data_scaled_a _publ_contact_author_name 'Hosea Nelson' _publ_contact_author_address ;Department of Chemistry and Biochemistry University of California, Los Angeles ; _publ_contact_author_email hosea@chem.ucla.edu loop_ _publ_author_name _publ_author_address 'Nelson, Hosea M.' ;Department of Chemistry and Biochemistry University of California, Los Angeles ; 'Asay, Matthew' ;Department of Chemistry and Biochemistry University of California, Los Angeles ; 'Jones, Chris' ;Department of Chemistry and Biochemistry University of California, Los Angeles ; 'Kim, Lee Joon' ;Department of Chemistry and Biochemistry University of California, Los Angeles ; 'Saha, Ambarneil' ;Department of Chemistry and Biochemistry University of California, Los Angeles ; 'Rodriguez, Jose' ;Department of Chemistry and Biochemistry University of California, Los Angeles ; 'Cascio, Duilio' ;Department of Chemistry and Biochemistry University of California, Los Angeles ; 'Fulton, Tyler' ;Department of Chemistry California Institute of Technology ; 'Stoltz, Brian' ;Department of Chemistry California Institute of Technology ; 'Jack F. Kleinsasser' ;Department of Chemistry University of California, Riverside ; 'Kevin R. Berkly' ;Department of Chemistry University of California, Riverside ; 'Matthew P. Conley' ;Department of Chemistry University of California, Riverside ; 'Vincent Lavallo' ;Department of Chemistry University of California, Riverside ; _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic 'Tris(triphenylphosphine)rhodium carbonyl hydride' _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C220 H184 O4 P12 Rh4' _chemical_formula_weight 3675.11 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Rh' 'Rh' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/n' _space_group_name_Hall '-P 2yn' _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. ; 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' _cell_length_a 10.010(2) _cell_length_b 31.780(6) _cell_length_c 13.340(3) _cell_angle_alpha 90.00(3) _cell_angle_beta 90.15(3) _cell_angle_gamma 90.00(3) _cell_volume 4243.7(15) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3377 _cell_measurement_theta_min 0.059 _cell_measurement_theta_max 0.564 _exptl_crystal_description 'nano crystals' _exptl_crystal_colour yellow _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.435 _exptl_crystal_F_000 761 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.001 _exptl_crystal_size_mid 0.0007 _exptl_crystal_size_min 0.0005 _exptl_absorpt_coefficient_mu 0.000 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.0 _exptl_absorpt_correction_T_max 0.0 _exptl_absorpt_process_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.01969 _diffrn_radiation_type '300 KeV electrons' _diffrn_source 'electron microscope FEG' _diffrn_measurement_device_type 'Technai F-30' _diffrn_measurement_method 'continuous rotation' _diffrn_detector_area_resol_mean 32 _diffrn_reflns_number 19642 _diffrn_reflns_av_unetI/netI 0.1459 _diffrn_reflns_av_R_equivalents 0.1867 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 0.059 _diffrn_reflns_theta_max 0.564 _diffrn_reflns_theta_full 0.564 _diffrn_measured_fraction_theta_max 0.761 _diffrn_measured_fraction_theta_full 0.761 _diffrn_reflns_Laue_measured_fraction_max 0.761 _diffrn_reflns_Laue_measured_fraction_full 0.761 _diffrn_reflns_point_group_measured_fraction_max 0.761 _diffrn_reflns_point_group_measured_fraction_full 0.761 _reflns_number_total 3377 _reflns_number_gt 2580 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _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. ; _computing_data_collection TVIPS _computing_cell_refinement 'XSCALE XDS' _computing_data_reduction XDSCONV _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ShelxLe _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary Direct _atom_sites_solution_secondary Difmap _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_extinction_coef 662(25) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3377 _refine_ls_number_parameters 546 _refine_ls_number_restraints 45 _refine_ls_R_factor_all 0.1604 _refine_ls_R_factor_gt 0.1324 _refine_ls_wR_factor_ref 0.3401 _refine_ls_wR_factor_gt 0.3182 _refine_ls_goodness_of_fit_ref 1.674 _refine_ls_restrained_S_all 1.665 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_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 H1 H 0.374(5) 0.6271(18) 0.272(6) 0.073(17) Uiso 1 1 d . . . . . Rh1 Rh 0.2266(2) 0.61270(7) 0.2762(2) 0.0431(10) Uani 1 1 d . . . . . P001 P 0.1842(4) 0.67583(16) 0.2111(5) 0.0420(19) Uani 1 1 d . . . . . P002 P 0.2801(5) 0.61162(16) 0.4441(6) 0.046(2) Uani 1 1 d . . . . . P003 P 0.3124(5) 0.56584(16) 0.1648(5) 0.049(2) Uani 1 1 d . . . . . O1 O -0.0406(11) 0.5744(4) 0.3004(14) 0.099(6) Uani 1 1 d . . . . . C1 C 0.0577(11) 0.5900(3) 0.2930(11) 0.056(4) Uani 1 1 d . . . . . C2 C 0.2350(11) 0.6841(4) 0.0789(13) 0.062(5) Uani 1 1 d D . . . . C3 C 0.1827(14) 0.6583(4) 0.0120(17) 0.077(5) Uani 1 1 d D . . . . H3 H 0.120618 0.638362 0.032525 0.092 Uiso 1 1 calc R U . . . C4 C 0.218(2) 0.6604(5) -0.0872(17) 0.101(7) Uani 1 1 d D . . . . H4 H 0.182380 0.640855 -0.131854 0.122 Uiso 1 1 calc R U . . . C5 C 0.301(2) 0.6892(8) -0.121(2) 0.128(9) Uani 1 1 d D . . . . H5 H 0.322796 0.691307 -0.188335 0.154 Uiso 1 1 calc R U . . . C6 C 0.351(3) 0.7144(7) -0.054(2) 0.159(12) Uani 1 1 d D . . . . H6 H 0.411888 0.734683 -0.073895 0.191 Uiso 1 1 calc R U . . . C7 C 0.3160(15) 0.7122(5) 0.0459(15) 0.101(7) Uani 1 1 d D . . . . H7 H 0.352168 0.731643 