#------------------------------------------------------------------------------ #$Date: 2021-07-05 21:03:53 +0300 (Mon, 05 Jul 2021) $ #$Revision: 267208 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/06/7060691.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_7060691 loop_ _publ_author_name 'Saha, Debajyoti' 'Sepay, Nayim' _publ_section_title ; Fluxional chloro-pyrrole--Pd(ii) complex to cationic \h2-pyrrole--Pd(ii) complex: subtlety in structure-directed bonding mode ; _journal_issue 24 _journal_name_full 'New Journal of Chemistry' _journal_page_first 10594 _journal_page_last 10598 _journal_paper_doi 10.1039/D1NJ00866H _journal_volume 45 _journal_year 2021 _chemical_formula_moiety 'C27 H27 Cl N P Pd, C2.5 H3.5' _chemical_formula_sum 'C29.5 H30.5 Cl N P Pd' _chemical_formula_weight 571.87 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2021-05-12 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _audit_update_record ; 2021-05-12 deposited with the CCDC. 2021-05-18 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 110.1600(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 25.378(3) _cell_length_b 10.2854(12) _cell_length_c 21.374(3) _cell_measurement_reflns_used 5749 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 24.26 _cell_measurement_theta_min 2.51 _cell_volume 5237.3(11) _computing_cell_refinement 'SAINT V8.18C (?, 2016)' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'SAINT V8.18C (?, 2016)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 293.15 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.907 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0418 _diffrn_reflns_av_unetI/netI 0.0399 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.907 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 20251 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.907 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.416 _diffrn_reflns_theta_min 1.710 _diffrn_source_current 30.0 _diffrn_source_power 1.35 _diffrn_source_voltage 45.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.890 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.6392 _exptl_crystal_colour 'clear dark blue' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary blue _exptl_crystal_density_diffrn 1.451 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2340 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.14 _refine_diff_density_max 0.426 _refine_diff_density_min -0.570 _refine_diff_density_rms 0.074 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 335 _refine_ls_number_reflns 5421 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.027 _refine_ls_R_factor_all 0.0531 _refine_ls_R_factor_gt 0.0358 _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^)+(0.0484P)^2^+4.0107P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0862 _refine_ls_wR_factor_ref 0.0960 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4213 _reflns_number_total 5421 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1nj00866h2.cif _cod_data_source_block ds010214r2_0m _cod_depositor_comments 'Adding full