data_1100940 _chemical_formula_sum 'C28 H22 Cl N7 O6 Ru' _chemical_formula_weight 689.05 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 '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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting "Monoclinic" _symmetry_space_group_name_H-M "P 21/a" loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 13.7020(8) _cell_length_b 13.8050(11) _cell_length_c 15.1960(12) _cell_angle_alpha 90.000(6) _cell_angle_beta 101.520(6) _cell_angle_gamma 90.000(6) _cell_volume 2816.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 5.2000 _cell_measurement_theta_max 12.5600 _exptl_crystal_description Block _exptl_crystal_colour Dark Black _exptl_crystal_size_max 0.275 mm _exptl_crystal_size_mid 0.20 mm _exptl_crystal_size_min 0.15 mm _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.625 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1392 _exptl_absorpt_coefficient_mu 0.708 _exptl_absorpt_correction_type 'psi-scan' _exptl_absorpt_correction_T_min 0.974 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ; psi-scan (North, Philips & Mathews, 1968) ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.70930 _diffrn_radiation_type ' MoK\a' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type Enraf-Nonius CAD-4 _diffrn_measurement_method \w/q-scan _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 3600 _diffrn_standards_decay_% '<3% _diffrn_reflns_number 4345 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0317 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.36 _diffrn_reflns_theta_max 24.96 _reflns_number_total 4345 _reflns_number_gt 3799 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+3.2775P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4345 _refine_ls_number_parameters 476 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0428 _refine_ls_R_factor_gt 0.0330 _refine_ls_wR_factor_ref 0.0817 _refine_ls_wR_factor_gt 0.0757 _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_restrained_S_all 1.065 _refine_ls_shift/su_max 0.001 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru Ru 0.63636(2) 0.03744(2) 0.294154(18) 0.02487(10) Uani 1 d . . . Cl Cl 0.69023(10) 0.58814(10) 0.04929(12) 0.0747(4) Uani 1 d . . . N1 N 0.8535(2) -0.0967(2) 0.1792(2) 0.0392(8) Uani 1 d . . . N2 N 0.7722(2) -0.0114(2) 0.26628(19) 0.0277(6) Uani 1 d . . . N3 N 0.5916(2) -0.0406(2) 0.17493(19) 0.0289(6) Uani 1 d . . . N4 N 0.6204(2) 0.1672(2) 0.22528(19) 0.0292(6) Uani 1 d . . . N5 N 0.5048(2) 0.0776(2) 0.31262(19) 0.0277(6) Uani 1 d . . . N6 N 0.5980(2) -0.0813(2) 0.36488(19) 0.0314(7) Uani 1 d . . . N7 N 0.6912(2) 0.1081(2) 0.4111(2) 0.0331(7) Uani 1 d . . . O1 O 0.6724(2) 0.1952(2) 0.42173(19) 0.0501(7) Uani 1 d . . . O2 O 0.7410(2) 0.0636(2) 0.47684(17) 0.0454(7) Uani 1 d . . . O3 O 0.7453(4) 0.5022(3) 0.0599(4) 0.131(2) Uani 1 d . . . O4 O 0.7263(6) 0.6399(5) 0.1353(4) 0.177(3) Uani 1 d . . . O5 O 0.7148(3) 0.6508(3) -0.0135(3) 