#------------------------------------------------------------------------------ #$Date: 2026-05-07 23:59:01 +0100 (Thu, 07 May 2026) $ #$Revision: 305893 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/09/7720996.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7720996 loop_ _publ_author_name 'Bera, Jitendra K.' 'Yadav, Sudhir' 'Chourasia, Vishal' 'Ranjan, Prabodh' 'De, Subhabrata' 'Saptal, Vitthal Bhimrao' _publ_section_title ; Cooperative Ruthenium Catalyst for Deaminative Coupling of Primary Amines to Symmetrical Secondary Amines ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00770H _journal_year 2026 _chemical_formula_moiety 'C53 H49 N4 O P2 Ru, Cl' _chemical_formula_sum 'C53 H49 Cl N4 O P2 Ru' _chemical_formula_weight 956.42 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2023-04-05 _audit_creation_method ; Olex2 1.5 (compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410) ; _audit_update_record ; 2023-04-27 deposited with the CCDC. 2026-05-05 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 103.724(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.1059(9) _cell_length_b 15.2451(7) _cell_length_c 21.8945(11) _cell_measurement_reflns_used 8553 _cell_measurement_temperature 100 _cell_measurement_theta_max 24.049 _cell_measurement_theta_min 2.233 _cell_volume 5222.4(5) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART APEX2 area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0905 _diffrn_reflns_av_unetI/netI 0.0961 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 41318 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.049 _diffrn_reflns_theta_max 25.049 _diffrn_reflns_theta_min 2.604 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 0.451 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6219 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1205 before and 0.0617 after correction. The Ratio of minimum to maximum transmission is 0.8340. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.216 _exptl_crystal_description block _exptl_crystal_F_000 1976 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.19 _refine_diff_density_max 0.609 _refine_diff_density_min -0.445 _refine_diff_density_rms 0.090 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 590 _refine_ls_number_reflns 9228 _refine_ls_number_restraints 25 _refine_ls_restrained_S_all 1.033 _refine_ls_R_factor_all 0.1062 _refine_ls_R_factor_gt 0.0575 _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^)+(0.0521P)^2^+4.1214P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1135 _refine_ls_wR_factor_ref 0.1283 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5834 _reflns_number_total 9228 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00770h2.cif _cod_data_source_block 3 _cod_database_code 7720996 _shelx_shelxl_version_number 2019/1 _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. ; _shelx_estimated_absorpt_t_max 0.919 _shelx_estimated_absorpt_t_min 0.911 _exptl_absorpt_special_details SADABS _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances H13C-C13 0.95 with sigma of 0.02 C11-C12 \\sim C11-C12A with sigma of 0.02 C12-C15 \\sim C12A-C15A with sigma of 0.02 C12-C14 \\sim C12A-C14A with sigma of 0.02 C15-C14 \\sim C15A-C14A with sigma of 0.04 C11-C15 \\sim C11-C15A with sigma of 0.04 C11-C14 \\sim C11-C14A with sigma of 0.04 3. Uiso/Uaniso restraints and constraints Uanis(C11) = Uanis(C12A) = Uanis(C15A) = Uanis(C14A) 4. Rigid body (RIGU) restrains C11, C12, C14A, C15, C13 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Sof(C12A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C14A)=Sof(H14D)= Sof(H14E)=Sof(H14F)=1-FVAR(1) Sof(C12)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C14)=Sof(H14A)=Sof(H14B)= Sof(H14C)=FVAR(1) 6.a Aromatic/amide H refined with riding coordinates: C47(H47), C31(H31), C35(H35), C1(H1), C10(H10), C3(H3), C41(H41), C37(H37), C7(H7), C53(H53), C45(H45), C32(H32), C19(H19), C43(H43), C34(H34), C44(H44), C29(H29), C22(H22), C49(H49), C25(H25), C46(H46), C21(H21), C2(H2), C6(H6), C33(H33), C23(H23), C27(H27), C28(H28), C20(H20), C26(H26), C51(H51), C52(H52), C50(H50), C38(H38), C40(H40), C39(H39) 6.b Idealised Me refined as rotating group: C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C15A(H15D,H15E, H15F), C14A(H14D,H14E,H14F) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 4_a.res in P2(1)/n 3.res created by SHELXL-2019/1 at 16:53:34 on 05-Apr-2023 REM Old TITL 22augc_0m_a.res in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.195, Rweak 0.026, Alpha 0.047 REM 0.357 for 429 systematic absences, Orientation as input REM Formula found by SHELXT: C54 Cl4 N4 O4 P Ru REM 4_a.res in P2(1)/n REM wR2 = 0.2197, GooF = S = 1.033, Restrained GooF = 1.033 for all data REM 617 parameters refined using 0 restraints REM Highest difference peak 2.032, deepest hole -1.266, 1-sigma level 0.137 REM wR2 = 0.2182, GooF = S = 1.035, Restrained GooF = 1.035 for all data REM 621 parameters refined using 0 restraints REM Highest difference peak 2.042, deepest hole -1.280, 1-sigma level 0.136 REM Instructions for potential hydrogen bonds REM Highest difference peak 2.038, deepest hole -1.279, 1-sigma level 0.136 CELL 0.71073 16.1059 15.2451 21.8945 90 103.724 90 ZERR 4 0.0009 0.0007 0.0011 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Cl N O P Ru UNIT 212 196 4 16 4 8 4 SADI C11 C12 C11 C12A SADI C12 C15 C12A C15A SADI C12 C14 C12A C14A SADI 0.04 C15 C14 C15A C14A SADI 0.04 C11 C15 C11 C15A SADI 0.04 C11 C14 C11 C14A RIGU C11 C12 C14A C15 C13 EADP C11 C12A C15A C14A DFIX 0.95 H13c C13 L.S. 80 PLAN 30 SIZE 0.19 0.2 0.21 TEMP -173.15 CONF GRID HTAB MORE -1 BOND $H ABIN fmap 2 acta MERG 2 OMIT -2 50.1 OMIT 7 3 1 REM REM REM WGHT 0.052100 4.121400 FVAR 0.19514 0.84207 RU1 7 0.670572 0.330883 0.291401 11.00000 0.02374 0.02235 = 0.01896 0.00338 0.00877 0.00235 P1 6 0.591122 0.325381 0.186000 11.00000 0.02709 0.02717 = 0.01947 0.00347 0.00687 0.00119 P2 6 0.766698 0.332250 0.390462 11.00000 0.02600 0.03850 = 0.02032 0.00189 0.00622 0.01008 CL1 3 0.264127 0.258383 0.378332 11.00000 0.03736 0.08267 = 0.04577 -0.01446 0.02249 -0.00189 O1 5 0.784592 0.465862 0.255398 11.00000 0.04420 0.03574 = 0.04085 -0.00065 0.02099 -0.00964 N2 4 0.572356 0.413016 0.317867 11.00000 0.03008 0.02078 = 0.01958 -0.00066 0.00914 0.00458 N1 4 0.630742 0.544046 0.296233 11.00000 0.03037 0.02399 = 0.02789 0.00381 0.00399 0.00007 N3 4 0.586923 0.240630 0.322250 11.00000 0.03487 0.02172 = 0.02619 0.00327 0.01737 0.00261 C8 1 0.507922 0.369252 0.332603 11.00000 0.02634 0.03113 = 0.01855 -0.00009 0.00542 0.00329 C9 1 0.516385 0.274381 0.334980 11.00000 0.03186 0.02269 = 0.02130 0.00199 0.01087 0.00270 N4 4 0.581644 0.152749 0.329746 11.00000 0.04901 0.02130 = 0.04605 0.00503 0.03112 0.00367 C4 1 0.497603 0.547876 0.329589 11.00000 0.03444 0.03640 = 0.03021 -0.00090 0.00955 0.01032 C18 1 0.650988 0.328739 0.123959 11.00000 0.03718 0.02343 = 0.02261 -0.00174 0.00945 0.00126 C30 1 0.519144 0.418898 0.166116 11.00000 0.03545 0.02955 = 0.01855 0.00334 0.00469 0.00383 C5 1 0.566925 0.503121 0.314534 11.00000 0.03524 0.02496 = 0.01499 -0.00122 0.00520 0.00241 C48 1 0.756818 0.430783 0.436426 11.00000 0.02351 0.06096 = 0.01906 -0.00859 0.00083 0.01227 C47 1 0.910952 0.309352 0.339829 11.00000 0.02927 0.02967 = 0.02828 -0.00616 0.00597 -0.00004 AFIX 43 H47 2 0.871855 0.289851 0.302712 11.00000 -1.20000 AFIX 0 C31 1 0.441489 0.421653 0.184598 11.00000 0.03638 0.03602 = 0.02729 0.00240 0.00623 0.00103 AFIX 43 H31 2 0.422761 0.371291 0.203099 11.00000 -1.20000 AFIX 0 C36 1 0.765364 0.238558 0.442231 11.00000 0.03759 0.05433 = 0.01945 0.01077 0.01298 0.02120 C35 1 0.544919 0.494494 0.141541 11.00000 0.02942 0.04200 = 0.03679 0.00025 0.00127 0.00382 AFIX 43 H35 2 0.597865 0.495038 0.129544 11.00000 -1.20000 AFIX 0 C1 1 0.628498 0.629906 0.293309 11.00000 0.03793 0.02697 = 0.03442 0.00347 0.00138 0.00054 AFIX 43 H1 2 0.673576 0.659353 0.280571 11.00000 -1.20000 AFIX 0 C10 1 0.464871 0.208750 0.349953 11.00000 0.03755 0.03474 = 0.04009 -0.00233 0.02626 -0.00294 AFIX 43 H10 2 0.411282 0.215825 0.360396 11.00000 -1.20000 AFIX 0 C24 1 0.525666 0.228109 0.161824 11.00000 0.03089 0.03663 = 0.01899 -0.00110 0.01003 -0.00319 C17 1 0.737516 0.415246 0.268568 11.00000 0.03577 0.03245 = 0.02124 -0.00415 0.00773 0.00783 C11 1 0.506938 0.132219 0.346588 11.00000 0.05415 0.02916 = 0.04876 0.00406 0.03626 -0.00259 C3 1 0.498404 0.641027 0.325783 11.00000 0.04866 0.02625 = 0.04606 -0.00346 0.01399 0.00817 AFIX 43 H3 2 0.453685 0.674596 0.335731 11.00000 -1.20000 AFIX 0 C42 1 0.880490 0.338356 0.390452 11.00000 0.02407 0.03580 = 0.02827 0.00026 0.00509 0.00692 C41 1 0.833403 0.180965 0.457369 11.00000 0.04061 0.05288 = 0.03985 0.01483 0.01832 0.01762 AFIX 43 H41 2 0.882853 0.191443 0.441903 11.00000 -1.20000 AFIX 0 C37 1 0.692991 0.220944 0.464710 11.00000 0.05336 0.05826 = 0.03464 0.02060 0.02417 0.03275 AFIX 43 H37 2 0.644428 0.258143 0.453503 11.00000 -1.20000 AFIX 0 C7 1 0.435762 0.410676 0.346145 11.00000 0.02735 0.03216 = 0.03178 0.00298 0.01347 0.00062 AFIX 43 H7 2 0.391005 0.376877 0.355824 11.00000 -1.20000 AFIX 0 C53 1 0.778859 0.510471 0.413371 11.00000 0.04673 0.04449 = 0.02903 -0.01229 -0.00383 0.00869 AFIX 43 H53 2 0.797084 0.510859 0.375163 11.00000 -1.20000 AFIX 0 C45 1 1.055149 0.336581 0.396359 11.00000 0.02625 0.04072 = 0.04844 0.00560 0.01026 0.00904 AFIX 43 H45 2 1.114743 0.335976 0.398461 11.00000 -1.20000 AFIX 0 C32 1 0.391511 0.497300 0.176163 11.00000 0.03150 0.05474 = 0.02728 -0.00474 0.00241 0.01048 AFIX 43 H32 2 0.338473 0.497769 0.188027 11.00000 -1.20000 AFIX 0 C19 1 0.739683 0.326079 0.138354 11.00000 0.03427 0.02574 = 0.02852 0.00387 0.01177 -0.00048 AFIX 43 H19 2 0.771088 0.322951 0.180906 11.00000 -1.20000 AFIX 0 C43 1 0.938734 0.366841 0.443784 11.00000 0.03295 0.05271 = 0.02862 -0.00313 0.00448 0.00850 AFIX 43 H43 2 0.918760 0.387522 0.478659 11.00000 -1.20000 AFIX 0 C34 1 0.495163 0.570055 0.133897 11.00000 0.04969 0.03548 = 0.04662 0.00852 0.00808 0.00876 AFIX 43 H34 2 0.514401 0.621362 0.116823 11.00000 -1.20000 AFIX 0 C44 1 1.025103 0.365730 0.447177 11.00000 0.03142 0.05604 = 0.04007 0.00416 -0.00195 0.00845 AFIX 43 H44 2 1.064236 0.384946 0.484365 11.00000 -1.20000 AFIX 0 C29 1 0.441181 0.231263 0.127586 11.00000 0.04565 0.04328 = 0.02748 -0.00536 0.00246 -0.00036 AFIX 43 H29 2 0.413830 0.286299 0.117141 11.00000 -1.20000 AFIX 0 C22 1 0.650435 0.332804 0.014435 11.00000 0.07218 0.04610 = 0.01716 0.00431 0.01522 0.00332 AFIX 43 H22 2 0.619754 0.334025 -0.028352 11.00000 -1.20000 AFIX 0 C49 1 0.728367 0.431665 0.491174 11.00000 0.03104 0.06599 = 0.03826 -0.00491 0.00221 0.00964 AFIX 43 H49 2 0.711618 0.378856 0.507932 11.00000 -1.20000 AFIX 0 C25 1 0.564712 0.147395 0.173755 11.00000 0.02669 0.04153 = 0.05333 -0.00309 0.00430 -0.00107 AFIX 43 H25 2 0.622946 0.144110 0.195987 11.00000 -1.20000 AFIX 0 C46 1 0.997753 0.308536 0.342849 11.00000 0.03455 0.03231 = 0.04441 -0.00342 0.01965 0.00275 AFIX 43 H46 2 1.017832 0.288537 0.307846 11.00000 -1.20000 AFIX 0 C21 1 0.737659 0.331731 0.029045 11.00000 0.06260 0.03273 = 0.03777 0.00347 0.02888 -0.00280 AFIX 43 H21 2 0.767395 0.333582 -0.003574 11.00000 -1.20000 AFIX 0 C2 1 0.563103 0.680850 0.307971 11.00000 0.05553 0.02038 = 0.03560 0.00439 -0.00109 0.00515 AFIX 43 H2 2 0.564716 0.742997 0.305286 11.00000 -1.20000 AFIX 0 C6 1 0.431675 0.499110 0.345061 11.00000 0.03437 0.03966 = 0.04020 -0.00047 0.01439 0.01401 AFIX 43 H6 2 0.384250 0.528232 0.354755 11.00000 -1.20000 AFIX 0 C33 1 0.418631 0.570956 0.150824 11.00000 0.05279 0.03580 = 0.03272 0.00845 0.00236 0.01874 AFIX 43 H33 2 0.384475 0.622476 0.145014 11.00000 -1.20000 AFIX 0 C23 1 0.606313 0.332121 0.061694 11.00000 0.04574 0.04928 = 0.02814 0.00051 0.00702 0.00273 AFIX 43 H23 2 0.545622 0.333969 0.051328 11.00000 -1.20000 AFIX 0 C27 1 0.436390 0.073843 0.123214 11.00000 0.05110 0.03522 = 0.05455 -0.01347 0.01824 -0.01014 AFIX 43 H27 2 0.405176 0.021055 0.111926 11.00000 -1.20000 AFIX 0 C28 1 0.396659 0.154077 0.108610 11.00000 0.04289 0.05595 = 0.04436 -0.01509 0.00728 -0.00655 AFIX 43 H28 2 0.338761 0.156444 0.085538 11.00000 -1.20000 AFIX 0 C20 1 0.782150 0.328027 0.090059 11.00000 0.04003 0.03602 = 0.03824 0.00462 0.01913 -0.00102 AFIX 43 H20 2 0.842843 0.326758 0.099772 11.00000 -1.20000 AFIX 0 C26 1 0.519805 0.070804 0.153612 11.00000 0.04017 0.03009 = 0.07071 -0.00638 0.00775 0.00152 AFIX 43 H26 2 0.548011 0.015762 0.161281 11.00000 -1.20000 AFIX 0 C51 1 0.747048 0.589249 0.497789 11.00000 0.02878 0.06292 = 0.05452 -0.01830 -0.00419 0.01499 AFIX 43 H51 2 0.743125 0.643319 0.518491 11.00000 -1.20000 AFIX 0 C16 1 0.654674 0.098747 0.327637 11.00000 0.07347 0.02933 = 0.08002 0.00996 0.06071 0.01163 AFIX 137 H16A 2 0.694849 0.132542 0.309638 11.00000 -1.50000 H16B 2 0.635663 0.046986 0.301516 11.00000 -1.50000 H16C 2 0.683025 0.080097 0.370326 11.00000 -1.50000 AFIX 0 C52 1 0.775151 0.588173 0.443879 11.00000 0.04666 0.04898 = 0.04039 -0.01481 -0.00350 0.01264 AFIX 43 H52 2 0.792126 0.641160 0.427494 11.00000 -1.20000 AFIX 0 C50 1 0.724633 0.513534 0.522079 11.00000 0.03558 0.07653 = 0.03242 -0.02190 0.00602 0.01794 AFIX 43 H50 2 0.706186 0.514950 0.560186 11.00000 -1.20000 AFIX 0 C38 1 0.691889 0.149674 0.503134 11.00000 0.06073 0.07929 = 0.05713 0.03814 0.03773 0.03198 AFIX 43 H38 2 0.643232 0.139383 0.519588 11.00000 -1.20000 AFIX 0 PART 1 C12 1 0.483107 0.038750 0.362121 21.00000 0.08480 0.03141 = 0.05976 0.00589 0.04842 -0.00421 PART 0 C40 1 0.830688 0.108527 0.494563 11.00000 0.05762 0.05726 = 0.05444 0.02412 0.01962 0.02733 AFIX 43 H40 2 0.877783 0.069227 0.503907 11.00000 -1.20000 AFIX 0 C39 1 0.760662 0.092886 0.518087 11.00000 0.07378 0.06882 = 0.05870 0.04040 0.02859 0.02563 AFIX 43 H39 2 0.759283 0.043603 0.544382 11.00000 -1.20000 AFIX 0 H 2 0.721063 0.262731 0.274707 11.00000 0.02361 C13 1 0.396445 0.044039 0.378395 11.00000 0.10416 0.04789 = 0.08678 -0.00968 0.07229 -0.03164 PART 1 C15 1 0.480811 -0.023746 0.307558 21.00000 0.09921 0.04189 = 0.07764 -0.01801 0.05612 -0.03125 AFIX 137 H15A 2 0.453951 -0.079035 0.315238 21.00000 -1.50000 H15B 2 0.539246 -0.035195 0.303752 21.00000 -1.50000 H15C 2 0.447756 0.002742 0.268542 21.00000 -1.50000 AFIX 0 C14 1 0.548537 0.003315 0.422984 21.00000 0.12546 0.04420 = 0.07771 0.01879 0.04754 -0.00675 AFIX 137 H14A 2 0.552142 0.045091 0.457535 21.00000 -1.50000 H14B 2 0.605055 -0.003465 0.414141 21.00000 -1.50000 H14C 2 