####################################################################### # # 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_dph3-80 _database_code_depnum_ccdc_archive 'CCDC 2163066' loop_ _audit_author_name _audit_author_address 'Stephen A. Moggach' ;The University of Western Australia Australia ; _audit_update_record ; 2022-03-29 deposited with the CCDC. 2022-07-20 downloaded from the CCDC. ; _audit_creation_date 2019-09-25 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _shelx_SHELXL_version_number 2018/3 _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C83 H84 O P4 Ru2, 0.67(C H2 Cl2)' _chemical_formula_sum 'C83.67 H85.33 Cl1.33 O P4 Ru2' _chemical_formula_weight 1479.99 _chemical_melting_point ? _chemical_oxdiff_formula 'Ru2 P4 O C60 H40' _chemical_oxdiff_usercomment 'Sample of Daniel Harrison / Paul Low' 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' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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. ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.4062(3) _cell_length_b 16.3949(5) _cell_length_c 17.3566(5) _cell_angle_alpha 114.700(3) _cell_angle_beta 95.821(2) _cell_angle_gamma 99.324(2) _cell_volume 3609.16(19) _cell_formula_units_Z 2 _cell_measurement_reflns_used 10374 _cell_measurement_temperature 119.95(10) _cell_measurement_theta_max 65.9880 _cell_measurement_theta_min 3.8200 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 5.026 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.63398 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.362 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plate _exptl_crystal_F_000 1532 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.01 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0658 _diffrn_reflns_av_unetI/netI 0.0553 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 50804 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 67.220 _diffrn_reflns_theta_max 67.220 _diffrn_reflns_theta_min 3.842 _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 119.95(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.4738 _diffrn_detector_type Ruby _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -121.00 -43.00 1.00 6.00 -- -38.42 163.00 105.00 78 2 \w 72.00 117.00 1.00 6.00 -- 38.42 126.00-120.00 45 3 \w 7.00 118.00 1.00 6.00 -- 38.42 38.00 60.00 111 4 \w 6.00 116.00 1.00 6.00 -- 38.42 57.00 -60.00 110 5 \w -2.00 93.00 1.00 6.00 -- 38.42-126.00-120.00 95 6 \w -144.00 -42.00 1.00 20.00 -- -90.00 163.00 105.00 102 7 \w -122.00 -22.00 1.00 20.00 -- -90.00 131.00 -1.89 100 8 \w -112.00 -9.00 1.00 20.00 -- -90.00 112.00-180.00 103 9 \w 9.00 137.00 1.00 20.00 -- 96.50 -91.00 -91.68 128 10 \w 59.00 178.00 1.00 20.00 -- 96.50 30.00-180.00 119 11 \w 9.00 137.00 1.00 20.00 -- 96.50 -91.00 -32.56 128 12 \w 18.00 130.00 1.00 20.00 -- 96.50 -61.00 90.00 112 13 \w 59.00 178.00 1.00 20.00 -- 96.50 30.00 -90.00 119 14 \w 8.00 137.00 1.00 20.00 -- 96.50 -89.00 1.85 129 15 \w 12.00 120.00 1.00 20.00 -- 96.50 -91.00 92.53 108 16 \w 71.00 114.00 1.00 20.00 -- 96.50 -45.00-180.00 43 17 \w 67.00 137.00 1.00 20.00 -- 96.50 -90.00 101.08 70 18 \w 20.00 55.00 1.00 20.00 -- 96.50 -95.00 30.00 35 19 \w 17.00 43.00 1.00 20.00 -- 96.50-112.00 0.00 26 20 \w 52.00 79.00 1.00 20.00 -- 96.50-112.00 0.00 27 21 \w 27.00 79.00 1.00 20.00 -- 96.50-112.00 -90.00 52 22 \w 19.00 126.00 1.00 20.00 -- 96.50 -61.00 30.00 107 23 \w 66.00 174.00 1.00 20.00 -- 96.50 45.00-150.00 108 24 \w 66.00 173.00 1.00 20.00 -- 96.50 45.00 -90.00 107 25 \w 66.00 134.00 1.00 20.00 -- 96.50 61.00 -30.00 68 26 \w 34.00 81.00 1.00 20.00 -- 96.50-112.00 60.00 47 27 \w 14.00 41.00 1.00 20.00 -- 96.50 -90.00 101.08 27 28 \w 126.00 153.00 1.00 20.00 -- 96.50 30.00 120.00 27 29 \w 77.00 105.00 1.00 20.00 -- 96.50 30.00 120.00 28 30 \w 84.00 135.00 1.00 20.00 -- 96.50 -91.00-167.36 51 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0134311000 _diffrn_orient_matrix_UB_12 0.0927673000 _diffrn_orient_matrix_UB_13 0.0035768000 _diffrn_orient_matrix_UB_21 -0.0058853000 _diffrn_orient_matrix_UB_22 -0.0393174000 _diffrn_orient_matrix_UB_23 -0.0984175000 _diffrn_orient_matrix_UB_31 -0.1093720000 _diffrn_orient_matrix_UB_32 -0.0335028000 _diffrn_orient_matrix_UB_33 -0.0140786000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance Ultra (Cu) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 9800 _reflns_number_total 12825 _reflns_odcompleteness_completeness 99.70 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.49 _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. ; _audit_contact_author_name 'Stephen A. MOGGACH' _publ_contact_author_id_orcid 0000-0003-1136-2296 _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 2.801 _refine_diff_density_min -2.217 _refine_diff_density_rms 0.110 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 839 _refine_ls_number_reflns 12825 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0763 _refine_ls_R_factor_gt 0.0542 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+6.7219P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1316 _refine_ls_wR_factor_ref 0.1498 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances Cl1-C1 1.4 with sigma of 0.02 Cl1-C1 = Cl0A-C1 1.7 with sigma of 0.02 O4-C5 \\sim O01J-C02L with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C5) = Uanis(O4) Uanis(C02L) = Uanis(O01J) = Uanis(O4) = Uanis(C5) Uanis(Cl1) = Uanis(C1) = Uanis(Cl0A) 4. Others Sof(H01D)=Sof(O01J)=Sof(C02L)=Sof(H02)=Sof(HE)=Sof(HF)=Sof(Cl1)=Sof(C1)= Sof(H1A)=Sof(H1B)=Sof(Cl0A)=1-FVAR(1) Sof(H01Z)=Sof(O4)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(1) 5.a Secondary CH2 refined with riding coordinates: C00A(H00A,H00B), C012(H01A,H01B), C01H(H01L,H01M), C01W(H01,H), C1(H1A,H1B) 5.b Aromatic/amide H refined with riding coordinates: C00C(H00C), C00D(H00D), C00L(H00L), C00N(H00N), C00O(H00O), C00R(H00R), C00Y(H00Y), C010(H010), C011(H011), C013(H013), C014(H014), C016(H016), C017(H017), C01A(H01C), C01B(H01D), C01C(H01E), C01E(H01I), C01F(H01J), C01G(H01K), C01I(H01N), C01K(H01O), C01M(H01S), C01N(H01T), C01O(H01U), C01P(H01V), C01Q(H01W), C01S(H01X), C01U(H01Y), C01V(H01Z), C01X(H0AA), C021(H021), C022(H022), C023(H023), C024(H024), C025(H025), C029(H029), C02A(H02M), C02B(H02N), C02C(H02O), C02D(H02P), C02E(H02Q), C02H(H02X), C02I(H02Y), C02J(H02Z) 5.c Idealised Me refined as rotating group: C01D(H01F,H01G,H01H), C01L(H01P,H01Q,H01R), C01Y(H1AA,HA,HB), C01Z(H2AA,HC, HD), C020(H02A,H02B,H02C), C026(H02D,H02E,H02F), C027(H02G,H02H,H02I), C028(H02J,H02K,H02L), C02F(H02R,H02S,H02T), C02G(H02U,H02V,H02W), C02L(H02,HE, HF), C5(H5A,H5B,H5C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary ? 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 Ru01 Ru 0.07357(2) -0.01245(2) 0.22086(2) 0.02774(11) Uani 1 1 d . . . . . Ru02 Ru 0.34906(2) 0.60980(2) 0.76727(2) 0.03003(11) Uani 1 1 d . . . . . P003 P 0.00033(8) -0.02250(8) 0.32590(8) 0.0287(3) Uani 1 1 d . . . . . P004 P 0.12459(8) -0.13722(8) 0.21796(8) 0.0291(3) Uani 1 1 d . . . . . P005 P 0.50920(9) 0.66012(9) 0.79668(8) 0.0336(3) Uani 1 1 d . . . . . P006 P 0.36214(9) 0.63808(9) 0.65165(8) 0.0348(3) Uani 1 1 d . . . . . C008 C -0.1200(3) -0.0974(3) 0.2983(3) 0.0319(10) Uani 1 1 d . . . . . C009 C 0.5577(3) 0.7767(3) 0.8857(3) 0.0327(10) Uani 1 1 d . . . . . C00A C 0.0720(3) -0.0734(3) 0.3811(3) 0.0306(10) Uani 1 1 d . . . . . H00A H 0.130823 -0.029088 0.416097 0.037 Uiso 1 1 calc R . . . . H00B H 0.036113 -0.090469 0.418516 0.037 Uiso 1 1 calc R . . . . C00B C 0.0735(3) -0.2505(3) 0.1241(3) 0.0315(10) Uani 1 1 d . . . . . C00C C 0.0662(4) 0.1460(4) 0.4739(3) 0.0356(11) Uani 1 1 d . . . . . H00C H 0.124837 0.129261 0.473378 0.043 Uiso 1 1 calc R . . . . C00D C -0.1610(4) -0.1554(4) 0.2131(3) 0.0358(11) Uani 1 1 d . . . . . H00D H -0.128354 -0.154906 0.169686 0.043 Uiso 1 1 calc R . . . . C00E C 0.2527(3) -0.1374(4) 0.2221(3) 0.0340(11) Uani 1 1 d . . . . . C00F C 0.1859(3) 0.0634(3) 0.3182(3) 0.0328(10) Uani 1 1 d . . . . . C00G C 0.3240(3) 0.1713(3) 0.4518(3) 0.0327(10) Uani 1 1 d . . . . . C00H C 0.3849(3) 0.3195(3) 0.5822(3) 0.0331(10) Uani 1 1 d . . . . . C00I C -0.0131(4) 0.0856(3) 0.4124(3) 0.0323(10) Uani 1 1 d . . . . . C00J C 0.3688(3) 0.4865(3) 0.6858(3) 0.0331(11) Uani 1 1 d . . . . . C00K C 0.0426(4) 0.1036(4) 0.1965(4) 0.0379(12) Uani 1 1 d . . . . . C00L C 0.5507(3) 0.8536(4) 0.8735(3) 0.0356(11) Uani 1 1 d . . . . . H00L H 0.526146 0.846305 