bibliography for 7060691--7060692.cif.' _cod_original_formula_sum 'C29.50 H30.50 Cl N P Pd' _cod_database_code 7060691 _shelx_shelxl_version_number 2016/6 _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 0.886 _shelx_estimated_absorpt_t_min 0.789 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C00Q-C00R \\sim C3-C1 with sigma of 0.04 C00Q-C00X \\sim C3-C2 with sigma of 0.02 C00R-C00X \\sim C1-C2 with sigma of 0.02 Pd01-C00X \\sim Pd01-C2 with sigma of 0.04 Pd01-C00Q \\sim Pd01-C3 with sigma of 0.04 Pd01-C00R \\sim Pd01-C1 with sigma of 0.04 3. Others Sof(C1)=Sof(H1a)=Sof(H1b)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3a)=Sof(H3b)=1-FVAR(1) Sof(C00Q)=Sof(H00i)=Sof(H00l)=Sof(C00R)=Sof(H00q)=Sof(H00r)=Sof(C00X)= Sof(H00z)=FVAR(1) Fixed Sof: H00(0.5) H(0.5) Ha(0.5) 4.a Ternary CH refined with riding coordinates: C00X(H00z), C2(H2) 4.b Secondary CH2 refined with riding coordinates: C00Q(H00i,H00l), C00R(H00q,H00r), C00Y(H1,Hb), C1(H1a,H1b), C3(H3a,H3b) 4.c Aromatic/amide H refined with riding coordinates: C009(H009), C00A(H00A), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00U(H00v) 4.d Idealised Me refined as rotating group: C00S(H00,H,Ha), C00T(H00s,H00t,H00u), C00V(H00w,H00x,H00y) ; _shelx_res_file ; TITL ds010214r2_0m_a.res in C2/c ds010214r2_0m.res created by SHELXL-2016/6 at 19:46:23 on 12-May-2021 REM Old TITL DS010214R2_0M OLEX2: imported from CIF REM SHELXT solution in C2/c REM R1 0.104, Rweak 0.004, Alpha 0.051, Orientation as input REM Formula found by SHELXT: C27 Cl N4 P Pd CELL 0.71073 25.378 10.2854 21.374 90 110.16 90 ZERR 8 0.003 0.0012 0.003 0 0.001 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Cl N P Pd UNIT 236 244 8 8 8 8 SADI 0.04 C00Q C00R C3 C1 SADI C00Q C00X C3 C2 SADI C00R C00X C1 C2 SADI 0.04 Pd01 C00X Pd01 C2 SADI 0.04 Pd01 C00Q Pd01 C3 SADI 0.04 Pd01 C00R Pd01 C1 L.S. 15 PLAN 6 SIZE 0.14 0.2 0.28 TEMP 20 CONF BOND $H list 4 MORE -1 fmap 2 53 acta REM REM REM WGHT 0.048400 4.010700 FVAR 0.18225 0.64500 PD01 6 0.448593 0.643362 0.421806 11.00000 0.02960 0.04495 = 0.03845 0.00274 0.00980 0.00049 P002 5 0.366258 0.694488 0.440626 11.00000 0.02782 0.03287 = 0.03524 0.00169 0.00839 -0.00105 CL03 3 0.429272 0.428658 0.376231 11.00000 0.06766 0.05997 = 0.06987 -0.01640 0.03474 -0.01065 N004 4 0.356851 0.880160 0.317841 11.00000 0.04599 0.05501 = 0.03904 0.01224 0.01373 0.00151 C005 1 0.303285 0.738414 0.368954 11.00000 0.03201 0.03596 = 0.03418 -0.00194 0.00696 0.00157 C006 1 0.341483 0.561679 0.481293 11.00000 0.02518 0.03124 = 0.04434 0.00500 0.00870 0.00033 C007 1 0.369823 0.826207 0.499284 11.00000 0.03106 0.03296 = 0.03762 0.00419 0.00854 -0.00404 C008 1 0.305276 0.826612 0.320323 11.00000 0.03923 0.04078 = 0.03548 -0.00214 0.00894 0.00163 C009 1 0.334615 0.577376 0.542660 11.00000 0.04478 0.03506 = 0.04300 0.00232 0.01499 -0.00047 AFIX 43 H009 2 0.340109 0.658848 0.562758 11.00000 -1.20000 AFIX 0 C00A 1 0.418809 0.842168 0.554341 11.00000 0.04167 0.04713 = 0.04657 -0.00370 0.00746 -0.00223 AFIX 43 H00A 2 0.450144 0.791268 0.558598 11.00000 -1.20000 AFIX 0 C00B 1 0.323759 0.902313 