0.090504 0.122 Uiso 1 1 calc R U . . . C8 C 0.0151(10) 0.6939(3) 0.2050(8) 0.045(4) Uani 1 1 d D . . . . C9 C -0.0276(11) 0.7219(4) 0.1328(12) 0.065(5) Uani 1 1 d D . . . . H9 H 0.031641 0.730771 0.083535 0.078 Uiso 1 1 calc R U . . . C10 C -0.1511(12) 0.7363(4) 0.1325(13) 0.077(5) Uani 1 1 d D . . . . H10 H -0.176593 0.755415 0.083226 0.092 Uiso 1 1 calc R U . . . C11 C -0.2396(13) 0.7244(4) 0.1999(12) 0.082(6) Uani 1 1 d D . . . . H11 H -0.325234 0.735701 0.200719 0.098 Uiso 1 1 calc R U . . . C12 C -0.2018(11) 0.6955(4) 0.2670(14) 0.089(7) Uani 1 1 d D . . . . H12 H -0.265669 0.685065 0.310968 0.107 Uiso 1 1 calc R U . . . C13 C -0.0782(10) 0.6810(4) 0.2740(12) 0.069(5) Uani 1 1 d D . . . . H13 H -0.054789 0.662298 0.324808 0.083 Uiso 1 1 calc R U . . . C14 C 0.2670(9) 0.7185(3) 0.2732(11) 0.052(4) Uani 1 1 d D . . . . C15 C 0.2035(12) 0.7543(4) 0.2930(13) 0.074(6) Uani 1 1 d D . . . . H15 H 0.116824 0.758267 0.269517 0.089 Uiso 1 1 calc R U . . . C16 C 0.2636(15) 0.7849(4) 0.3469(15) 0.090(6) Uani 1 1 d D . . . . H16 H 0.216540 0.809407 0.361298 0.107 Uiso 1 1 calc R U . . . C17 C 0.3883(14) 0.7809(4) 0.3797(14) 0.081(5) Uani 1 1 d D . . . . H17 H 0.428461 0.802048 0.417412 0.097 Uiso 1 1 calc R U . . . C18 C 0.4536(13) 0.7461(5) 0.3575(13) 0.079(6) Uani 1 1 d D . . . . H18 H 0.542274 0.743101 0.377317 0.095 Uiso 1 1 calc R U . . . C19 C 0.3934(10) 0.7149(4) 0.3064(13) 0.071(5) Uani 1 1 d D . . . . H19 H 0.440353 0.690167 0.293856 0.085 Uiso 1 1 calc R U . . . C20 C 0.1799(10) 0.6423(3) 0.5270(11) 0.053(4) Uani 1 1 d D . . . . C21 C 0.1235(18) 0.6301(5) 0.6110(14) 0.107(7) Uani 1 1 d D . . . . H21 H 0.139579 0.602592 0.631159 0.129 Uiso 1 1 calc R U . . . C22 C 0.0436(15) 0.6538(5) 0.6717(14) 0.097(7) Uani 1 1 d D . . . . H22 H 0.014112 0.643918 0.733448 0.117 Uiso 1 1 calc R U . . . C23 C 0.0108(14) 0.6913(4) 0.6381(13) 0.077(5) Uani 1 1 d D . . . . H23 H -0.046214 0.708275 0.675291 0.092 Uiso 1 1 calc R U . . . C24 C 0.0581(15) 0.7049(4) 0.5522(15) 0.095(7) Uani 1 1 d D . . . . H24 H 0.036723 0.731834 0.530427 0.114 Uiso 1 1 calc R U . . . C25 C 0.1392(12) 0.6796(3) 0.4937(12) 0.072(5) Uani 1 1 d D . . . . H25 H 0.165476 0.688856 0.430638 0.086 Uiso 1 1 calc R U . . . C26 C 0.2778(8) 0.5642(3) 0.5140(11) 0.052(4) Uani 1 1 d D . . . . C27 C 0.1593(11) 0.5441(4) 0.5223(13) 0.079(6) Uani 1 1 d D . . . . H27 H 0.085241 0.554510 0.488044 0.095 Uiso 1 1 calc R U . . . C28 C 0.1468(14) 0.5101(4) 0.5781(13) 0.080(6) Uani 1 1 d D . . . . H28 H 0.062778 0.499163 0.592496 0.096 Uiso 1 1 calc R U . . . C29 C 0.2573(13) 0.4916(4) 0.6135(15) 0.090(6) Uani 1 1 d D . . . . H29 H 0.250859 0.465870 0.646417 0.107 Uiso 1 1 calc R U . . . C30 C 0.3778(12) 0.5098(4) 0.6020(13) 0.074(6) Uani 1 1 d D . . . . H30 H 0.453766 0.497060 0.628532 0.089 Uiso 1 1 calc R U . . . C31 C 0.3876(10) 0.5457(4) 0.5528(13) 0.070(5) Uani 1 1 d D . . . . H31 H 0.470786 0.558277 0.544858 0.084 Uiso 1 1 calc R U . . . C32 C 0.4455(10) 0.6278(3) 0.4761(10) 0.056(4) Uani 1 1 d D . . . . C33 C 0.5500(10) 0.6153(4) 0.4187(12) 0.073(5) Uani 1 1 d D . . . . H33 H 0.531375 0.600277 0.360560 0.088 Uiso 1 1 calc R U . . . C34 C 0.6797(13) 0.6234(5) 0.4407(18) 0.106(8) Uani 1 1 d D . . . . H34 H 0.747527 0.612570 0.400848 0.127 Uiso 1 1 calc R U . . . C35 C 0.7092(14) 0.6474(5) 0.5211(14) 0.106(8) Uani 1 1 d D . . . . H35 H 0.797160 0.654025 0.537192 0.127 Uiso 1 1 calc R U . . . C36 C 0.6074(15) 0.6614(5) 0.5773(16) 0.103(7) Uani 1 1 d D . . . . H36 H 0.626512 0.678108 0.632762 0.124 Uiso 1 1 calc R U . . . C37 C 0.4787(13) 0.6523(4) 0.5569(13) 0.080(5) Uani 1 1 d D . . . . H37 H 0.411651 0.662725 0.598092 0.096 Uiso 1 1 calc R U . . . C38 C 0.3084(10) 0.5134(3) 0.2006(10) 0.054(4) Uani 1 1 d D . . . . C39 C 0.2737(13) 0.5023(4) 0.2957(14) 0.078(6) Uani 1 1 d D . . . . H39 H 0.253081 0.523220 0.341736 0.094 Uiso 1 1 calc R U . . . C40 C 0.2687(14) 0.4623(5) 0.3243(14) 0.092(7) Uani 1 1 d D . . . . H40 H 0.244394 0.455144 0.389299 0.110 Uiso 1 1 calc R U . . . C41 C 0.2989(16) 0.4332(4) 0.2580(13) 0.091(7) Uani 1 1 d D . . . . H41 H 0.297663 0.405047 0.277346 0.109 Uiso 1 1 calc R U . . . C42 C 0.3312(14) 0.4429(4) 0.1642(14) 0.076(5) Uani 1 1 d D . . . . H42 H 0.350520 0.421352 0.119260 0.092 Uiso 1 1 calc R U . . . C43 C 0.3366(11) 0.4824(4) 0.1335(12) 0.072(5) Uani 1 1 d D . . . . H43 H 0.359007 0.488801 0.067620 0.086 Uiso 1 1 calc R U . . . C44 C 0.4872(9) 0.5751(3) 0.1343(11) 0.060(5) Uani 1 1 d D . . . . C45 C 0.5893(10) 0.5486(4) 0.1505(14) 0.083(6) Uani 1 1 d D . . . . H45 H 0.570854 0.522026 0.176069 0.100 Uiso 1 1 calc R U . . . C46 C 0.7156(10) 0.5586(5) 0.1317(17) 0.112(8) Uani 1 1 d D . . . . H46 H 0.781892 0.538686 0.143789 0.134 Uiso 1 1 calc R U . . . C47 C 0.7506(12) 0.5966(4) 0.0956(16) 0.094(7) Uani 1 1 d D . . . . H47 H 0.838697 0.603796 0.081823 0.113 Uiso 1 1 calc R U . . . C48 C 0.6478(12) 0.6234(4) 0.0812(12) 0.075(5) Uani 1 1 d D . . . . H48 H 0.666028 0.650145 0.056543 0.090 Uiso 1 1 calc R U . . . C49 C 0.5224(12) 0.6133(4) 0.1004(14) 0.073(5) Uani 1 1 d D . . . . H49 H 0.456119 0.633394 0.090153 0.088 Uiso 1 1 calc R U . . . C50 C 0.2373(11) 0.5602(3) 0.0409(12) 0.050(4) Uani 1 1 d D . . . . C51 C 0.1042(13) 0.5547(4) 0.0378(14) 0.073(5) Uani 1 1 d D . . . . H51 H 0.055113 0.555138 0.096900 0.087 Uiso 1 1 calc R U . . . C52 C 0.0409(18) 0.5484(4) -0.0514(18) 0.090(6) Uani 1 1 d D . . . . H52 H -0.050509 0.543078 -0.052034 0.108 Uiso 1 1 calc R U . . . C53 C 0.1096(17) 0.5497(4) -0.1408(18) 0.100(7) Uani 1 1 d D . . . . H53 H 0.066098 0.546169 -0.201927 0.120 Uiso 1 1 calc R U . . . C54 C 0.244(2) 0.5564(4) -0.1359(15) 0.086(5) Uani 1 1 d D . . . . H54 H 0.293695 0.558574 -0.194607 0.103 Uiso 1 1 calc R U . . . C55 C 0.3064(14) 0.5598(4) -0.0448(17) 0.083(6) Uani 1 1 d D . . . . H55 H 0.398999 0.561931 -0.042456 0.100 Uiso 1 1 calc R U . . . 