0.818780 0.043 Uiso 1 1 calc R . . . . C00M C 0.5844(4) 0.5950(4) 0.8294(4) 0.0401(12) Uani 1 1 d . . . . . C00N C 0.3189(3) 0.2621(4) 0.5059(3) 0.0331(10) Uani 1 1 d . . . . . H00N H 0.269113 0.285023 0.490035 0.040 Uiso 1 1 calc R . . . . C00O C 0.3145(4) -0.0701(4) 0.2124(3) 0.0374(11) Uani 1 1 d . . . . . H00O H 0.291702 -0.022988 0.205819 0.045 Uiso 1 1 calc R . . . . C00P C -0.0148(4) -0.0474(4) 0.0909(3) 0.0371(11) Uani 1 1 d . . . . . C00Q C 0.3171(4) 0.6279(4) 0.8982(3) 0.0377(11) Uani 1 1 d . . . . . C00R C 0.5796(4) 0.9414(4) 0.9412(4) 0.0392(12) Uani 1 1 d . . . . . H00R H 0.575362 0.992646 0.931866 0.047 Uiso 1 1 calc R . . . . C00S C -0.0401(4) 0.0288(4) 0.1557(3) 0.0341(11) Uani 1 1 d . . . . . C00T C 0.3624(4) 0.7536(4) 0.6590(3) 0.0355(11) Uani 1 1 d . . . . . C00U C 0.2524(4) 0.1139(4) 0.3765(3) 0.0364(11) Uani 1 1 d . . . . . C00V C 0.2885(3) 0.6993(4) 0.8812(3) 0.0340(11) Uani 1 1 d . . . . . C00W C 0.2003(4) 0.5587(4) 0.7754(4) 0.0413(12) Uani 1 1 d . . . . . C00X C 0.3752(4) 0.4104(4) 0.6373(3) 0.0364(11) Uani 1 1 d . . . . . C00Y C 0.1221(4) -0.2816(4) 0.0550(3) 0.0377(11) Uani 1 1 d . . . . . H00Y H 0.182603 -0.248148 0.059266 0.045 Uiso 1 1 calc R . . . . C00Z C 0.2141(4) 0.6558(4) 0.8065(4) 0.0384(12) Uani 1 1 d . . . . . C010 C 0.5936(4) 0.7888(4) 0.9686(4) 0.0396(12) Uani 1 1 d . . . . . H010 H 0.599355 0.737873 0.978011 0.047 Uiso 1 1 calc R . . . . C011 C 0.3469(4) 0.8225(4) 0.7307(4) 0.0385(12) Uani 1 1 d . . . . . H011 H 0.338118 0.812175 0.778571 0.046 Uiso 1 1 calc R . . . . C012 C 0.0948(4) -0.1583(3) 0.3118(3) 0.0334(10) Uani 1 1 d . . . . . H01A H 0.040013 -0.209861 0.291857 0.040 Uiso 1 1 calc R . . . . H01B H 0.148549 -0.174224 0.336300 0.040 Uiso 1 1 calc R . . . . C013 C -0.1699(4) -0.1000(4) 0.3622(4) 0.0369(11) Uani 1 1 d . . . . . H013 H -0.143494 -0.061375 0.419980 0.044 Uiso 1 1 calc R . . . . C014 C 0.5425(4) 0.5203(4) 0.8406(3) 0.0412(12) Uani 1 1 d . . . . . H014 H 0.476175 0.500102 0.827764 0.049 Uiso 1 1 calc R . . . . C015 C 0.2626(4) 0.5415(4) 0.8341(4) 0.0398(12) Uani 1 1 d . . . . . C016 C -0.0154(4) -0.3027(4) 0.1160(4) 0.0387(12) Uani 1 1 d . . . . . H016 H -0.048700 -0.283584 0.161253 0.046 Uiso 1 1 calc R . . . . C017 C 0.6150(4) 0.9519(4) 1.0227(4) 0.0423(12) Uani 1 1 d . . . . . H017 H 0.635020 1.010696 1.068332 0.051 Uiso 1 1 calc R . . . . C018 C 0.0856(4) -0.0176(4) 0.0908(4) 0.0407(12) Uani 1 1 d . . . . . C019 C 0.1199(4) 0.0737(4) 0.1544(4) 0.0434(13) Uani 1 1 d . . . . . C01A C -0.0557(4) -0.3821(4) 0.0428(4) 0.0461(13) Uani 1 1 d . . . . . H01C H -0.115691 -0.416398 0.038768 0.055 Uiso 1 1 calc R . . . . C01B C 0.4593(4) 0.2833(4) 0.6048(4) 0.0436(13) Uani 1 1 d . . . . . H01D H 0.505096 0.320016 0.654553 0.052 Uiso 0.665(5) 1 calc R . P A 1 C01C C 0.3438(4) 0.9080(4) 0.7341(4) 0.0414(12) Uani 1 1 d . . . . . H01E H 0.332036 0.953814 0.783698 0.050 Uiso 1 1 calc R . . . . C01D C -0.1388(4) 0.0354(4) 0.1748(4) 0.0391(12) Uani 1 1 d . . . . . H01F H -0.175744 -0.024866 0.160816 0.059 Uiso 1 1 calc GR . . . . H01G H -0.169544 0.060385 0.140683 0.059 Uiso 1 1 calc GR . . . . H01H H -0.134228 0.074936 0.234936 0.059 Uiso 1 1 calc GR . . . . C01E C -0.2989(4) -0.2166(4) 0.2544(4) 0.0443(13) Uani 1 1 d . . . . . H01I H -0.358708 -0.256152 0.239571 0.053 Uiso 1 1 calc R . . . . C01F C -0.2503(4) -0.2143(4) 0.1913(4) 0.0431(13) Uani 1 1 d . . . . . H01J H -0.277296 -0.252461 0.133566 0.052 Uiso 1 1 calc R . . . . C01G C 0.2885(4) -0.2083(4) 0.2307(4) 0.0445(13) Uani 1 1 d . . . . . H01K H 0.247761 -0.255046 0.236093 0.053 Uiso 1 1 calc R . . . . C01H C 0.4793(4) 0.6193(4) 0.6213(4) 0.0431(13) Uani 1 1 d . . . . . H01L H 0.477574 0.553830 0.593870 0.052 Uiso 1 1 calc R . . . . H01M H 0.493256 0.644055 0.580750 0.052 Uiso 1 1 calc R . . . . C01I C -0.2587(4) -0.1597(4) 0.3405(4) 0.0435(13) Uani 1 1 d . . . . . H01N H -0.291180 -0.161592 0.383571 0.052 Uiso 1 1 calc R . . . . O01J O 0.4090(5) 0.0506(4) 0.4324(4) 0.0589(13) Uani 0.665(5) 1 d D . P A 1 C01K C 0.3578(4) 0.9259(4) 0.6649(4) 0.0461(13) Uani 1 1 d . . . . . H01O H 0.356595 0.983419 0.667297 0.055 Uiso 1 1 calc R . . . . C01L C 0.3202(4) 0.8003(4) 0.9411(4) 0.0404(12) Uani 1 1 d . . . . . H01P H 0.388801 0.818627 0.951148 0.061 Uiso 1 1 calc GR . . . . H01Q H 0.299743 0.812108 0.994975 0.061 Uiso 1 1 calc GR . . . . H01R H 0.292456 0.834676 0.915554 0.061 Uiso 1 1 calc GR . . . . C01M C 0.3846(4) -0.2086(4) 0.2312(4) 0.0487(14) Uani 1 1 d . . . . . H01S H 0.408245 -0.255112 0.238157 0.058 Uiso 1 1 calc R . . . . C01N C 0.4106(4) -0.0723(4) 0.2124(4) 0.0464(14) Uani 1 1 d . . . . . H01T H 0.451726 -0.026429 0.206264 0.056 Uiso 1 1 calc R . . . . C01O C 0.6207(4) 0.8763(4) 1.0369(4) 0.0462(13) Uani 1 1 d . . . . . H01U H 0.642669 0.883918 1.092268 0.055 Uiso 1 1 calc R . . . . C01P C -0.1003(4) 0.1121(4) 0.4133(4) 0.0395(12) Uani 1 1 d . . . . . H01V H -0.154351 0.072539 0.372838 0.047 Uiso 1 1 calc R . . . . C01Q C 0.0593(4) 0.2313(4) 0.5363(4) 0.0432(13) Uani 1 1 d . . . . . H01W H 0.112949 0.270906 0.577268 0.052 Uiso 1 1 calc R . . . . C01R C 0.2731(4) 0.5654(4) 0.5533(4) 0.0435(13) Uani 1 1 d . . . . . C01S C 0.4653(4) 0.1941(4) 0.5542(4) 0.0494(14) Uani 1 1 d . . . . . H01X H 0.514360 0.171024 0.571092 0.059 Uiso 1 1 calc R . . . . C01U C -0.0074(4) -0.4115(4) -0.0254(4) 0.0488(14) Uani 1 1 d . . . . . H01Y H -0.035167 -0.465360 -0.075317 0.059 Uiso 1 1 calc R . . . . C01V C 0.3998(4) 0.1385(4) 0.4789(4) 0.0440(13) Uani 1 1 d . . . . . H01Z H 0.405587 0.078668 0.445601 0.053 Uiso 0.335(5) 1 calc R . P A 2 C01W C 0.5563(4) 0.6676(4) 0.7028(4) 0.0429(13) Uani 1 1 d . . . . . H01 H 0.577786 0.731838 0.715302 0.052 Uiso 1 1 calc R . . . . H H 0.610859 0.639258 0.693547 0.052 Uiso 1 1 calc R . . . . C01X C -0.0278(5) 0.2567(4) 0.5369(4) 0.0485(14) Uani 1 1 d . . . . . H0AA H -0.033160 0.313137 0.578989 0.058 Uiso 1 1 calc R . . . . C01Y C 0.3824(5) 0.6437(5) 0.9781(4) 0.0499(14) Uani 1 1 d . . . . . H1AA H 0.414188 0.593675 0.965602 0.075 Uiso 1 1 calc GR . . . . HA H 0.345798 0.647016 1.022182 0.075 Uiso 1 1 calc GR . . . . HB H 0.429232 0.700453 0.997977 0.075 Uiso 1 1 calc GR . . . . C01Z C -0.0806(5) -0.1356(4) 0.0248(4) 0.0498(14) Uani 1 1 d . . . . . H2AA H -0.054478 -0.186816 0.021899 0.075 Uiso 1 1 calc GR . . . . HC H -0.087180 -0.135163 -0.030626 0.075 Uiso 1 1 calc GR . . . . HD H -0.142342 -0.141121 0.040880 0.075 Uiso 1 1 calc GR . . . . C020 C 0.1504(4) 0.7035(5) 0.7739(5) 0.0527(15) Uani 1 1 d . . . . . H02A H 0.186263 0.763188 0.784741 0.079 Uiso 1 1 calc GR . . . . H02B H 0.097073 0.710365 0.803171 0.079 Uiso 1 1 calc GR . . . . H02C H 0.127398 0.667395 0.712911 0.079 Uiso 1 1 calc GR . . . . C021 C 0.3758(5) 0.7708(5) 0.5880(4) 0.0567(16) Uani 1 1 d . . . . . H021 H 0.386148 0.724396 0.537970 0.068 Uiso 1 1 calc R . . . . C022 C 0.6841(4) 0.6234(5) 0.8475(4) 0.0522(15) Uani 1 1 d . . . . . H022 H 0.713490 0.672510 0.838260 0.063 Uiso 1 1 calc R . . . . C023 C 0.4454(4) -0.1418(5) 0.2215(4) 0.0493(15) Uani 1 1 d . . . . . H023 H 0.509573 -0.143240 0.221050 0.059 Uiso 1 1 calc R . . . . C024 C 0.0809(4) -0.3616(4) -0.0196(4) 0.0474(14) Uani 1 1 d . . . . . H024 H 0.113303 -0.381133 -0.065474 0.057 Uiso 1 1 calc R . . . . C025 C 0.2832(5) 0.4792(4) 0.4939(4) 0.0583(17) Uani 1 1 d . . . . . H025 H 0.339842 0.460320 0.500097 0.070 Uiso 1 1 calc R . . . . C026 C 0.0482(4) 0.1976(4) 0.2659(4) 0.0524(15) Uani 1 1 d . . . . . H02D H -0.008935 0.197932 0.289978 0.079 Uiso 1 1 calc GR . . . . H02E H 0.054242 0.241104 0.242066 0.079 Uiso 1 1 calc GR . . . . H02F H 0.102889 0.214235 0.310347 0.079 Uiso 1 1 calc GR . . . . C027 C 0.2180(4) 0.1336(5) 0.1726(5) 0.0596(18) Uani 1 1 d . . . . . H02G H 0.243035 0.162325 0.233509 0.089 Uiso 1 1 calc GR . . . . H02H H 0.213801 0.180257 0.153447 0.089 Uiso 1 1 calc GR . . . . H02I H 0.259674 0.096522 0.142382 0.089 Uiso 1 1 calc GR . . . . C028 C 0.2628(5) 0.4481(4) 0.8291(5) 0.0565(16) Uani 1 1 d . . . . . H02J H 0.267123 0.406707 0.771577 0.085 Uiso 1 1 calc GR . . . . H02K H 0.204657 0.425370 0.843451 0.085 Uiso 1 1 calc GR . . . . H02L H 0.316703 0.452466 0.869092 0.085 Uiso 1 1 calc GR . . . . C029 C -0.1063(4) 0.1984(4) 0.4752(4) 0.0453(13) Uani 1 1 d . . . . . H029 H -0.164081 0.216637 0.474587 0.054 Uiso 1 1 calc R . . . . C02A C 0.5993(5) 0.4743(4) 0.8712(4) 0.0506(14) Uani 1 1 d . . . . . H02M H 0.570677 0.424069 0.879285 0.061 Uiso 1 1 calc R . . . . C02B C 0.3738(5) 0.8560(5) 0.5917(5) 