0.528871 -0.053592 0.434911 21.00000 -1.50000 AFIX 0 PART 2 C12A 1 0.459941 0.042320 0.336853 -21.00000 0.05415 0.02916 = 0.04876 0.00406 0.03626 -0.00259 C15A 1 0.425083 0.006094 0.272948 -21.00000 0.05415 0.02916 = 0.04876 0.00406 0.03626 -0.00259 AFIX 137 H15D 2 0.417487 -0.057437 0.275757 -21.00000 -1.50000 H15E 2 0.464947 0.018261 0.246436 -21.00000 -1.50000 H15F 2 0.369812 0.033552 0.254476 -21.00000 -1.50000 AFIX 0 C14A 1 0.524021 -0.023183 0.381500 -21.00000 0.05415 0.02916 = 0.04876 0.00406 0.03626 -0.00259 AFIX 137 H14D 2 0.491839 -0.061283 0.403646 -21.00000 -1.50000 H14E 2 0.566119 0.010603 0.412193 -21.00000 -1.50000 H14F 2 0.553515 -0.059153 0.356120 -21.00000 -1.50000 AFIX 0 PART 0 H13A 2 0.395159 0.083091 0.417421 11.00000 0.05751 H13B 2 0.381745 -0.015934 0.390050 11.00000 0.09826 H13C 2 0.358405 0.051985 0.335548 11.00000 0.10969 HKLF 4 REM 4_a.res in P2(1)/n REM wR2 = 0.1283, GooF = S = 1.032, Restrained GooF = 1.033 for all data REM R1 = 0.0575 for 5834 Fo > 4sig(Fo) and 0.1062 for all 9228 data REM 590 parameters refined using 25 restraints END WGHT 0.0520 4.2286 REM Instructions for potential hydrogen bonds HTAB C10 Cl1 HTAB C7 Cl1 EQIV $1 -x+3/2, y-1/2, -z+1/2 HTAB C16 O1_$1 REM Highest difference peak 0.609, deepest hole -0.445, 1-sigma level 0.090 Q1 1 0.7234 0.3835 0.3140 11.00000 0.05 0.61 Q2 1 0.7201 0.3235 0.3467 11.00000 0.05 0.60 Q3 1 0.5252 0.3828 0.5013 11.00000 0.05 0.60 Q4 1 0.7164 0.2875 0.3134 11.00000 0.05 0.59 Q5 1 0.5464 0.2853 0.1628 11.00000 0.05 0.54 Q6 1 0.6050 0.3204 0.2843 11.00000 0.05 0.53 Q7 1 0.6118 0.2915 0.2757 11.00000 0.05 0.51 Q8 1 0.7398 0.3364 0.2962 11.00000 0.05 0.51 Q9 1 0.7611 0.2826 0.4129 11.00000 0.05 0.48 Q10 1 0.6630 0.2617 0.2846 11.00000 0.05 0.47 Q11 1 0.6439 0.2805 0.3190 11.00000 0.05 0.47 Q12 1 0.5215 -0.2059 0.4575 11.00000 0.05 0.46 Q13 1 0.6240 0.3747 0.2695 11.00000 0.05 0.46 Q14 1 0.4434 0.0273 0.3227 11.00000 0.05 0.43 Q15 1 0.8323 0.3316 0.3997 11.00000 0.05 0.43 Q16 1 0.3617 0.0535 0.2855 11.00000 0.05 0.42 Q17 1 0.6553 0.1063 0.4749 11.00000 0.05 0.41 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20.3246 -0.0019 0 6 6 3.5054 -0.0028 0 6 7 43.8522 0.0030 0 6 8 -8.6003 0.0109 0 6 9 18.8808 0.0235 0 6 10 -2.0744 0.0075 0 6 11 16.5389 0.0064 0 6 12 1.4220 -0.0272 0 6 13 6.9143 -0.0027 0 6 14 -7.5381 -0.0189 0 6 15 9.7662 -0.0056 0 6 16 4.3814 0.0287 0 6 17 -7.3477 -0.0136 0 6 18 -8.3160 -0.0006 0 6 19 5.1301 -0.0068 0 6 20 -1.4931 -0.0420 0 6 21 -1.5209 -0.0091 0 6 22 -3.7563 -0.0430 0 6 23 9.5268 0.0316 0 7 1 44.5680 0.0053 0 7 2 2.2813 0.0383 0 7 3 16.8126 -0.0013 0 7 4 -9.4989 -0.0001 0 7 5 25.0912 0.0171 0 7 6 15.7736 -0.0274 0 7 7 12.9794 -0.0019 0 7 8 -19.1333 -0.0116 0 7 9 -9.0744 0.0028 0 7 10 19.2265 0.0235 0 7 11 -2.1092 0.0080 0 7 12 -7.6249 0.0053 0 7 13 -3.8748 0.0003 0 7 14 1.1475 -0.0489 0 7 15 -4.8014 -0.0058 0 7 16 0.5427 0.0005 0 7 17 -3.2183 -0.0089 0 7 18 -2.8059 -0.0031 0 7 19 7.9423 0.0214 0 7 20 11.1835 -0.0021 0 7 21 -2.3359 -0.0097 0 7 22 5.2433 0.0368 0 7 23 2.6402 -0.0367 0 8 0 14.5785 -0.0268 0 8 1 -8.9573 -0.0018 0 8 2 -10.4610 0.0029 0 8 3 -18.6480 -0.0018 0 8 4 26.1680 -0.0014 0 8 5 -4.8465 -0.0245 0 8 6 -6.7107 -0.0056 0 8 7 -23.8702 -0.0232 0 8 8 16.7810 0.0123 0 8 9 -11.0136 -0.0099 0 8 10 21.7501 0.0116 0 8 11 1.4284 0.0257 0 8 12 -0.3331 -0.0045 0 8 13 -3.9793 -0.0092 0 8 14 22.4981 0.0000 0 8 15 6.8688 -0.0193 0 8 16 6.1662 0.0163 0 8 17 6.5162 0.0187 0 8 18 17.6495 0.0361 0 8 19 5.4822 0.0254 0 8 20 8.2381 0.0284 0 8 21 3.9900 0.0390 0 8 22 -0.0483 -0.0425 0 9 1 -0.5165 -0.0332 0 9 2 6.9708 0.0156 0 9 3 6.1462 -0.0021 0 9 4 13.0059 0.0088 0 9 5 15.9849 0.0104 0 9 6 -2.8244 -0.0184 0 9 7 3.6197 -0.0074 0 9 8 28.7373 -0.0052 0 9 9 31.0576 -0.0231 0 9 10 -6.1028 -0.0041 0 9 11 14.5657 0.0062 0 9 12 11.8514 0.0125 0 9 13 20.8033 0.0095 0 9 14 10.5857 0.0161 0 9 15 21.3186 -0.0143 0 9 16 3.5537 0.0191 0 9 17 7.7574 0.0189 0 9 18 7.2151 0.0120 0 9 19 15.3746 0.0037 0 9 20 -4.3277 -0.0095 0 9 21 5.2408 -0.0176 0 9 22 6.2924 0.0002 0 10 0 35.5707 0.0001 0 10 1 -6.8652 0.0018 0 10 2 26.0575 0.0021 0 10 3 18.6709 -0.0120 0 10 4 19.5608 -0.0131 0 10 5 2.6888 0.0113 0 10 6 22.6539 0.0174 0 10 7 10.4995 -0.0179 0 10 8 10.0052 -0.0018 0 10 9 9.9680 -0.0155 0 10 10 1.1925 0.0003 0 10 11 -3.1795 -0.0045 0 10 12 7.7558 0.0074 0 10 13 5.5320 0.0047 0 10 14 1.6872 0.0015 0 10 15 -6.4591 -0.0054 0 10 16 -6.4278 -0.0296 0 10 17 -1.0332 -0.0277 0 10 18 6.4951 -0.0330 0 10 19 0.3636 0.0022 0 10 20 -5.9483 -0.0190 0 10 21 -3.2724 0.0048 0 11 1 12.2516 -0.0293 0 11 2 -16.2881 -0.0012 0 11 3 11.5757 -0.0121 0 11 4 -1.3574 0.0003 0 11 5 1.8429 0.0174 0 11 6 -19.2156 0.0202 0 11 7 5.6107 0.0134 0 11 8 -14.0585 -0.0086 0 11 9 -2.3125 0.0033 0 11 10 -7.5316 -0.0004 0 11 11 -4.4057 -0.0045 0 11 12 -9.1704 0.0021 0 11 13 -4.6499 -0.0115 0 11 14 -5.6280 0.0044 0 11 15 -4.9750 -0.0168 0 11 16 -0.9385 -0.0189 0 11 17 -0.9384 -0.0239 0 11 18 0.7947 -0.0038 0 11 19 -10.9673 0.0123 0 11 20 -0.1158 0.0631 0 12 0 -32.3254 0.0095 0 12 1 -3.2580 0.0044 0 12 2 -10.6775 0.0074 0 12 3 -7.0789 -0.0054 0 12 4 -17.5441 -0.0152 0 12 5 -7.5729 0.0130 0 12 6 -9.4386 -0.0072 0 12 7 -8.7165 0.0010 0 12 8 -3.7264 0.0194 0 12 9 -4.1582 -0.0061 0 12 10 0.1122 -0.0061 0 12 11 -6.5388 -0.0133 0 12 12 0.7302 0.0003 0 12 13 4.1444 0.0054 0 12 14 1.6718 -0.0026 0 12 15 -1.3712 0.0242 0 12 16 2.1558 -0.0063 0 12 17 -4.2488 0.0043 0 12 18 0.0068 0.0054 0 12 19 7.1614 0.0131 0 13 1 -15.6838 0.0079 0 13 2 9.5413 0.0009 0 13 3 -19.6098 -0.0099 0 13 4 5.7158 -0.0086 0 13 5 -11.8216 0.0121 0 13 6 10.7749 -0.0005 0 13 7 -5.9926 -0.0065 0 13 8 5.0224 0.0023 0 13 9 -11.9932 0.0036 0 13 10 8.4156 -0.0139 0 13 11 4.2534 0.0049 0 13 12 -1.4155 -0.0120 0 13 13 -14.0443 0.0345 0 13 14 -1.7002 -0.0292 0 13 15 -7.3926 0.0086 0 13 16 0.5464 0.0308 0 13 17 -6.5295 -0.0088 0 14 0 0.7337 0.0101 0 14 1 -0.4937 0.0055 0 14 2 -7.5139 0.0007 0 14 3 -1.2221 0.0327 0 14 4 -9.9333 -0.0150 0 14 5 8.2504 0.0177 0 14 6 -5.6047 0.0099 0 14 7 -1.9266 -0.0055 0 14 8 -10.3896 0.0089 0 14 9 2.2539 0.0048 0 14 10 -9.4441 0.0131 0 14 11 -1.0912 0.0032 0 14 12 -12.7862 -0.0130 0 14 13 -7.5676 -0.0135 0 14 14 -11.1326 -0.0026 0 14 15 3.3776 -0.0353 0 14 16 -11.6333 0.0409 0 15 1 -7.5162 -0.0006 0 15 2 -1.3452 0.0076 0 15 3 -4.1226 0.0056 0 15 4 -9.8003 -0.0034 0 15 5 -0.3299 0.0055 0 15 6 -2.7213 0.0089 0 15 7 -10.6406 -0.0149 0 15 8 -7.3787 0.0152 0 15 9 1.2801 -0.0067 0 15 10 -8.9173 -0.0145 0 15 11 -9.9037 0.0025 0 15 12 6.2181 -0.0120 0 15 13 0.6780 -0.0301 0 15 14 -4.1260 -0.0193 0 16 0 8.4501 0.0190 0 16 1 5.7248 0.0065 0 16 2 -3.4493 0.0107 0 16 3 5.7164 0.0233 0 16 4 1.8911 0.0117 0 16 5 0.4367 -0.0250 0 16 6 5.4384 0.0003 0 16 7 8.0366 -0.0089 0 16 8 -7.8380 -0.0338 0 16 9 -3.0121 0.0072 0 16 10 15.0693 -0.0350 0 16 11 3.3189 0.0028 0 17 1 15.0774 0.0264 0 17 2 2.5187 0.0080 0 17 3 14.6411 0.0123 0 17 4 7.0818 -0.0007 0 17 5 4.2169 0.0101 0 17 6 6.7045 0.0135 0 17 7 1.2050 -0.0195 0 17 8 10.6299 -0.0061 0 18 0 11.4812 -0.0322 0 18 1 4.4534 -0.0107 0 18 2 7.5566 0.0059 0 18 3 -3.5504 0.0059 1 0 3 188.6865 0.1420 1 0 5 104.4703 -0.2461 1 0 7 48.9156 -0.1621 1 0 9 35.6108 0.1485 1 0 11 25.0332 0.2169 1 0 13 20.2905 -0.1052 1 0 15 -13.6381 -0.2002 