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 Rh1 0.0487(13) 0.0432(17) 0.037(3) 0.0021(10) 0.0049(12) 0.0018(9) P001 0.048(3) 0.038(4) 0.041(7) 0.005(3) 0.006(3) 0.000(2) P002 0.055(3) 0.039(4) 0.044(7) -0.006(3) 0.000(3) 0.003(2) P003 0.050(3) 0.044(4) 0.053(8) -0.006(3) 0.006(3) -0.002(2) O1 0.058(6) 0.112(11) 0.13(2) 0.051(9) -0.008(7) -0.035(6) C1 0.050(6) 0.058(8) 0.060(15) 0.022(6) 0.008(6) -0.010(5) C2 0.071(7) 0.066(9) 0.049(18) 0.011(8) -0.001(8) -0.021(6) C3 0.111(10) 0.054(10) 0.07(2) 0.010(8) -0.013(11) -0.013(7) C4 0.169(16) 0.077(13) 0.06(3) 0.010(9) -0.031(14) 0.000(11) C5 0.171(19) 0.18(3) 0.03(3) 0.005(17) -0.039(16) 0.001(17) C6 0.25(3) 0.17(2) 0.06(3) 0.000(15) 0.09(2) -0.102(18) C7 0.122(11) 0.120(14) 0.06(2) -0.021(9) 0.035(12) -0.065(10) C8 0.057(6) 0.049(8) 0.029(14) -0.007(5) -0.008(6) -0.003(5) C9 0.072(8) 0.073(9) 0.050(17) 0.031(7) 0.004(7) 0.005(6) C10 0.076(8) 0.060(9) 0.094(19) 0.023(7) 0.014(9) 0.016(7) C11 0.069(8) 0.077(11) 0.10(2) -0.002(9) 0.027(9) 0.018(7) C12 0.070(8) 0.057(9) 0.14(2) 0.046(10) 0.002(9) 0.009(6) C13 0.054(7) 0.073(9) 0.081(17) 0.024(7) 0.026(8) 0.015(6) C14 0.070(7) 0.047(9) 0.037(14) -0.005(5) -0.008(7) -0.008(6) C15 0.081(7) 0.046(9) 0.10(2) -0.018(8) -0.007(8) -0.014(7) C16 0.098(10) 0.065(11) 0.11(2) 0.017(9) 0.009(11) -0.006(8) C17 0.118(12) 0.070(12) 0.056(19) -0.008(7) -0.022(10) -0.021(9) C18 0.080(8) 0.075(11) 0.08(2) 0.011(8) 0.006(9) -0.011(8) C19 0.048(7) 0.053(9) 0.111(19) 0.012(7) -0.010(7) -0.016(5) C20 0.071(7) 0.044(8) 0.046(16) 0.006(6) 0.011(7) 0.017(5) C21 0.166(15) 0.071(11) 0.08(2) 0.005(9) 0.073(14) 0.037(10) C22 0.130(11) 0.082(12) 0.08(2) 0.024(10) 0.041(11) 0.021(9) C23 0.095(9) 0.085(12) 0.05(2) -0.022(8) 0.026(10) 0.018(8) C24 0.111(11) 0.064(10) 0.11(2) 0.003(9) 0.040(12) 0.045(8) C25 0.108(9) 0.042(9) 0.066(18) 0.029(7) 0.021(9) -0.005(7) C26 0.049(6) 0.036(7) 0.069(14) -0.010(5) 0.010(6) 0.005(5) C27 0.068(8) 0.058(9) 0.11(2) 0.032(8) -0.026(8) 0.001(6) C28 0.101(9) 0.049(9) 0.09(2) 0.016(8) -0.023(10) -0.018(7) C29 0.133(12) 0.070(10) 0.065(19) 0.033(8) -0.025(11) -0.024(10) C30 0.068(7) 0.056(9) 0.099(19) 0.038(8) 0.007(8) -0.006(6) C31 0.047(6) 0.084(11) 0.079(18) 0.016(8) 0.010(7) 0.000(6) C32 0.044(6) 0.042(8) 0.081(16) 0.014(6) -0.018(7) 0.002(5) C33 0.049(7) 0.093(11) 0.077(19) -0.007(7) -0.002(8) -0.012(6) C34 0.072(10) 0.105(15) 0.14(3) 0.024(12) -0.023(11) -0.019(8) C35 0.065(9) 0.107(14) 0.14(3) 0.046(12) -0.037(12) -0.036(9) C36 0.084(10) 0.133(16) 0.09(3) -0.017(11) -0.020(11) -0.019(9) C37 0.097(10) 0.057(9) 0.086(19) -0.024(8) -0.021(9) -0.015(7) C38 0.064(6) 0.043(8) 0.055(17) 0.000(7) 0.009(7) 0.004(5) C39 0.106(9) 0.039(10) 0.09(2) 0.017(8) 0.026(10) 0.016(6) C40 0.116(10) 0.063(12) 0.10(2) 0.031(11) 0.035(11) 0.003(8) C41 0.136(12) 0.030(9) 0.11(3) -0.007(10) -0.004(12) 0.016(8) C42 0.134(11) 0.061(12) 0.03(2) 0.004(8) 0.018(10) 0.001(7) C43 0.096(8) 0.035(8) 0.08(2) 0.000(8) 0.004(8) 0.015(6) C44 0.044(6) 0.045(8) 0.091(16) -0.006(6) 0.009(6) 0.003(5) C45 0.051(7) 0.066(9) 0.13(2) 0.022(8) 0.000(8) 0.008(6) C46 0.030(7) 0.096(13) 0.21(3) 0.001(11) 0.003(8) 0.002(6) C47 0.051(7) 0.091(12) 0.14(2) 0.001(10) 0.003(8) -0.016(8) C48 0.075(8) 0.056(9) 0.093(18) 0.011(7) 0.041(8) -0.011(7) C49 0.087(9) 0.062(10) 0.071(18) 0.001(7) 0.026(8) 0.004(7) C50 0.048(7) 0.065(9) 0.036(15) 0.002(6) 0.004(7) 0.013(5) C51 0.085(10) 0.077(11) 0.06(2) -0.016(7) 0.005(9) -0.009(7) C52 0.092(11) 0.098(13) 0.08(2) -0.010(10) 0.012(14) 0.014(8) C53 0.101(12) 0.081(12) 0.12(3) -0.012(9) -0.048(14) 0.012(8) C54 0.153(17) 0.075(11) 0.03(2) 0.002(7) 0.022(12) 0.003(9) C55 0.064(8) 0.077(11) 0.11(2) -0.005(9) -0.014(12) 0.009(6) _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 Rh1 C1 1.853(11) . ? Rh1 P001 2.226(6) . ? Rh1 P003 2.274(7) . ? Rh1 P002 2.302(8) . ? P001 C14 1.789(12) . ? P001 C8 1.790(11) . ? P001 C2 1.856(18) . ? P002 C26 1.773(13) . ? P002 C32 1.784(11) . ? P002 C20 1.785(14) . ? P003 C38 1.733(13) . ? P003 C44 1.821(11) . ? P003 C50 1.822(16) . ? O1 C1 1.106(13) . ? C2 C7 1.287(17) . ? C2 C3 1.317(19) . ? C3 C4 1.37(2) . ? C4 C5 1.32(2) . ? C5 C6 1.30(3) . ? C6 C7 1.38(2) . ? C8 C13 1.376(13) . ? C8 C9 1.378(13) . ? C9 C10 1.318(13) . ? C10 C11 1.320(14) . ? C11 C12 1.335(15) . ? C12 C13 1.324(13) . ? C14 C15 1.331(13) . ? C14 C19 1.345(13) . ? C15 C16 1.351(17) . ? C16 C17 1.328(15) . ? C17 C18 1.320(15) . ? C18 C19 1.345(17) . ? C20 C21 1.314(15) . ? C20 C25 1.331(13) . ? C21 C22 1.365(16) . ? C22 C23 1.315(15) . ? C23 C24 1.314(16) . ? C24 C25 1.384(16) . ? C26 C31 1.349(13) . ? C26 C27 1.351(13) . ? C27 C28 1.319(15) . ? C28 C29 1.338(14) . ? C29 C30 1.346(13) . ? C30 C31 1.320(14) . ? C32 C33 1.356(13) . ? C32 C37 1.370(15) . ? C33 C34 1.355(15) . ? C34 C35 1.348(18) . ? C35 C36 1.342(16) . ? C36 C37 1.348(15) . ? C38 C39 1.363(15) . ? C38 C43 1.363(14) . ? C39 C40 1.326(14) . ? C40 C41 1.317(16) . ? C41 C42 1.329(16) . ? C42 C43 1.322(14) . ? C44 C45 1.341(12) . ? C44 C49 1.344(13) . ? C45 C46 1.327(14) . ? C46 C47 1.347(15) . ? C47 C48 1.349(14) . ? C48 C49 1.322(14) . ? C50 C55 1.338(17) . ? C50 C51 1.345(15) . ? C51 C52 1.361(19) . ? C52 C53 1.380(19) . ? C53 C54 1.365(18) . ? C54 C55 1.368(19) . ? 