0.0604(17) Uani 1 1 d . . . . . H02N H 0.383434 0.866723 0.544246 0.072 Uiso 1 1 calc R . . . . C02C C 0.1880(4) 0.5928(4) 0.5412(4) 0.0527(15) Uani 1 1 d . . . . . H02O H 0.181238 0.650725 0.579022 0.063 Uiso 1 1 calc R . . . . C02D C 0.7392(5) 0.5785(5) 0.8792(5) 0.0633(19) Uani 1 1 d . . . . . H02P H 0.805467 0.599619 0.893778 0.076 Uiso 1 1 calc R . . . . C02E C 0.6974(5) 0.5036(5) 0.8893(5) 0.0619(18) Uani 1 1 d . . . . . H02Q H 0.735266 0.472445 0.908428 0.074 Uiso 1 1 calc R . . . . C02F C 0.1245(5) 0.4858(5) 0.7016(5) 0.0651(19) Uani 1 1 d . . . . . H02R H 0.100524 0.511597 0.665322 0.098 Uiso 1 1 calc GR . . . . H02S H 0.072976 0.463856 0.724056 0.098 Uiso 1 1 calc GR . . . . H02T H 0.151859 0.435426 0.668473 0.098 Uiso 1 1 calc GR . . . . C02G C 0.1378(6) -0.0749(6) 0.0244(4) 0.066(2) Uani 1 1 d . . . . . H02U H 0.205291 -0.056576 0.047503 0.100 Uiso 1 1 calc GR . . . . H02V H 0.126252 -0.065810 -0.026588 0.100 Uiso 1 1 calc GR . . . . H02W H 0.115119 -0.138850 0.010016 0.100 Uiso 1 1 calc GR . . . . C02H C 0.2092(7) 0.4226(5) 0.4265(6) 0.084(3) Uani 1 1 d . . . . . H02X H 0.216209 0.365296 0.387560 0.101 Uiso 1 1 calc R . . . . C02I C 0.1136(6) 0.5343(5) 0.4734(6) 0.076(2) Uani 1 1 d . . . . . H02Y H 0.056470 0.552151 0.466771 0.091 Uiso 1 1 calc R . . . . C02J C 0.1248(7) 0.4490(6) 0.4155(6) 0.094(3) Uani 1 1 d . . . . . H02Z H 0.075505 0.409851 0.369443 0.113 Uiso 1 1 calc R . . . . C02L C 0.3631(8) -0.0158(7) 0.4521(7) 0.0589(13) Uani 0.665(5) 1 d D . P A 1 H02 H 0.369476 -0.075145 0.411491 0.088 Uiso 0.665(5) 1 calc GR . P A 1 HE H 0.296424 -0.014605 0.449306 0.088 Uiso 0.665(5) 1 calc GR . P A 1 HF H 0.390953 -0.004231 0.509320 0.088 Uiso 0.665(5) 1 calc GR . P A 1 O4 O 0.5341(10) 0.3357(9) 0.6674(9) 0.0589(13) Uani 0.335(5) 1 d D . P A 2 C5 C 0.6076(14) 0.3969(12) 0.6595(13) 0.0589(13) Uani 0.335(5) 1 d D . P A 2 H5A H 0.589577 0.402548 0.607440 0.088 Uiso 0.335(5) 1 calc GR . P A 2 H5B H 0.665047 0.374082 0.657229 0.088 Uiso 0.335(5) 1 calc GR . P A 2 H5C H 0.618625 0.456135 0.708281 0.088 Uiso 0.335(5) 1 calc GR . P A 2 Cl1 Cl 0.7198(3) 0.3080(5) 0.6255(3) 0.165(2) Uani 0.665(5) 1 d D . P A 1 C1 C 0.7678(10) 0.4134(11) 0.6758(11) 0.165(2) Uani 0.665(5) 1 d D . P A 1 H1A H 0.724522 0.444637 0.710855 0.198 Uiso 0.665(5) 1 calc R . P A 1 H1B H 0.776991 0.437990 0.634413 0.198 Uiso 0.665(5) 1 calc R . P A 1 Cl0A Cl 0.8754(3) 0.4373(6) 0.7409(3) 0.165(2) Uani 0.665(5) 1 d D . P A 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 Ru01 0.02778(19) 0.0288(2) 0.0288(2) 0.01350(15) 0.00617(14) 0.00943(14) Ru02 0.02883(19) 0.0273(2) 0.0299(2) 0.00854(15) 0.00416(14) 0.00790(14) P003 0.0300(6) 0.0291(6) 0.0272(6) 0.0115(5) 0.0057(5) 0.0096(5) P004 0.0316(6) 0.0289(6) 0.0269(6) 0.0113(5) 0.0053(5) 0.0107(5) P005 0.0296(6) 0.0331(7) 0.0336(6) 0.0101(5) 0.0047(5) 0.0092(5) P006 0.0366(6) 0.0331(7) 0.0308(6) 0.0102(5) 0.0053(5) 0.0097(5) C008 0.034(2) 0.032(3) 0.033(3) 0.017(2) 0.006(2) 0.009(2) C009 0.023(2) 0.034(3) 0.037(3) 0.013(2) 0.0031(19) 0.0060(19) C00A 0.035(2) 0.036(3) 0.022(2) 0.012(2) 0.0055(18) 0.012(2) C00B 0.035(2) 0.032(3) 0.027(2) 0.011(2) 0.0058(19) 0.011(2) C00C 0.035(3) 0.035(3) 0.038(3) 0.016(2) 0.011(2) 0.011(2) C00D 0.039(3) 0.035(3) 0.036(3) 0.018(2) 0.004(2) 0.010(2) C00E 0.034(2) 0.036(3) 0.030(3) 0.011(2) 0.005(2) 0.014(2) C00F 0.032(2) 0.030(3) 0.035(3) 0.011(2) 0.009(2) 0.011(2) C00G 0.031(2) 0.030(3) 0.034(3) 0.011(2) 0.007(2) 0.0061(19) C00H 0.030(2) 0.031(3) 0.037(3) 0.012(2) 0.009(2) 0.0095(19) C00I 0.040(3) 0.029(2) 0.032(3) 0.016(2) 0.012(2) 0.011(2) C00J 0.031(2) 0.032(3) 0.034(3) 0.012(2) 0.0010(19) 0.011(2) C00K 0.035(3) 0.039(3) 0.049(3) 0.028(3) 0.004(2) 0.011(2) C00L 0.026(2) 0.037(3) 0.039(3) 0.014(2) 0.003(2) 0.005(2) C00M 0.037(3) 0.038(3) 0.039(3) 0.010(2) 0.003(2) 0.017(2) C00N 0.030(2) 0.034(3) 0.036(3) 0.015(2) 0.005(2) 0.010(2) C00O 0.040(3) 0.040(3) 0.032(3) 0.013(2) 0.003(2) 0.016(2) C00P 0.045(3) 0.039(3) 0.030(3) 0.019(2) 0.005(2) 0.010(2) C00Q 0.043(3) 0.041(3) 0.035(3) 0.018(2) 0.017(2) 0.016(2) C00R 0.036(3) 0.035(3) 0.048(3) 0.019(2) 0.007(2) 0.009(2) C00S 0.034(2) 0.040(3) 0.033(3) 0.020(2) 0.004(2) 0.012(2) C00T 0.034(2) 0.032(3) 0.041(3) 0.017(2) 0.011(2) 0.005(2) C00U 0.035(3) 0.029(3) 0.040(3) 0.009(2) 0.012(2) 0.009(2) C00V 0.033(2) 0.035(3) 0.032(3) 0.012(2) 0.012(2) 0.011(2) C00W 0.030(2) 0.035(3) 0.051(3) 0.013(2) 0.011(2) 0.002(2) C00X 0.034(3) 0.037(3) 0.033(3) 0.011(2) 0.000(2) 0.007(2) C00Y 0.041(3) 0.041(3) 0.031(3) 0.015(2) 0.010(2) 0.009(2) C00Z 0.030(2) 0.041(3) 0.044(3) 0.016(2) 0.012(2) 0.013(2) C010 0.038(3) 0.038(3) 0.040(3) 0.016(2) 0.001(2) 0.008(2) C011 0.038(3) 0.043(3) 0.036(3) 0.018(2) 0.006(2) 0.013(2) C012 0.040(3) 0.032(3) 0.030(3) 0.014(2) 0.008(2) 0.014(2) C013 0.033(2) 0.043(3) 0.037(3) 0.018(2) 0.008(2) 0.011(2) C014 0.046(3) 0.038(3) 0.036(3) 0.011(2) 0.002(2) 0.016(2) C015 0.042(3) 0.039(3) 0.044(3) 0.020(2) 0.020(2) 0.012(2) C016 0.040(3) 0.037(3) 0.039(3) 0.014(2) 0.010(2) 0.014(2) C017 0.042(3) 0.032(3) 0.040(3) 0.009(2) 0.000(2) 0.001(2) C018 0.043(3) 0.060(4) 0.041(3) 0.035(3) 0.020(2) 0.025(3) C019 0.038(3) 0.054(4) 0.059(4) 0.043(3) 0.012(2) 0.014(2) C01A 0.042(3) 0.043(3) 0.044(3) 0.013(3) 0.005(2) 0.002(2) C01B 0.033(3) 0.045(3) 0.043(3) 0.013(3) -0.003(2) 0.010(2) C01C 0.037(3) 0.038(3) 0.043(3) 0.014(2) 0.002(2) 0.009(2) C01D 0.033(3) 0.048(3) 0.045(3) 0.028(3) 0.007(2) 0.014(2) C01E 0.032(3) 0.041(3) 0.063(4) 0.029(3) 0.003(2) 0.006(2) C01F 0.043(3) 0.039(3) 0.041(3) 0.016(2) -0.004(2) 0.004(2) C01G 0.049(3) 0.042(3) 0.042(3) 0.016(3) 0.006(2) 0.020(3) C01H 0.048(3) 0.046(3) 0.034(3) 0.012(2) 0.014(2) 0.017(2) C01I 0.037(3) 0.047(3) 0.054(3) 0.028(3) 0.014(2) 0.012(2) O01J 0.079(3) 0.042(3) 0.052(3) 0.011(2) 0.011(2) 0.028(2) C01K 0.042(3) 0.040(3) 0.054(4) 0.023(3) 0.002(3) 0.002(2) C01L 0.044(3) 0.034(3) 0.041(3) 0.011(2) 0.018(2) 0.012(2) C01M 0.050(3) 0.052(4) 0.047(3) 0.018(3) 0.006(3) 0.031(3) C01N 0.033(3) 0.053(4) 0.046(3) 0.017(3) 0.006(2) 0.009(2) C01O 0.049(3) 0.043(3) 0.036(3) 0.012(2) -0.005(2) 0.006(2) C01P 0.045(3) 0.039(3) 0.036(3) 0.016(2) 0.009(2) 0.015(2) C01Q 0.050(3) 0.033(3) 0.041(3) 0.012(2) 0.013(2) 0.007(2) C01R 0.053(3) 0.037(3) 0.036(3) 0.015(2) -0.002(2) 0.008(2) C01S 0.040(3) 0.051(4) 0.058(4) 0.021(3) 0.005(3) 0.025(3) C01U 0.058(4) 0.040(3) 0.036(3) 0.005(2) 0.003(3) 0.011(3) C01V 0.041(3) 0.033(3) 0.051(3) 0.009(3) 0.010(2) 0.014(2) C01W 0.039(3) 0.049(3) 0.039(3) 0.016(3) 0.014(2) 0.011(2) C01X 0.067(4) 0.032(3) 0.046(3) 0.011(3) 0.020(3) 0.021(3) C01Y 0.057(3) 0.065(4) 0.037(3) 0.027(3) 0.015(3) 0.026(3) C01Z 0.072(4) 0.045(3) 0.027(3) 0.014(2) -0.002(3) 0.012(3) C020 0.037(3) 0.066(4) 0.066(4) 0.034(3) 0.015(3) 0.024(3) C021 0.083(5) 0.045(3) 0.047(4) 0.022(3) 0.026(3) 0.015(3) C022 0.038(3) 0.050(4) 0.062(4) 0.018(3) 0.002(3) 0.014(3) C023 0.033(3) 0.059(4) 0.048(3) 0.014(3) 0.003(2) 0.019(3) C024 0.053(3) 0.054(4) 0.034(3) 0.013(3) 0.016(2) 0.017(3) C025 0.075(4) 0.041(3) 0.047(4) 0.010(3) -0.009(3) 0.019(3) C026 0.050(3) 0.032(3) 0.068(4) 0.020(3) -0.008(3) 0.010(2) C027 0.034(3) 0.082(5) 0.090(5) 0.066(4) 0.010(3) 0.010(3) C028 0.070(4) 0.035(3) 0.069(4) 0.022(3) 0.033(3) 0.013(3) C029 0.051(3) 0.045(3) 0.048(3) 0.021(3) 0.017(3) 0.026(3) C02A 0.062(4) 0.043(3) 0.047(3) 0.019(3) 0.002(3) 0.021(3) C02B 0.084(5) 0.059(4) 0.054(4) 0.038(3) 0.027(3) 0.014(3) C02C 0.054(3) 0.042(3) 0.052(4) 0.016(3) -0.010(3) 0.009(3) C02D 0.040(3) 0.060(4) 0.081(5) 0.026(4) -0.008(3) 0.017(3) C02E 0.057(4) 0.056(4) 0.071(5) 0.026(4) -0.005(3) 0.028(3) C02F 0.049(4) 0.051(4) 0.064(4) 0.004(3) 0.003(3) -0.006(3) C02G 0.090(5) 0.102(6) 0.048(4) 0.052(4) 0.041(4) 0.063(5) C02H 0.106(6) 0.043(4) 0.070(5) 0.001(4) -0.030(5) 0.026(4) C02I 0.071(5) 0.057(4) 0.078(5) 0.018(4) -0.022(4) 0.017(4) C02J 0.099(6) 0.055(5) 0.084(6) 0.005(4) -0.048(5) 0.011(4) C02L 0.079(3) 0.042(3) 0.052(3) 0.011(2) 0.011(2) 0.028(2) O4 0.079(3) 0.042(3) 0.052(3) 0.011(2) 0.011(2) 0.028(2) C5 0.079(3) 0.042(3) 0.052(3) 0.011(2) 0.011(2) 0.028(2) Cl1 0.0704(17) 0.260(6) 0.089(2) 0.019(3) 0.0045(14) 0.008(2) C1 0.0704(17) 0.260(6) 0.089(2) 0.019(3) 0.0045(14) 0.008(2) Cl0A 0.0704(17) 0.260(6) 0.089(2) 0.019(3) 0.0045(14) 0.008(2) _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 Ru01 P003 2.2471(12) . ? Ru01 P004 2.2662(12) . ? Ru01 C00F 2.014(5) . ? Ru01 C00K 2.216(5) . ? Ru01 C00P 2.267(5) . ? Ru01 C00S 2.244(5) . ? Ru01 C018 2.249(5) . ? Ru01 C019 