1 0 17 27.4651 0.0984 1 0 19 -8.5804 0.1501 1 0 21 15.0606 -0.0563 1 0 23 -2.2162 -0.1086 1 1 2 32.3417 -0.0660 1 1 3 46.1184 0.2255 1 1 4 59.4401 -0.0025 1 1 5 -89.0545 0.0698 1 1 6 4.1366 -0.0305 1 1 7 -40.2496 -0.0131 1 1 8 61.5673 -0.0133 1 1 9 -42.4669 -0.0157 1 1 10 9.6372 0.0407 1 1 11 -10.1696 -0.0214 1 1 12 30.4566 0.0117 1 1 13 -39.3911 -0.0013 1 1 14 17.9865 -0.0408 1 1 15 0.5654 -0.0227 1 1 16 13.1518 0.0120 1 1 17 -1.2663 0.0107 1 1 18 13.8859 0.0148 1 1 19 -14.2162 0.0396 1 1 20 5.1172 0.0098 1 1 21 -1.3235 -0.0384 1 1 22 11.8525 -0.0135 1 1 23 -8.7503 -0.0438 1 1 24 -1.8501 -0.0483 1 2 1 -11.8904 0.1319 1 2 2 25.3367 -0.0587 1 2 3 -50.1025 0.0639 1 2 4 -31.1566 0.0772 1 2 5 -53.2973 0.0856 1 2 6 31.3827 0.0284 1 2 7 -2.1781 -0.0709 1 2 8 -7.7766 -0.1013 1 2 9 21.3760 0.0014 1 2 10 -18.5497 -0.0117 1 2 11 -11.1441 0.0278 1 2 12 11.9279 0.0597 1 2 13 16.6316 0.0031 1 2 14 -31.1105 -0.0033 1 2 15 19.2461 0.0133 1 2 16 -0.1432 -0.0732 1 2 17 -0.6996 -0.0080 1 2 18 -20.8293 -0.0183 1 2 19 5.4407 0.0355 1 2 20 -10.2191 0.0338 1 2 21 5.1467 -0.0257 1 2 22 -13.1137 -0.0070 1 2 23 6.1894 -0.0207 1 2 24 -7.5475 -0.0793 1 3 1 10.4122 -0.0383 1 3 2 -29.1659 -0.0409 1 3 3 -13.7818 -0.0145 1 3 4 -16.5177 0.0166 1 3 5 4.9783 0.0052 1 3 6 -4.8471 0.0164 1 3 7 44.1420 0.0009 1 3 8 -55.5076 -0.0327 1 3 9 -20.1954 -0.0072 1 3 10 -5.7291 -0.0394 1 3 11 4.6389 0.0232 1 3 12 -31.7117 0.0204 1 3 13 5.2013 -0.0064 1 3 14 -26.4851 0.0271 1 3 15 -19.2808 -0.0029 1 3 16 -11.7979 0.0056 1 3 17 -7.0236 0.0048 1 3 18 -17.8251 -0.0045 1 3 19 -11.5948 0.0101 1 3 20 -5.2720 -0.0028 1 3 21 0.2760 0.0129 1 3 22 -5.4342 0.0297 1 3 23 -4.5473 -0.0371 1 3 24 -1.9191 0.0198 1 4 1 -6.1270 -0.0005 1 4 2 -18.8553 -0.0431 1 4 3 -48.5871 -0.0275 1 4 4 -12.1531 0.0542 1 4 5 -7.4499 0.0354 1 4 6 -48.4262 0.0299 1 4 7 -30.5265 0.0170 1 4 8 -21.1643 -0.0281 1 4 9 -49.6921 -0.0476 1 4 10 -10.6447 -0.0270 1 4 11 -3.6449 -0.0368 1 4 12 -19.9937 0.0280 1 4 13 -39.6397 0.0251 1 4 14 -5.0375 0.0227 1 4 15 -18.0116 0.0346 1 4 16 5.5147 -0.0048 1 4 17 -19.4935 0.0058 1 4 18 -4.7974 -0.0117 1 4 19 -8.2075 -0.0149 1 4 20 6.6823 0.0414 1 4 21 -9.5714 0.0238 1 4 22 1.0220 0.0030 1 4 23 -6.5911 0.0371 1 4 24 5.8517 -0.0293 1 5 1 0.5924 0.0235 1 5 2 -27.8539 -0.0078 1 5 3 -15.8708 -0.0255 1 5 4 -80.3394 0.0130 1 5 5 11.3154 -0.0295 1 5 6 -18.4556 0.0340 1 5 7 -20.1663 0.0211 1 5 8 -17.0839 -0.0074 1 5 9 6.2950 0.0005 1 5 10 -8.6871 -0.0350 1 5 11 5.8205 -0.0185 1 5 12 -7.8584 0.0081 1 5 13 -6.5975 -0.0056 1 5 14 6.2323 0.0185 1 5 15 11.7633 0.0062 1 5 16 -3.4604 0.0086 1 5 17 1.9682 -0.0153 1 5 18 -8.2653 -0.0033 1 5 19 4.0018 -0.0405 1 5 20 1.6450 -0.0118 1 5 21 1.3931 -0.0247 1 5 22 -9.2649 0.0207 1 5 23 2.2279 0.0116 1 5 24 8.0668 -0.0436 1 6 1 10.1770 -0.0005 1 6 2 -1.5412 -0.0040 1 6 3 -20.2760 -0.0322 1 6 4 27.6008 -0.0016 1 6 5 9.0344 0.0044 1 6 6 47.0507 0.0210 1 6 7 -10.8902 0.0171 1 6 8 24.2724 0.0330 1 6 9 1.6783 -0.0142 1 6 10 24.0406 0.0054 1 6 11 -0.1985 -0.0314 1 6 12 15.7279 -0.0058 1 6 13 -5.0458 0.0104 1 6 14 14.7447 0.0001 1 6 15 4.7281 0.0279 1 6 16 -5.5729 -0.0120 1 6 17 -5.2737 -0.0140 1 6 18 10.0774 -0.0136 1 6 19 0.1783 -0.0453 1 6 20 -1.0085 -0.0228 1 6 21 -0.1305 -0.0166 1 6 22 9.3048 0.0272 1 6 23 -0.5047 0.0156 1 7 1 7.4737 0.0274 1 7 2 18.8259 0.0039 1 7 3 4.7706 -0.0157 1 7 4 36.9792 0.0243 1 7 5 20.4841 -0.0266 1 7 6 16.9840 -0.0080 1 7 7 -14.1263 0.0037 1 7 8 -3.0133 0.0096 1 7 9 24.9633 0.0228 1 7 10 2.5283 0.0032 1 7 11 -7.8498 -0.0034 1 7 12 -3.4399 0.0117 1 7 13 7.1692 -0.0386 1 7 14 -5.6296 0.0013 1 7 15 2.8139 0.0194 1 7 16 -3.3162 0.0117 1 7 17 -0.5001 0.0014 1 7 18 5.8921 0.0215 1 7 19 13.1613 0.0100 1 7 20 -6.1285 -0.0226 1 7 21 2.7936 0.0556 1 7 22 1.8259 -0.0101 1 7 23 4.4675 0.0459 1 8 1 -9.6793 0.0179 1 8 2 -7.7229 -0.0061 1 8 3 22.7964 -0.0078 1 8 4 0.2364 -0.0237 1 8 5 -14.1196 -0.0137 1 8 6 -24.0749 -0.0198 1 8 7 16.4749 0.0046 1 8 8 -8.6865 0.0045 1 8 9 14.1603 0.0119 1 8 10 -2.1518 0.0235 1 8 11 -2.0372 0.0119 1 8 12 -5.5105 -0.0236 1 8 13 22.1984 0.0009 1 8 14 5.7146 -0.0140 1 8 15 3.1339 0.0269 1 8 16 4.6148 0.0209 1 8 17 15.6086 0.0295 1 8 18 5.6004 0.0303 1 8 19 3.7769 0.0014 1 8 20 4.6114 0.0298 1 8 21 -2.4963 -0.0475 1 8 22 10.8515 -0.0038 1 9 1 0.5372 0.0127 1 9 2 5.4807 0.0124 1 9 3 4.1407 -0.0064 1 9 4 7.1601 0.0047 1 9 5 -4.8621 -0.0079 1 9 6 0.8573 -0.0195 1 9 7 27.0014 0.0160 1 9 8 26.1790 -0.0148 1 9 9 -8.1839 0.0214 1 9 10 8.7058 0.0265 1 9 11 14.6870 0.0034 1 9 12 20.1697 -0.0038 1 9 13 8.8707 -0.0109 1 9 14 18.6944 -0.0122 1 9 15 0.7189 0.0130 1 9 16 9.7576 0.0083 1 9 17 6.9051 0.0164 1 9 18 15.2859 -0.0107 1 9 19 -4.0005 0.0140 1 9 20 6.8198 -0.0301 1 9 21 7.7806 0.0103 1 10 1 25.8546 0.0023 1 10 2 12.1813 -0.0115 1 10 3 23.2611 -0.0093 1 10 4 -4.4009 0.0202 1 10 5 26.5455 0.0238 1 10 6 10.6227 -0.0047 1 10 7 14.3369 0.0004 1 10 8 7.0296 -0.0148 1 10 9 3.2776 -0.0029 1 10 10 -2.7916 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-1.7006 0.0554 9 2 13 -2.1128 0.0151 9 2 14 -6.6089 0.0322 9 2 15 5.3488 0.0209 9 2 16 -3.2913 -0.0021 9 2 17 1.7830 0.0059 9 2 18 -6.7094 -0.0012 9 2 19 -2.3116 -0.0518 9 3 9 -9.0121 0.0030 9 3 10 9.8447 0.0073 9 3 11 -4.1541 0.0294 9 3 12 7.7404 0.0109 9 3 13 -3.2134 0.0163 9 3 14 -0.4217 0.0486 9 3 15 -1.8590 -0.0106 9 3 16 1.9608 0.0402 9 3 17 -4.2527 -0.0425 9 3 18 3.4777 -0.0068 9 3 19 -4.7928 -0.0196 9 4 9 -5.7467 -0.0006 9 4 10 -1.9176 -0.0372 9 4 11 8.6822 -0.0368 9 4 12 -9.5613 -0.0346 9 4 13 -1.8035 -0.0107 9 4 14 -11.4941 -0.0034 9 4 15 3.7558 0.0391 9 4 16 -2.0800 -0.0071 9 4 17 -3.8789 -0.0163 9 4 18 -2.7496 -0.0072 9 5 9 2.7879 0.0251 9 5 10 7.5071 -0.0385 9 5 11 1.6206 -0.0030 9 5 12 -10.1698 -0.0260 9 5 13 -2.5719 -0.0180 9 5 14 9.0150 0.0251 9 5 15 3.0540 0.0046 9 5 16 1.9939 0.0137 9 5 17 -9.2410 0.0089 9 5 18 -1.8040 -0.0243 9 6 9 3.1743 0.0303 9 6 10 16.0886 -0.0041 9 6 11 0.3386 0.0250 9 6 12 8.1795 -0.0037 9 6 13 0.1233 -0.0134 9 6 14 20.1692 -0.0171 9 6 15 1.8898 -0.0128 9 6 16 -3.0354 0.0176 9 6 17 0.4028 -0.0073 9 7 9 20.9506 0.0303 9 7 10 -2.0757 -0.0055 9 7 11 6.2772 -0.0003 9 7 12 5.3210 -0.0036 9 7 13 9.6632 -0.0172 9 7 14 -3.4364 -0.0241 9 7 15 5.4094 0.0100 9 7 16 2.0127 -0.0098 9 7 17 8.5234 0.0554 9 8 9 3.3876 0.0194 9 8 10 2.3873 0.0233 9 8 11 -5.6881 0.0007 9 8 12 3.9456 0.0096 9 8 13 2.7286 0.0039 9 8 14 -0.6946 0.0241 9 8 15 -0.7380 -0.0001 9 8 16 2.4642 0.0204 9 9 9 -5.7038 0.0175 9 9 10 0.8686 0.0233 9 9 11 1.5954 0.0227 9 9 12 -2.0085 0.0377 9 9 13 4.4035 0.0112 9 9 14 -4.3753 0.0088 9 9 15 -4.7695 0.0130 9 10 9 2.6171 -0.0115 9 10 10 -9.2701 0.0083 9 10 11 3.0644 0.0123 9 10 12 -3.2473 0.0238 9 10 13 -3.0321 0.0345 9 10 14 -7.3236 0.0014 9 11 9 -19.0246 -0.0223 9 11 10 -1.9681 -0.0131 9 11 11 0.3805 0.0068 9 11 12 -1.5231 0.0335 9 11 13 -13.6525 0.0192 9 12 9 -4.3434 -0.0473 9 12 10 -1.3770 -0.0126 9 12 11 3.3759 -0.0003 9 13 9 13.2832 0.0018 9 13 10 0.1947 -0.0306 10 0 10 1.4522 0.6476 10 0 12 6.8767 0.3606 10 0 14 -17.1256 0.0989 10 0 16 -0.4941 0.0299 10 0 18 -11.3908 -0.0061 10 1 10 0.7151 0.0329 10 1 11 -0.3237 0.1528 10 1 12 -20.9707 -0.0708 10 1 13 -4.6555 0.0898 10 1 14 -3.3463 -0.0996 10 1 15 -2.7006 0.0155 10 1 16 0.5217 0.0087 10 1 17 -9.9346 -0.0297 10 1 18 -1.5128 