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 C1 Rh1 P001 103.0(4) . . ? C1 Rh1 P003 99.8(5) . . ? P001 Rh1 P003 114.0(3) . . ? C1 Rh1 P002 95.0(5) . . ? P001 Rh1 P002 115.9(2) . . ? P003 Rh1 P002 122.6(2) . . ? C14 P001 C8 102.4(5) . . ? C14 P001 C2 101.9(6) . . ? C8 P001 C2 99.9(6) . . ? C14 P001 Rh1 114.5(5) . . ? C8 P001 Rh1 119.1(4) . . ? C2 P001 Rh1 116.4(5) . . ? C26 P002 C32 97.6(5) . . ? C26 P002 C20 97.4(6) . . ? C32 P002 C20 102.6(6) . . ? C26 P002 Rh1 121.4(5) . . ? C32 P002 Rh1 116.2(5) . . ? C20 P002 Rh1 117.7(5) . . ? C38 P003 C44 103.8(5) . . ? C38 P003 C50 98.4(6) . . ? C44 P003 C50 102.0(7) . . ? C38 P003 Rh1 116.1(5) . . ? C44 P003 Rh1 113.9(5) . . ? C50 P003 Rh1 120.1(4) . . ? O1 C1 Rh1 176.1(13) . . ? C7 C2 C3 116.8(19) . . ? C7 C2 P001 126.7(14) . . ? C3 C2 P001 116.6(13) . . ? C2 C3 C4 121.4(15) . . ? C5 C4 C3 122(2) . . ? C6 C5 C4 116(3) . . ? C5 C6 C7 123(2) . . ? C2 C7 C6 121.7(16) . . ? C13 C8 C9 116.8(10) . . ? C13 C8 P001 121.1(8) . . ? C9 C8 P001 122.0(8) . . ? C10 C9 C8 121.0(12) . . ? C9 C10 C11 122.0(13) . . ? C10 C11 C12 117.7(12) . . ? C13 C12 C11 123.4(13) . . ? C12 C13 C8 118.9(12) . . ? C15 C14 C19 117.2(11) . . ? C15 C14 P001 121.3(8) . . ? C19 C14 P001 121.5(9) . . ? C14 C15 C16 120.7(12) . . ? C17 C16 C15 121.6(13) . . ? C18 C17 C16 118.2(14) . . ? C17 C18 C19 120.7(12) . . ? C14 C19 C18 121.6(12) . . ? C21 C20 C25 114.5(12) . . ? C21 C20 P002 127.7(9) . . ? C25 C20 P002 116.9(11) . . ? C20 C21 C22 126.7(14) . . ? C23 C22 C21 116.3(15) . . ? C24 C23 C22 120.3(13) . . ? C23 C24 C25 121.0(13) . . ? C20 C25 C24 120.6(13) . . ? C31 C26 C27 118.6(11) . . ? C31 C26 P002 124.1(8) . . ? C27 C26 P002 117.2(8) . . ? C28 C27 C26 121.2(11) . . ? C27 C28 C29 118.7(12) . . ? C28 C29 C30 120.8(12) . . ? C31 C30 C29 119.7(11) . . ? C30 C31 C26 120.4(10) . . ? C33 C32 C37 115.1(11) . . ? C33 C32 P002 119.8(9) . . ? C37 C32 P002 125.1(9) . . ? C34 C33 C32 124.2(14) . . ? C35 C34 C33 119.2(16) . . ? C36 C35 C34 117.8(14) . . ? C35 C36 C37 122.8(16) . . ? C36 C37 C32 120.7(14) . . ? C39 C38 C43 118.5(13) . . ? C39 C38 P003 120.9(9) . . ? C43 C38 P003 120.7(11) . . ? C40 C39 C38 121.8(14) . . ? C41 C40 C39 118.1(16) . . ? C40 C41 C42 121.7(15) . . ? C43 C42 C41 121.5(14) . . ? C42 C43 C38 118.4(14) . . ? C45 C44 C49 114.9(10) . . ? C45 C44 P003 126.6(9) . . ? C49 C44 P003 118.3(8) . . ? C46 C45 C44 123.1(12) . . ? C45 C46 C47 122.0(12) . . ? C46 C47 C48 114.7(12) . . ? C49 C48 C47 123.0(11) . . ? C48 C49 C44 122.3(11) . . ? C55 C50 C51 119.1(16) . . ? C55 C50 P003 124.3(11) . . ? C51 C50 P003 116.6(13) . . ? C50 C51 C52 120.3(15) . . ? C51 C52 C53 121.3(16) . . ? C54 C53 C52 117(2) . . ? C53 C54 C55 120.1(15) . . ? C50 C55 C54 121.7(13) . . ? _refine_diff_density_max 0.163 _refine_diff_density_min -0.192 _refine_diff_density_rms 0.033 _shelx_res_file ; TITL scaled_a.res in P2(1)/n scaled_a.res created by SHELXL-2018/3 at 13:59:01 on 29-May-2019 REM Old TITL RhPPh3COH SG14 REM SHELXT solution in P2(1)/n: R1 0.265, Rweak 0.150, Alpha 0.125 REM 1.780 for 23 systematic absences, Orientation as input REM Formula found by SHELXT: C55 O P4 CELL 0.019687 10.0100 31.7800 13.3400 90.000 90.155 90.000 ZERR 1.000 0.0020 0.0060 0.0030 0.030 0.030 0.030 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C 0.1361 0.3731 0.5482 3.2814 1.2266 13.0456 = 0.5971 41.0202 0 0 0 0 0.68 12.011 SFAC H 0.0367 0.5608 0.1269 3.7913 0.236 13.5557 = 0.129 37.7229 0 0 0 0 0.23 1.008 SFAC O 0.1433 0.3055 0.5103 2.2683 0.937 8.2625 = 0.3923 25.6645 0 0 0 0 0.68 15.999 SFAC P 0.354 0.3941 0.9397 3.181 2.6203 15.6579 1.5707 = 49.5239 0 0 0 0 1.05 30.974 SFAC Rh 0.9175 0.3776 2.8691 3.6434 3.548 16.4538 = 2.203 74.459 0 0 0 0 1.46 101.07 UNIT 220 184 4 12 4 ACTA L.S. 50 BOND LIST 4 FMAP 2 PLAN 20 WGHT 0.100000 EXTI 637.131104 FVAR 1.25479 H1 2 0.374297 0.627142 0.272198 11.00000 0.07345 RH1 5 0.226628 0.612700 0.276175 11.00000 0.04873 0.04324 = 0.03739 0.00212 0.00490 0.00178 P001 4 0.184249 0.675832 0.211124 11.00000 0.04773 0.03762 = 0.04067 0.00548 0.00620 -0.00017 P002 4 0.280145 0.611622 0.444089 11.00000 0.05453 0.03887 = 0.04363 -0.00600 -0.00036 0.00257 P003 4 0.312407 0.565838 0.164766 11.00000 0.04958 0.04362 = 0.05347 -0.00557 0.00632 -0.00193 O1 3 -0.040602 0.574412 0.300446 11.00000 0.05752 0.11216 = 0.12592 0.05084 -0.00832 -0.03508 C1 1 0.057750 0.589962 0.292960 11.00000 0.04982 0.05809 = 0.05954 0.02184 0.00800 -0.01016 REM PHENYL SAME C2 > C7 SAME C2 C7 < C3 C2 1 0.234954 0.684056 0.078851 11.00000 0.07096 0.06615 = 0.04904 0.01113 -0.00051 -0.02089 C3 1 0.182739 0.658329 0.012044 11.00000 0.11114 0.05361 = 0.06602 0.00960 -0.01294 -0.01313 AFIX 43 H3 2 0.120618 0.638362 0.032525 11.00000 -1.20000 AFIX 0 C4 1 0.218047 0.660352 -0.087210 11.00000 0.16900 0.07693 = 0.05825 0.01015 -0.03110 -0.00010 AFIX 43 H4 2 0.182380 0.640855 -0.131854 11.00000 -1.20000 AFIX 0 C5 1 0.301020 0.689151 -0.120801 11.00000 0.17127 0.18390 = 0.02853 0.00496 -0.03894 0.00135 AFIX 43 H5 2 0.322796 0.691307 -0.188335 11.00000 -1.20000 AFIX 0 C6 1 0.350637 0.714385 -0.053785 11.00000 0.24909 0.16828 = 0.06061 0.00013 0.08679 -0.10155 AFIX 43 H6 2 0.411888 0.734683 -0.073895 11.00000 -1.20000 AFIX 0 C7 1 0.316029 0.712233 0.045859 11.00000 0.12224 0.12031 = 0.06173 -0.02106 0.03489 -0.06501 AFIX 43 H7 2 0.352168 0.731643 0.090504 11.00000 -1.20000 AFIX 0 REM PHENYL SAME C8 > C13 SAME C8 C13 < C9 C8 1 0.015112 0.693917 0.205017 11.00000 0.05694 0.04947 = 0.02873 -0.00738 -0.00839 -0.00334 C9 1 -0.027598 0.721905 0.132793 11.00000 0.07224 0.07288 = 0.04974 0.03067 