2.232(5) . ? Ru02 P005 2.2486(13) . ? Ru02 P006 2.2590(14) . ? Ru02 C00J 2.011(5) . ? Ru02 C00Q 2.272(5) . ? Ru02 C00V 2.272(5) . ? Ru02 C00W 2.212(5) . ? Ru02 C00Z 2.264(5) . ? Ru02 C015 2.252(5) . ? P003 C008 1.842(5) . ? P003 C00A 1.851(5) . ? P003 C00I 1.839(5) . ? P004 C00B 1.852(5) . ? P004 C00E 1.840(5) . ? P004 C012 1.876(5) . ? P005 C009 1.846(5) . ? P005 C00M 1.842(5) . ? P005 C01W 1.870(6) . ? P006 C00T 1.844(5) . ? P006 C01H 1.853(6) . ? P006 C01R 1.827(6) . ? C008 C00D 1.381(7) . ? C008 C013 1.393(7) . ? C009 C00L 1.380(8) . ? C009 C010 1.398(8) . ? C00A C012 1.524(7) . ? C00B C00Y 1.401(7) . ? C00B C016 1.378(7) . ? C00C C00I 1.388(7) . ? C00C C01Q 1.392(8) . ? C00D C01F 1.388(8) . ? C00E C00O 1.380(8) . ? C00E C01G 1.402(8) . ? C00F C00U 1.214(7) . ? C00G C00N 1.408(7) . ? C00G C00U 1.429(7) . ? C00G C01V 1.415(8) . ? C00H C00N 1.399(7) . ? C00H C00X 1.434(7) . ? C00H C01B 1.403(8) . ? C00I C01P 1.394(8) . ? C00J C00X 1.204(8) . ? C00K C00S 1.434(7) . ? C00K C019 1.433(8) . ? C00K C026 1.490(9) . ? C00L C00R 1.385(8) . ? C00M C014 1.372(9) . ? C00M C022 1.396(8) . ? C00O C01N 1.391(8) . ? C00P C00S 1.419(8) . ? C00P C018 1.450(8) . ? C00P C01Z 1.501(8) . ? C00Q C00V 1.430(8) . ? C00Q C015 1.416(8) . ? C00Q C01Y 1.494(8) . ? C00R C017 1.383(8) . ? C00S C01D 1.503(7) . ? C00T C011 1.355(8) . ? C00T C021 1.400(8) . ? C00V C00Z 1.428(8) . ? C00V C01L 1.500(7) . ? C00W C00Z 1.422(8) . ? C00W C015 1.435(9) . ? C00W C02F 1.508(8) . ? C00Y C024 1.386(8) . ? C00Z C020 1.507(8) . ? C010 C01O 1.385(8) . ? C011 C01C 1.387(8) . ? C013 C01I 1.387(8) . ? C014 C02A 1.403(8) . ? C015 C028 1.498(8) . ? C016 C01A 1.367(8) . ? C017 C01O 1.373(9) . ? C018 C019 1.404(9) . ? C018 C02G 1.510(8) . ? C019 C027 1.504(8) . ? C01A C01U 1.384(9) . ? C01B C01S 1.379(9) . ? C01B O4 1.328(15) . ? C01C C01K 1.376(9) . ? C01E C01F 1.367(9) . ? C01E C01I 1.387(9) . ? C01G C01M 1.385(9) . ? C01H C01W 1.523(8) . ? O01J C01V 1.363(9) . ? O01J C02L 1.364(12) . ? C01K C02B 1.381(10) . ? C01M C023 1.367(10) . ? C01N C023 1.375(9) . ? C01P C029 1.396(8) . ? C01Q C01X 1.385(9) . ? C01R C025 1.401(9) . ? C01R C02C 1.397(9) . ? C01S C01V 1.380(9) . ? C01U C024 1.367(9) . ? C01X C029 1.374(9) . ? C021 C02B 1.376(10) . ? C022 C02D 1.383(10) . ? C025 C02H 1.373(10) . ? C02A C02E 1.375(10) . ? C02C C02I 1.386(9) . ? C02D C02E 1.365(11) . ? C02H C02J 1.376(13) . ? C02I C02J 1.386(12) . ? O4 C5 1.395(18) . ? Cl1 C1 1.567(13) . ? C1 Cl0A 1.706(14) . ? 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 P003 Ru01 P004 83.76(5) . . ? P003 Ru01 C00P 119.80(14) . . ? P003 Ru01 C018 157.21(14) . . ? P004 Ru01 C00P 110.32(14) . . ? C00F Ru01 P003 83.96(15) . . ? C00F Ru01 P004 86.22(15) . . ? C00F Ru01 C00K 95.9(2) . . ? C00F Ru01 C00P 151.5(2) . . ? C00F Ru01 C00S 131.4(2) . . ? C00F Ru01 C018 117.3(2) . . ? C00F Ru01 C019 89.2(2) . . ? C00K Ru01 P003 110.49(15) . . ? C00K Ru01 P004 165.73(15) . . ? C00K Ru01 C00P 62.5(2) . . ? C00K Ru01 C00S 37.50(19) . . ? C00K Ru01 C018 61.9(2) . . ? C00K Ru01 C019 37.6(2) . . ? C00S Ru01 P003 98.93(13) . . ? C00S Ru01 P004 142.37(14) . . ? C00S Ru01 C00P 36.7(2) . . ? C00S Ru01 C018 61.45(18) . . ? C018 Ru01 P004 104.58(15) . . ? C018 Ru01 C00P 37.5(2) . . ? C019 Ru01 P003 146.49(17) . . ? C019 Ru01 P004 128.59(16) . . ? C019 Ru01 C00P 62.3(2) . . ? C019 Ru01 C00S 62.09(19) . . ? C019 Ru01 C018 36.5(2) . . ? P005 Ru02 P006 82.68(5) . . ? P005 Ru02 C00Q 102.00(14) . . ? P005 Ru02 C00V 108.68(13) . . ? P005 Ru02 C00Z 141.65(15) . . ? P005 Ru02 C015 126.14(15) . . ? P006 Ru02 C00Q 159.72(14) . . ? P006 Ru02 C00V 123.06(14) . . ? P006 Ru02 C00Z 103.21(15) . . ? C00J Ru02 P005 87.22(14) . . ? C00J Ru02 P006 81.67(15) . . ? C00J Ru02 C00Q 118.0(2) . . ? C00J Ru02 C00V 151.3(2) . . ? C00J Ru02 C00W 96.0(2) . . ? C00J Ru02 C00Z 131.0(2) . . ? C00J Ru02 C015 89.8(2) . . ? C00Q Ru02 C00V 36.7(2) . . ? C00W Ru02 P005 162.98(17) . . ? C00W Ru02 P006 114.31(16) . . ? C00W Ru02 C00Q 61.7(2) . . ? C00W Ru02 C00V 62.02(19) . . ? C00W Ru02 C00Z 37.0(2) . . ? C00W Ru02 C015 37.5(2) . . ? C00Z Ru02 C00Q 61.0(2) . . ? C00Z Ru02 C00V 36.68(19) . . ? C015 Ru02 P006 149.66(15) . . ? C015 Ru02 C00Q 36.5(2) . . ? C015 Ru02 C00V 61.52(19) . . ? C015 Ru02 C00Z 61.5(2) . . ? C008 P003 Ru01 120.07(17) . . ? C008 P003 C00A 102.0(2) . . ? C00A P003 Ru01 108.11(16) . . ? C00I P003 Ru01 117.35(16) . . ? C00I P003 C008 102.3(2) . . ? C00I P003 C00A 105.1(2) . . ? C00B P004 Ru01 118.51(16) . . ? C00B P004 C012 103.1(2) . . ? C00E P004 Ru01 119.22(18) . . ? C00E P004 C00B 99.3(2) . . ? C00E P004 C012 104.5(2) . . ? C012 P004 Ru01 110.21(16) . . ? C009 P005 Ru02 116.19(16) . . ? C009 P005 C01W 103.4(3) . . ? C00M P005 Ru02 118.95(19) . . ? C00M P005 C009 100.1(2) . . ? C00M P005 C01W 104.2(3) . . ? C01W P005 Ru02 112.08(18) . . ? C00T P006 Ru02 120.67(18) . . ? C00T P006 C01H 102.7(3) . . ? C01H P006 Ru02 108.28(19) . . ? C01R P006 Ru02 116.9(2) . . ? C01R P006 C00T 101.2(3) . . ? C01R P006 C01H 105.3(3) . . ? C00D C008 P003 120.2(4) . . ? C00D C008 C013 118.5(5) . . ? C013 C008 P003 121.3(4) . . ? C00L C009 P005 120.3(4) . . ? C00L C009 C010 118.6(5) . . ? C010 C009 P005 120.8(4) . . ? C012 C00A P003 107.7(3) . . ? C00Y C00B P004 119.6(4) . . ? C016 C00B P004 122.3(4) . . ? C016 C00B C00Y 117.9(5) . . ? C00I C00C C01Q 121.1(5) . . ? C008 C00D C01F 120.9(5) . . ? C00O C00E P004 120.5(4) . . ? C00O C00E C01G 118.7(5) . . ? C01G C00E P004 120.7(4) . . ? C00U C00F Ru01 176.0(5) . . ? C00N C00G C00U 121.2(5) . . ? C00N C00G C01V 116.6(5) . . ? C01V C00G C00U 122.0(5) . . ? C00N C00H C00X 121.7(5) . . ? C00N C00H C01B 117.3(5) . . ? C01B C00H C00X 121.0(5) . . ? C00C C00I P003 120.0(4) . . ? C00C C00I C01P 118.8(5) . . ? C01P C00I P003 121.0(4) . . ? C00X C00J Ru02 176.1(5) . . ? C00S C00K Ru01 72.3(3) . . ? C00S C00K C026 127.5(5) . . ? C019 C00K Ru01 71.8(3) . . ? C019 C00K C00S 107.2(5) . . ? C019 C00K C026 125.2(5) . . ? C026 C00K Ru01 124.0(4) . . ? C009 C00L C00R 121.3(5) . . ? C014 C00M P005 120.0(4) . . ? C014 C00M C022 119.1(5) . . ? C022 C00M P005 120.8(5) . . ? C00H C00N C00G 123.3(5) . . ? C00E C00O C01N 120.3(5) . . ? C00S C00P Ru01 70.8(3) . . ? C00S C00P C018 106.2(5) . . ? C00S C00P C01Z 127.6(5) . . ? C018 C00P Ru01 70.6(3) . . ? C018 C00P C01Z 125.4(5) . . ? C01Z C00P Ru01 131.0(4) . . ? C00V C00Q Ru02 71.7(3) . . ? C00V C00Q C01Y 124.7(5) . . ? C015 C00Q Ru02 71.0(3) . . ? C015 C00Q C00V 108.8(5) . . ? C015 C00Q C01Y 125.9(5) . . ? C01Y C00Q Ru02 130.4(4) . . ? C017 C00R C00L 119.3(5) . . ? C00K C00S Ru01 70.2(3) . . ? C00K C00S C01D 124.0(5) . . ? C00P C00S Ru01 72.5(3) . . ? C00P C00S C00K 109.2(5) . . ? C00P C00S C01D 126.6(5) . . ? C01D C00S Ru01 127.7(4) . . ? C011 C00T P006 121.9(4) . . ? C011 C00T C021 118.4(5) . . ? C021 C00T P006 119.6(4) . . ? C00F C00U C00G 173.2(6) . . ? C00Q C00V Ru02 71.6(3) . . ? C00Q C00V C01L 124.6(5) . . ? C00Z C00V Ru02 71.3(3) . . ? C00Z C00V C00Q 107.2(5) . . ? C00Z C00V C01L 127.3(5) . . ? C01L C00V Ru02 130.3(3) . . ? C00Z C00W Ru02 73.5(3) . . ? C00Z C00W C015 107.9(5) . . ? C00Z C00W C02F 126.8(6) . . ? C015 C00W Ru02 72.8(3) . . ? C015 C00W C02F 124.8(6) . . ? C02F C00W Ru02 125.9(4) . . ? C00J C00X C00H 177.8(6) . . ? C024 C00Y C00B 120.8(5) . . ? C00V C00Z Ru02 72.0(3) . . ? C00V C00Z C020 125.9(5) . . ? C00W C00Z Ru02 69.5(3) . . ? C00W C00Z C00V 108.4(5) . . ? C00W C00Z C020 125.0(5) . . ? C020 C00Z Ru02 131.3(4) . . ? C01O C010 C009 120.4(5) . . ? C00T C011 C01C 121.2(5) . . ? C00A C012 P004 111.1(3) . . ? C01I C013 C008 120.6(5) . . ? C00M C014 C02A 120.3(6) . . ? C00Q C015 Ru02 72.5(3) . . ? C00Q C015 C00W 107.6(5) . . ? C00Q C015 C028 127.7(6) . . ? C00W C015 Ru02 69.8(3) . . ? C00W C015 C028 124.5(6) . . ? C028 C015 Ru02 126.2(4) . . ? C01A C016 C00B 121.4(5) . . ? C01O C017 C00R 120.6(5) . . ? C00P C018 Ru01 72.0(3) . . ? C00P C018 C02G 123.1(6) . . ? C019 C018 Ru01 71.1(3) . . ? C019 C018 C00P 109.2(5) . . ? C019 C018 C02G 127.4(6) . . ? C02G C018 Ru01 128.5(4) . . ? C00K C019 Ru01 70.6(3) . . ? C00K C019 C027 124.8(6) . . ? C018 C019 Ru01 72.4(3) . . ? C018 C019 C00K 108.1(5) . . ? C018 C019 C027 127.0(6) . . ? C027 C019 Ru01 125.9(4) . . ? C016 C01A C01U 120.1(5) . . ? C01S C01B C00H 120.9(5) . . ? O4 C01B C00H 122.3(7) . . ? O4 C01B C01S 116.1(7) . . ? C01K C01C C011 120.8(6) . . ? C01F C01E C01I 119.9(5) . . ? C01E C01F C00D 120.3(5) . . ? C01M C01G C00E 119.8(6) . . ? C01W C01H P006 108.5(4) . . ? C01E C01I C013 119.9(5) . . ? C01V