.40 2 -11 0 404.36 36.00 2 -11 0 418.66 40.10 2 11 0 319.37 37.00 3 -11 0 320.67 36.10 3 -11 0 326.37 37.90 3 -11 0 347.67 33.10 -3 -11 0 310.97 38.40 3 -11 0 334.57 25.50 3 11 0 223.48 32.50 3 11 0 235.48 32.30 4 -11 0 717.33 48.30 4 -11 0 722.93 56.99 4 -11 0 726.13 62.29 4 -11 0 715.23 61.09 -4 -11 0 789.82 68.19 4 11 0 805.62 61.29 4 11 0 773.92 59.99 5 -11 0 929.41 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10.40 -1 -6 12 76.39 10.30 -1 -6 12 74.39 11.90 0 -6 12 114.09 14.90 0 -6 -12 119.89 12.30 0 -6 12 116.99 12.80 0 -6 12 112.59 13.70 0 6 12 78.49 14.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 88945