0.00399 0.00462 AFIX 43 H9 2 0.031641 0.730771 0.083535 11.00000 -1.20000 AFIX 0 C10 1 -0.151058 0.736295 0.132455 11.00000 0.07570 0.06019 = 0.09440 0.02318 0.01435 0.01565 AFIX 43 H10 2 -0.176593 0.755415 0.083226 11.00000 -1.20000 AFIX 0 C11 1 -0.239572 0.724378 0.199918 11.00000 0.06859 0.07711 = 0.10047 -0.00200 0.02686 0.01800 AFIX 43 H11 2 -0.325234 0.735701 0.200719 11.00000 -1.20000 AFIX 0 C12 1 -0.201836 0.695502 0.266966 11.00000 0.06985 0.05669 = 0.14046 0.04602 0.00196 0.00929 AFIX 43 H12 2 -0.265669 0.685065 0.310968 11.00000 -1.20000 AFIX 0 C13 1 -0.078197 0.680964 0.274024 11.00000 0.05426 0.07261 = 0.08141 0.02445 0.02608 0.01549 AFIX 43 H13 2 -0.054789 0.662298 0.324808 11.00000 -1.20000 AFIX 0 REM PHENYL SAME C14 > C19 SAME C14 C19 < C15 C14 1 0.266962 0.718451 0.273167 11.00000 0.07028 0.04736 = 0.03749 -0.00527 -0.00781 -0.00809 C15 1 0.203468 0.754284 0.292999 11.00000 0.08129 0.04636 = 0.09575 -0.01833 -0.00715 -0.01385 AFIX 43 H15 2 0.116824 0.758267 0.269517 11.00000 -1.20000 AFIX 0 C16 1 0.263583 0.784919 0.346875 11.00000 0.09822 0.06511 = 0.10530 0.01726 0.00922 -0.00615 AFIX 43 H16 2 0.216540 0.809407 0.361298 11.00000 -1.20000 AFIX 0 C17 1 0.388284 0.780899 0.379741 11.00000 0.11782 0.07011 = 0.05559 -0.00763 -0.02227 -0.02137 AFIX 43 H17 2 0.428461 0.802048 0.417412 11.00000 -1.20000 AFIX 0 C18 1 0.453634 0.746083 0.357495 11.00000 0.08010 0.07455 = 0.08372 0.01080 0.00601 -0.01076 AFIX 43 H18 2 0.542274 0.743101 0.377317 11.00000 -1.20000 AFIX 0 C19 1 0.393403 0.714851 0.306444 11.00000 0.04807 0.05313 = 0.11055 0.01157 -0.01026 -0.01613 AFIX 43 H19 2 0.440353 0.690167 0.293856 11.00000 -1.20000 AFIX 0 REM PHENYL SAME C20 > C25 SAME C20 C25 < C21 C20 1 0.179894 0.642282 0.526998 11.00000 0.07083 0.04408 = 0.04560 0.00647 0.01117 0.01670 C21 1 0.123451 0.630146 0.611003 11.00000 0.16649 0.07105 = 0.08420 0.00454 0.07279 0.03704 AFIX 43 H21 2 0.139579 0.602592 0.631159 11.00000 -1.20000 AFIX 0 C22 1 0.043629 0.653784 0.671724 11.00000 0.13014 0.08214 = 0.08026 0.02374 0.04052 0.02132 AFIX 43 H22 2 0.014112 0.643918 0.733448 11.00000 -1.20000 AFIX 0 C23 1 0.010784 0.691281 0.638099 11.00000 0.09512 0.08492 = 0.05107 -0.02178 0.02589 0.01795 AFIX 43 H23 2 -0.046214 0.708275 0.675291 11.00000 -1.20000 AFIX 0 C24 1 0.058078 0.704858 0.552231 11.00000 0.11076 0.06416 = 0.11030 0.00309 0.03961 0.04497 AFIX 43 H24 2 0.036723 0.731834 0.530427 11.00000 -1.20000 AFIX 0 C25 1 0.139184 0.679632 0.493736 11.00000 0.10819 0.04199 = 0.06559 0.02854 0.02142 -0.00510 AFIX 43 H25 2 0.165476 0.688856 0.430638 11.00000 -1.20000 AFIX 0 REM PHENYL SAME C26 > C31 SAME C26 C31 < C27 C26 1 0.277758 0.564182 0.514049 11.00000 0.04886 0.03625 = 0.06948 -0.00964 0.01011 0.00452 C27 1 0.159272 0.544130 0.522293 11.00000 0.06775 0.05834 = 0.11130 0.03187 -0.02566 0.00146 AFIX 43 H27 2 0.085241 0.554510 0.488044 11.00000 -1.20000 AFIX 0 C28 1 0.146750 0.510084 0.578072 11.00000 0.10094 0.04936 = 0.08971 0.01632 -0.02263 -0.01802 AFIX 43 H28 2 0.062778 0.499163 0.592496 11.00000 -1.20000 AFIX 0 C29 1 0.257324 0.491579 0.613481 11.00000 0.13338 0.07009 = 0.06499 0.03344 -0.02535 -0.02355 AFIX 43 H29 2 0.250859 0.465870 0.646417 11.00000 -1.20000 AFIX 0 C30 1 0.377808 0.509752 0.601971 11.00000 0.06778 0.05579 = 0.09870 0.03842 0.00734 -0.00599 AFIX 43 H30 2 0.453766 0.497060 0.628532 11.00000 -1.20000 AFIX 0 C31 1 0.387648 0.545667 0.552813 11.00000 0.04733 0.08444 = 0.07925 0.01592 0.00966 0.00039 AFIX 43 H31 2 0.470786 0.558277 0.544858 11.00000 -1.20000 AFIX 0 REM PHENYL SAME C32 > C37 SAME C32 C37 < C33 C32 1 0.445548 0.627793 0.476057 11.00000 0.04428 0.04224 = 0.08140 0.01437 -0.01768 0.00162 C33 1 0.549976 0.615337 0.418720 11.00000 0.04879 0.09296 = 0.07702 -0.00682 -0.00190 -0.01241 AFIX 43 H33 2 0.531375 0.600277 0.360560 11.00000 -1.20000 AFIX 0 C34 1 0.679699 0.623423 0.440726 11.00000 0.07236 0.10490 = 0.13951 0.02434 -0.02273 -0.01943 AFIX 43 H34 2 0.747527 0.612570 0.400848 11.00000 -1.20000 AFIX 0 C35 1 0.709171 0.647398 0.521149 11.00000 0.06457 0.10747 = 0.14491 0.04567 -0.03700 -0.03558 AFIX 43 H35 2 0.797160 0.654025 0.537192 11.00000 -1.20000 AFIX 0 C36 1 0.607390 0.661395 0.577326 11.00000 0.08444 0.13337 = 0.09177 -0.01669 -0.01982 -0.01884 AFIX 43 H36 2 0.626512 0.678108 0.632762 11.00000 -1.20000 AFIX 0 C37 1 0.478693 0.652277 0.556877 11.00000 0.09669 0.05720 = 0.08601 -0.02353 -0.02081 -0.01481 AFIX 43 H37 2 0.411651 0.662725 0.598092 11.00000 -1.20000 AFIX 0 REM PHENYL SAME C38 > C43 SAME C38 C43 < C39 C38 1 0.308386 0.513431 0.200587 11.00000 0.06429 0.04280 = 0.05476 -0.00034 0.00922 0.00379 C39 1 0.273735 0.502262 0.295655 11.00000 0.10634 0.03921 = 0.08863 0.01654 0.02612 0.01644 AFIX 43 H39 2 0.253081 0.523220 0.341736 11.00000 -1.20000 AFIX 0 C40 1 0.268653 0.462337 0.324271 11.00000 0.11640 0.06281 = 0.09626 0.03142 0.03461 0.00321 AFIX 43 H40 2 0.244394 0.455144 0.389299 11.00000 -1.20000 AFIX 0 C41 1 0.298924 0.433161 0.258018 11.00000 0.13642 0.03014 = 0.10626 -0.00732 -0.00444 0.01568 AFIX 43 H41 2 0.297663 0.405047 0.277346 11.00000 -1.20000 AFIX 0 C42 1 0.331229 0.442851 0.164249 11.00000 0.13352 0.06112 = 0.03447 0.00417 0.01821 0.00082 AFIX 43 H42 2 0.350520 0.421352 0.119260 11.00000 -1.20000 AFIX 0 C43 1 0.336568 0.482366 0.133466 11.00000 0.09553 0.03454 = 0.08492 0.00028 0.00376 0.01512 AFIX 43 H43 2 0.359007 0.488801 0.067620 11.00000 -1.20000 AFIX 0 REM PHENYL SAME C44 > C49 SAME C44 C49 < C45 C44 1 0.487176 0.575065 0.134294 11.00000 0.04423 0.04503 = 0.09051 -0.00608 0.00947 0.00262 