0.495138 11.00000 0.03827 0.03307 = 0.04266 0.00037 0.00961 -0.00251 AFIX 43 H00B 2 0.290706 0.891920 0.459007 11.00000 -1.20000 AFIX 0 C00C 1 0.332431 0.438836 0.452391 11.00000 0.03800 0.04071 = 0.05665 -0.00497 0.02180 -0.00419 AFIX 43 H00C 2 0.335934 0.426139 0.410922 11.00000 -1.20000 AFIX 0 C00D 1 0.250873 0.689177 0.364604 11.00000 0.03570 0.05407 = 0.04658 0.00282 0.00587 -0.00470 AFIX 43 H00D 2 0.248740 0.629250 0.396226 11.00000 -1.20000 AFIX 0 C00E 1 0.319735 0.473605 0.574232 11.00000 0.05150 0.04887 = 0.04506 0.01228 0.01809 0.00016 AFIX 43 H00E 2 0.314793 0.486068 0.614952 11.00000 -1.20000 AFIX 0 C00F 1 0.312264 0.352862 0.545860 11.00000 0.04515 0.03854 = 0.07042 0.01504 0.02038 -0.00298 AFIX 43 H00F 2 0.303169 0.282846 0.567735 11.00000 -1.20000 AFIX 0 C00G 1 0.325726 0.993000 0.543230 11.00000 0.05486 0.03724 = 0.05504 0.00022 0.02083 0.00351 AFIX 43 H00G 2 0.294226 1.042899 0.539503 11.00000 -1.20000 AFIX 0 C00H 1 0.255602 0.866064 0.270605 11.00000 0.05635 0.05987 = 0.04497 0.00988 0.00696 0.00638 AFIX 43 H00H 2 0.257210 0.926434 0.238920 11.00000 -1.20000 AFIX 0 C00I 1 0.375913 1.005898 0.336546 11.00000 0.05221 0.05606 = 0.06233 0.02369 0.01203 -0.00663 C00J 1 0.374787 1.009793 0.597256 11.00000 0.07368 0.04731 = 0.05504 -0.01255 0.02044 -0.00444 AFIX 43 H00J 2 0.376609 1.071871 0.629571 11.00000 -1.20000 AFIX 0 C00K 1 0.318229 0.335111 0.484850 11.00000 0.04632 0.03262 = 0.08317 -0.00450 0.02737 -0.00461 AFIX 43 H00K 2 0.312707 0.253137 0.465292 11.00000 -1.20000 AFIX 0 C00L 1 0.384992 0.828230 0.278248 11.00000 0.05732 0.09470 = 0.03592 0.01730 0.01489 0.02133 C00M 1 0.202101 0.726751 0.314776 11.00000 0.03777 0.06295 = 0.06082 -0.00089 0.00412 -0.00294 AFIX 43 H00M 2 0.167819 0.691485 0.312798 11.00000 -1.20000 AFIX 0 C00N 1 0.420809 0.933680 0.602625 11.00000 0.05702 0.05972 = 0.04638 -0.01255 0.00122 -0.01141 AFIX 43 H00N 2 0.453615 0.943879 0.639117 11.00000 -1.20000 AFIX 0 C00O 1 0.204406 0.816879 0.267889 11.00000 0.04318 0.07576 = 0.04953 0.00103 -0.00368 0.00705 AFIX 43 H00O 2 0.171655 0.844108 0.234765 11.00000 -1.20000 AFIX 0 C00P 1 0.422945 0.920217 0.275188 11.00000 0.04975 0.14350 = 0.06162 0.04748 0.02641 0.01354 AFIX 43 H00P 2 0.448605 0.911498 0.253167 11.00000 -1.20000 AFIX 0 PART 1 C00Q 1 0.488378 0.829171 0.446252 21.00000 0.04578 0.04823 = 0.06692 0.00849 0.01603 -0.01333 AFIX 23 H00I 2 0.485674 0.886098 0.409090 21.00000 -1.20000 H00L 2 0.483634 0.874091 0.483863 21.00000 -1.20000 AFIX 0 C00R 1 0.529926 0.653257 0.409119 21.00000 0.03768 0.08026 = 0.07369 0.00854 0.02434 -0.00082 AFIX 23 H00Q 2 0.553051 0.575759 0.420694 21.00000 -1.20000 H00R 2 0.530961 0.695945 0.369092 21.00000 -1.20000 AFIX 0 PART 0 C00S 1 0.500000 0.572577 0.250000 10.50000 0.07798 0.08534 = 0.08370 0.00000 0.03673 0.00000 PART -1 AFIX 137 H00 2 0.496605 0.603689 0.206435 10.50000 -1.50000 H 2 0.534468 0.603689 0.281916 10.50000 -1.50000 HA 2 0.468927 0.603689 0.261649 10.50000 -1.50000 AFIX 0 PART 0 C00T 1 0.353070 1.091725 0.376489 11.00000 0.09882 0.04339 = 0.09187 0.00245 0.03497 -0.01318 AFIX 137 H00S 2 0.312896 