_symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c _cell_length_a 13.186(6) _cell_length_b 15.794(7) _cell_length_c 9.718(4) _cell_angle_alpha 90.00 _cell_angle_beta 102.575(7) _cell_angle_gamma 90.00 _cell_volume 1975.1(15) _cell_formula_units_Z 4 _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _refine_ls_number_reflns 2022 _refine_ls_number_parameters 137 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0782 _refine_ls_R_factor_gt 0.0503 _refine_ls_wR_factor_ref 0.1061 _refine_ls_wR_factor_gt 0.0946 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_restrained_S_all 1.086 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.5000 0.29804(4) 0.2500 0.0226(2) Uani 1 2 d S . . N1 N 0.5472(2) 0.30311(19) 0.0784(3) 0.0254(6) Uani 1 1 d . . . N2 N 0.3940(2) 0.37664(17) 0.1933(3) 0.0235(6) Uani 1 1 d . . . N3 N 0.5000 0.1431(3) 0.2500 0.0346(10) Uani 1 2 d S . . O1 O 0.42141(18) 0.18830(15) 0.2038(3) 0.0326(6) Uani 1 1 d . . . C1 C 0.6390(3) 0.3403(2) 0.0882(4) 0.0250(7) Uani 1 1 d . . . C2 C 0.6934(3) 0.3408(2) -0.0217(4) 0.0288(8) Uani 1 1 d . . . C3 C 0.7878(3) 0.3764(2) -0.0315(4) 0.0342(9) Uani 1 1 d . . . C4 C 0.8574(3) 0.4230(2) 0.0650(4) 0.0363(9) Uani 1 1 d . . . C5 C 0.8482(3) 0.4446(2) 0.1991(4) 0.0352(9) Uani 1 1 d . . . C6 C 0.7695(3) 0.4269(2) 0.2687(4) 0.0299(8) Uani 1 1 d . . . C7 C 0.6753(2) 0.3827(2) 0.2258(4) 0.0242(7) Uani 1 1 d . . . C8 C 0.3872(3) 0.4267(2) 0.0653(4) 0.0285(8) Uani 1 1 d . . . C9 C 0.3367(3) 0.3789(2) -0.0685(4) 0.0332(9) Uani 1 1 d . . . C10 C 0.3698(3) 0.2873(2) -0.0729(4) 0.0329(8) Uani 1 1 d . . . C11 C 0.4854(3) 0.2736(2) -0.0572(4) 0.0335(9) Uani 1 1 d . . . H2 H 0.6592 0.3115 -0.1041 0.035 Uiso 1 1 calc R . . H3 H 0.8075 0.3669 -0.1187 0.041 Uiso 1 1 calc R . . H4 H 0.9179 0.4423 0.0363 0.044 Uiso 1 1 calc R . . H5 H 0.9045 0.4766 0.2520 0.042 Uiso 1 1 calc R . . H6 H 0.7812 0.4486 0.3620 0.036 Uiso 1 1 calc R . . H8A H 0.4581 0.4442 0.0585 0.034 Uiso 1 1 calc R . . H8B H 0.3466 0.4786 0.0722 0.034 Uiso 1 1 calc R . . H9A H 0.2603 0.3807 -0.0788 0.040 Uiso 1 1 calc R . . H9B H 0.3531 0.4089 -0.1504 0.040 Uiso 1 1 calc R . . H10A H 0.3469 0.2561 0.0033 0.040 Uiso 1 1 calc R . . H10B H 0.3333 0.2624 -0.1638 0.040 Uiso 1 1 calc R . . H11A H 0.4986 0.2124 -0.0672 0.040 Uiso 1 1 calc R . . H11B H 0.5086 0.3037 -0.1342 0.040 Uiso 1 1 calc R . . 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 0.0168(3) 0.0269(4) 0.0247(3) 0.000 0.0055(3) 0.000 N1 0.0207(14) 0.0322(16) 0.0232(14) -0.0005(13) 0.0047(11) 0.0016(13) N2 0.0196(15) 0.0242(15) 0.0276(15) 0.0004(12) 0.0074(12) -0.0005(11) N3 0.027(2) 0.032(2) 0.044(3) 0.000 0.005(2) 0.000 O1 0.0313(14) 0.0308(14) 0.0376(14) 0.0015(11) 0.0116(11) -0.0015(11) C1 0.0221(18) 0.0227(17) 0.0308(18) 0.0072(14) 0.0070(15) 0.0060(14) C2 0.029(2) 0.0278(19) 0.0326(19) 0.0060(15) 0.0138(16) 0.0080(15) C3 0.034(2) 0.030(2) 0.044(2) 0.0091(17) 0.0211(18) 0.0110(17) C4 0.0238(19) 0.031(2) 0.060(3) 0.0132(18) 0.0211(19) 0.0049(16) C5 0.0229(19) 0.028(2) 0.056(3) 0.0063(17) 0.0117(18) 0.0011(15) C6 0.0261(19) 0.0241(19) 0.040(2) -0.0011(15) 0.0097(16) 0.0009(15) C7 0.0206(17) 0.0173(17) 0.0360(19) 0.0052(14) 0.0091(15) 0.0054(13) C8 0.0303(19) 0.0236(18) 0.034(2) 0.0070(15) 0.0127(16) 0.0056(15) C9 0.025(2) 0.041(2) 0.0308(19) 0.0101(16) 0.0003(16) 0.0041(16) C10 0.033(2) 0.038(2) 0.0266(17) -0.0006(16) 0.0025(15) -0.0024(17) C11 0.035(2) 0.040(2) 0.0259(18) -0.0059(16) 0.0074(16) 0.0013(17)