_symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'C2/c' _cell_length_a 18.096(4) _cell_length_b 14.441(3) _cell_length_c 13.753(3) _cell_angle_alpha 90 _cell_angle_beta 107.18(3) _cell_angle_gamma 90 _cell_volume 3433.6(14) _cell_formula_units_Z 8 _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type Bruker X8 ApexII 4K Kappa CCD _refine_ls_number_reflns 4107 _refine_ls_number_parameters 217 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.027 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_group _atom_site_disorder_assembly Re1 Re 0.65289(2) 0.55121(3) 0.85406(3) 0.02034(19) Uani 1 d . . . N1 N 0.6815(5) 0.6859(6) 0.7993(6) 0.0191(18) Uani 1 d . . . O01 O 0.6038(5) 0.3636(6) 0.9195(6) 0.034(2) Uani 1 d . . . O1 O 0.5507(4) 0.6196(5) 0.8630(6) 0.0236(16) Uani 1 d . . . O02 O 0.7917(5) 0.4395(6) 0.8372(7) 0.034(2) Uani 1 d . . . O03 O 0.7451(5) 0.5870(6) 1.0744(6) 0.0312(18) Uani 1 d . . . O04 O 0.5817(5) 0.5368(5) 0.6972(6) 0.0233(17) Uani 1 d . . . H04 H 0.5517 0.5767 0.662 0.028 Uiso 1 calc R . . C01 C 0.6204(7) 0.4363(8) 0.8942(9) 0.024(2) Uani 1 d . . . C1 C 0.6467(6) 0.7619(6) 0.8060(8) 0.017(2) Uani 1 d . . . H1 H 0.6632 0.8147 0.7769 0.02 Uiso 1 calc R . . C02 C 0.7391(7) 0.4839(8) 0.8405(9) 0.029(3) Uani 1 d . . . C03 C 0.7101(7) 0.5739(7) 0.9891(8) 0.019(2) Uani 1 d . . . C04 C 0.5793(8) 0.4549(7) 0.6377(10) 0.030(3) Uani 1 d . . . H04A H 0.5436 0.4643 0.5694 0.046 Uiso 1 calc R . . H04B H 0.5616 0.4026 0.6703 0.046 Uiso 1 calc R . . H04C H 0.6312 0.4417 0.6327 0.046 Uiso 1 calc R . . C11 C 0.5852(7) 0.7781(7) 0.8522(8) 0.023(2) Uani 1 d . . . C12 C 0.5416(6) 0.7088(8) 0.8791(8) 0.023(2) Uani 1 d . . . C13 C 0.4844(7) 0.7326(7) 0.9247(8) 0.025(2) Uani 1 d . . . H13 H 0.4566 0.6856 0.9474 0.03 Uiso 1 calc R . . C14 C 0.4684(7) 0.8260(7) 0.9367(8) 0.028(2) Uani 1 d . . . H14 H 0.4275 0.842 0.9638 0.033 Uiso 1 calc R . . C15 C 0.5108(8) 0.8947(8) 0.9099(9) 0.033(3) Uani 1 d . . . H15 H 0.5015 0.958 0.9213 0.039 Uiso 1 calc R . . C16 C 0.5675(7) 0.8698(8) 0.8659(9) 0.032(3) Uani 1 d . . . H16 H 0.5953 0.9173 0.8442 0.038 Uiso 1 calc R . . C21 C 0.7470(7) 0.6973(8) 0.7539(8) 0.032(3) Uani 1 d . . . H21 H 0.7446 0.7624 0.7285 0.038 Uiso 1 calc R . . C22 C 0.7378(8) 0.6345(8) 0.6628(9) 0.032(3) Uani 1 d . . . H22A H 0.688 0.6476 0.6106 0.039 Uiso 1 calc R . . H22B H 0.7376 0.5689 0.6838 0.039 Uiso 1 calc R . . C23 C 0.8051(7) 0.6513(10) 0.6182(9) 0.036(3) Uani 1 d . . . H23A H 0.8005 0.6083 0.5607 0.043 Uiso 1 calc R . . H23B H 0.802 0.7153 0.5915 0.043 Uiso 1 calc R . . C24 C 0.8833(8) 0.6372(11) 0.6978(10) 0.042(4) Uani 1 d . . . H24A H 0.8887 0.5717 0.7201 0.051 Uiso 1 calc R . . H24B H 0.9253 0.6514 0.6676 0.051 Uiso 1 calc R . . C25 C 0.8901(8) 0.6993(9) 0.7882(10) 0.038(3) Uani 1 d . . . H25A H 0.8907 0.7646 0.7665 0.046 Uiso 1 calc R . . H25B H 0.94 0.6867 0.8404 0.046 Uiso 1 calc R . . C26 C 0.8248(7) 0.6863(8) 0.8358(9) 0.028(3) Uani 1 d . . . H26A H 0.8293 0.733 0.8901 0.033 Uiso 1 calc R . . H26B H 0.8282 0.624 0.8669 0.033 Uiso 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 Re1 0.0197(3) 0.0147(3) 0.0270(3) -0.00031(15) 0.0075(2) 0.00138(16) N1 0.009(4) 0.024(5) 0.025(4) -0.003(3) 0.006(4) -0.002(4) O01 0.033(5) 0.024(5) 0.046(5) 0.006(4) 0.015(4) -0.002(4) O1 0.021(4) 0.016(4) 0.035(4) -0.005(3) 0.010(4) -0.003(3) O02 0.028(5) 0.030(5) 0.047(5) 0.003(4) 0.017(4) 0.005(4) O03 0.021(5) 0.027(4) 0.042(5) -0.007(4) 0.005(4) -0.002(4) O04 0.026(5) 0.014(4) 0.032(4) -0.005(3) 0.012(4) 0.005(3) C01 0.014(6) 0.027(6) 0.029(6) -0.001(4) 0.003(5) 0.005(4) C1 0.015(5) 0.007(4) 0.028(5) 0.002(4) 0.005(4) -0.003(4) C02 0.031(7) 0.023(6) 0.035(6) -0.003(5) 0.012(6) -0.006(5) C03 0.025(6) 0.010(5) 0.018(5) -0.001(3) 0.001(5) 0.001(4) C04 0.034(7) 0.011(5) 0.044(7) -0.008(4) 0.007(6) 0.005(5) C11 0.022(6) 0.012(5) 0.030(6) 0.005(4) -0.001(5) 0.003(4) C12 0.015(6) 0.022(6) 0.031(6) -0.003(4) 0.006(5) 0.006(4) C13 0.037(7) 0.014(5) 0.027(5) 0.001(4) 0.013(5) -0.001(5) C14 0.028(7) 0.020(6) 0.033(6) -0.001(4) 0.006(5) 0.010(5) C15 0.043(8) 0.018(6) 0.039(6) -0.012(5) 0.014(6) -0.001(5) C16 0.029(7) 0.020(6) 0.047(7) -0.004(5) 0.011(6) 0.000(5) C21 0.030(7) 0.033(7) 0.036(7) 0.004(5) 0.016(6) -0.003(5) C22 0.035(7) 0.027(6) 0.038(6) -0.004(5) 0.016(6) -0.008(5) C23 0.037(8) 0.046(8) 0.035(6) -0.006(5) 0.026(6) -0.006(6) C24 0.024(7) 0.073(11) 0.033(6) -0.003(6) 0.013(6) 0.008(7) C25 0.026(7) 0.040(7) 0.054(8) -0.009(6) 0.019(7) -0.014(6) C26 0.018(6) 0.032(6) 0.034(6) -0.003(5) 0.010(5) -0.005(5)