1.094500 0.356809 11.00000 -1.50000 H00T 2 0.367983 1.177783 0.377485 11.00000 -1.50000 H00U 2 0.363497 1.058628 0.421111 11.00000 -1.50000 AFIX 0 C00U 1 0.416634 1.029184 0.310663 11.00000 0.05477 0.09857 = 0.08066 0.04048 0.01615 -0.00741 AFIX 43 H00V 2 0.437175 1.105758 0.315724 11.00000 -1.20000 AFIX 0 C00V 1 0.369634 0.700384 0.246276 11.00000 0.08730 0.11831 = 0.04917 -0.00190 0.02296 0.03977 AFIX 137 H00W 2 0.378009 0.634006 0.279868 11.00000 -1.50000 H00X 2 0.390647 0.684629 0.217307 11.00000 -1.50000 H00Y 2 0.330226 0.699093 0.220792 11.00000 -1.50000 AFIX 0 C4 1 0.500000 0.262977 0.250000 10.50000 0.22187 0.57327 = 0.13444 0.00000 0.08147 0.00000 PART 1 C00X 1 0.530464 0.733346 0.461361 21.00000 0.03004 0.07335 = 0.05657 0.00082 0.00341 -0.01628 AFIX 13 H00Z 2 0.555670 0.717569 0.507105 21.00000 -1.20000 AFIX 0 PART 0 C00Y 1 0.449934 0.379380 0.209552 11.00000 0.07875 0.14854 = 0.07926 -0.01631 0.00667 -0.01121 AFIX 23 H1 2 0.440312 0.384720 0.161592 11.00000 -1.20000 HB 2 0.417444 0.384721 0.223488 11.00000 -1.20000 AFIX 0 PART 2 C1 1 0.536050 0.622590 0.426432 -21.00000 0.01602 0.06710 = 0.04388 0.01113 -0.00121 0.01554 AFIX 23 H1A 2 0.563742 0.604376 0.469858 -21.00000 -1.20000 H1B 2 0.542169 0.575056 0.390338 -21.00000 -1.20000 AFIX 0 C2 1 0.518612 0.750737 0.413600 -21.00000 0.03123 0.08467 = 0.06584 0.01184 0.01268 -0.01794 AFIX 13 H2 2 0.516766 0.794250 0.372107 -21.00000 -1.20000 AFIX 0 C3 1 0.497361 0.809163 0.459434 -21.00000 0.03084 0.06784 = 0.07535 -0.00109 0.01254 0.00378 AFIX 23 H3A 2 0.478785 0.892335 0.446444 -21.00000 -1.20000 H3B 2 0.521320 0.805863 0.505897 -21.00000 -1.20000 AFIX 0 PART 0 C5 1 0.500000 0.455183 0.250000 10.50000 0.13104 0.10683 = 0.08717 0.00000 0.05507 0.00000 HKLF 4 REM ds010214r2_0m_a.res in C2/c REM R1 = 0.0358 for 4213 Fo > 4sig(Fo) and 0.0531 for all 5421 data REM 335 parameters refined using 6 restraints END WGHT 0.0484 4.0107 REM Highest difference peak 0.426, deepest hole -0.570, 1-sigma level 0.074 Q1 1 0.4256 0.6551 0.4558 11.00000 0.05 0.43 Q2 1 0.4621 0.6442 0.3832 11.00000 0.05 0.40 Q3 1 0.4364 0.7150 0.3848 11.00000 0.05 0.40 Q4 1 0.3986 0.7043 0.4232 11.00000 0.05 0.38 Q5 1 0.4454 0.7376 0.4100 11.00000 0.05 0.36 Q6 1 0.3431 0.6150 0.4598 11.00000 0.05 0.34 ; _shelx_res_checksum 95801 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 Pd01 Pd 0.44859(2) 0.64336(2) 0.42181(2) 0.03817(10) Uani 1 1 d D . . . . P002 P 0.36626(3) 0.69449(8) 0.44063(4) 0.03262(18) Uani 1 1 d . . . . . Cl03 Cl 0.42927(4) 0.42866(10) 0.37623(5) 0.0630(3) Uani 1 1 d . . . . . N004 N 0.35685(12) 0.8802(3) 0.31784(13) 0.0469(7) Uani 1 1 d . . . . . C005 C 0.30329(12) 0.7384(3) 0.36895(14) 0.0352(6) Uani 1 1 d . . . . . C006 C 0.34148(12) 0.5617(3) 0.48129(15) 0.0344(6) Uani 1 1 d . . . . . C007 C 0.36982(12) 0.8262(3) 0.49928(14) 0.0347(7) Uani 1 1 d . . . . . C008 C 0.30528(13) 0.8266(3) 0.32032(15) 0.0395(7) Uani 1 1 d . . . . . C009 C 0.33461(13) 0.5774(3) 0.54266(15) 0.0410(7) Uani 1 1 d . . . . . H009 H 0.340109 0.658848 0.562758 0.049 Uiso 1 1 calc R U . . . C00A C 0.41881(15) 