O01J C02L 117.3(7) . . ? C01C C01K C02B 118.2(6) . . ? C023 C01M C01G 121.1(6) . . ? C023 C01N C00O 120.6(6) . . ? C017 C01O C010 119.9(5) . . ? C00I C01P C029 119.7(5) . . ? C01X C01Q C00C 119.6(5) . . ? C025 C01R P006 122.1(5) . . ? C02C C01R P006 118.8(5) . . ? C02C C01R C025 118.8(5) . . ? C01B C01S C01V 121.1(5) . . ? C024 C01U C01A 120.1(5) . . ? O01J C01V C00G 120.9(6) . . ? O01J C01V C01S 118.2(6) . . ? C01S C01V C00G 120.8(5) . . ? C01H C01W P005 110.8(4) . . ? C029 C01X C01Q 119.8(5) . . ? C02B C021 C00T 120.3(6) . . ? C02D C022 C00M 120.0(7) . . ? C01M C023 C01N 119.3(5) . . ? C01U C024 C00Y 119.7(5) . . ? C02H C025 C01R 119.8(7) . . ? C01X C029 C01P 120.9(5) . . ? C02E C02A C014 119.8(6) . . ? C021 C02B C01K 121.0(6) . . ? C02I C02C C01R 120.6(6) . . ? C02E C02D C022 120.7(6) . . ? C02D C02E C02A 120.1(6) . . ? C025 C02H C02J 121.3(7) . . ? C02J C02I C02C 119.7(7) . . ? C02H C02J C02I 119.7(7) . . ? C01B O4 C5 123.5(14) . . ? Cl1 C1 Cl0A 113.9(11) . . ? _shelx_res_file ; TITL dph3-80_a.res in P-1 dph3-80.res created by SHELXL-2018/3 at 15:44:27 on 25-Sep-2019 REM Old TITL DPH3-80 in P-1 REM SHELXT solution in P-1: R1 0.110, Rweak 0.005, Alpha 0.044 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C84 Cl3 P4 Ru2 CELL 1.54184 14.4062 16.3949 17.3566 114.7 95.821 99.324 ZERR 2 0.0003 0.0005 0.0005 0.003 0.002 0.002 LATT 1 SFAC C H Cl O P Ru UNIT 167.33 170.66 2.66 2 8 4 DFIX 1.4 Cl1 C1 DFIX 1.7 Cl1 C1 Cl0A C1 SADI O4 C5 O01J C02L EADP C5 O4 EADP C02L O01J O4 C5 EADP Cl1 C1 Cl0A L.S. 50 PLAN 20 list 4 fmap 2 53 ACTA REM REM REM WGHT 0.079100 6.721900 FVAR 0.28516 0.33462 RU01 6 0.073569 -0.012448 0.220858 11.00000 0.02778 0.02883 = 0.02877 0.01350 0.00617 0.00943 RU02 6 0.349057 0.609803 0.767267 11.00000 0.02883 0.02727 = 0.02990 0.00854 0.00416 0.00790 P003 5 0.000332 -0.022499 0.325902 11.00000 0.03000 0.02906 = 0.02716 0.01152 0.00572 0.00955 P004 5 0.124592 -0.137216 0.217958 11.00000 0.03161 0.02888 = 0.02695 0.01126 0.00531 0.01072 P005 5 0.509204 0.660120 0.796677 11.00000 0.02957 0.03308 = 0.03362 0.01012 0.00468 0.00917 P006 5 0.362139 0.638082 0.651651 11.00000 0.03658 0.03313 = 0.03080 0.01017 0.00528 0.00965 C008 1 -0.120006 -0.097365 0.298316 11.00000 0.03413 0.03205 = 0.03259 0.01659 0.00644 0.00920 C009 1 0.557724 0.776673 0.885704 11.00000 0.02317 0.03378 = 0.03739 0.01298 0.00307 0.00602 C00A 1 0.072032 -0.073357 0.381124 11.00000 0.03490 0.03606 = 0.02155 0.01194 0.00545 0.01242 AFIX 23 H00A 2 0.130823 -0.029088 0.416097 11.00000 -1.20000 H00B 2 0.036113 -0.090469 0.418516 11.00000 -1.20000 AFIX 0 C00B 1 0.073453 -0.250492 0.124135 11.00000 0.03531 0.03221 = 0.02653 0.01136 0.00579 0.01122 C00C 1 0.066164 0.146029 0.473891 11.00000 0.03503 0.03514 = 0.03825 0.01575 0.01123 0.01107 AFIX 43 H00C 2 0.124837 0.129261 0.473378 11.00000 -1.20000 AFIX 0 C00D 1 -0.161034 -0.155363 0.213095 11.00000 0.03884 0.03467 = 0.03599 0.01760 0.00417 0.01017 AFIX 43 H00D 2 -0.128354 -0.154906 0.169686 11.00000 -1.20000 AFIX 0 C00E 1 0.252698 -0.137377 0.222080 11.00000 0.03383 0.03635 = 0.03006 0.01127 0.00475 0.01375 C00F 1 0.185850 0.063406 0.318221 11.00000 0.03173 0.02990 = 0.03511 0.01074 0.00897 0.01084 C00G 1 0.324045 0.171349 0.451777 11.00000 0.03063 0.02999 = 0.03382 0.01063 0.00741 0.00608 C00H 1 0.384905 0.319526 0.582204 11.00000 0.02998 0.03117 = 0.03683 0.01219 0.00880 0.00953 C00I 1 -0.013112 0.085609 0.412433 11.00000 0.04020 0.02936 = 0.03223 0.01595 0.01157 0.01111 C00J 1 0.368793 0.486521 0.685794 11.00000 0.03070 0.03183 = 0.03390 0.01175 0.00096 0.01076 C00K 1 0.042608 0.103633 0.196491 11.00000 0.03517 0.03903 = 0.04877 0.02804 0.00369 0.01104 C00L 1 0.550736 0.853573 0.873490 11.00000 0.02647 0.03731 = 0.03874 0.01430 0.00303 0.00481 AFIX 43 H00L 2 0.526146 0.846305 0.818780 11.00000 -1.20000 AFIX 0 C00M 1 0.584373 0.594971 0.829384 11.00000 0.03727 0.03798 = 0.03924 0.00957 0.00292 0.01653 C00N 1 0.318901 0.262094 0.505858 11.00000 0.02979 0.03403 = 0.03606 0.01517 0.00544 0.00990 AFIX 43 H00N 2 0.269113 0.285023 0.490035 11.00000 -1.20000 AFIX 0 C00O 1 0.314455 -0.070088 0.212399 11.00000 0.03958 0.03951 = 0.03158 0.01260 0.00293 0.01591 AFIX 43 H00O 2 0.291702 -0.022988 0.205819 11.00000 -1.20000 AFIX 0 C00P 1 -0.014830 -0.047370 0.090883 11.00000 0.04475 0.03934 = 0.03023 0.01869 0.00499 0.00985 C00Q 1 0.317060 0.627926 0.898244 11.00000 0.04293 0.04108 = 0.03544 0.01843 0.01720 0.01600 C00R 1 0.579647 0.941363 0.941159 11.00000 0.03557 0.03489 = 0.04842 0.01926 0.00713 0.00916 AFIX 43 H00R 2 0.575362 0.992646 0.931866 11.00000 -1.20000 AFIX 0 C00S 1 -0.040101 0.028763 0.155745 11.00000 0.03386 0.04037 = 0.03333 0.02043 0.00404 0.01188 C00T 1 0.362363 0.753617 0.659047 11.00000 0.03392 0.03187 = 0.04126 0.01659 0.01103 0.00549 C00U 1 0.252408 0.113898 0.376476 11.00000 0.03479 0.02914 = 0.04028 0.00892 0.01219 0.00854 C00V 1 0.288521 0.699293 0.881218 11.00000 0.03335 0.03538 = 0.03230 0.01164 0.01233 0.01111 C00W 1 0.200258 0.558701 0.775385 11.00000 0.03012 0.03540 = 0.05074 0.01288 0.01101 0.00241 C00X 1 0.375185 0.410395 0.637295 11.00000 0.03353 0.03651 = 0.03325 0.01139 -0.00005 0.00749 C00Y 1 0.122055 -0.281574 0.055017 11.00000 0.04058 0.04085 = 0.03103 0.01451 0.00951 0.00931 AFIX 43 H00Y 2 0.182603 -0.248148 0.059266 11.00000 -1.20000 AFIX 0 C00Z 1 0.214077 0.655774 0.806486 11.00000 0.02969 0.04101 = 0.04440 0.01605 0.01205 0.01290 C010 1 0.593613 0.788838 0.968629 11.00000 0.03822 0.03776 = 0.03989 0.01612 0.00116 0.00796 AFIX 43 H010 2 0.599355 0.737873 0.978011 11.00000 -1.20000 AFIX 0 C011 1 0.346852 0.822457 0.730735 11.00000 0.03808 0.04313 = 0.03572 0.01757 0.00564 0.01329 AFIX 43 H011 2 0.338118 0.812175 0.778571 11.00000 -1.20000 AFIX 0 C012 1 0.094770 -0.158287 0.311803 11.00000 0.04027 0.03187 = 0.03019 0.01354 0.00764 0.01358 AFIX 23 H01A 2 0.040013 -0.209861 0.291857 11.00000 -1.20000 H01B 2 0.148549 -0.174224 0.336300 11.00000 -1.20000 AFIX 0 C013 1 -0.169932 -0.100003 0.362222 11.00000 0.03292 0.04271 = 0.03672 0.01786 0.00808 0.01101 AFIX 43 H013 2 -0.143494 -0.061375 0.419980 11.00000 -1.20000 AFIX 0 C014 1 0.542500 0.520298 0.840565 11.00000 0.04562 0.03806 = 0.03573 0.01137 0.00177 0.01594 AFIX 43 H014 2 0.476175 0.500102 0.827764 11.00000 -1.20000 AFIX 0 C015 1 0.262644 0.541526 0.834050 11.00000 0.04240 0.03877 = 0.04415 0.02030 0.02006 0.01217 C016 1 -0.015430 -0.302740 0.115973 11.00000 0.03984 0.03705 = 0.03856 0.01380 0.00992 0.01352 AFIX 43 H016 2 -0.048700 -0.283584 0.161253 11.00000 -1.20000 AFIX 0 C017 1 0.614963 0.951914 1.022708 11.00000 0.04229 0.03212 = 0.04040 0.00909 0.00047 0.00056 AFIX 43 H017 2 0.635020 1.010696 1.068332 11.00000 -1.20000 AFIX 0 C018 1 0.085583 -0.017551 0.090829 11.00000 0.04252 0.05982 = 0.04058 0.03467 0.01994 0.02462 C019 1 0.119871 0.073708 0.154441 11.00000 0.03841 0.05422 = 0.05902 0.04323 0.01228 0.01436 C01A 1 -0.055733 -0.382106 0.042763 11.00000 0.04153 0.04297 = 0.04396 0.01305 0.00526 0.00238 AFIX 43 H01C 2 -0.115691 -0.416398 0.038768 11.00000 -1.20000 AFIX 0 C01B 1 0.459275 0.283338 0.604796 11.00000 0.03323 0.04523 = 0.04323 0.01292 -0.00325 0.00959 PART 1 AFIX 43 H01D 2 0.505096 0.320016 0.654553 -21.00000 -1.20000 AFIX 0 PART 0 C01C 1 0.343763 0.907978 0.734071 11.00000 0.03715 0.03824 = 0.04327 0.01370 0.00223 0.00928 AFIX 43 H01E 2 0.332036 0.953814 0.783698 11.00000 -1.20000 AFIX 0 C01D 1 -0.138820 0.035404 0.174762 11.00000 0.03321 0.04809 = 0.04514 0.02769 0.00657 0.01444 AFIX 137 H01F 2 -0.175744 -0.024866 0.160816 11.00000 -1.50000 H01G 2 -0.169544 0.060385 0.140683 11.00000 -1.50000 H01H 2 -0.134228 0.074936 0.234936 11.00000 -1.50000 AFIX 0 C01E 1 -0.298864 -0.216564 0.254384 11.00000 0.03174 0.04145 = 0.06319 0.02865 0.00315 0.00570 AFIX 43 H01I 2 -0.358708 -0.256152 0.239571 11.00000 -1.20000 AFIX 0 C01F 1 -0.250339 -0.214318 0.191310 11.00000 0.04274 0.03936 = 0.04073 0.01628 -0.00432 0.00376 AFIX 43 H01J 2 -0.277296 -0.252461 0.133566 11.00000 -1.20000 AFIX 0 C01G 1 0.288458 -0.208320 0.230698 11.00000 0.04912 0.04185 = 0.04224 0.01562 0.00569 0.01958 AFIX 43 H01K 2 0.247761 -0.255046 0.236093 11.00000 -1.20000 AFIX 0 C01H 1 0.479276 0.619282 0.621264 11.00000 0.04799 0.04554 = 0.03375 0.01199 0.01447 0.01691 AFIX 23 H01L 2 0.477574 0.553830 0.593870 11.00000 -1.20000 H01M 2 0.493256 0.644055 0.580750 11.00000 -1.20000 AFIX 0 C01I 1 -0.258681 -0.159697 0.340494 11.00000 0.03735 0.04727 = 0.05387 0.02813 0.01361 0.01170 