0.0675 10 2 10 -2.6091 -0.1294 10 2 11 -2.9757 0.0601 10 2 12 -3.1786 -0.0393 10 2 13 -7.5874 0.0041 10 2 14 8.3450 -0.0128 10 2 15 -3.8108 -0.0193 10 2 16 -0.1677 0.0195 10 2 17 -3.6817 0.0213 10 2 18 1.3410 -0.0267 10 3 10 -4.9928 0.0269 10 3 11 9.5175 0.0353 10 3 12 -0.8097 0.0495 10 3 13 2.9916 0.0557 10 3 14 -1.2108 0.0033 10 3 15 5.5386 0.0292 10 3 16 -1.1943 -0.0189 10 3 17 5.4242 -0.0267 10 4 10 11.1849 -0.0046 10 4 11 -8.9321 -0.0079 10 4 12 2.4439 0.0134 10 4 13 -8.8581 0.0024 10 4 14 3.4234 0.0128 10 4 15 0.8414 -0.0201 10 4 16 -1.0810 -0.0492 10 4 17 -2.8657 -0.0082 10 5 10 1.5029 -0.0294 10 5 11 -11.3167 -0.0081 10 5 12 -1.8481 -0.0298 10 5 13 8.3119 0.0185 10 5 14 0.9877 0.0245 10 5 15 -0.1902 -0.0071 10 5 16 -5.4577 0.0040 10 5 17 -1.2375 -0.0155 10 6 10 -2.6546 0.0379 10 6 11 6.3659 -0.0044 10 6 12 -1.6352 -0.0006 10 6 13 15.2767 -0.0037 10 6 14 2.7592 0.0079 10 6 15 -1.5489 0.0217 10 6 16 -0.6512 -0.0310 10 7 10 2.5763 -0.0057 10 7 11 5.5334 -0.0008 10 7 12 6.6957 -0.0015 10 7 13 0.1818 -0.0239 10 7 14 5.1109 0.0135 10 7 15 5.7865 -0.0177 10 7 16 8.0491 0.0403 10 8 10 -6.7018 0.0090 10 8 11 5.2654 -0.0006 10 8 12 3.3308 0.0053 10 8 13 0.7120 0.0261 10 8 14 3.7873 -0.0007 10 8 15 3.8309 0.0177 10 9 10 6.3321 0.0087 10 9 11 -4.0489 0.0337 10 9 12 5.7841 -0.0024 10 9 13 -5.3983 0.0006 10 9 14 -1.7206 0.0002 10 10 10 2.2075 0.0101 10 10 11 -4.2229 0.0198 10 10 12 -3.6610 0.0002 10 10 13 -5.4353 0.0084 10 11 10 -1.4881 0.0195 10 11 11 -3.2506 0.0219 10 11 12 -12.2217 0.0093 10 12 10 5.3980 0.0073 11 0 11 6.0298 0.5198 11 0 13 -16.5047 0.3217 11 0 15 0.8734 0.1792 11 0 17 -15.6869 -0.0186 11 1 11 -21.1909 -0.0471 11 1 12 -6.0005 0.1353 11 1 13 -2.6066 -0.1449 11 1 14 -3.8011 0.0902 11 1 15 -2.0673 -0.0340 11 1 16 -10.0429 0.0114 11 1 17 -3.3157 0.0511 11 2 11 -3.7748 -0.1094 11 2 12 -8.6759 -0.0176 11 2 13 8.6563 -0.0819 11 2 14 -3.7494 -0.0287 11 2 15 -2.0413 -0.0079 11 2 16 -2.4609 0.0366 11 2 17 5.0899 0.0181 11 3 11 -0.0399 0.0307 11 3 12 5.9840 0.0431 11 3 13 -0.0729 -0.0003 11 3 14 7.6582 -0.0052 11 3 15 -0.6116 0.0325 11 3 16 6.2992 -0.0437 11 4 11 5.2603 0.0278 11 4 12 -5.2465 -0.0091 11 4 13 3.6828 -0.0057 11 4 14 1.8775 -0.0230 11 4 15 0.8278 -0.0479 11 4 16 -3.4534 0.0073 11 5 11 0.5037 -0.0137 11 5 12 8.8640 0.0058 11 5 13 0.1978 0.0341 11 5 14 -1.2034 -0.0090 11 5 15 0.6082 -0.0083 11 5 16 0.9490 -0.0034 11 6 11 -0.2536 0.0192 11 6 12 10.8683 0.0161 11 6 13 3.3262 0.0243 11 6 14 2.1677 0.0085 11 6 15 -0.9469 -0.0449 11 7 11 4.0176 0.0109 11 7 12 1.0240 -0.0107 11 7 13 3.1194 0.0020 11 7 14 6.5632 -0.0173 11 8 11 1.9076 -0.0062 11 8 12 2.6603 0.0084 11 8 13 4.3674 0.0219 11 9 11 4.9357 -0.0147 11 9 12 -4.4275 -0.0126 11 10 11 -2.9523 -0.0456 12 0 12 -13.1776 0.4348 12 0 14 2.9678 0.3238 12 1 12 -1.4472 -0.1045 12 1 13 -4.5499 0.1323 12 1 14 -4.0837 -0.0148 12 1 15 -8.8496 0.0560 12 2 12 5.5588 -0.1306 12 2 13 -3.1676 -0.0242 12 2 14 -3.3113 -0.0577 12 2 15 -1.5279 0.0470 12 3 12 -0.0285 -0.0157 12 3 13 8.3751 -0.0227 12 3 14 -1.1956 0.0684 12 3 15 5.9904 -0.0340 12 4 12 4.8160 -0.0121 12 4 13 0.6959 -0.0095 12 4 14 0.8559 -0.0171 12 4 15 -4.4852 0.0166 12 5 12 1.0565 0.0249 12 5 13 -1.6856 -0.0036 12 5 14 5.9907 -0.0141 12 6 12 2.5920 0.0195 12 6 13 7.2878 -0.0119 12 6 14 1.6399 -0.0323 12 7 12 0.7356 -0.0118 12 7 13 4.9083 -0.0100 12 8 12 1.6222 0.0616 13 0 13 4.1318 0.4067 13 1 13 -5.4878 0.0577 13 1 14 -7.7747 0.0880 13 2 13 -3.5601 -0.0834 13 2 14 -0.0591 0.0475 13 3 13 -1.0600 0.0529 13 4 13 -0.2217 0.0150 13 5 13 8.3599 -0.0005 0 0 0 0.0 0.0 ; _shelx_fab_checksum 21798 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 Ru1 Ru 0.67057(2) 0.33088(2) 0.29140(2) 0.02106(12) Uani 1 1 d . . . . . P1 P 0.59112(7) 0.32538(8) 0.18600(6) 0.0243(3) Uani 1 1 d . . . . . P2 P 0.76670(8) 0.33225(9) 0.39046(6) 0.0282(3) Uani 1 1 d . . . . . Cl1 Cl 0.26413(8) 0.25838(10) 0.37833(7) 0.0532(4) Uani 1 1 d . . . . . O1 O 0.7846(2) 0.4659(2) 0.25540(16) 0.0384(9) Uani 1 1 d . . . . . N2 N 0.5724(2) 0.4130(2) 0.31787(17) 0.0229(9) Uani 1 1 d . . . . . N1 N 0.6307(2) 0.5440(2) 0.29623(18) 0.0279(10) Uani 1 1 d . . . . . N3 N 0.5869(2) 0.2406(2) 0.32225(17) 0.0259(9) Uani 1 1 d . . . . . C8 C 0.5079(3) 0.3693(3) 0.3326(2) 0.0253(11) Uani 1 1 d . . . . . C9 C 0.5164(3) 0.2744(3) 0.3350(2) 0.0245(11) Uani 1 1 d . . . . . N4 N 0.5816(3) 0.1527(2) 0.32975(19) 0.0355(11) Uani 1 1 d . . . . . C4 C 0.4976(3) 0.5479(3) 0.3296(2) 0.0334(13) Uani 1 1 d . . . . . C18 C 0.6510(3) 0.3287(3) 0.1240(2) 0.0273(11) Uani 1 1 d . . . . . C30 C 0.5191(3) 0.4189(3) 0.1661(2) 0.0281(12) Uani 1 1 d . . . . . C5 C 0.5669(3) 0.5031(3) 0.3145(2) 0.0252(11) Uani 1 1 d . . . . . C48 C 0.7568(3) 0.4308(4) 0.4364(2) 0.0352(13) Uani 1 1 d . . . . . C47 C 0.9110(3) 0.3094(3) 0.3398(2) 0.0292(12) Uani 1 1 d . . . . . H47 H 0.871855 0.289851 0.302712 0.035 Uiso 1 1 calc R U . . . C31 C 0.4415(3) 0.4217(3) 0.1846(2) 0.0335(12) Uani 1 1 d . . . . . H31 H 0.422761 0.371291 0.203099 0.040 Uiso 1 1 calc R U . . . C36 C 0.7654(3) 0.2386(3) 0.4422(2) 0.0361(13) Uani 1 1 d . . . . . C35 C 0.5449(3) 0.4945(3) 0.1415(2) 0.0372(13) Uani 1 1 d . . . . . H35 H 0.597865 0.495038 0.129544 0.045 Uiso 1 1 calc R U . . . C1 C 0.6285(3) 0.6299(3) 0.2933(2) 0.0343(12) Uani 1 1 d . . . . . H1 H 0.673576 0.659353 0.280571 0.041 Uiso 1 1 calc R U . . . C10 C 0.4649(3) 0.2088(3) 0.3500(2) 0.0346(13) Uani 1 1 d . . . . . H10 H 0.411282 0.215825 0.360396 0.042 Uiso 1 1 calc R U . . . C24 C 0.5257(3) 0.2281(3) 0.1618(2) 0.0281(12) Uani 1 1 d . . . . . C17 C 0.7375(3) 0.4152(3) 0.2686(2) 0.0297(12) Uani 1 1 d . . . . . C11 C 0.5069(3) 0.1322(3) 0.3466(2) 0.0400(14) Uani 1 1 d D . . . . C3 C 0.4984(3) 0.6410(3) 0.3258(2) 0.0399(14) Uani 1 1 d . . . . . H3 H 0.453685 0.674596 0.335731 0.048 Uiso 1 1 calc R U . . . C42 C 0.8805(3) 0.3384(3) 0.3905(2) 0.0296(11) Uani 1 1 d . . . . . C41 C 0.8334(3) 0.1810(3) 0.4574(2) 0.0430(14) Uani 1 1 d . . . . . H41 H 0.882853 0.191443 0.441903 0.052 Uiso 1 1 calc R U . . . C37 C 0.6930(3) 0.2209(4) 0.4647(2) 0.0465(16) Uani 1 1 d . . . . . H37 H 0.644428 0.258143 0.453503 0.056 Uiso 1 1 calc R U . . . C7 C 0.4358(3) 0.4107(3) 0.3461(2) 0.0293(12) Uani 1 1 d . . . . . H7 H 0.391005 0.376877 0.355824 0.035 Uiso 1 1 calc R U . . . C53 C 0.7789(3) 0.5105(3) 0.4134(3) 0.0422(14) Uani 1 1 d . . . . . H53 H 0.797084 0.510859 0.375163 0.051 Uiso 1 1 calc R U . . . C45 C 1.0551(3) 0.3366(3) 0.3964(2) 0.0382(13) Uani 1 1 d . . . . . H45 H 1.114743 0.335976 0.398461 0.046 Uiso 1 1 calc R U . . . C32 C 0.3915(3) 0.4973(3) 0.1762(2) 0.0386(13) Uani 1 1 d . . . . . H32 H 0.338473 0.497769 0.188027 0.046 Uiso 1 1 calc R U . . . C19 C 0.7397(3) 0.3261(3) 0.1384(2) 0.0288(11) Uani 1 1 d . . . . . H19 H 0.771088 0.322951 0.180906 0.035 Uiso 1 1 calc R U . . . C43 C 0.9387(3) 0.3668(3) 0.4438(2) 0.0386(13) Uani 1 1 d . . . . . H43 H 0.918760 0.387522 0.478659 0.046 Uiso 1 1 calc R U . . . C34 C 0.4952(3) 0.5701(3) 0.1339(3) 0.0445(15) Uani 1 1 d . . . . . H34 H 0.514401 0.621362 0.116823 0.053 Uiso 1 1 calc R U . . . C44 C 1.0251(3) 0.3657(4) 0.4472(3) 0.0443(14) Uani 1 1 d . . . . . H44 H 1.064236 0.384946 0.484365 0.053 Uiso 1 1 calc R U . . . C29 C 0.4412(3) 0.2313(4) 0.1276(2) 0.0398(14) Uani 1 1 d . . . . . H29 H 0.413830 0.286299 0.117141 0.048 Uiso 1 1 calc R U . . . C22 C 0.6504(4) 0.3328(3) 0.0144(2) 0.0444(14) Uani 1 1 d . . . . . H22 H 0.619754 0.334025 -0.028352 0.053 Uiso 1 1 calc R U . . . C49 C 0.7284(3) 0.4317(4) 0.4912(3) 0.0461(15) Uani 1 1 d . . . . . H49 H 0.711618 0.378856 0.507932 0.055 Uiso 1 1 calc R U . . . C25 C 0.5647(3) 0.1474(3) 0.1738(3) 0.0414(14) Uani 1 1 d . . . . . H25 H 0.622946 0.144110 0.195987 0.050 Uiso 1 1 calc R U . . . C46 C 0.9978(3) 0.3085(3) 0.3428(3) 0.0354(13) Uani 1 1 d . . . . . H46 H 1.017832 0.288537 0.307846 0.042 Uiso 1 1 calc R U . . . C21 C 0.7377(4) 0.3317(3) 0.0290(3) 0.0415(14) Uani 1 1 d . . . . . H21 H 0.767395 0.333582 -0.003574 0.050 Uiso 1 1 calc R U . . . C2 C 0.5631(3) 0.6809(3) 0.3080(2) 0.0392(13) Uani 1 1 d . . . . . H2 H 0.564716 0.742997 0.305286 0.047 Uiso 1 1 calc R U . . . C6 C 0.4317(3) 0.4991(3) 0.3451(2) 0.0371(13) Uani 1 1 d . . . . . H6 H 0.384250 0.528232 0.354755 0.045 Uiso 1 1 calc R U . . . C33 C 0.4186(4) 0.5710(3) 0.1508(2) 0.0417(14) Uani 1 1 d . . . . . H33 H 0.384475 0.622476 0.145014 0.050 Uiso 1 1 calc R U . . . C23 C 0.6063(3) 0.3321(3) 0.0617(2) 0.0413(13) Uani 1 1 d . . . . . H23 H 0.545622 0.333969 0.051328 0.050 Uiso 1 1 calc R U . . . C27 C 0.4364(4) 0.0738(4) 0.1232(3) 0.0460(15) Uani 1 1 d . . . . . H27 H 0.405176 0.021055 0.111926 0.055 Uiso 1 1 calc R U . . . C28 C 0.3967(4) 0.1541(4) 0.1086(3) 0.0482(15) Uani 1 1 d . . . . . H28 H 0.338761 0.156444 0.085538 0.058 Uiso 1 1 calc R U . . . C20 C 0.7821(3) 0.3280(3) 0.0901(2) 0.0364(13) Uani 1 1 d . . . . . H20 H 0.842843 0.326758 0.099772 0.044 Uiso 1 1 calc R U . . . C26 C 0.5198(4) 0.0708(3) 0.1536(3) 0.0479(15) Uani 1 1 d . . . . . H26 H 0.548011 0.015762 0.161281 0.057 Uiso 1 1 calc R U . . . C51 C 0.7470(3) 0.5892(4) 0.4978(3) 0.0511(16) Uani 1 1 d . . . . . H51 H 0.743125 0.643319 0.518491 0.061 Uiso 1 1 calc R U . . . C16 C 0.6547(4) 0.0987(3) 0.3276(3) 0.0538(18) Uani 1 1 d . . . . . H16A H 0.694849 0.132542 0.309638 0.081 Uiso 1 1 calc R U . . . H16B H 0.635663 0.046986 0.301516 0.081 Uiso 1 1 calc R U . . . H16C H 0.683025 0.080097 0.370326 0.081 Uiso 1 1 calc R U . . . C52 C 0.7752(3) 0.5882(4) 0.4439(3) 0.0477(15) Uani 1 1 d . . . . . H52 H 0.792126 0.641160 0.427494 0.057 Uiso 1 1 calc R U . . . C50 C 0.7246(3) 0.5135(4) 0.5221(3) 0.0485(16) Uani 1 1 d . . . . . H50 H 0.706186 0.514950 0.560186 0.058 Uiso 1 1 calc R U . . . C38 C 0.6919(4) 0.1497(4) 0.5031(3) 0.0617(19) Uani 1 1 d . . . . . H38 H 0.643232 0.139383 0.519588 0.074 Uiso 1 1 calc R U . . . C12 C 0.4831(6) 0.0388(4) 0.3621(4) 0.053(2) Uani 0.842(11) 1 d D . P A 1 C40 C 0.8307(4) 0.1085(4) 0.4946(3) 0.0554(17) Uani 1 1 d . . . . . H40 H 0.877783 0.069227 0.503907 0.066 Uiso 1 1 calc R U . . . C39 C 0.7607(4) 0.0929(4) 0.5181(3) 0.0649(19) Uani 1 1 d . . . . . H39 H 0.759283 0.043603 0.544382 0.078 Uiso 1 1 calc R U . . . H H 0.721(2) 0.263(2) 0.2747(17) 0.024(11) Uiso 1 1 d . . . . . C13 C 0.3964(5) 0.0440(5) 0.3784(4) 0.071(2) Uani 1 1 d D . . . . C15 C 0.4808(6) -0.0237(5) 0.3076(4) 0.067(3) Uani 0.842(11) 1 d D . P A 1 H15A H 0.453951 -0.079035 0.315238 0.101 Uiso 0.842(11) 1 calc R U P A 1 H15B H 0.539246 -0.035195 0.303752 0.101 Uiso 0.842(11) 1 calc R U P A 1 H15C H 0.447756 0.002742 0.268542 0.101 Uiso 0.842(11) 1 calc R U P A 1 C14 C 0.5485(6) 0.0033(5) 0.4230(5) 0.079(3) Uani 0.842(11) 1 d D . P A 1 H14A H 0.552142 0.045091 0.457535 0.118 Uiso 0.842(11) 1 calc R U P A 1 H14B H 0.605055 -0.003465 0.414141 0.118 Uiso 0.842(11) 1 calc R U P A 1 H14C H 0.528871 -0.053592 0.434911 0.118 Uiso 0.842(11) 1 calc R U P A 1 C12A C 0.460(2) 0.0423(14) 0.3369(16) 0.0400(14) Uani 0.158(11) 1 d D . P A 2 C15A C 0.425(2) 0.006(2) 0.2729(14) 0.0400(14) Uani 0.158(11) 1 d D . P A 2 H15D H 0.417487 -0.057437 0.275757 0.060 Uiso 0.158(11) 1 calc R U P A 2 H15E H 0.464947 0.018261 0.246436 0.060 Uiso 0.158(11) 1 calc R U P A 2 H15F H 0.369812 0.033552 0.254476 0.060 Uiso 0.158(11) 1 calc R U P A 2 C14A C 0.524(2) -0.0232(19) 0.3815(18) 0.0400(14) Uani 0.158(11) 1 d D . P A 2 H14D H 0.491839 -0.061283 0.403646 0.060 Uiso 0.158(11) 1 calc R U P A 2 H14E H 0.566119 0.010603 0.412193 0.060 Uiso 0.158(11) 1 calc R U P A 2 H14F H 0.553515 -0.059153 0.356120 0.060 Uiso 0.158(11) 1 calc R U P A 2 H13A H 0.395(3) 0.083(3) 0.417(2) 0.058(17) Uiso 1 1 d . . . . . H13B H 0.382(4) -0.016(4) 0.390(3) 0.10(2) Uiso 1 1 d . . . . . H13C H 0.358(4) 0.052(5) 0.3355(17) 0.11(3) Uiso 1 1 d 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 Ru1 0.0237(2) 0.0224(2) 0.0190(2) 0.00338(19) 0.00877(16) 0.00235(18) P1 0.0271(7) 0.0272(7) 0.0195(7) 0.0035(6) 0.0069(5) 0.0012(6) P2 0.0260(7) 0.0385(8) 0.0203(7) 0.0019(6) 0.0062(6) 0.0101(6) Cl1 0.0374(8) 0.0827(11) 0.0458(9) -0.0145(8) 0.0225(7) -0.0019(8) O1 0.044(2) 0.036(2) 0.041(2) -0.0007(18) 0.0210(19) -0.0096(18) N2 0.030(2) 0.021(2) 0.020(2) -0.0007(18) 0.0091(18) 0.0046(18) N1 0.030(2) 0.024(2) 0.028(2) 0.0038(19) 0.004(2) 0.0001(19) N3 0.035(2) 0.022(2) 0.026(2) 0.0033(19) 0.017(2) 0.0026(18) C8 0.026(3) 0.031(3) 0.019(3) 0.000(2) 0.005(2) 0.003(2) C9 0.032(3) 0.023(3) 0.021(3) 0.002(2) 0.011(2) 0.003(2) N4 0.049(3) 0.021(2) 0.046(3) 0.005(2) 0.031(2) 0.0037(19) C4 0.034(3) 0.036(3) 0.030(3) -0.001(3) 0.010(3) 0.010(2) C18 0.037(3) 0.023(3) 0.023(3) -0.002(2) 0.009(2) 0.001(2) C30 0.035(3) 0.030(3) 0.019(3) 0.003(2) 0.005(2) 0.004(2) C5 0.035(3) 0.025(3) 0.015(3) -0.001(2) 0.005(2) 0.002(2) C48 0.024(3) 0.061(4) 0.019(3) -0.009(3) 0.001(2) 0.012(3) C47 0.029(3) 0.030(3) 0.028(3) -0.006(2) 0.006(2) 0.000(2) C31 0.036(3) 0.036(3) 0.027(3) 0.002(2) 0.006(3) 0.001(2) C36 0.038(3) 0.054(4) 0.019(3) 0.011(3) 0.013(2) 0.021(3) C35 0.029(3) 0.042(3) 0.037(3) 0.000(3) 0.001(3) 0.004(3) C1 0.038(3) 0.027(3) 0.034(3) 0.003(3) 0.001(3) 0.001(2) C10 0.038(3) 0.035(3) 0.040(3) -0.002(3) 0.026(3) -0.003(3) C24 0.031(3) 0.037(3) 0.019(3) -0.001(2) 0.010(2) -0.003(2) C17 0.036(3) 0.032(3) 0.021(3) -0.004(2) 0.008(2) 0.008(2) C11 0.054(4) 0.029(3) 0.049(4) 0.004(3) 0.036(3) -0.003(2) C3 0.049(4) 0.026(3) 0.046(4) -0.003(3) 0.014(3) 0.008(3) C42 0.024(3) 0.036(3) 0.028(3) 0.000(3) 0.005(2) 0.007(2) C41 0.041(3) 0.053(4) 0.040(3) 0.015(3) 0.018(3) 0.018(3) C37 0.053(4) 0.058(4) 0.035(3) 0.021(3) 0.024(3) 0.033(3) C7 0.027(3) 0.032(3) 0.032(3) 0.003(2) 0.013(2) 0.001(2) C53 0.047(4) 0.044(4) 0.029(3) -0.012(3) -0.004(3) 0.009(3) C45 0.026(3) 0.041(3) 0.048(4) 0.006(3) 0.010(3) 0.009(3) C32 0.031(3) 0.055(4) 0.027(3) -0.005(3) 0.002(3) 0.010(3) C19 0.034(3) 0.026(3) 0.029(3) 0.004(2) 0.012(2) 0.000(2) C43 0.033(3) 0.053(3) 0.029(3) -0.003(3) 0.004(3) 0.008(3) C34 0.050(4) 0.035(3) 0.047(4) 0.009(3) 0.008(3) 0.009(3) C44 0.031(3) 0.056(4) 0.040(4) 0.004(3) -0.002(3) 0.008(3) C29 0.046(4) 0.043(3) 0.027(3) -0.005(3) 0.002(3) 0.000(3) C22 0.072(4) 0.046(3) 0.017(3) 0.004(3) 0.015(3) 0.003(3) C49 0.031(3) 0.066(4) 0.038(4) -0.005(3) 0.002(3) 0.010(3) C25 0.027(3) 0.042(4) 0.053(4) -0.003(3) 0.004(3) -0.001(3) C46 0.035(3) 0.032(3) 0.044(4) -0.003(3) 0.020(3) 0.003(2) C21 0.063(4) 0.033(3) 0.038(3) 0.003(3) 0.029(3) -0.003(3) C2 0.056(4) 0.020(3) 0.036(3) 0.004(2) -0.001(3) 0.005(3) C6 0.034(3) 0.040(3) 0.040(3) 0.000(3) 0.014(3) 0.014(3) C33 0.053(4) 0.036(3) 