0.1039(15) Uani 1 d . . . O6 O 0.5920(3) 0.5761(4) 0.0470(4) 0.137(2) Uani 1 d . . . C1 C 0.8784(4) -0.1575(6) 0.1077(5) 0.0733(19) Uani 1 d . . . C2 C 0.9248(3) -0.0574(3) 0.2467(3) 0.0346(9) Uani 1 d . . . C3 C 1.0287(3) -0.0640(3) 0.2643(3) 0.0442(10) Uani 1 d . . . C4 C 1.0783(3) -0.0146(3) 0.3381(3) 0.0474(11) Uani 1 d . . . C5 C 1.0283(3) 0.0386(4) 0.3936(3) 0.0503(11) Uani 1 d . . . C6 C 0.9260(3) 0.0446(3) 0.3766(3) 0.0415(9) Uani 1 d . . . C7 C 0.8739(3) -0.0044(3) 0.3016(2) 0.0303(8) Uani 1 d . . . C8 C 0.7637(3) -0.0668(3) 0.1935(2) 0.0323(8) Uani 1 d . . . C9 C 0.6641(3) -0.0857(3) 0.1401(2) 0.0331(8) Uani 1 d . . . C10 C 0.6413(3) -0.1419(3) 0.0640(3) 0.0478(11) Uani 1 d . . . C11 C 0.5432(3) -0.1524(3) 0.0209(3) 0.0512(12) Uani 1 d . . . C12 C 0.4702(3) -0.1069(3) 0.0547(3) 0.0440(10) Uani 1 d . . . C13 C 0.4970(3) -0.0517(3) 0.1314(3) 0.0373(9) Uani 1 d . . . C14 C 0.6795(3) 0.2059(3) 0.1745(3) 0.0376(9) Uani 1 d . . . C15 C 0.6629(4) 0.2960(3) 0.1351(3) 0.0487(11) Uani 1 d . . . C16 C 0.5803(4) 0.3477(3) 0.1458(3) 0.0526(12) Uani 1 d . . . C17 C 0.5170(4) 0.3077(3) 0.1953(3) 0.0453(10) Uani 1 d . . . C18 C 0.5374(3) 0.2178(3) 0.2351(2) 0.0317(8) Uani 1 d . . . C19 C 0.4724(3) 0.1673(3) 0.2866(2) 0.0315(8) Uani 1 d . . . C20 C 0.3846(3) 0.2009(3) 0.3076(3) 0.0426(10) Uani 1 d . . . C21 C 0.3305(3) 0.1414(3) 0.3530(3) 0.0479(11) Uani 1 d . . . C22 C 0.3650(3) 0.0500(3) 0.3786(3) 0.0427(10) Uani 1 d . . . C23 C 0.4539(3) 0.0188(3) 0.3581(2) 0.0309(8) Uani 1 d . . . C24 C 0.5047(3) -0.0741(3) 0.3833(2) 0.0319(8) Uani 1 d . . . C25 C 0.4635(3) -0.1501(3) 0.4236(3) 0.0457(10) Uani 1 d . . . C26 C 0.5176(4) -0.2337(4) 0.4445(3) 0.0591(13) Uani 1 d . . . C27 C 0.6117(4) -0.2395(3) 0.4288(3) 0.0536(12) Uani 1 d . . . C28 C 0.6502(3) -0.1629(3) 0.3889(3) 0.0423(10) Uani 1 d . . . H13 H 0.450(3) -0.024(3) 0.156(2) 0.027(10) Uiso 1 d . . . H28 H 0.721(3) -0.165(3) 0.378(3) 0.041(11) Uiso 1 d . . . H21 H 0.270(3) 0.162(3) 0.366(3) 0.050(12) Uiso 1 d . . . H20 H 0.364(3) 0.261(3) 0.289(3) 0.045(12) Uiso 1 d . . . H11 H 0.528(3) -0.188(3) -0.029(3) 0.051(13) Uiso 1 d . . . H25 H 0.398(3) -0.146(3) 0.433(3) 0.046(12) Uiso 1 d . . . H6 H 0.898(3) 0.078(3) 0.414(3) 0.050(13) Uiso 1 d . . . H16 H 0.571(3) 0.409(3) 0.121(3) 0.057(13) Uiso 1 d . . . H12 H 0.400(3) -0.115(3) 0.029(3) 0.060(13) Uiso 1 d . . . H5 H 1.062(3) 0.068(3) 0.440(3) 0.051(13) Uiso 1 d . . . H10 H 0.686(3) -0.169(3) 0.041(3) 0.045(12) Uiso 1 d . . . H3 H 1.062(3) -0.097(3) 0.219(3) 0.056(13) Uiso 1 d . . . H14 H 0.727(3) 0.171(3) 0.169(3) 0.041(13) Uiso 1 d . . . H1 H 0.846(4) -0.213(4) 0.100(4) 0.09(2) Uiso 1 d . . . H4 H 1.148(3) -0.018(3) 0.353(3) 0.060(13) Uiso 1 d . . . H17 H 0.465(3) 0.335(3) 0.202(3) 0.045(13) Uiso 1 d . . . H22 H 0.331(3) 0.016(3) 0.410(3) 0.061(15) Uiso 1 d . . . H27 H 0.652(4) -0.293(4) 0.444(3) 0.068(15) Uiso 1 d . . . H1A H 0.944(5) -0.160(5) 0.108(4) 0.12(2) Uiso 1 d . . . H26 H 0.492(4) -0.287(4) 0.467(4) 0.087(18) Uiso 1 d . . . H15 H 0.710(4) 0.316(4) 0.102(4) 0.084(18) Uiso 1 d . . . H1B H 0.851(6) -0.128(6) 0.050(6) 0.15(4) Uiso 1 d . . . 