0.8422(3) 0.55434(16) 0.0471(8) Uani 1 1 d . . . . . H00A H 0.450144 0.791268 0.558598 0.057 Uiso 1 1 calc R U . . . C00B C 0.32376(13) 0.9023(3) 0.49514(15) 0.0391(7) Uani 1 1 d . . . . . H00B H 0.290706 0.891920 0.459007 0.047 Uiso 1 1 calc R U . . . C00C C 0.33243(13) 0.4388(3) 0.45239(17) 0.0437(8) Uani 1 1 d . . . . . H00C H 0.335934 0.426139 0.410922 0.052 Uiso 1 1 calc R U . . . C00D C 0.25087(14) 0.6892(4) 0.36460(17) 0.0476(8) Uani 1 1 d . . . . . H00D H 0.248740 0.629250 0.396226 0.057 Uiso 1 1 calc R U . . . C00E C 0.31973(14) 0.4736(3) 0.57423(16) 0.0481(8) Uani 1 1 d . . . . . H00E H 0.314793 0.486068 0.614952 0.058 Uiso 1 1 calc R U . . . C00F C 0.31226(15) 0.3529(3) 0.54586(19) 0.0512(9) Uani 1 1 d . . . . . H00F H 0.303169 0.282846 0.567735 0.061 Uiso 1 1 calc R U . . . C00G C 0.32573(15) 0.9930(3) 0.54323(17) 0.0485(8) Uani 1 1 d . . . . . H00G H 0.294226 1.042899 0.539503 0.058 Uiso 1 1 calc R U . . . C00H C 0.25560(16) 0.8661(4) 0.27060(18) 0.0565(9) Uani 1 1 d . . . . . H00H H 0.257210 0.926434 0.238920 0.068 Uiso 1 1 calc R U . . . C00I C 0.37591(16) 1.0059(4) 0.33655(19) 0.0589(10) Uani 1 1 d . . . . . C00J C 0.37479(17) 1.0098(4) 0.59726(18) 0.0591(10) Uani 1 1 d . . . . . H00J H 0.376609 1.071871 0.629571 0.071 Uiso 1 1 calc R U . . . C00K C 0.31823(15) 0.3351(3) 0.4849(2) 0.0527(9) Uani 1 1 d . . . . . H00K H 0.312707 0.253137 0.465292 0.063 Uiso 1 1 calc R U . . . C00L C 0.38499(17) 0.8282(4) 0.27825(17) 0.0629(11) Uani 1 1 d . . . . . C00M C 0.20210(15) 0.7268(4) 0.31478(18) 0.0572(9) Uani 1 1 d . . . . . H00M H 0.167819 0.691485 0.312798 0.069 Uiso 1 1 calc R U . . . C00N C 0.42081(16) 0.9337(4) 0.60263(17) 0.0587(10) Uani 1 1 d . . . . . H00N H 0.453615 0.943879 0.639117 0.070 Uiso 1 1 calc R U . . . C00O C 0.20441(16) 0.8169(4) 0.26789(19) 0.0613(10) Uani 1 1 d . . . . . H00O H 0.171655 0.844108 0.234765 0.074 Uiso 1 1 calc R U . . . C00P C 0.42295(18) 0.9202(6) 0.2752(2) 0.0831(15) Uani 1 1 d . . . . . H00P H 0.448605 0.911498 0.253167 0.100 Uiso 1 1 calc R U . . . C00Q C 0.4884(6) 0.8292(12) 0.4463(10) 0.055(4) Uani 0.645(14) 1 d D . P A 1 H00I H 0.485674 0.886098 0.409090 0.065 Uiso 0.645(14) 1 calc R U P A 1 H00L H 0.483634 0.874091 0.483863 0.065 Uiso 0.645(14) 1 calc R U P A 1 C00R C 0.5299(5) 0.6533(12) 0.4091(6) 0.063(4) Uani 0.645(14) 1 d D . P A 1 H00Q H 0.553051 0.575759 0.420694 0.075 Uiso 0.645(14) 1 calc R U P A 1 H00R H 0.530961 0.695945 0.369092 0.075 Uiso 0.645(14) 1 calc R U P A 1 C00S C 0.500000 0.5726(8) 0.250000 0.0800(18) Uani 1 2 d S T P . . H00 H 0.496605 0.603689 0.206435 0.120 Uiso 0.5 1 calc R U P B -1 H H 0.534468 0.603689 0.281916 0.120 Uiso 0.5 1 calc R U P B -1 HA H 0.468927 0.603689 0.261649 0.120 Uiso 0.5 1 calc R U P B -1 C00T C 0.3531(2) 1.0917(4) 0.3765(2) 0.0775(13) Uani 1 1 d . . . . . H00S H 0.312896 1.094500 0.356809 0.116 Uiso 1 1 calc R U . . . H00T H 0.367983 1.177783 0.377485 0.116 Uiso 1 1 calc R U . . . H00U H 0.363497 1.058628 0.421111 0.116 Uiso 1 1 calc R U . . . C00U C 0.41663(18) 1.0292(5) 0.3107(2) 0.0799(14) Uani 1 1 d . . . . . H00V H 0.437175 1.105758 