0.033(3) 0.008(3) 0.002(3) 0.019(3) C23 0.046(3) 0.049(3) 0.028(3) 0.001(3) 0.007(3) 0.003(3) C27 0.051(4) 0.035(3) 0.055(4) -0.013(3) 0.018(3) -0.010(3) C28 0.043(3) 0.056(4) 0.044(4) -0.015(3) 0.007(3) -0.007(3) C20 0.040(3) 0.036(3) 0.038(3) 0.005(3) 0.019(3) -0.001(3) C26 0.040(4) 0.030(3) 0.071(4) -0.006(3) 0.008(3) 0.002(3) C51 0.029(3) 0.063(4) 0.055(4) -0.018(4) -0.004(3) 0.015(3) C16 0.073(4) 0.029(3) 0.080(5) 0.010(3) 0.061(4) 0.012(3) C52 0.047(4) 0.049(4) 0.040(4) -0.015(3) -0.004(3) 0.013(3) C50 0.036(3) 0.077(5) 0.032(3) -0.022(3) 0.006(3) 0.018(3) C38 0.061(4) 0.079(5) 0.057(4) 0.038(4) 0.038(4) 0.032(4) C12 0.085(6) 0.031(4) 0.060(5) 0.006(3) 0.048(5) -0.004(3) C40 0.058(4) 0.057(4) 0.054(4) 0.024(3) 0.020(3) 0.027(3) C39 0.074(5) 0.069(4) 0.059(4) 0.040(4) 0.029(4) 0.026(4) C13 0.104(6) 0.048(4) 0.087(6) -0.010(4) 0.072(5) -0.032(4) C15 0.099(7) 0.042(4) 0.078(6) -0.018(4) 0.056(6) -0.031(4) C14 0.125(8) 0.044(5) 0.078(7) 0.019(5) 0.048(7) -0.007(5) C12A 0.054(4) 0.029(3) 0.049(4) 0.004(3) 0.036(3) -0.003(2) C15A 0.054(4) 0.029(3) 0.049(4) 0.004(3) 0.036(3) -0.003(2) C14A 0.054(4) 0.029(3) 0.049(4) 0.004(3) 0.036(3) -0.003(2) 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' Cl Cl 0.1484 0.1585 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' 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 P1 Ru1 H 86.2(15) . . ? P2 Ru1 P1 171.81(4) . . ? P2 Ru1 H 87.2(15) . . ? N2 Ru1 P1 91.19(10) . . ? N2 Ru1 P2 96.28(10) . . ? N2 Ru1 H 167.4(14) . . ? N3 Ru1 P1 92.85(10) . . ? N3 Ru1 P2 92.33(10) . . ? N3 Ru1 N2 74.78(13) . . ? N3 Ru1 H 93.0(14) . . ? C17 Ru1 P1 88.61(15) . . ? C17 Ru1 P2 86.78(15) . . ? C17 Ru1 N2 100.35(17) . . ? C17 Ru1 N3 174.94(17) . . ? C17 Ru1 H 91.9(14) . . ? C18 P1 Ru1 117.55(16) . . ? C30 P1 Ru1 111.85(15) . . ? C30 P1 C18 102.5(2) . . ? C24 P1 Ru1 117.05(16) . . ? C24 P1 C18 100.1(2) . . ? C24 P1 C30 106.0(2) . . ? C48 P2 Ru1 112.95(16) . . ? C36 P2 Ru1 117.66(18) . . ? C36 P2 C48 106.5(2) . . ? C36 P2 C42 101.4(2) . . ? C42 P2 Ru1 116.12(16) . . ? C42 P2 C48 100.1(2) . . ? C8 N2 Ru1 115.3(3) . . ? C8 N2 C5 117.9(4) . . ? C5 N2 Ru1 126.5(3) . . ? C1 N1 C5 117.7(4) . . ? C9 N3 Ru1 116.6(3) . . ? C9 N3 N4 105.9(3) . . ? N4 N3 Ru1 137.3(3) . . ? N2 C8 C9 115.7(4) . . ? N2 C8 C7 123.5(4) . . ? C7 C8 C9 120.8(4) . . ? N3 C9 C8 117.0(4) . . ? N3 C9 C10 110.9(4) . . ? C10 C9 C8 132.1(4) . . ? N3 N4 C11 110.0(4) . . ? N3 N4 C16 119.0(4) . . ? C11 N4 C16 130.5(4) . . ? C5 C4 C3 116.7(5) . . ? C6 C4 C5 119.1(4) . . ? C6 C4 C3 124.1(4) . . ? C19 C18 P1 121.4(4) . . ? C23 C18 P1 119.1(4) . . ? C23 C18 C19 119.4(4) . . ? C31 C30 P1 120.9(4) . . ? C35 C30 P1 120.9(4) . . ? C35 C30 C31 117.4(4) . . ? N2 C5 C4 120.9(4) . . ? N1 C5 N2 115.8(4) . . ? N1 C5 C4 123.3(4) . . ? C53 C48 P2 116.9(4) . . ? C49 C48 P2 125.0(4) . . ? C49 C48 C53 118.1(5) . . ? C42 C47 H47 119.7 . . ? C46 C47 H47 119.7 . . ? C46 C47 C42 120.6(5) . . ? C30 C31 H31 119.6 . . ? C32 C31 C30 120.9(5) . . ? C32 C31 H31 119.6 . . ? C41 C36 P2 121.4(4) . . ? C41 C36 C37 118.3(5) . . ? C37 C36 P2 120.2(4) . . ? C30 C35 H35 119.3 . . ? C30 C35 C34 121.5(5) . . ? C34 C35 H35 119.3 . . ? N1 C1 H1 118.2 . . ? N1 C1 C2 123.7(5) . . ? C2 C1 H1 118.2 . . ? C9 C10 H10 127.1 . . ? C11 C10 C9 105.8(4) . . ? C11 C10 H10 127.1 . . ? C29 C24 P1 123.6(4) . . ? C25 C24 P1 117.7(4) . . ? C25 C24 C29 118.5(5) . . ? O1 C17 Ru1 175.8(4) . . ? N4 C11 C12 123.5(5) . . ? N4 C11 C12A 126.3(15) . . ? C10 C11 N4 107.3(4) . . ? C10 C11 C12 129.1(5) . . ? C10 C11 C12A 122.1(14) . . ? C4 C3 H3 120.4 . . ? C2 C3 C4 119.2(5) . . ? C2 C3 H3 120.4 . . ? C47 C42 P2 121.8(4) . . ? C43 C42 P2 119.6(4) . . ? C43 C42 C47 118.5(4) . . ? C36 C41 H41 119.5 . . ? C40 C41 C36 121.1(5) . . ? C40 C41 H41 119.5 . . ? C36 C37 H37 120.0 . . ? C38 C37 C36 120.0(5) . . ? C38 C37 H37 120.0 . . ? C8 C7 H7 120.6 . . ? C6 C7 C8 118.8(4) . . ? C6 C7 H7 120.6 . . ? C48 C53 H53 118.9 . . ? C52 C53 C48 122.2(5) . . ? C52 C53 H53 118.9 . . ? C44 C45 H45 120.3 . . ? C46 C45 H45 120.3 . . ? C46 C45 C44 119.4(5) . . ? C31 C32 H32 119.9 . . ? C33 C32 C31 120.2(5) . . ? C33 C32 H32 119.9 . . ? C18 C19 H19 120.3 . . ? C18 C19 C20 119.5(5) . . ? C20 C19 H19 120.3 . . ? C42 C43 H43 119.5 . . ? C44 C43 C42 121.1(5) . . ? C44 C43 H43 119.5 . . ? C35 C34 H34 119.8 . . ? C33 C34 C35 120.4(5) . . ? C33 C34 H34 119.8 . . ? C45 C44 H44 120.0 . . ? C43 C44 C45 120.1(5) . . ? C43 C44 H44 120.0 . . ? C24 C29 H29 119.9 . . ? C28 C29 C24 120.1(5) . . ? C28 C29 H29 119.9 . . ? C21 C22 H22 119.8 . . ? C21 C22 C23 120.4(5) . . ? C23 C22 H22 119.8 . . ? C48 C49 H49 120.7 . . ? C48 C49 C50 118.7(5) . . ? C50 C49 H49 120.7 . . ? C24 C25 H25 119.7 . . ? C24 C25 C26 120.7(5) . . ? C26 C25 H25 119.7 . . ? C47 C46 H46 119.8 . . ? C45 C46 C47 120.3(5) . . ? C45 C46 H46 119.8 . . ? C22 C21 H21 119.9 . . ? C20 C21 C22 120.3(5) . . ? C20 C21 H21 119.9 . . ? C1 C2 H2 120.3 . . ? C3 C2 C1 119.5(5) . . ? C3 C2 H2 120.3 . . ? C4 C6 H6 120.1 . . ? C7 C6 C4 119.8(4) . . ? C7 C6 H6 120.1 . . ? C32 C33 H33 120.1 . . ? C34 C33 C32 119.7(5) . . ? C34 C33 H33 120.1 . . ? C18 C23 C22 119.8(5) . . ? C18 C23 H23 120.1 . . ? C22 C23 H23 120.1 . . ? C28 C27 H27 120.1 . . ? C26 C27 H27 120.1 . . ? C26 C27 C28 119.7(5) . . ? C29 C28 H28 119.9 . . ? C27 C28 C29 120.2(5) . . ? C27 C28 H28 119.9 . . ? C19 C20 H20 119.7 . . ? C21 C20 C19 120.6(5) . . ? C21 C20 H20 119.7 . . ? C25 C26 H26 119.7 . . ? C27 C26 C25 120.6(5) . . ? C27 C26 H26 119.7 . . ? C52 C51 H51 119.9 . . ? C50 C51 H51 119.9 . . ? C50 C51 C52 120.3(6) . . ? N4 C16 H16A 109.5 . . ? N4 C16 H16B 109.5 . . ? N4 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C53 C52 H52 120.1 . . ? C51 C52 C53 119.7(6) . . ? C51 C52 H52 120.1 . . ? C49 C50 H50 119.6 . . ? C51 C50 C49 120.9(5) . . ? C51 C50 H50 119.6 . . ? C37 C38 H38 119.6 . . ? C37 C38 C39 120.9(5) . . ? C39 C38 H38 119.6 . . ? C11 C12 C14 110.6(6) . . ? C13 C12 C11 107.1(6) . . ? C13 C12 C14 106.6(6) . . ? C15 C12 C11 111.6(5) . . ? C15 C12 C13 111.3(7) . . ? C15 C12 C14 109.5(6) . . ? C41 C40 H40 119.8 . . ? C39 C40 C41 120.4(5) . . ? C39 C40 H40 119.8 . . ? C38 C39 H39 120.4 . . ? C40 C39 C38 119.2(5) . . ? C40 C39 H39 120.4 . . ? C12 C13 H13A 115(3) . . ? C12 C13 H13B 107(4) . . ? C12 C13 H13C 100(4) . . ? C12A C13 H13A 130(3) . . ? C12A C13 H13B 112(4) . . ? C12A C13 H13C 78(4) . . ? H13A C13 H13B 105(4) . . ? H13A C13 H13C 125(5) . . ? H13B C13 H13C 103(5) . . ? C12 C15 H15A 109.5 . . ? C12 C15 H15B 109.5 . . ? C12 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C11 C12A C14A 104.2(18) . . ? C13 C12A C11 106.1(18) . . ? C13 C12A C14A 94(2) . . ? C15A C12A C11 121(2) . . ? C15A C12A C13 114(2) . . ? C15A C12A C14A 113(2) . . ? C12A C15A H15D 109.5 . . ? C12A C15A H15E 109.5 . . ? C12A C15A H15F 109.5 . . ? H15D C15A H15E 109.5 . . ? H15D C15A H15F 109.5 . . ? H15E C15A H15F 109.5 . . ? C12A C14A H14D 109.5 . . ? C12A C14A H14E 109.5 . . ? C12A C14A H14F 109.5 . . ? H14D C14A H14E 109.5 . . ? H14D C14A H14F 109.5 . . ? H14E C14A H14F 109.5 . . ? 