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 Ru 0.02347(15) 0.02607(15) 0.02635(15) -0.00023(13) 0.00807(10) -0.00064(12) Cl 0.0578(8) 0.0541(8) 0.1240(13) 0.0174(8) 0.0463(8) -0.0023(6) N1 0.0299(17) 0.044(2) 0.0461(19) -0.0160(15) 0.0136(15) 0.0011(15) N2 0.0269(15) 0.0283(16) 0.0283(15) -0.0017(12) 0.0068(12) -0.0026(12) N3 0.0265(15) 0.0290(15) 0.0308(15) -0.0006(13) 0.0052(12) -0.0032(13) N4 0.0337(16) 0.0288(16) 0.0261(15) -0.0033(12) 0.0083(13) -0.0063(13) N5 0.0254(15) 0.0304(15) 0.0278(15) -0.0006(12) 0.0069(12) -0.0003(12) N6 0.0332(17) 0.0306(16) 0.0302(16) 0.0014(13) 0.0060(13) 0.0001(13) N7 0.0282(16) 0.0423(19) 0.0317(16) -0.0013(15) 0.0130(13) -0.0090(14) O1 0.066(2) 0.0370(17) 0.0474(17) -0.0125(13) 0.0124(15) -0.0053(15) O2 0.0466(16) 0.0583(19) 0.0294(14) 0.0060(13) 0.0027(13) -0.0048(14) O3 0.093(3) 0.069(3) 0.240(7) 0.036(4) 0.057(4) 0.020(3) O4 0.232(8) 0.163(6) 0.131(5) -0.013(5) 0.029(5) -0.031(6) O5 0.119(4) 0.094(3) 0.121(4) 0.029(3) 0.078(3) 0.003(3) O6 0.060(3) 0.158(5) 0.206(6) 0.079(4) 0.059(3) 0.009(3) C1 0.041(3) 0.091(5) 0.093(5) -0.055(4) 0.025(3) -0.004(3) C2 0.0284(19) 0.033(2) 0.044(2) 0.0014(16) 0.0115(16) 0.0009(15) C3 0.033(2) 0.046(3) 0.057(3) 0.005(2) 0.015(2) 0.0054(18) C4 0.027(2) 0.059(3) 0.055(3) 0.008(2) 0.0046(19) -0.002(2) C5 0.035(2) 0.071(3) 0.042(2) -0.004(2) 0.0005(19) -0.009(2) C6 0.033(2) 0.057(3) 0.034(2) -0.008(2) 0.0070(17) -0.006(2) C7 0.0251(18) 0.0353(19) 0.0310(18) 0.0034(16) 0.0067(15) -0.0001(15) C8 0.0274(19) 0.033(2) 0.037(2) -0.0060(16) 0.0098(16) -0.0007(15) C9 0.0305(19) 0.033(2) 0.036(2) -0.0031(16) 0.0083(16) -0.0016(16) C10 0.041(2) 0.055(3) 0.049(3) -0.021(2) 0.013(2) -0.003(2) C11 0.050(3) 0.057(3) 0.044(3) -0.020(2) 0.004(2) -0.012(2) C12 0.037(2) 0.052(3) 0.041(2) -0.007(2) 0.0025(18) -0.010(2) C13 0.033(2) 0.040(2) 0.040(2) -0.0017(18) 0.0097(17) -0.0012(18) C14 0.042(2) 0.042(2) 0.031(2) -0.0035(17) 0.0122(18) -0.008(2) C15 0.065(3) 0.048(3) 0.034(2) 0.0069(19) 0.010(2) -0.015(2) C16 0.086(4) 0.033(2) 0.038(2) 0.0061(19) 0.011(2) -0.007(2) C17 0.060(3) 0.033(2) 0.043(2) 0.0001(19) 0.011(2) 0.008(2) C18 0.039(2) 0.0272(19) 0.0284(18) 0.0025(15) 0.0052(16) 0.0001(16) C19 0.0331(19) 0.0299(19) 0.0315(19) -0.0014(16) 0.0065(16) 0.0036(16) C20 0.037(2) 0.041(2) 0.049(2) 0.002(2) 0.0081(19) 0.0127(19) C21 0.031(2) 0.060(3) 0.056(3) 0.000(2) 0.017(2) 0.012(2) C22 0.029(2) 0.057(3) 0.046(2) 0.004(2) 0.0151(18) -0.0015(19) C23 0.0280(18) 0.033(2) 0.0309(19) 0.0021(15) 0.0046(15) -0.0045(15) C24 0.031(2) 0.035(2) 0.0298(19) 0.0009(16) 0.0059(15) -0.0055(16) C25 0.045(3) 0.044(3) 0.050(3) 0.012(2) 0.015(2) -0.009(2) C26 0.072(3) 0.044(3) 0.062(3) 0.018(2) 0.015(3) -0.014(3) C27 0.066(3) 0.034(2) 0.058(3) 0.012(2) 0.007(2) 0.003(2) C28 0.044(2) 0.036(2) 0.046(2) 0.0014(19) 0.007(2) 0.0055(19)