0.315724 0.096 Uiso 1 1 calc R U . . . C00V C 0.3696(2) 0.7004(5) 0.2463(2) 0.0851(15) Uani 1 1 d . . . . . H00W H 0.378009 0.634006 0.279868 0.128 Uiso 1 1 calc R U . . . H00X H 0.390647 0.684629 0.217307 0.128 Uiso 1 1 calc R U . . . H00Y H 0.330226 0.699093 0.220792 0.128 Uiso 1 1 calc R U . . . C4 C 0.500000 0.263(3) 0.250000 0.305(12) Uani 1 2 d S T P . . C00X C 0.5305(3) 0.7333(7) 0.4614(4) 0.056(2) Uani 0.645(14) 1 d D . P A 1 H00Z H 0.555670 0.717569 0.507105 0.068 Uiso 0.645(14) 1 calc R U P A 1 C00Y C 0.4499(2) 0.3794(6) 0.2096(3) 0.1075(19) Uani 1 1 d . . . . . H1 H 0.440312 0.384720 0.161592 0.129 Uiso 1 1 calc R U . . . HB H 0.417444 0.384721 0.223488 0.129 Uiso 1 1 calc R U . . . C1 C 0.5361(9) 0.6226(18) 0.4264(11) 0.045(5) Uani 0.355(14) 1 d D . P A 2 H1A H 0.563742 0.604376 0.469858 0.054 Uiso 0.355(14) 1 calc R U P A 2 H1B H 0.542169 0.575056 0.390338 0.054 Uiso 0.355(14) 1 calc R U P A 2 C2 C 0.5186(5) 0.7507(15) 0.4136(8) 0.062(4) Uani 0.355(14) 1 d D . P A 2 H2 H 0.516766 0.794250 0.372107 0.074 Uiso 0.355(14) 1 calc R U P A 2 C3 C 0.4974(13) 0.809(2) 0.4594(18) 0.060(8) Uani 0.355(14) 1 d D . P A 2 H3A H 0.478785 0.892335 0.446444 0.071 Uiso 0.355(14) 1 calc R U P A 2 H3B H 0.521320 0.805863 0.505897 0.071 Uiso 0.355(14) 1 calc R U P A 2 C5 C 0.500000 0.4552(10) 0.250000 0.104(3) Uani 1 2 d S T P . . 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 Pd01 0.02960(14) 0.04495(17) 0.03845(14) 0.00274(10) 0.00980(10) 0.00049(10) P002 0.0278(4) 0.0329(4) 0.0352(4) 0.0017(3) 0.0084(3) -0.0011(3) Cl03 0.0677(6) 0.0600(6) 0.0699(6) -0.0164(5) 0.0347(5) -0.0106(5) N004 0.0460(17) 0.0550(19) 0.0390(14) 0.0122(13) 0.0137(13) 0.0015(14) C005 0.0320(15) 0.0360(16) 0.0342(15) -0.0019(13) 0.0070(12) 0.0016(13) C006 0.0252(14) 0.0312(16) 0.0443(16) 0.0050(13) 0.0087(12) 0.0003(12) C007 0.0311(16) 0.0330(16) 0.0376(15) 0.0042(12) 0.0085(13) -0.0040(12) C008 0.0392(18) 0.0408(18) 0.0355(16) -0.0021(13) 0.0089(14) 0.0016(14) C009 0.0448(18) 0.0351(17) 0.0430(17) 0.0023(14) 0.0150(14) -0.0005(14) C00A 0.0417(19) 0.047(2) 0.0466(18) -0.0037(15) 0.0075(15) -0.0022(15) C00B 0.0383(17) 0.0331(16) 0.0427(16) 0.0004(13) 0.0096(14) -0.0025(14) C00C 0.0380(18) 0.0407(19) 0.0566(19) -0.0050(15) 0.0218(15) -0.0042(14) C00D 0.0357(18) 0.054(2) 0.0466(18) 0.0028(16) 0.0059(15) -0.0047(16) C00E 0.051(2) 0.049(2) 0.0451(17) 0.0123(16) 0.0181(16) 0.0002(16) C00F 0.045(2) 0.039(2) 0.070(2) 0.0150(17) 0.0204(18) -0.0030(15) C00G 0.055(2) 0.0372(19) 0.0550(19) 0.0002(15) 0.0208(17) 0.0035(16) C00H 0.056(2) 0.060(2) 0.0450(19) 0.0099(16) 0.0070(17) 0.0064(18) C00I 0.052(2) 0.056(2) 0.062(2) 0.0237(19) 0.0120(18) -0.0066(18) C00J 0.074(3) 0.047(2) 0.055(2) -0.0126(17) 0.020(2) -0.004(2) C00K 0.046(2) 0.0326(19) 0.083(3) -0.0045(17) 0.0274(19) -0.0046(15) C00L 0.057(2) 0.095(3) 0.0359(18) 0.0173(19) 0.0149(17) 0.021(2) C00M 0.0378(19) 0.063(2) 0.061(2) -0.0009(19) 0.0041(17) -0.0029(18) C00N 0.057(2) 0.060(2) 0.0464(19) -0.0126(17) 0.0012(17) -0.0114(19) C00O 0.043(2) 0.076(3) 0.050(2) 0.0010(19) -0.0037(17) 0.007(2) C00P 0.050(2) 0.144(5) 