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 Ru1 P1 2.3598(13) . ? Ru1 P2 2.3469(13) . ? Ru1 N2 2.200(3) . ? Ru1 N3 2.144(4) . ? Ru1 C17 1.823(5) . ? Ru1 H 1.42(4) . ? P1 C18 1.844(4) . ? P1 C30 1.824(5) . ? P1 C24 1.824(5) . ? P2 C48 1.836(5) . ? P2 C36 1.827(5) . ? P2 C42 1.835(5) . ? O1 C17 1.165(5) . ? N2 C8 1.336(5) . ? N2 C5 1.377(5) . ? N1 C5 1.342(5) . ? N1 C1 1.311(6) . ? N3 C9 1.335(5) . ? N3 N4 1.355(5) . ? C8 C9 1.453(6) . ? C8 C7 1.415(6) . ? C9 C10 1.388(6) . ? N4 C11 1.376(6) . ? N4 C16 1.445(6) . ? C4 C5 1.413(6) . ? C4 C3 1.423(6) . ? C4 C6 1.402(7) . ? C18 C19 1.389(6) . ? C18 C23 1.383(6) . ? C30 C31 1.404(6) . ? C30 C35 1.377(6) . ? C48 C53 1.393(7) . ? C48 C49 1.381(7) . ? C47 H47 0.9500 . ? C47 C42 1.387(6) . ? C47 C46 1.384(6) . ? C31 H31 0.9500 . ? C31 C32 1.393(6) . ? C36 C41 1.382(6) . ? C36 C37 1.395(6) . ? C35 H35 0.9500 . ? C35 C34 1.391(6) . ? C1 H1 0.9500 . ? C1 C2 1.406(7) . ? C10 H10 0.9500 . ? C10 C11 1.360(6) . ? C24 C29 1.390(6) . ? C24 C25 1.378(6) . ? C11 C12 1.535(7) . ? C11 C12A 1.556(18) . ? C3 H3 0.9500 . ? C3 C2 1.341(7) . ? C42 C43 1.383(7) . ? C41 H41 0.9500 . ? C41 C40 1.379(7) . ? C37 H37 0.9500 . ? C37 C38 1.377(7) . ? C7 H7 0.9500 . ? C7 C6 1.350(6) . ? C53 H53 0.9500 . ? C53 C52 1.368(7) . ? C45 H45 0.9500 . ? C45 C44 1.387(7) . ? C45 C46 1.377(7) . ? C32 H32 0.9500 . ? C32 C33 1.369(7) . ? C19 H19 0.9500 . ? C19 C20 1.389(6) . ? C43 H43 0.9500 . ? C43 C44 1.375(6) . ? C34 H34 0.9500 . ? C34 C33 1.369(7) . ? C44 H44 0.9500 . ? C29 H29 0.9500 . ? C29 C28 1.389(7) . ? C22 H22 0.9500 . ? C22 C21 1.365(7) . ? C22 C23 1.387(7) . ? C49 H49 0.9500 . ? C49 C50 1.428(7) . ? C25 H25 0.9500 . ? C25 C26 1.389(7) . ? C46 H46 0.9500 . ? C21 H21 0.9500 . ? C21 C20 1.359(7) . ? C2 H2 0.9500 . ? C6 H6 0.9500 . ? C33 H33 0.9500 . ? C23 H23 0.9500 . ? C27 H27 0.9500 . ? C27 C28 1.382(7) . ? C27 C26 1.351(7) . ? C28 H28 0.9500 . ? C20 H20 0.9500 . ? C26 H26 0.9500 . ? C51 H51 0.9500 . ? C51 C52 1.361(7) . ? C51 C50 1.355(8) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C52 H52 0.9500 . ? C50 H50 0.9500 . ? C38 H38 0.9500 . ? C38 C39 1.383(7) . ? C12 C13 1.522(10) . ? C12 C15 1.522(9) . ? C12 C14 1.585(10) . ? C40 H40 0.9500 . ? C40 C39 1.367(7) . ? C39 H39 0.9500 . ? C13 C12A 1.52(4) . ? C13 H13A 1.05(5) . ? C13 H13B 0.99(6) . ? C13 H13C 1.00(2) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C12A C15A 1.485(19) . ? C12A C14A 1.59(2) . ? C15A H15D 0.9800 . ? C15A H15E 0.9800 . ? C15A H15F 0.9800 . ? C14A H14D 0.9800 . ? C14A H14E 0.9800 . ? C14A H14F 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ru1 P1 C18 C19 6.1(4) . . . . ? Ru1 P1 C18 C23 -175.3(3) . . . . ? Ru1 P1 C30 C31 -78.4(4) . . . . ? Ru1 P1 C30 C35 91.2(4) . . . . ? Ru1 P1 C24 C29 133.3(4) . . . . ? Ru1 P1 C24 C25 -52.3(4) . . . . ? Ru1 P2 C48 C53 -66.0(4) . . . . ? Ru1 P2 C48 C49 113.2(4) . . . . ? Ru1 P2 C36 C41 112.2(4) . . . . ? Ru1 P2 C36 C37 -64.2(5) . . . . ? Ru1 P2 C42 C47 -24.9(5) . . . . ? Ru1 P2 C42 C43 159.7(4) . . . . ? Ru1 N2 C8 C9 5.8(5) . . . . ? Ru1 N2 C8 C7 -175.1(4) . . . . ? Ru1 N2 C5 N1 -3.6(6) . . . . ? Ru1 N2 C5 C4 176.3(3) . . . . ? Ru1 N3 C9 C8 -5.9(5) . . . . ? Ru1 N3 C9 C10 175.7(3) . . . . ? Ru1 N3 N4 C11 -174.6(4) . . . . ? Ru1 N3 N4 C16 13.2(7) . . . . ? P1 C18 C19 C20 179.5(3) . . . . ? P1 C18 C23 C22 -178.6(4) . . . . ? P1 C30 C31 C32 172.1(4) . . . . ? P1 C30 C35 C34 -171.4(4) . . . . ? P1 C24 C29 C28 177.2(4) . . . . ? P1 C24 C25 C26 -176.5(4) . . . . ? P2 C48 C53 C52 -179.2(4) . . . . ? P2 C48 C49 C50 179.6(4) . . . . ? P2 C36 C41 C40 -177.5(5) . . . . ? P2 C36 C37 C38 179.3(5) . . . . ? P2 C42 C43 C44 174.9(4) . . . . ? N2 C8 C9 N3 -0.1(6) . . . . ? N2 C8 C9 C10 178.0(5) . . . . ? N2 C8 C7 C6 -0.9(7) . . . . ? N1 C1 C2 C3 -0.3(8) . . . . ? N3 C9 C10 C11 0.6(6) . . . . ? N3 N4 C11 C10 -0.3(6) . . . . ? N3 N4 C11 C12 -176.7(6) . . . . ? N3 N4 C11 C12A 156.5(15) . . . . ? C8 N2 C5 N1 -176.5(4) . . . . ? C8 N2 C5 C4 3.4(6) . . . . ? C8 C9 C10 C11 -177.6(5) . . . . ? C8 C7 C6 C4 1.1(7) . . . . ? C9 N3 N4 C11 0.6(5) . . . . ? C9 N3 N4 C16 -171.6(4) . . . . ? C9 C8 C7 C6 178.2(4) . . . . ? C9 C10 C11 N4 -0.2(6) . . . . ? C9 C10 C11 C12 176.0(6) . . . . ? C9 C10 C11 C12A -158.2(15) . . . . ? N4 N3 C9 C8 177.7(4) . . . . ? N4 N3 C9 C10 -0.7(5) . . . . ? N4 C11 C12 C13 179.9(6) . . . . ? N4 C11 C12 C15 -58.0(9) . . . . ? N4 C11 C12 C14 64.2(8) . . . . ? N4 C11 C12A C13 164.7(10) . . . . ? N4 C11 C12A C15A -63(3) . . . . ? N4 C11 C12A C14A 66(2) . . . . ? C4 C3 C2 C1 0.2(8) . . . . ? C18 P1 C30 C31 154.8(4) . . . . ? C18 P1 C30 C35 -35.6(4) . . . . ? C18 P1 C24 C29 -98.4(4) . . . . ? C18 P1 C24 C25 75.9(4) . . . . ? C18 C19 C20 C21 -0.6(7) . . . . ? C30 P1 C18 C19 129.1(4) . . . . ? C30 P1 C18 C23 -52.3(4) . . . . ? C30 P1 C24 C29 7.8(5) . . . . ? C30 P1 C24 C25 -177.8(4) . . . . ? C30 C31 C32 C33 -1.4(7) . . . . ? C30 C35 C34 C33 0.0(8) . . . . ? C5 N2 C8 C9 179.5(4) . . . . ? C5 N2 C8 C7 -1.4(7) . . . . ? C5 N1 C1 C2 -0.3(7) . . . . ? C5 C4 C3 C2 0.6(7) . . . . ? C5 C4 C6 C7 0.8(7) . . . . ? C48 P2 C36 C41 -119.8(5) . . . . ? C48 P2 C36 C37 63.7(5) . . . . ? C48 P2 C42 C47 -146.8(4) . . . . ? C48 P2 C42 C43 37.8(5) . . . . ? C48 C53 C52 C51 -1.7(8) . . . . ? C48 C49 C50 C51 1.2(8) . . . . ? C47 C42 C43 C44 -0.7(8) . . . . ? C31 C30 C35 C34 -1.5(7) . . . . ? C31 C32 C33 C34 -0.1(8) . . . . ? C36 P2 C48 C53 163.4(4) . . . . ? C36 P2 C48 C49 -17.5(5) . . . . ? C36 P2 C42 C47 103.9(4) . . . . ? C36 P2 C42 C43 -71.5(4) . . . . ? C36 C41 C40 C39 -1.0(9) . . . . ? C36 C37 C38 C39 -2.4(10) . . . . ? C35 C30 C31 C32 2.2(7) . . . . ? C35 C34 C33 C32 0.8(8) . . . . ? C1 N1 C5 N2 -179.1(4) . . . . ? C1 N1 C5 C4 1.1(7) . . . . ? C10 C11 C12 C13 4.3(11) . . . . ? C10 C11 C12 C15 126.4(7) . . . . ? C10 C11 C12 C14 -111.5(8) . . . . ? C10 C11 C12A C13 -42(2) . . . . ? C10 C11 C12A C15A 91(3) . . . . ? C10 C11 C12A C14A -140.4(18) . . . . ? C24 P1 C18 C19 -121.8(4) . . . . ? C24 P1 C18 C23 56.8(4) . . . . ? C24 P1 C30 C31 50.3(4) . . . . ? C24 P1 C30 C35 -140.1(4) . . . . ? C24 C29 C28 C27 -0.6(8) . . . . ? C24 C25 C26 C27 -1.6(9) . . . . ? C3 C4 C5 N2 178.9(4) . . . . ? C3 C4 C5 N1 -1.2(7) . . . . ? C3 C4 C6 C7 178.6(5) . . . . ? C42 P2 C48 C53 58.1(4) . . . . ? C42 P2 C48 C49 -122.7(4) . . . . ? C42 P2 C36 C41 -15.6(5) . . . . ? C42 P2 C36 C37 167.9(4) . . . . ? C42 C47 C46 C45 0.0(7) . . . . ? C42 C43 C44 C45 0.7(8) . . . . ? C41 C36 C37 C38 2.7(8) . . . . ? C41 C40 C39 C38 1.2(10) . . . . ? C37 C36 C41 C40 -1.0(8) . . . . ? C37 C38 C39 C40 0.5(10) . . . . ? C7 C8 C9 N3 -179.3(4) . . . . ? C7 C8 C9 C10 -1.2(8) . . . . ? C53 C48 C49 C50 -1.3(7) . . . . ? C19 C18 C23 C22 0.0(7) . . . . ? C44 C45 C46 C47 -0.1(7) . . . . ? C29 C24 C25 C26 -1.9(8) . . . . ? C22 C21 C20 C19 -0.6(8) . . . . ? C49 C48 C53 C52 1.6(8) . . . . ? C25 C24 C29 C28 2.9(7) . . . . ? C46 C47 C42 P2 -175.1(4) . . . . ? C46 C47 C42 C43 0.4(7) . . . . ? C46 C45 C44 C43 -0.3(8) . . . . ? C21 C22 C23 C18 -1.2(8) . . . . ? C6 C4 C5 N2 -3.2(7) . . . . ? C6 C4 C5 N1 176.7(4) . . . . ? C6 C4 C3 C2 -177.2(5) . . . . ? C23 C18 C19 C20 0.8(7) . . . . ? C23 C22 C21 C20 1.5(8) . . . . ? C28 C27 C26 C25 4.0(9) . . . . ? C26 C27 C28 C29 -2.9(8) . . . . ? C16 N4 C11 C10 170.7(5) . . . . ? C16 N4 C11 C12 -5.7(10) . . . . ? C16 N4 C11 C12A -32.5(17) . . . . ? C52 C51 C50 C49 -1.2(8) . . . . ? C50 C51 C52 C53 1.5(8) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.755 -0.051 -0.755 923.5 318.7 '4 DCM'