AFIX 43 H01N 2 -0.291180 -0.161592 0.383571 11.00000 -1.20000 AFIX 0 PART 1 O01J 4 0.409010 0.050551 0.432351 -21.00000 0.07912 0.04170 = 0.05151 0.01137 0.01136 0.02845 PART 0 C01K 1 0.357836 0.925859 0.664857 11.00000 0.04245 0.03975 = 0.05436 0.02322 0.00247 0.00241 AFIX 43 H01O 2 0.356595 0.983419 0.667297 11.00000 -1.20000 AFIX 0 C01L 1 0.320235 0.800264 0.941115 11.00000 0.04444 0.03399 = 0.04070 0.01125 0.01806 0.01157 AFIX 137 H01P 2 0.388801 0.818627 0.951148 11.00000 -1.50000 H01Q 2 0.299743 0.812108 0.994975 11.00000 -1.50000 H01R 2 0.292456 0.834676 0.915554 11.00000 -1.50000 AFIX 0 C01M 1 0.384618 -0.208614 0.231154 11.00000 0.04960 0.05198 = 0.04671 0.01759 0.00613 0.03091 AFIX 43 H01S 2 0.408245 -0.255112 0.238157 11.00000 -1.20000 AFIX 0 C01N 1 0.410590 -0.072340 0.212432 11.00000 0.03325 0.05347 = 0.04602 0.01651 0.00578 0.00915 AFIX 43 H01T 2 0.451726 -0.026429 0.206264 11.00000 -1.20000 AFIX 0 C01O 1 0.620673 0.876347 1.036907 11.00000 0.04918 0.04299 = 0.03580 0.01171 -0.00468 0.00593 AFIX 43 H01U 2 0.642669 0.883918 1.092268 11.00000 -1.20000 AFIX 0 C01P 1 -0.100329 0.112148 0.413308 11.00000 0.04541 0.03932 = 0.03579 0.01627 0.00900 0.01476 AFIX 43 H01V 2 -0.154351 0.072539 0.372838 11.00000 -1.20000 AFIX 0 C01Q 1 0.059330 0.231267 0.536256 11.00000 0.05042 0.03328 = 0.04095 0.01179 0.01313 0.00682 AFIX 43 H01W 2 0.112949 0.270906 0.577268 11.00000 -1.20000 AFIX 0 C01R 1 0.273125 0.565446 0.553279 11.00000 0.05322 0.03661 = 0.03606 0.01499 -0.00214 0.00758 C01S 1 0.465340 0.194089 0.554197 11.00000 0.03956 0.05145 = 0.05847 0.02118 0.00515 0.02498 AFIX 43 H01X 2 0.514360 0.171024 0.571092 11.00000 -1.20000 AFIX 0 C01U 1 -0.007444 -0.411525 -0.025448 11.00000 0.05759 0.03969 = 0.03590 0.00543 0.00306 0.01131 AFIX 43 H01Y 2 -0.035167 -0.465360 -0.075317 11.00000 -1.20000 AFIX 0 C01V 1 0.399846 0.138481 0.478915 11.00000 0.04051 0.03271 = 0.05058 0.00855 0.00970 0.01368 PART 2 AFIX 43 H01Z 2 0.405587 0.078668 0.445601 21.00000 -1.20000 AFIX 0 PART 0 C01W 1 0.556320 0.667621 0.702775 11.00000 0.03863 0.04928 = 0.03877 0.01556 0.01385 0.01120 AFIX 23 H01 2 0.577786 0.731838 0.715302 11.00000 -1.20000 H 2 0.610859 0.639258 0.693547 11.00000 -1.20000 AFIX 0 C01X 1 -0.027788 0.256732 0.536901 11.00000 0.06691 0.03231 = 0.04559 0.01094 0.01996 0.02082 AFIX 43 H0AA 2 -0.033160 0.313137 0.578989 11.00000 -1.20000 AFIX 0 C01Y 1 0.382412 0.643675 0.978145 11.00000 0.05702 0.06540 = 0.03749 0.02681 0.01496 0.02605 AFIX 137 H1AA 2 0.414188 0.593675 0.965602 11.00000 -1.50000 HA 2 0.345798 0.647016 1.022182 11.00000 -1.50000 HB 2 0.429232 0.700453 0.997977 11.00000 -1.50000 AFIX 0 C01Z 1 -0.080641 -0.135569 0.024801 11.00000 0.07236 0.04496 = 0.02720 0.01444 -0.00163 0.01162 AFIX 137 H2AA 2 -0.054478 -0.186816 0.021899 11.00000 -1.50000 HC 2 -0.087180 -0.135163 -0.030626 11.00000 -1.50000 HD 2 -0.142342 -0.141121 0.040880 11.00000 -1.50000 AFIX 0 C020 1 0.150426 0.703513 0.773866 11.00000 0.03740 0.06644 = 0.06553 0.03407 0.01502 0.02426 AFIX 137 H02A 2 0.186263 0.763188 0.784741 11.00000 -1.50000 H02B 2 0.097073 0.710365 0.803171 11.00000 -1.50000 H02C 2 0.127398 0.667395 0.712911 11.00000 -1.50000 AFIX 0 C021 1 0.375821 0.770792 0.587964 11.00000 0.08287 0.04502 = 0.04695 0.02155 0.02649 0.01467 AFIX 43 H021 2 0.386148 0.724396 0.537970 11.00000 -1.20000 AFIX 0 C022 1 0.684108 0.623388 0.847508 11.00000 0.03762 0.05024 = 0.06177 0.01844 0.00234 0.01377 AFIX 43 H022 2 0.713490 0.672510 0.838260 11.00000 -1.20000 AFIX 0 C023 1 0.445359 -0.141773 0.221492 11.00000 0.03346 0.05896 = 0.04787 0.01449 0.00331 0.01901 AFIX 43 H023 2 0.509573 -0.143240 0.221050 11.00000 -1.20000 AFIX 0 C024 1 0.080925 -0.361554 -0.019597 11.00000 0.05260 0.05363 = 0.03370 0.01338 0.01591 0.01749 AFIX 43 H024 2 0.113303 -0.381133 -0.065474 11.00000 -1.20000 AFIX 0 C025 1 0.283206 0.479201 0.493909 11.00000 0.07488 0.04093 = 0.04662 0.00995 -0.00909 0.01922 AFIX 43 H025 2 0.339842 0.460320 0.500097 11.00000 -1.20000 AFIX 0 C026 1 0.048198 0.197577 0.265890 11.00000 0.05042 0.03217 = 0.06774 0.01957 -0.00798 0.00993 AFIX 137 H02D 2 -0.008935 0.197932 0.289978 11.00000 -1.50000 H02E 2 0.054242 0.241104 0.242066 11.00000 -1.50000 H02F 2 0.102889 0.214235 0.310347 11.00000 -1.50000 AFIX 0 C027 1 0.217967 0.133622 0.172586 11.00000 0.03439 0.08181 = 0.09013 0.06567 0.01048 0.00963 AFIX 137 H02G 2 0.243035 0.162325 0.233509 11.00000 -1.50000 H02H 2 0.213801 0.180257 0.153447 11.00000 -1.50000 H02I 2 0.259674 0.096522 0.142382 11.00000 -1.50000 AFIX 0 C028 1 0.262796 0.448136 0.829098 11.00000 0.06997 0.03452 = 0.06933 0.02229 0.03271 0.01326 AFIX 137 H02J 2 0.267123 0.406707 0.771577 11.00000 -1.50000 H02K 2 0.204657 0.425370 0.843451 11.00000 -1.50000 H02L 2 0.316703 0.452466 0.869092 11.00000 -1.50000 AFIX 0 C029 1 -0.106256 0.198405 0.475166 11.00000 0.05132 0.04494 = 0.04753 0.02097 0.01657 0.02601 AFIX 43 H029 2 -0.164081 0.216637 0.474587 11.00000 -1.20000 AFIX 0 C02A 1 0.599293 0.474269 0.871223 11.00000 0.06229 0.04317 = 0.04655 0.01878 0.00152 0.02079 AFIX 43 H02M 2 0.570677 0.424069 0.879285 11.00000 -1.20000 AFIX 0 C02B 1 0.373840 0.856021 0.591719 11.00000 0.08352 0.05914 = 0.05420 0.03767 0.02667 0.01412 AFIX 43 H02N 2 0.383434 0.866723 0.544246 11.00000 -1.20000 AFIX 0 C02C 1 0.188036 0.592777 0.541222 11.00000 0.05383 0.04174 = 0.05204 0.01613 -0.01045 0.00870 AFIX 43 H02O 2 0.181238 0.650725 0.579022 11.00000 -1.20000 AFIX 0 C02D 1 0.739237 0.578542 0.879202 11.00000 0.04001 0.06009 = 0.08147 0.02585 -0.00756 0.01673 AFIX 43 H02P 2 0.805467 0.599619 0.893778 11.00000 -1.20000 AFIX 0 C02E 1 0.697393 0.503636 0.889304 11.00000 0.05738 0.05631 = 0.07112 0.02574 -0.00515 0.02768 AFIX 43 H02Q 2 0.735266 0.472445 0.908428 11.00000 -1.20000 AFIX 0 C02F 1 0.124523 0.485769 0.701606 11.00000 0.04934 0.05068 = 0.06391 0.00363 0.00328 -0.00595 AFIX 137 H02R 2 0.100524 0.511597 0.665322 11.00000 -1.50000 H02S 2 0.072976 0.463856 0.724056 11.00000 -1.50000 H02T 2 0.151859 0.435426 0.668473 11.00000 -1.50000 AFIX 0 C02G 1 0.137816 -0.074920 0.024392 11.00000 0.09029 0.10246 = 0.04806 0.05159 0.04097 0.06254 AFIX 137 H02U 2 0.205291 -0.056576 0.047503 11.00000 -1.50000 H02V 2 0.126252 -0.065810 -0.026588 11.00000 -1.50000 H02W 2 0.115119 -0.138850 0.010016 11.00000 -1.50000 AFIX 0 C02H 1 0.209193 0.422635 0.426549 11.00000 0.10563 0.04324 = 0.07027 0.00067 -0.03042 0.02593 AFIX 43 H02X 2 0.216209 0.365296 0.387560 11.00000 -1.20000 AFIX 0 C02I 1 0.113648 0.534272 0.473404 11.00000 0.07099 0.05739 = 0.07839 0.01757 -0.02228 0.01697 AFIX 43 H02Y 2 0.056470 0.552151 0.466771 11.00000 -1.20000 AFIX 0 C02J 1 0.124822 0.449048 0.415538 11.00000 0.09903 0.05453 = 0.08400 0.00533 -0.04845 0.01141 AFIX 43 H02Z 2 0.075505 0.409851 0.369443 11.00000 -1.20000 AFIX 0 PART 1 C02L 1 0.363061 -0.015772 0.452079 -21.00000 0.07912 0.04170 = 0.05151 0.01137 0.01136 0.02845 AFIX 137 H02 2 0.369476 -0.075145 0.411491 -21.00000 -1.50000 HE 2 0.296424 -0.014605 0.449306 -21.00000 -1.50000 HF 2 0.390953 -0.004231 0.509320 -21.00000 -1.50000 AFIX 0 PART 0 PART 2 O4 4 0.534134 0.335688 0.667369 21.00000 0.07912 0.04170 = 0.05151 0.01137 0.01136 0.02845 C5 1 0.607567 0.396881 0.659464 21.00000 0.07912 0.04170 = 0.05151 0.01137 0.01136 0.02845 AFIX 137 H5A 2 0.589577 0.402548 0.607440 21.00000 -1.50000 H5B 2 0.665047 0.374082 0.657229 21.00000 -1.50000 H5C 2 0.618625 0.456135 0.708281 21.00000 -1.50000 AFIX 0 PART 0 PART 1 CL1 3 0.719809 0.307976 0.625499 -21.00000 0.07043 0.26022 = 0.08885 0.01859 0.00448 0.00761 C1 1 0.767783 0.413380 0.675809 -21.00000 0.07043 0.26022 = 0.08885 0.01859 0.00448 0.00761 AFIX 23 H1A 2 0.724522 0.444637 0.710855 -21.00000 -1.20000 H1B 2 0.776991 0.437990 0.634413 -21.00000 -1.20000 AFIX 0 CL0A 3 0.875365 0.437284 0.740895 -21.00000 0.07043 0.26022 = 0.08885 0.01859 0.00448 0.00761 HKLF 4 REM dph3-80_a.res in P-1 REM wR2 = 0.1498, GooF = S = 1.025, Restrained GooF = 1.030 for all data REM R1 = 0.0542 for 9800 Fo > 4sig(Fo) and 0.0763 for all 12825 data REM 839 parameters refined using 4 restraints END WGHT 0.0791 6.7294 REM Highest difference peak 2.801, deepest hole -2.217, 1-sigma level 0.110 Q1 1 0.8860 0.3973 0.7608 11.00000 0.05 2.80 Q2 1 0.8809 0.4968 0.7389 11.00000 0.05 1.72 Q3 1 0.4467 -0.0018 0.4593 11.00000 0.05 1.22 Q4 1 0.4217 0.6266 0.7785 11.00000 0.05 1.16 Q5 1 0.0033 -0.0416 0.2041 11.00000 0.05 1.14 Q6 1 0.9273 0.5919 0.7868 11.00000 0.05 1.09 Q7 1 0.1397 