0.062(3) 0.047(3) 0.026(2) 0.014(3) C00Q 0.046(7) 0.048(5) 0.067(7) 0.008(4) 0.016(6) -0.013(5) C00R 0.038(6) 0.080(10) 0.074(9) 0.009(6) 0.024(6) -0.001(5) C00S 0.078(5) 0.085(5) 0.084(5) 0.000 0.037(4) 0.000 C00T 0.099(4) 0.043(2) 0.092(3) 0.002(2) 0.035(3) -0.013(2) C00U 0.055(3) 0.099(4) 0.081(3) 0.040(3) 0.016(2) -0.007(3) C00V 0.087(3) 0.118(4) 0.049(2) -0.002(3) 0.023(2) 0.040(3) C4 0.222(19) 0.57(4) 0.134(12) 0.000 0.081(13) 0.000 C00X 0.030(3) 0.073(5) 0.057(5) 0.001(3) 0.003(3) -0.016(3) C00Y 0.079(4) 0.149(6) 0.079(3) -0.016(4) 0.007(3) -0.011(4) C1 0.016(5) 0.067(10) 0.044(9) 0.011(7) -0.001(5) 0.016(6) C2 0.031(6) 0.085(11) 0.066(10) 0.012(8) 0.013(6) -0.018(7) C3 0.031(9) 0.068(14) 0.075(15) -0.001(13) 0.013(10) 0.004(9) C5 0.131(8) 0.107(7) 0.087(5) 0.000 0.055(6) 0.000 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 '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 P002 Pd01 Cl03 102.07(3) . . ? C00Q Pd01 P002 97.6(3) . . ? C00Q Pd01 Cl03 159.4(4) . . ? C00Q Pd01 C00R 66.5(4) . . ? C00Q Pd01 C00X 38.2(4) . . ? C00R Pd01 P002 164.0(3) . . ? C00R Pd01 Cl03 93.6(3) . . ? C00X Pd01 P002 129.5(2) . . ? C00X Pd01 Cl03 126.0(2) . . ? C00X Pd01 C00R 37.2(3) . . ? C1 Pd01 P002 165.9(6) . . ? C1 Pd01 Cl03 89.5(6) . . ? C2 Pd01 P002 135.8(4) . . ? C2 Pd01 Cl03 120.0(5) . . ? C2 Pd01 C1 37.2(5) . . ? C3 Pd01 P002 101.4(6) . . ? C3 Pd01 Cl03 156.4(6) . . ? C3 Pd01 C1 67.0(7) . . ? C3 Pd01 C2 38.6(6) . . ? C005 P002 Pd01 118.99(10) . . ? C006 P002 Pd01 112.83(10) . . ? C006 P002 C005 103.54(13) . . ? C007 P002 Pd01 116.90(10) . . ? C007 P002 C005 102.22(13) . . ? C007 P002 C006 99.81(13) . . ? C00I N004 C008 125.2(3) . . ? C00L N004 C008 122.8(3) . . ? C00L N004 C00I 109.4(3) . . ? C008 C005 P002 122.3(2) . . ? C008 C005 C00D 117.7(3) . . ? C00D C005 P002 119.9(2) . . ? C009 C006 P002 122.2(2) . . ? C00C C006 P002 119.7(2) . . ? C00C C006 C009 118.0(3) . . ? C00A C007 P002 119.0(2) . . ? C00B C007 P002 122.3(2) . . ? C00B C007 C00A 118.3(3) . . ? C005 C008 N004 123.0(3) . . ? C005 C008 C00H 120.0(3) . . ? C00H C008 N004 117.0(3) . . ? C006 C009 H009 119.5 . . ? C00E C009 C006 121.0(3) . . ? C00E C009 H009 119.5 . . ? C007 C00A H00A 120.0 . . ? C00N C00A C007 120.1(3) . . ? C00N C00A H00A 120.0 . . ? C007 C00B H00B 119.2 . . ? C00G C00B C007 121.5(3) . . ? C00G C00B H00B 119.2 . . ? C006 C00C H00C 119.7 . . ? C00K C00C C006 120.6(3) . . ? C00K C00C H00C 119.7 . . ? C005 C00D H00D 119.0 . . ? C00M C00D C005 122.0(3) . . ? C00M C00D H00D 119.0 . . ? C009 C00E H00E 119.9 . . ? C00F C00E C009 120.3(3) . . ? C00F C00E H00E 119.9 . . ? C00E C00F H00F 120.1 . . ? C00E C00F C00K 119.8(3) . . ? C00K C00F H00F 120.1 . . ? C00B C00G H00G 120.1 . . ? C00B C00G C00J 119.8(3) . . ? C00J C00G H00G 120.1 . . ? C008 C00H H00H 119.5 . . ? C00O C00H C008 121.0(3) . . ? C00O C00H H00H 119.5 . . ? N004 C00I C00T 123.7(3) . . ? C00U C00I N004 106.7(4) . . ? C00U C00I C00T 129.7(4) . . ? C00G C00J H00J 120.3 . . ? C00N C00J C00G 119.4(3) . . ? C00N C00J H00J 120.3 . . ? C00C C00K H00K 119.8 . . ? C00F C00K C00C 120.3(3) . . ? C00F C00K H00K 