C45 1 0.589339 0.548610 0.150474 11.00000 0.05077 0.06553 = 0.13331 0.02217 0.00048 0.00808 AFIX 43 H45 2 0.570854 0.522026 0.176069 11.00000 -1.20000 AFIX 0 C46 1 0.715590 0.558562 0.131696 11.00000 0.03045 0.09557 = 0.20896 0.00065 0.00280 0.00226 AFIX 43 H46 2 0.781892 0.538686 0.143789 11.00000 -1.20000 AFIX 0 C47 1 0.750606 0.596587 0.095643 11.00000 0.05083 0.09103 = 0.14162 0.00144 0.00326 -0.01560 AFIX 43 H47 2 0.838697 0.603796 0.081823 11.00000 -1.20000 AFIX 0 C48 1 0.647797 0.623383 0.081170 11.00000 0.07478 0.05643 = 0.09344 0.01067 0.04117 -0.01110 AFIX 43 H48 2 0.666028 0.650145 0.056543 11.00000 -1.20000 AFIX 0 C49 1 0.522351 0.613317 0.100411 11.00000 0.08672 0.06244 = 0.07091 0.00070 0.02612 0.00370 AFIX 43 H49 2 0.456119 0.633394 0.090153 11.00000 -1.20000 AFIX 0 REM PHENYL SAME C50 > C55 SAME C50 C55 < C51 C50 1 0.237329 0.560220 0.040924 11.00000 0.04839 0.06514 = 0.03636 0.00227 0.00388 0.01252 C51 1 0.104184 0.554670 0.037812 11.00000 0.08483 0.07651 = 0.05655 -0.01636 0.00550 -0.00938 AFIX 43 H51 2 0.055113 0.555138 0.096900 11.00000 -1.20000 AFIX 0 C52 1 0.040864 0.548371 -0.051380 11.00000 0.09218 0.09775 = 0.08030 -0.01048 0.01236 0.01445 AFIX 43 H52 2 -0.050509 0.543078 -0.052034 11.00000 -1.20000 AFIX 0 C53 1 0.109636 0.549687 -0.140825 11.00000 0.10126 0.08071 = 0.11818 -0.01239 -0.04816 0.01182 AFIX 43 H53 2 0.066098 0.546169 -0.201927 11.00000 -1.20000 AFIX 0 C54 1 0.244208 0.556365 -0.135940 11.00000 0.15319 0.07512 = 0.02929 0.00178 0.02184 0.00256 AFIX 43 H54 2 0.293695 0.558574 -0.194607 11.00000 -1.20000 AFIX 0 C55 1 0.306382 0.559814 -0.044841 11.00000 0.06430 0.07663 = 0.10789 -0.00505 -0.01387 0.00918 AFIX 43 H55 2 0.398999 0.561931 -0.042456 11.00000 -1.20000 AFIX 0 HKLF 4 REM scaled_a.res in P2(1)/n REM wR2 = 0.3401, GooF = S = 1.674, Restrained GooF = 1.665 for all data REM R1 = 0.1324 for 2580 Fo > 4sig(Fo) and 0.1604 for all 3377 data REM 546 parameters refined using 45 restraints END WGHT 0.1882 1.9348 REM Highest difference peak 0.163, deepest hole -0.192, 1-sigma level 0.033 Q1 1 0.2104 0.6307 0.3594 11.00000 0.05 0.16 Q2 1 0.2961 0.5867 0.0626 11.00000 0.05 0.13 Q3 1 0.2677 0.6802 0.2023 11.00000 0.05 0.12 Q4 1 0.2181 0.5971 0.3379 11.00000 0.05 0.12 Q5 1 0.2638 0.6066 0.2727 11.00000 0.05 0.12 Q6 1 0.1841 0.5203 -0.1220 11.00000 0.05 0.12 Q7 1 0.6089 0.5682 0.0855 11.00000 0.05 0.11 Q8 1 0.2828 0.6302 0.5379 11.00000 0.05 0.11 Q9 1 0.3531 0.5698 -0.0115 11.00000 0.05 0.11 Q10 1 0.2756 0.7293 0.1021 11.00000 0.05 0.11 Q11 1 0.1564 0.4704 0.3022 11.00000 0.05 0.10 Q12 1 0.1420 0.4809 0.3179 11.00000 0.05 0.10 Q13 1 0.3688 0.4551 0.2951 11.00000 0.05 0.10 Q14 1 0.3657 0.5734 0.1359 11.00000 0.05 0.10 Q15 1 0.0682 0.4837 0.5600 11.00000 0.05 0.10 Q16 1 0.0968 0.5956 0.2402 11.00000 0.05 0.10 Q17 1 0.4275 0.6087 0.3786 11.00000 0.05 0.09 Q18 1 0.3548 0.7128 0.0474 11.00000 0.05 0.09 Q19 1 0.8953 0.6334 0.5651 11.00000 0.05 0.09 Q20 1 0.3727 0.6489 0.4974 11.00000 0.05 0.09 ; _shelx_res_checksum 19678 _shelx_hkl_file ; 0 3 1 855.59 171.78 0 -3 -1 862.45 173.13 0 4 1 87.30 20.99 0 4 1 20.31 9.87 0 -4 -1 79.80 19.34 0 -4 -1 31.20 11.12 0 4 2 2437.47 649.42 0 4 2 2171.18 588.21 0 -4 -2 2772.49 738.98 0 -4 -2 2536.26 686.57 0 4 -2 2897.04 422.85 0 -4 2 2011.18 842.49 0 5 1 512.62 115.37 0 5 1 531.31 107.74 0 -5 -1 484.70 109.14 0 -5 -1 527.87 106.99 0 5 2 116.33 26.50 0 5 2 86.03 23.56 0 -5 -2 106.61 24.55 0 -5 -2 91.87 25.10 0 5 -2 79.50 14.92 0 -5 2 103.58 43.96 0 5 3 71.36 19.86 0 -5 -3 70.55 19.67 0 6 1 383.77 86.95 0 6 1 378.83 77.87 0 -6 -1 396.65 89.85 0 -6 -1 331.16 68.36 0 6 2 726.95 147.31 0 -6 -2 667.46 135.41 0 6 -2 738.12 109.76 0 6 3 1827.14 487.06 0 6 3 1373.78 372.38 0 -6 -3 1713.10 456.56 0 -6 -3 1215.94 329.65 0 6 -3 1971.23 289.27 0 -6 3 1085.80 455.06 0 7 1 5914.35 1319.24 0 7 1 7922.32 1579.52 0 -7 -1 6743.31 1074.20 0 -7 -1 5673.83 1265.33 0 -7 -1 8420.55 1678.74 0 7 2 1765.08 394.72 0 7 2 2186.20 438.10 0 -7 -2 1545.81 345.76 0 -7 -2 1993.78 399.66 0 7 -2 1556.55 228.72 0 7 3 1094.18 220.77 0 7 3 1209.93 322.78 0 -7 -3 1016.44 205.18 0 -7 -3 1183.08 315.69 0 -7 3 1492.98 625.58 0 -7 4 254.48 107.21 0 8 1 4469.06 997.11 0 8 1 4816.96 767.53 0 8 1 6030.32 1202.84 0 -8 -1 4986.62 794.59 0 -8 -1 4986.62 995.17 0 8 2 183.59 42.93 0 8 2 160.18 36.53 0 -8 -2 206.55 48.00 0 -8 -2 143.16 32.81 0 8 3 870.61 176.78 0 8 3 829.17 221.41 0 -8 -3 787.51 160.16 0 -8 -3 866.53 231.51 0 -8 3 944.07 395.79 0 8 4 484.92 129.87 0 8 4 307.32 83.78 0 -8 -4 438.53 117.52 0 -8 -4 345.33 94.11 0 8 -4 473.10 72.82 0 -8 4 464.94 71.08 0 -8 4 282.19 118.91 0 -8 -5 640.19 173.93 0 9 1 2338.69 522.72 0 9 1 2246.34 358.64 0 9 1 2006.46 402.24 0 -9 -1 2244.19 358.21 0 -9 -1 2179.76 436.60 0 -9 -1 2252.78 503.82 0 9 2 10.68 6.71 0 9 2 9.23 10.56 0 -9 -2 16.09 7.54 0 -9 -2 14.14 10.66 0 9 3 1084.94 219.91 0 -9 -3 865.46 176.10 0 9 -3 879.63 131.50 0 9 -3 699.03 202.04 0 -9 3 924.95 137.88 0 9 -4 21.24 10.14 0 -9 4 22.83 8.96 0 -9 4 21.78 11.16 0 9 5 174.74 48.13 0 -9 -5 203.48 55.90 0 -9 5 189.07 80.02 0 10 1 123.87 21.33 0 10 1 164.11 39.11 0 -10 -1 120.63 20.82 0 -10 -1 153.67 36.72 0 10 2 2675.84 598.09 0 10 2 2817.59 564.37 0 -10 -2 2869.13 640.83 0 -10 -2 2394.52 480.19 0 10 3 116.64 28.65 0 10 3 114.38 28.52 0 -10 -3 123.14 30.09 0 -10 -3 115.93 28.69 0 10 -3 101.41 30.47 0 10 -3 87.32 17.55 0 -10 3 150.85 44.99 0 -10 3 101.51 19.32 0 10 4 21.05 12.08 0 10 4 7.44 4.16 0 -10 -4 10.77 9.80 0 -10 -4 5.96 3.91 0 10 -4 10.92 8.16 0 -10 4 10.88 8.40 0 -10 4 7.37 6.32 0 10 5 223.13 60.43 0 10 5 269.94 