0.0082 0.2312 11.00000 0.05 0.97 Q8 1 0.2820 0.5961 0.7597 11.00000 0.05 0.89 Q9 1 0.7916 0.3576 0.6655 11.00000 0.05 0.76 Q10 1 0.0567 -0.0325 0.3367 11.00000 0.05 0.67 Q11 1 0.2264 -0.2048 0.2433 11.00000 0.05 0.67 Q12 1 0.3714 0.6216 0.7212 11.00000 0.05 0.63 Q13 1 0.4223 0.6330 0.6612 11.00000 0.05 0.61 Q14 1 0.2995 0.7395 0.7758 11.00000 0.05 0.60 Q15 1 0.0690 -0.0781 0.2211 11.00000 0.05 0.59 Q16 1 0.0798 0.0376 0.2050 11.00000 0.05 0.55 Q17 1 0.5053 0.4189 0.7956 11.00000 0.05 0.54 Q18 1 0.8192 0.4160 0.6850 11.00000 0.05 0.54 Q19 1 0.3365 0.5631 0.7906 11.00000 0.05 0.50 Q20 1 0.1013 -0.1557 0.2621 11.00000 0.05 0.49 ; _shelx_res_checksum 21997 _shelx_hkl_file ; 0 0 2 5027.80 53.14 0 0 -2 5326.00 46.37 0 0 3 1168.29 32.26 0 0 -3 1193.62 27.71 0 0 4 1691.58 44.67 0 0 -4 1801.84 38.71 0 0 -5 2664.60 52.82 0 0 5 2627.23 62.99 0 0 6 107.94 16.39 0 0 -6 113.46 13.58 0 0 -7 1814.06 52.80 0 0 7 1742.94 64.16 0 0 8 38.21 13.31 0 0 -8 49.10 10.82 0 0 -9 2130.66 82.39 0 0 -9 2212.56 68.16 0 0 -10 6.39 6.39 0 0 -10 28.93 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73.91 12.19 0 12 -16 71.95 9.97 0 12 -16 55.58 10.65 0 12 -15 44.13 10.28 0 12 -15 43.14 10.00 0 12 -15 44.67 10.44 0 12 -15 56.79 9.58 0 12 -14 -1.71 7.22 0 12 -14 3.74 7.52 0 12 -14 9.85 7.96 0 12 -13 23.99 9.08 0 12 -13 12.47 7.81 0 12 -13 30.23 9.92 0 -12 13 26.59 9.57 0 -12 12 158.00 16.34 0 12 -12 158.04 15.77 0 12 -12 174.19 16.40 0 12 -11 29.13 8.59 0 12 -11 28.09 8.14 0 -12 11 28.86 9.35 0 -12 11 44.25 8.74 0 12 -10 32.31 9.21 0 -12 10 26.53 9.16 0 12 -10 28.05 8.00 0 -12 10 35.36 8.73 0 -12 9 20.51 7.07 0 -12 9 16.17 7.59 0 12 -9 13.32 6.25 0 12 -9 15.04 7.24 0 -12 8 29.85 8.13 0 -12 8 38.87 22.83 0 -12 8 33.07 9.11 0 12 -8 29.09 8.70 0 12 -8 46.12 9.19 0 12 -7 25.84 7.92 0 12 -7 28.07 8.11 0 -12 7 22.77 7.58 0 -12 7 21.23 8.23 0 -12 7 23.54 8.38 0 12 -6 8.98 6.74 0 12 -6 10.79 7.06 0 -12 6 3.79 6.74 0 -12 6 12.75 7.08 0 -12 5 62.28 11.53 0 -12 5 63.79 11.47 0 -12 5 52.07 28.57 0 12 -5 63.04 10.20 0 12 -4 21.12 7.31 0 -12 4 13.68 7.28 0 -12 4 18.46 8.48 0 -12 4 23.56 7.97 0 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0 -13 11 295.47 20.69 0 -13 11 318.06 20.64 0 -13 10 113.31 13.71 0 -13 10 103.90 13.61 0 13 -10 103.86 13.60 0 -13 10 109.01 12.78 0 13 -10 98.76 13.16 0 -13 9 194.62 15.62 0 -13 9 173.83 16.40 0 -13 9 209.48 17.55 0 13 -9 178.24 16.03 0 13 -9 167.36 15.91 0 13 -8 427.70 23.62 0 -13 8 424.94 23.77 0 -13 8 451.87 22.81 0 13 -8 434.90 23.19 0 13 -7 242.04 18.40 0 13 -7 225.96 17.29 0 -13 7 198.56 42.35 0 -13 7 184.60 18.49 0 -13 7 246.90 18.62 0 -13 6 32.04 10.37 0 13 -6 25.69 8.70 0 13 -6 31.40 8.41 0 -13 6 29.93 9.75 0 13 -5 179.75 15.82 0 -13 5 211.03 19.60 0 -13 5 184.30 16.30 0 13 -4 9.48 5.83 0 -13 4 5.15 6.64 0 -13 4 8.69 7.66 0 -13 4 0.38 7.28 0 -13 3 184.87 18.35 0 -13 3 184.78 17.14 0 -13 3 194.53 16.97 0 13 -3 214.62 16.71 0 -13 3 236.01 18.96 0 -13 2 31.93 10.19 0 13 -2 38.40 8.79 0 -13 2 35.60 9.28 0 -13 2 37.81 9.96 0 -13 2 42.50 10.76 0 -13 1 5.89 7.73 0 -13 1 0.72 7.14 0 13 -1 9.81 6.73 0 -13 1 1.89 6.40 0 -13 0 145.47 15.30 0 13 0 152.87 14.70 0 -13 0 155.69 15.78 0 -13 0 180.35 16.16 0 -13 -1 14.14 7.82 0 -13 -1 28.06 7.78 0 -13 -1 14.11 10.68 0 13 1 24.75 8.25 0 -13 -2 374.87 21.95 0 13 2 428.83 22.42 0 13 3 8.96 6.57 0 13 3 11.37 5.66 0 -13 -3 -1.17 6.83 0 13 4 161.48 14.04 0 -13 -4 153.33 13.94 0 -13 -4 130.01 16.91 0 13 4 145.25 12.84 0 13 5 10.44 5.50 0 13 5 0.74 5.37 0 -13 -5 13.55 6.52 0 -13 -5 -4.24 8.66 0 13 6 138.01 11.56 0 13 7 5.76 4.92 0 14 -19 4.88 4.38 0 -14 19 1.41 6.31 0 14 -19 9.58 5.36 0 14 -18 56.32 8.35 0 14 -18 43.47 8.40 0 -14 18 61.48 9.82 0 14 -17 3.16 6.65 0 -14 17 -14.95 6.98 0 14 -17 -0.68 7.26 0 14 -17 0.52 5.19 0 -14 16 118.23 13.89 0 14 -16 98.70 11.54 0 14 -16 112.78 13.31 0 14 -16 87.52 11.93 0 -14 15 2.16 7.67 0 14 -15 20.53 7.59 0 14 -15 8.70 7.79 0 14 -15 6.86 6.77 0 14 -14 24.24 9.45 0 14 -14 32.17 9.79 0 14 -14 30.09 7.99 0 -14 14 26.10 8.64 0 -14 13 -4.73 7.31 0 -14 13 2.63 6.68 0 14 -13 8.79 7.76 0 14 -13 5.83 7.39 0 -14 12 8.86 7.75 0 14 -12 4.96 7.68 0 14 -12 13.99 7.36 0 -14 12 13.43 7.06 0 -14 12 1.22 5.29 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8.33 6.90 0 -14 -2 7.88 6.79 0 14 3 16.26 6.90 0 14 4 6.23 5.85 0 14 5 1.59 5.37 0 14 6 30.58 6.40 0 -15 18 11.25 6.82 0 -15 18 21.38 7.23 0 15 -18 14.00 6.33 0 15 -18 26.77 6.14 0 -15 17 88.31 10.11 0 15 -17 85.71 10.88 0 -15 17 87.09 11.13 0 15 -17 72.74 9.67 0 15 -16 1.69 6.27 0 -15 16 10.08 7.31 0 15 -16 0.26 6.08 0 15 -16 4.85 5.54 0 -15 15 48.98 9.88 0 15 -15 46.65 9.62 0 15 -15 48.33 9.16 0 15 -15 43.45 9.89 0 15 -14 41.30 9.97 0 15 -14 42.28 9.91 0 15 -14 44.30 9.43 0 -15 14 42.78 9.63 0 -15 13 238.73 17.61 0 -15 13 259.95 19.18 0 15 -13 247.07 18.88 0 15 -13 227.27 17.23 0 -15 13 245.74 18.76 0 15 -12 117.41 13.68 0 -15 12 126.63 14.01 0 -15 12 121.41 13.88 0 -15 12 126.65 14.41 0 15 -12 145.43 15.30 0 15 -11 105.76 13.04 0 -15 11 104.22 14.27 0 15 -11 105.97 13.95 0 -15 11 98.32 13.02 0 -15 11 98.54 12.86 0 -15 10 176.10 16.51 0 15 -10 167.70 15.80 0 -15 10 185.04 17.51 0 15 -10 180.72 16.92 0 -15 10 180.90 15.74 0 -15 9 34.25 9.52 0 15 -9 26.70 9.34 0 -15 9 34.61 10.41 0 15 -9 21.47 8.53 0 15 -8 367.41 22.22 0 -15 8 389.10 24.51 0 15 -8 370.31 22.84 0 -15 8 363.35 22.88 0 -15 7 15.06 7.73 0 15 -7 5.91 6.81 0 -15 7 21.85 8.55 0 15 -7 8.50 8.01 0 15 -6 386.14 22.03 0 -15 6 411.90 25.13 0 15 -6 393.61 23.05 0 15 -5 -0.42 6.89 0 -15 5 5.67 8.62 0 15 -5 0.49 6.98 0 -15 5 -3.88 7.30 0 -15 4 510.08 27.39 0 -15 4 416.82 27.06 0 15 -4 496.10 24.49 0 15 -4 501.00 25.24 0 15 -3 53.76 10.45 0 -15 3 43.64 11.32 0 -15 3 50.61 10.17 0 -15 2 49.38 9.78 0 15 -2 58.25 10.04 0 -15 2 50.57 11.12 0 15 -1 194.30 15.61 0 -15 1 177.85 16.98 0 15 0 86.68 11.39 0 15 1 386.18 19.95 0 15 2 82.63 10.28 0 15 3 496.38 20.13 0 15 4 72.70 8.25 0 16 -17 67.94 9.04 0 16 -17 58.99 8.06 0 -16 17 86.86 9.90 0 -16 16 77.39 10.27 0 16 -16 58.66 9.57 0 16 -16 58.04 9.04 0 16 -15 128.96 12.66 0 16 -15 136.56 13.57 0 16 -15 124.26 11.69 0 -16 15 148.72 13.72 0 16 -14 19.07 7.93 0 -16 14 23.89 8.05 0 16 -14 13.73 7.58 0 16 -14 19.93 6.87 0 16 -13 98.68 12.68 0 16 -13 96.06 11.83 0 16 -13 110.12 12.80 0 -16 13 96.80 11.68 0 -16 13 105.58 13.12 0 -16 13 98.03 12.30 0 -16 12 16.85 7.73 0 -16 12 21.98 8.35 0 16 -12 23.47 7.43 0 -16 12 14.66 7.05 0 16 -12 23.51 8.59 0 -16 11 42.69 9.26 0 -16 11 44.17 10.31 0 16 -11 50.13 9.48 0 16 -11 49.05 10.39 0 -16 11 38.19 9.57 0 -16 10 106.19 13.85 0 -16 10 100.56 13.52 0 16 -10 88.31 11.71 0 16 -9 44.56 9.78 0 -16 9 57.94 12.13 0 16 -9 55.55 10.84 0 16 -8 143.43 15.05 0 16 -8 126.10 13.77 0 -16 8 143.45 15.58 0 16 -7 27.59 9.11 0 -16 7 40.58 9.95 0 16 -7 20.62 7.81 0 -16 6 147.86 16.42 0 16 -6 135.92 13.92 0 16 -6 154.03 15.20 0 -16 5 0.95 6.77 0 16 -5 -3.48 6.59 0 16 -5 7.75 7.21 0 16 -4 26.39 8.36 0 16 -4 25.73 8.34 0 -16 4 26.80 9.04 0 16 -3 -1.15 5.89 0 -16 3 -15.54 7.92 0 16 -3 3.81 6.80 0 -16 2 4.33 5.82 0 16 -2 4.95 6.40 0 16 -2 3.02 6.34 0 16 -1 13.13 6.85 0 16 -1 16.66 6.43 0 16 0 8.41 5.95 0 16 0 -1.04 5.29 0 16 1 8.09 5.49 0 16 1 28.53 6.60 0 16 2 11.85 4.77 0 16 2 6.23 5.20 0 17 -16 2.13 5.04 0 17 -16 -0.51 5.10 0 17 -15 -4.03 5.50 0 -17 15 3.28 5.45 0 17 -15 -15.21 4.77 0 17 -15 -5.67 5.48 0 -17 14 29.88 7.79 0 17 -14 30.80 6.56 0 17 -14 35.33 8.25 0 17 -14 35.55 7.72 0 17 -13 6.13 6.23 0 17 -13 9.78 6.87 0 -17 13 6.74 5.32 0 17 -13 -2.29 5.12 0 17 -12 32.93 7.83 0 17 -12 46.97 9.31 0 -17 12 39.39 9.25 0 17 -11 2.37 6.15 0 17 -11 -3.43 6.46 0 -17 11 6.11 6.47 0 17 -10 222.79 16.50 0 17 -10 201.02 15.26 0 -17 10 222.57 18.05 0 17 -9 4.49 6.25 0 -17 9 -2.93 6.06 0 17 -9 2.76 6.53 0 17 -8 127.91 12.83 0 17 -8 122.56 13.14 0 -17 8 122.05 14.06 0 17 -7 52.22 9.88 0 -17 7 44.76 9.91 0 17 -7 36.96 8.65 0 -17 6 67.65 11.15 0 17 -6 65.96 10.10 0 17 -6 79.87 11.40 0 17 -5 132.75 12.86 0 -17 5 130.86 13.69 0 17 -5 154.32 13.82 0 17 -4 38.68 8.03 0 -17 4 28.02 7.86 0 17 -4 33.96 8.19 0 -17 3 211.80 15.35 0 17 -3 230.37 14.91 0 17 -3 213.91 14.76 0 17 -2 -1.90 5.65 0 17 -2 0.27 5.06 0 17 -1 157.85 11.66 0 17 -1 124.87 10.98 0 17 0 24.88 5.79 0 17 0 32.48 5.88 0 18 -15 89.25 9.03 0 18 -14 2.92 5.15 0 18 -14 10.07 5.46 0 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-15 -5 6 11.29 4.95 -15 -5 5 0.46 5.77 -15 -5 5 2.13 3.84 -15 -5 5 2.92 6.29 -15 -5 4 26.49 7.30 -15 -5 4 15.70 7.44 -15 -5 3 10.18 5.16 -15 -5 3 1.84 6.56 -15 -6 9 76.95 7.73 -15 -6 8 3.97 4.10 -15 -6 7 201.10 12.06 -15 -6 6 3.65 4.33 -16 9 2 30.15 6.39 -16 9 2 24.12 6.61 -16 9 1 7.27 5.17 -16 9 1 -0.05 5.58 -16 9 0 33.26 5.84 -16 9 0 36.70 7.03 -16 9 0 38.83 7.35 -16 9 -1 51.24 7.31 -16 9 -1 54.85 8.27 -16 9 -1 40.92 7.34 -16 9 -2 42.93 6.22 -16 9 -2 28.27 6.86 -16 9 -2 45.48 7.21 -16 9 -3 10.27 4.75 -16 9 -3 4.80 4.91 -16 9 -3 14.04 5.83 -16 9 -4 0.41 3.95 -16 9 -4 -2.65 5.14 -16 8 4 40.40 7.36 -16 8 4 47.33 7.69 -16 8 3 114.22 10.51 -16 8 3 121.40 11.54 -16 8 2 10.90 4.66 -16 8 2 16.81 6.15 -16 8 2 3.31 6.38 -16 8 1 440.11 17.13 -16 8 1 384.79 17.59 -16 8 1 446.50 18.91 -16 8 1 430.38 19.64 -16 8 0 34.88 6.84 -16 8 0 40.85 7.49 -16 8 0 25.27 7.03 -16 8 -1 389.40 16.64 -16 8 -1 389.41 18.35 -16 8 -1 383.89 17.55 -16 8 -2 5.31 4.55 -16 8 -2 5.16 5.41 -16 8 -2 15.72 5.66 -16 8 -3 129.22 10.24 -16 8 -3 124.97 11.49 -16 8 -3 124.24 10.34 -16 8 -4 39.92 6.37 -16 8 -4 32.74 7.19 -16 8 -4 38.05 6.54 -16 8 -5 32.55 5.62 -16 8 -5 29.37 6.35 -16 7 5 -2.62 5.18 -16 7 5 8.80 5.93 -16 7 4 -6.73 4.49 -16 7 4 -8.53 5.83 -16 7 3 4.75 5.66 -16 7 3 3.96 6.09 -16 7 2 60.04 7.65 -16 7 2 71.72 8.71 -16 7 2 74.21 9.54 -16 7 2 72.38 10.01 -16 7 1 4.74 5.08 -16 7 1 3.60 4.75 -16 7 1 -0.63 5.41 -16 7 1 11.79 7.25 -16 7 0 5.88 5.66 -16 7 0 11.17 6.43 -16 7 0 16.14 6.39 -16 7 -1 1.26 4.73 -16 7 -1 3.75 6.06 -16 7 -1 -1.60 5.10 -16 7 -2 -6.02 5.51 -16 7 -2 -0.06 5.78 -16 7 -2 1.51 5.15 -16 7 -3 -1.22 4.80 -16 7 -3 -2.96 5.60 -16 7 -3 -0.55 4.43 -16 7 -4 2.01 4.56 -16 7 -4 6.97 5.89 -16 7 -4 1.30 4.97 -16 7 -5 3.85 4.17 -16 7 -5 5.28 5.05 -16 7 -5 5.48 4.37 -16 6 6 6.85 4.14 -16 6 6 3.72 4.79 -16 6 6 -4.72 5.63 -16 6 5 59.22 7.45 -16 6 5 49.76 7.16 -16 6 5 62.08 8.38 -16 6 5 61.26 9.12 -16 6 4 -0.24 5.33 -16 6 4 0.45 4.16 -16 6 4 9.01 5.94 -16 6 4 5.31 6.43 -16 6 3 44.60 7.51 -16 6 3 35.03 6.70 -16 6 3 40.53 8.27 -16 6 3 39.66 8.57 -16 6 2 101.68 9.87 -16 6 2 92.19 10.55 -16 6 2 92.55 11.48 -16 6 1 16.93 6.17 -16 6 1 17.95 6.65 -16 6 1 11.74 6.60 -16 6 0 21.63 6.07 -16 6 0 35.82 7.99 -16 6 -1 79.93 9.25 -16 6 -1 68.68 9.60 -16 6 -1 68.71 9.20 -16 6 -2 80.58 8.93 -16 6 -2 71.83 9.54 -16 6 -2 77.32 9.34 -16 6 -3 48.21 7.07 -16 6 -3 42.44 8.00 -16 6 -3 44.14 7.72 -16 6 -4 76.91 8.20 -16 6 -4 69.93 9.19 -16 6 -4 62.07 8.00 -16 6 -5 -7.57 4.41 -16 6 -5 -0.73 4.31 -16 5 7 -3.82 4.48 -16 5 7 5.69 4.87 -16 5 6 104.26 9.46 -16 5 6 106.25 9.64 -16 5 6 117.98 10.69 -16 5 6 121.04 11.24 -16 5 5 6.32 5.08 -16 5 5 8.38 4.84 -16 5 5 11.21 6.12 -16 5 5 6.03 6.08 -16 5 4 81.82 9.44 -16 5 4 64.08 8.18 -16 5 4 76.94 10.01 -16 5 4 85.71 10.87 -16 5 3 18.43 6.28 -16 5 3 23.79 5.41 -16 5 3 26.06 7.59 -16 5 3 17.05 7.59 -16 5 2 27.93 6.54 -16 5 2 36.53 8.22 -16 5 1 147.53 11.76 -16 5 1 139.62 11.95 -16 5 1 135.27 12.18 -16 5 0 39.14 7.46 -16 5 0 32.15 7.24 -16 5 0 30.12 7.40 -16 5 -1 73.30 8.76 -16 5 -1 79.56 10.14 -16 5 -1 68.84 9.41 -16 5 -1 76.00 7.99 -16 5 -2 16.32 5.64 -16 5 -2 14.24 6.03 -16 5 -2 8.93 5.80 -16 5 -2 2.29 2.64 -16 5 -3 25.60 5.75 -16 5 -3 26.61 7.23 -16 5 -3 23.82 6.17 -16 5 -3 26.34 5.81 -16 5 -4 1.63 4.19 -16 5 -4 -0.05 5.01 -16 5 -4 -0.32 4.81 -16 5 -5 50.34 7.54 -16 5 -5 29.84 6.12 -16 4 8 -8.19 4.41 -16 4 7 1.15 4.38 -16 4 7 -1.07 4.81 -16 4 7 -1.67 5.33 -16 4 6 5.65 4.87 -16 4 6 -0.72 4.89 -16 4 6 12.03 5.90 -16 4 6 -5.93 6.39 -16 4 5 -2.50 5.27 -16 4 5 -5.57 4.69 -16 4 5 2.09 5.48 -16 4 4 -13.64 5.82 -16 4 4 -9.30 5.95 -16 4 3 -1.17 5.34 -16 4 3 2.92 3.99 -16 4 3 -5.47 6.01 -16 4 2 -1.54 5.41 -16 4 2 -3.23 5.91 -16 4 1 -5.59 5.27 -16 4 1 -5.33 6.02 -16 4 1 -7.43 4.26 -16 4 0 -0.93 5.00 -16 4 0 5.69 6.18 -16 4 0 -3.32 6.10 -16 4 0 1.11 2.73 -16 4 -1 3.22 4.46 -16 4 -1 -6.74 5.90 -16 4 -1 2.40 5.50 -16 4 -1 -7.96 4.40 -16 4 -2 107.76 9.28 -16 4 -2 82.52 10.10 -16 4 -2 74.35 9.28 -16 4 -2 91.34 9.67 -16 4 -3 14.79 4.72 -16 4 -3 -0.83 4.83 -16 4 -3 6.96 5.57 -16 4 -3 6.25 4.81 -16 4 -4 32.71 5.43 -16 4 -4 27.86 6.77 -16 4 -4 32.41 6.37 -16 4 -5 16.38 5.41 -16 4 -5 11.47 4.89 -16 3 8 135.65 9.90 -16 3 8 123.99 9.88 -16 3 7 31.31 6.43 -16 3 7 30.11 6.69 -16 3 7 25.68 6.58 -16 3 6 184.52 12.40 -16 3 6 160.42 11.96 -16 3 6 165.47 12.23 -16 3 5 32.44 7.10 -16 3 5 32.53 6.69 -16 3 5 32.26 6.94 -16 3 4 6.51 5.75 -16 3 4 7.31 4.88 -16 3 4 10.60 6.46 -16 3 3 109.33 10.66 -16 3 3 87.39 8.89 -16 3 3 104.36 10.81 -16 3 3 101.18 9.96 -16 3 2 5.88 5.09 -16 3 2 -3.69 5.95 -16 3 2 -3.66 4.14 -16 3 1 183.10 12.63 -16 3 1 176.97 12.71 -16 3 1 177.43 13.22 -16 3 1 172.52 13.49 -16 3 0 -3.52 5.30 -16 3 0 -7.43 6.12 -16 3 0 -0.71 5.43 -16 3 0 -18.46 6.03 -16 3 -1 213.80 12.98 -16 3 -1 224.31 14.44 -16 3 -1 201.40 13.53 -16 3 -1 205.80 14.30 -16 3 -2 -6.34 4.53 -16 3 -2 6.04 5.76 -16 3 -2 0.01 5.01 -16 3 -2 -0.37 4.30 -16 3 -3 192.49 10.89 -16 3 -3 209.72 13.59 -16 3 -3 211.89 12.99 -16 3 -3 220.82 14.46 -16 3 -4 10.96 5.44 -16 3 -4 4.30 4.41 -16 2 9 13.57 4.49 -16 2 9 2.23 3.90 -16 2 8 80.45 8.31 -16 2 8 72.50 8.39 -16 2 7 22.38 5.63 -16 2 7 10.66 5.39 -16 2 6 139.65 11.08 -16 2 6 129.23 11.21 -16 2 6 158.23 11.72 -16 2 5 -1.04 4.62 -16 2 5 -1.80 4.94 -16 2 5 -12.98 5.74 -16 2 4 3.86 5.28 -16 2 4 3.09 4.42 -16 2 4 13.24 6.18 -16 2 4 5.80 4.51 -16 2 3 8.48 5.60 -16 2 3 -3.59 4.41 -16 2 3 8.12 5.65 -16 2 3 -2.07 4.25 -16 2 2 3.29 5.25 -16 2 2 8.46 5.73 -16 2 2 8.69 5.40 -16 2 1 15.74 5.90 -16 2 1 23.62 6.52 -16 2 1 6.44 5.61 -16 2 0 1.74 4.59 -16 2 0 0.58 5.78 -16 2 0 -6.48 4.68 -16 2 -1 39.81 6.09 -16 2 -1 21.43 6.36 -16 2 -1 32.59 6.85 -16 2 -2 -4.58 4.12 -16 2 -2 -8.90 5.18 -16 2 -2 4.37 4.79 -16 2 -2 7.03 4.98 -16 2 -3 25.12 5.68 -16 2 -3 22.67 5.86 -16 2 -4 6.97 4.58 -16 2 -4 5.25 4.28 -16 1 9 133.40 9.51 -16 1 9 127.30 9.86 -16 1 8 9.45 4.77 -16 1 8 0.24 5.24 -16 1 7 111.73 9.77 -16 1 7 90.18 9.33 -16 1 6 23.11 5.93 -16 1 6 25.38 6.62 -16 1 5 100.03 9.73 -16 1 5 88.14 9.35 -16 1 4 19.47 6.19 -16 1 4 14.00 5.24 -16 1 4 17.64 5.79 -16 1 4 14.73 4.62 -16 1 3 107.08 10.37 -16 1 3 107.83 10.30 -16 1 3 103.88 10.73 -16 1 2 2.72 4.47 -16 1 2 -3.76 5.18 -16 1 2 -11.38 4.92 -16 1 1 40.61 6.57 -16 1 1 36.01 7.14 -16 1 1 51.80 8.53 -16 1 0 98.38 8.33 -16 1 0 84.88 9.10 -16 1 0 95.54 9.21 -16 1 0 90.14 10.12 -16 1 -1 135.59 10.68 -16 1 -1 132.97 10.39 -16 1 -1 139.95 12.29 -16 1 -2 89.56 9.04 -16 1 -2 92.18 8.61 -16 1 -2 106.36 10.92 -16 1 -3 75.49 7.91 -16 1 -3 66.92 7.34 -16 0 9 85.88 8.53 -16 0 9 74.93 8.29 -16 0 8 243.81 13.38 -16 0 8 231.94 13.40 -16 0 7 74.31 8.58 -16 0 7 61.79 8.18 -16 0 6 77.72 8.64 -16 0 6 74.83 8.59 -16 0 5 2.28 4.79 -16 0 5 4.18 4.97 -16 0 4 -4.15 5.73 -16 0 4 7.59 4.51 -16 0 4 -5.10 5.23 -16 0 3 24.25 5.32 -16 0 3 10.59 5.59 -16 0 2 -6.82 4.34 -16 0 2 -5.26 3.89 -16 0 2 -3.15 5.15 -16 0 1 86.98 7.90 -16 0 1 79.84 8.33 -16 0 1 72.76 9.49 -16 0 0 43.46 6.45 -16 0 0 35.38 7.33 -16 0 -1 72.52 7.85 -16 0 -1 78.26 9.21 -16 -1 9 0.48 4.34 -16 -1 9 1.76 4.41 -16 -1 8 7.20 5.17 -16 -1 8 0.87 4.54 -16 -1 7 24.46 5.01 -16 -1 7 32.54 6.45 -16 -1 6 11.11 4.98 -16 -1 6 -0.26 4.26 -16 -1 5 10.51 4.87 -16 -1 5 17.08 5.34 -16 -1 4 8.65 5.25 -16 -1 4 19.17 4.79 -16 -1 4 17.29 7.13 -16 -1 4 9.45 5.39 -16 -1 3 -9.99 4.63 -16 -1 3 0.29 4.59 -16 -1 2 62.61 9.09 -16 -1 0 36.14 6.97 -16 -2 9 39.82 5.84 -16 -2 8 6.68 4.33 -16 -2 8 19.49 5.21 -16 -2 7 103.57 9.05 -16 -2 7 88.88 8.68 -16 -2 6 32.94 5.51 -16 -2 6 37.09 7.37 -16 -2 5 96.78 8.22 -16 -2 5 66.19 7.58 -16 -2 5 78.80 10.36 -16 -2 4 -17.22 7.75 -16 -2 3 5.10 5.94 -16 -2 2 70.54 8.77 -16 -2 2 38.19 7.43 -16 -3 8 58.08 7.09 -16 -3 7 -10.94 5.02 -16 -3 6 36.70 5.94 -17 6 1 1.92 3.92 -17 6 1 0.27 4.55 -17 6 0 30.30 5.61 -17 6 0 20.93 5.53 -17 5 3 34.07 6.06 -17 5 2 -2.18 4.32 -17 5 2 7.00 4.83 -17 5 1 35.73 6.12 -17 5 1 29.05 5.94 -17 5 0 7.45 4.07 -17 5 0 3.37 4.63 -17 5 -1 90.49 8.70 -17 4 4 41.37 6.31 -17 4 3 2.11 4.16 -17 4 2 34.72 5.79 -17 4 2 29.44 5.82 -17 4 1 32.27 5.77 -17 4 1 24.66 5.81 -17 4 0 32.24 5.29 -17 4 0 29.49 6.08 -17 3 5 15.63 4.70 -17 3 4 38.58 6.30 -17 3 3 -8.09 4.59 -17 3 2 16.36 4.85 -17 3 1 27.40 5.28 -17 3 1 8.87 4.69 -17 2 5 8.28 4.35 -17 2 4 72.60 7.42 -17 2 3 -5.42 4.04 -17 2 2 14.93 4.58 0 0 0 0.00 0.00 TITL DPH3-80 in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 14.406169 16.394865 17.356643 114.6996 95.8212 99.3237 ZERR 3.00 0.000324 0.000536 0.000469 0.0029 0.0020 0.0023 LATT 1 SFAC C H O P Ru UNIT 180.00 120.00 3.00 12.00 6.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 1874 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.877 _oxdiff_exptl_absorpt_empirical_full_min 0.634