73.83 0 -10 -5 256.63 69.30 0 -10 -5 288.41 78.94 0 10 -5 203.74 35.65 0 -10 5 210.61 36.62 0 -10 5 284.12 119.81 0 10 6 1917.55 519.71 0 -10 -6 1598.64 433.59 0 11 1 405.46 65.84 0 11 1 446.69 101.75 0 -11 -1 472.03 76.39 0 -11 -1 500.16 113.76 0 11 2 1104.70 248.26 0 11 2 1093.75 221.84 0 -11 -2 1086.87 244.40 0 -11 -2 1023.31 207.63 0 11 3 1203.49 270.59 0 11 3 1392.26 281.76 0 -11 -3 1119.52 251.70 0 -11 -3 1246.87 252.76 0 11 -3 1115.87 166.37 0 -11 3 1026.75 153.46 0 11 4 39.64 15.74 0 11 4 7.33 4.21 0 -11 -4 36.96 15.92 0 -11 -4 11.33 5.30 0 -11 4 18.86 9.73 0 11 5 111.52 29.23 0 11 5 145.33 40.33 0 -11 -5 118.27 30.04 0 -11 -5 117.75 33.05 0 -11 5 379.47 159.69 0 11 6 629.88 171.37 0 -11 -6 702.68 191.09 0 -11 6 640.40 269.08 0 -11 -7 98.49 27.85 0 12 1 1626.13 260.06 0 12 1 1485.46 333.09 0 -12 -1 1620.33 363.36 0 12 2 747.35 169.09 0 12 2 920.23 187.57 0 -12 -2 735.75 166.41 0 -12 -2 825.09 168.52 0 12 3 124.20 30.90 0 12 3 168.13 39.69 0 -12 -3 139.92 34.45 0 -12 -3 113.13 28.99 0 -12 3 46.24 12.72 0 12 4 172.72 41.02 0 -12 -4 178.12 41.94 0 12 -4 143.16 26.95 0 12 -4 141.16 42.46 0 -12 4 195.41 34.38 0 12 5 2398.81 482.77 0 12 5 2441.77 651.57 0 -12 -5 2293.58 461.50 0 -12 -5 2501.90 667.67 0 12 -5 3006.57 442.83 0 -12 5 2843.36 419.42 0 -12 5 2064.88 865.24 0 12 6 115.11 32.08 0 12 6 84.25 23.97 0 -12 -6 94.71 26.69 0 -12 -6 98.08 27.79 0 12 -6 63.93 17.17 0 -12 6 86.33 20.16 0 -12 6 78.21 34.19 0 12 7 6.91 4.35 0 -12 -7 9.94 4.86 0 -12 7 45.81 20.72 0 13 1 386.77 89.12 0 -13 -1 419.63 96.45 0 13 2 106.76 27.32 0 13 2 84.51 23.73 0 -13 -2 54.74 11.26 0 -13 -2 113.91 28.84 0 -13 -2 102.12 26.14 0 13 3 26.35 10.82 0 13 3 28.35 14.74 0 -13 -3 18.85 9.21 0 -13 -3 16.45 13.96 0 13 4 157.30 38.42 0 13 4 125.59 31.44 0 -13 -4 128.23 32.86 0 -13 -4 134.25 33.33 0 13 -4 58.86 15.82 0 13 -4 77.70 24.76 0 -13 4 68.57 17.21 0 -13 4 100.57 31.31 0 13 5 166.97 40.14 0 13 5 179.38 49.31 0 -13 -5 188.47 44.05 0 -13 -5 207.82 56.85 0 13 -5 178.95 33.16 0 -13 5 173.76 32.56 0 -13 5 422.64 177.86 0 13 6 18.40 11.68 0 -13 -6 22.66 12.39 0 13 -6 23.84 11.25 0 -13 6 6.05 8.05 0 -13 6 20.75 10.84 0 -13 7 23.04 11.60 0 13 8 62.04 18.21 0 -13 -8 77.72 22.44 0 14 1 99.24 26.24 0 -14 -1 84.81 23.19 0 14 2 312.25 73.04 0 14 2 425.00 69.60 0 14 2 394.07 83.82 0 -14 -2 352.20 58.07 0 -14 -2 497.59 104.16 0 -14 -2 257.27 60.71 0 14 3 87.10 23.43 0 14 3 79.78 23.73 0 -14 -3 72.29 20.04 0 -14 -3 85.34 24.18 0 14 4 143.07 35.37 0 14 4 205.44 48.04 0 -14 -4 118.78 30.07 0 -14 -4 154.60 38.23 0 14 -4 152.41 28.91 0 -14 4 151.59 29.36 0 14 5 559.22 118.05 0 -14 -5 432.95 92.97 0 -14 -5 524.43 141.16 0 14 -5 597.23 93.46 0 -14 5 579.84 91.21 0 14 6 232.58 53.11 0 -14 -6 263.50 59.51 0 14 -6 328.36 54.93 0 -14 6 337.17 56.85 0 -14 6 403.74 170.10 0 14 7 34.10 11.07 0 14 7 40.72 12.53 0 -14 -7 30.99 10.23 0 -14 -7 40.31 12.43 0 14 -7 22.55 11.89 0 -14 7 15.21 10.47 0 -14 7 37.05 17.09 0 -14 8 36.85 17.21 0 15 1 18.25 10.56 0 -15 -1 24.14 11.30 0 15 2 205.18 49.65 0 15 2 125.63 22.81 0 15 2 64.13 21.39 0 -15 -2 110.32 20.45 0 -15 -2 79.93 22.96 0 -15 -2 170.38 41.73 0 15 3 52.12 16.24 0 15 3 105.68 28.58 0 -15 -3 49.52 15.83 0 -15 -3 132.66 32.86 0 15 4 38.53 13.32 0 15 4 30.24 15.46 0 -15 -4 38.78 17.65 0 -15 -4 52.57 16.15 0 15 -4 30.37 12.17 0 -15 4 60.24 16.13 0 15 5 12.67 13.02 0 -15 -5 13.05 13.23 0 15 -5 14.48 10.19 0 15 -5 21.22 9.43 0 -15 5 17.46 10.49 0 15 6 253.84 58.22 0 15 6 354.77 96.38 0 -15 -6 240.31 55.81 0 -15 -6 338.03 91.74 0 15 -6 318.05 54.10 0 -15 6 314.83 54.44 0 -15 6 323.64 136.48 0 15 -7 3.81 8.66 0 -15 7 -0.95 8.18 0 -15 7 2.23 4.66 0 15 8 6.81 4.75 0 -15 -8 15.63 6.65 0 -15 8 35.56 16.95 0 15 9 181.42 50.55 0 -15 -9 236.88 65.48 0 16 2 284.98 67.58 0 16 2 291.64 48.68 0 16 2 177.58 41.92 0 -16 -2 234.30 39.64 0 -16 -2 237.09 53.13 0 -16 -2 278.32 66.08 0 16 3 181.17 44.52 0 16 3 135.47 34.08 0 -16 -3 154.55 38.61 0 -16 -3 113.93 30.65 0 16 4 20.14 10.18 0 16 4 20.87 15.29 0 -16 -4 17.69 9.88 0 -16 -4 5.99 10.89 0 -16 4 8.93 8.74 0 16 5 214.28 52.08 0 16 5 239.24 55.51 0 -16 -5 311.18 73.45 0 -16 -5 280.04 63.74 0 16 -5 236.02 69.62 0 16 6 27.66 14.72 0 16 6 31.76 10.96 0 -16 -6 38.42 17.14 0 -16 -6 31.83 10.79 0 -16 6 44.78 20.15 0 16 7 91.74 26.87 0 -16 -7 103.62 30.22 0 16 -7 113.52 24.59 0 -16 7 130.34 27.70 0 -16 7 79.44 34.90 0 16 8 10.40 5.35 0 16 8 16.24 6.51 0 -16 -8 5.49 4.29 0 -16 -8 7.27 4.14 0 16 -8 -5.47 11.12 0 -16 8 15.03 11.27 0 -16 8 10.57 6.91 0 16 9 25.60 9.41 0 -16 -9 23.02 8.38 0 -16 9 39.97 18.75 0 -16 -10 4.02 3.95 0 17 2 96.23 27.12 0 17 2 90.37 17.44 0 17 2 52.55 18.42 0 -17 -2 99.09 18.58 0 -17 -2 70.29 22.33 0 -17 -2 70.70 21.86 0 17 3 420.49 97.84 0 17 3 363.36 79.59 0 -17 -3 419.42 97.52 0 -17 -3 382.26 83.28 0 17 4 39.00 14.25 0 17 4 27.94 15.81 0 -17 -4 25.13 11.42 0 -17 -4 38.44 16.49 0 17 5 29.01 12.30 0 17 5 48.60 19.92 0 -17 -5 27.70 11.73 0 -17 -5 30.19 16.78 0 17 -5 25.53 12.13 0 -17 5 17.98 11.05 0 17 6 37.52 17.46 0 -17 -6 60.86 22.40 0 -17 -6 2.57 3.49 0 17 -6 2.14 8.70 0 -17 6 8.38 8.86 0 17 7 29.61 17.00 0 17 7 50.06 15.94 0 -17 -7 25.88 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133.09 29.27 0 21 -7 88.50 28.43 0 -21 7 111.24 27.40 0 21 8 58.93 22.46 0 -21 -8 47.57 22.98 0 21 -8 99.24 24.46 0 -21 8 62.32 20.32 0 -21 8 44.22 20.63 0 21 9 24.98 14.82 0 21 9 24.57 9.68 0 -21 -9 10.05 13.24 0 -21 -9 14.32 7.03 0 21 -9 3.44 10.94 0 -21 9 19.86 12.10 0 -21 9 18.36 10.67 0 21 10 10.45 5.30 0 21 10 16.43 7.11 0 -21 -10 -0.93 8.80 0 -21 -10 0.94 3.27 0 -21 -10 10.20 6.12 0 21 -10 6.10 10.03 0 -21 10 7.68 9.48 0 -21 10 22.87 12.28 0 22 1 13.24 10.90 0 -22 -1 36.10 15.55 0 22 2 12.52 7.01 0 22 2 29.74 14.31 0 -22 -2 10.31 6.59 0 -22 -2 26.39 13.49 0 22 3 52.64 18.37 0 22 3 6.15 12.15 0 -22 -3 54.76 18.73 0 -22 -3 16.24 13.39 0 22 4 27.79 13.01 0 22 4 51.86 20.34 0 -22 -4 40.07 14.82 0 -22 -4 26.44 15.66 0 22 5 38.14 15.78 0 22 5 9.38 15.81 0 -22 -5 39.86 15.35 0 -22 -5 20.81 15.68 0 22 6 23.41 12.59 0 22 6 47.03 20.84 0 -22 -6 14.81 10.27 0 -22 -6 30.71 18.68 0 22 -6 4.38 11.17 0 -22 6 22.64 13.53 0 22 7 11.40 14.96 0 -22 -7 36.83 14.24 0 -22 -7 13.20 15.65 0 22 -7 7.35 10.93 0 22 -7 30.24 12.31 0 -22 7 27.10 15.30 0 -22 7 11.11 7.02 0 22 8 5.27 13.42 0 -22 -8 7.95 14.41 0 22 -8 -1.70 10.64 0 -22 8 8.95 9.79 0 -22 8 4.94 6.45 0 22 9 12.24 12.84 0 22 9 5.95 4.92 0 -22 -9 8.25 12.79 0 -22 -9 7.56 4.89 0 22 -9 11.40 12.42 0 -22 9 14.91 11.00 0 -22 9 18.84 10.59 0 23 1 -1.63 8.35 0 -23 -1 0.17 7.69 0 23 2 23.79 8.86 0 23 2 168.43 43.34 0 -23 -2 21.58 8.64 0 -23 -2 158.46 40.89 0 23 3 16.86 10.42 0 23 3 3.79 6.01 0 23 3 -5.97 10.83 0 -23 -3 16.46 6.89 0 -23 -3 2.14 10.10 0 -23 -3 21.24 11.40 0 23 4 0.71 7.87 0 23 4 -0.68 13.86 0 -23 -4 0.49 7.87 0 -23 -4 7.00 13.29 0 23 5 39.09 15.69 0 23 5 14.21 16.14 0 -23 -5 34.79 14.94 0 -23 -5 32.66 19.63 0 23 6 120.05 33.95 0 23 6 133.04 38.03 0 -23 -6 121.12 33.16 0 -23 -6 169.93 47.25 0 23 -6 117.84 27.27 0 -23 6 80.88 23.62 0 23 7 62.77 23.97 0 23 7 42.56 16.86 0 -23 -7 56.82 26.29 0 -23 -7 46.47 16.57 0 23 -7 34.25 13.18 0 23 -7 26.76 14.21 0 -23 7 35.54 13.15 0 -23 7 62.43 19.87 0 23 8 13.66 14.55 0 -23 -8 34.30 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30.32 0 -25 -3 123.72 34.06 0 25 4 85.30 25.60 0 25 4 -0.63 14.95 0 -25 -4 99.75 28.71 0 -25 -4 30.71 19.87 0 25 5 3.99 8.65 0 25 5 9.14 13.99 0 -25 -5 5.01 8.27 0 -25 -5 34.85 20.18 0 25 6 73.83 24.42 0 25 6 81.26 28.41 0 -25 -6 71.06 22.57 0 -25 -6 58.22 25.99 0 25 7 31.12 17.75 0 25 7 20.47 12.89 0 -25 -7 24.76 13.21 0 -25 -7 17.67 16.95 0 25 -7 -1.63 4.56 0 25 -7 20.91 13.18 0 -25 7 3.46 11.22 0 25 8 75.25 25.45 0 -25 -8 76.39 26.78 0 -25 -8 61.98 20.57 0 25 -8 73.47 23.82 0 25 -8 91.49 23.52 0 -25 8 65.22 20.66 0 -25 8 49.65 18.26 0 26 1 20.90 12.81 0 26 2 9.20 10.11 0 -26 -2 15.72 11.64 0 26 3 5.88 8.72 0 26 3 9.43 7.68 0 26 3 10.95 13.46 0 -26 -3 11.75 6.99 0 -26 -3 -1.09 11.63 0 -26 -3 5.39 8.95 0 26 4 10.83 10.69 0 26 4 -1.73 11.68 0 -26 -4 8.25 6.73 0 -26 -4 12.24 10.61 0 -26 -4 9.45 15.51 0 26 5 30.67 15.66 0 26 5 19.56 16.24 0 -26 -5 42.93 16.94 0 -26 -5 2.31 13.45 0 26 6 76.54 25.10 0 26 6 71.02 25.30 0 -26 -6 76.45 23.75 0 -26 -6 55.86 24.87 0 26 7 5.11 10.07 0 26 7 6.71 13.94 0 -26 -7 21.52 11.86 0 -26 -7 3.68 14.06 0 26 -7 -1.57 9.31 0 -26 7 -1.07 4.13 0 -26 7 0.91 9.54 0 27 1 16.83 12.04 0 27 2 4.06 9.16 0 -27 -2 8.90 10.41 0 27 3 26.69 10.10 0 27 3 17.05 12.32 0 27 3 -0.11 11.02 0 -27 -3 6.79 6.84 0 -27 -3 33.01 15.76 0 27 4 9.78 10.30 0 27 4 -1.25 6.12 0 27 4 -2.66 12.55 0 -27 -4 0.38 6.39 0 -27 -4 13.93 15.00 0 -27 -4 11.19 11.02 0 27 5 118.63 34.77 0 27 5 56.22 22.21 0 -27 -5 116.06 32.90 0 -27 -5 81.33 29.14 0 27 6 4.45 9.55 0 27 6 10.34 14.22 0 -27 -6 -0.05 7.67 0 -27 -6 4.60 13.39 0 27 7 36.08 16.96 0 27 7 67.39 24.42 0 -27 -7 77.01 24.14 0 -27 -7 45.61 21.93 0 27 -7 29.53 14.43 0 -27 7 17.49 12.95 0 28 1 9.55 10.94 0 28 2 51.20 19.64 0 -28 -2 29.77 15.62 0 28 3 75.83 17.60 0 28 3 49.61 19.91 0 28 3 -1.62 13.27 0 -28 -3 47.74 12.77 0 -28 -3 49.82 19.42 0 28 4 49.18 20.05 0 28 4 28.13 16.62 0 -28 -4 61.05 21.63 0 -28 -4 65.14 24.98 0 28 5 30.95 15.78 0 28 5 32.34 18.26 0 -28 -5 33.57 15.72 0 -28 -5 46.15 22.79 0 28 6 1.63 8.79 0 28 6 7.56 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10.45 13.79 -9 12 -1 -0.64 6.09 -9 12 -1 15.81 12.78 9 -12 1 35.65 18.13 9 -12 1 9.60 10.92 9 12 2 5.57 8.47 9 12 2 0.39 4.39 9 12 2 8.59 11.68 9 12 2 7.16 7.39 -9 -12 -2 9.67 10.17 -9 -12 -2 -2.93 5.61 -9 -12 -2 4.89 7.25 -9 -12 -2 0.68 7.42 -9 12 -2 -3.22 10.26 -9 12 -2 0.73 8.32 9 -12 2 -0.70 9.62 9 -12 2 5.64 10.21 9 13 -2 39.26 15.89 9 13 -2 23.47 13.70 9 13 -2 1.76 7.22 -9 -13 2 8.54 7.98 -9 -13 2 38.08 17.93 -9 -13 2 16.36 11.30 -9 13 2 65.93 17.79 -9 13 2 18.10 13.81 -9 13 2 31.72 16.01 9 -13 -2 18.99 14.18 9 -13 -2 35.33 16.12 9 -13 -2 46.11 14.72 9 13 -1 -0.72 8.13 9 13 -1 5.08 7.34 -9 -13 1 11.82 12.16 -9 -13 1 5.35 7.25 -9 13 1 7.89 6.83 -9 13 1 2.30 8.86 -9 13 1 59.44 23.73 9 -13 -1 1.79 10.14 9 -13 -1 95.97 31.31 9 -13 -1 9.35 6.90 9 13 0 67.99 23.45 -9 -13 0 44.95 18.62 -9 13 0 12.55 9.55 -9 13 0 54.98 20.70 -9 13 0 46.24 20.80 9 -13 0 30.92 17.79 9 -13 0 79.50 26.97 9 -13 0 30.37 11.23 9 13 1 3.88 7.17 9 13 1 0.89 7.05 -9 -13 -1 1.70 6.43 -9 -13 -1 0.43 7.32 -9 13 -1 2.66 10.81 -9 13 -1 1.52 10.16 9 -13 1 0.15 10.05 9 -13 1 9.56 9.00 9 13 2 1.84 5.09 9 13 2 0.25 11.09 9 13 2 11.68 10.32 9 13 2 27.10 13.32 -9 -13 -2 9.38 12.29 -9 -13 -2 -0.80 5.91 -9 -13 -2 -1.87 10.23 -9 -13 -2 19.73 11.44 9 -13 2 23.69 15.93 -10 0 0 3.03 5.82 -10 0 0 7.18 9.17 -10 0 0 4.28 11.22 -10 0 0 0.24 8.18 -10 0 0 10.10 8.73 10 0 0 2.43 8.74 10 0 0 -1.99 11.31 10 0 0 7.01 7.35 10 0 0 2.23 5.49 10 0 0 5.13 7.35 10 1 0 3.55 6.62 10 1 0 8.08 10.94 10 1 0 1.44 5.53 10 1 0 5.58 9.31 10 1 0 2.08 6.79 -10 -1 0 1.58 9.44 -10 -1 0 -2.15 6.10 -10 -1 0 15.11 10.53 -10 -1 0 -1.96 8.62 -10 1 0 3.59 11.29 -10 1 0 7.44 9.98 -10 1 0 5.32 8.83 -10 1 0 17.63 11.55 -10 1 0 -0.49 6.22 10 -1 0 1.26 10.92 10 -1 0 1.46 8.79 10 -1 0 4.65 5.37 10 -1 0 9.00 7.40 10 -1 0 6.89 9.86 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 2794