119.8 . . ? N004 C00L C00V 121.2(4) . . ? C00P C00L N004 106.4(4) . . ? C00P C00L C00V 132.4(4) . . ? C00D C00M H00M 120.1 . . ? C00D C00M C00O 119.8(3) . . ? C00O C00M H00M 120.1 . . ? C00A C00N H00N 119.6 . . ? C00J C00N C00A 120.8(3) . . ? C00J C00N H00N 119.6 . . ? C00H C00O C00M 119.4(3) . . ? C00H C00O H00O 120.3 . . ? C00M C00O H00O 120.3 . . ? C00L C00P H00P 125.8 . . ? C00L C00P C00U 108.4(4) . . ? C00U C00P H00P 125.8 . . ? Pd01 C00Q H00I 116.4 . . ? Pd01 C00Q H00L 116.4 . . ? H00I C00Q H00L 113.4 . . ? C00X C00Q Pd01 71.8(5) . . ? C00X C00Q H00I 116.4 . . ? C00X C00Q H00L 116.4 . . ? Pd01 C00R H00Q 116.5 . . ? Pd01 C00R H00R 116.5 . . ? H00Q C00R H00R 113.5 . . ? C00X C00R Pd01 70.9(5) . . ? C00X C00R H00Q 116.5 . . ? C00X C00R H00R 116.5 . . ? H00 C00S H 109.5 . . ? H00 C00S HA 109.5 . . ? H C00S HA 109.5 . . ? C5 C00S H00 109.5 . . ? C5 C00S H 109.5 . . ? C5 C00S HA 109.5 . . ? C00I C00T H00S 109.5 . . ? C00I C00T H00T 109.5 . . ? C00I C00T H00U 109.5 . . ? H00S C00T H00T 109.5 . . ? H00S C00T H00U 109.5 . . ? H00T C00T H00U 109.5 . . ? C00I C00U C00P 109.1(4) . . ? C00I C00U H00V 125.4 . . ? C00P C00U H00V 125.4 . . ? C00L C00V H00W 109.5 . . ? C00L C00V H00X 109.5 . . ? C00L C00V H00Y 109.5 . . ? H00W C00V H00X 109.5 . . ? H00W C00V H00Y 109.5 . . ? H00X C00V H00Y 109.5 . . ? C00Y C4 C00Y 93.2(15) . 2_655 ? C00Y C4 C5 46.6(7) 2_655 . ? C00Y C4 C5 46.6(7) . . ? Pd01 C00X H00Z 121.9 . . ? C00Q C00X Pd01 70.1(6) . . ? C00Q C00X H00Z 121.9 . . ? C00R C00X Pd01 71.9(6) . . ? C00R C00X C00Q 115.9(12) . . ? C00R C00X H00Z 121.9 . . ? C4 C00Y H1 116.0 . . ? C4 C00Y HB 116.0 . . ? H1 C00Y HB 113.0 . . ? C5 C00Y C4 75.0(8) . . ? C5 C00Y H1 116.0 . . ? C5 C00Y HB 116.0 . . ? Pd01 C1 H1A 116.7 . . ? Pd01 C1 H1B 116.7 . . ? H1A C1 H1B 113.7 . . ? C2 C1 Pd01 69.5(8) . . ? C2 C1 H1A 116.7 . . ? C2 C1 H1B 116.7 . . ? Pd01 C2 H2 121.7 . . ? C1 C2 Pd01 73.3(10) . . ? C1 C2 H2 121.7 . . ? C1 C2 C3 116.2(19) . . ? C3 C2 Pd01 68.7(11) . . ? C3 C2 H2 121.7 . . ? Pd01 C3 H3A 116.3 . . ? Pd01 C3 H3B 116.3 . . ? C2 C3 Pd01 72.7(10) . . ? C2 C3 H3A 116.3 . . ? C2 C3 H3B 116.3 . . ? H3A C3 H3B 113.3 . . ? C00S C5 C4 180.0 . . ? C00S C5 C00Y 121.6(4) . 2_655 ? C00S C5 C00Y 121.6(4) . . ? C00Y C5 C4 58.4(4) . . ? C00Y C5 C4 58.4(4) 2_655 . ? C00Y C5 C00Y 116.8(8) . 2_655 ? 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 Pd01 P002 2.3203(8) . ? Pd01 Cl03 2.3952(10) . ? Pd01 C00Q 2.140(12) . ? Pd01 C00R 2.175(13) . ? Pd01 C00X 2.163(5) . ? Pd01 C1 2.20(2) . ? Pd01 C2 2.150(10) . ? Pd01 C3 2.10(2) . ? P002 C005 1.849(3) . ? P002 C006 1.842(3) . ? P002 C007 1.827(3) . ? N004 C008 1.438(4) . ? N004 C00I 1.390(5) . ? N004 C00L 1.389(5) . ? C005 C008 1.394(4) . ? C005 C00D 1.396(4) . ? C006 C009 1.391(4) . ? C006 C00C 1.390(4) . ? C007 C00A 1.396(4) . ? C007 C00B 1.384(4) . ? C008 C00H 1.400(5) . ? C009 H009 0.9300 . ? C009 C00E 1.383(4) . ? C00A H00A 0.9300 . ? C00A C00N 1.385(5) . ? C00B H00B 0.9300 . ? C00B C00G 1.376(4) . ? C00C H00C 0.9300 . ? C00C C00K 1.386(5) . ? C00D H00D 0.9300 . ? C00D C00M 1.381(5) . ? C00E H00E 0.9300 . ? C00E C00F 1.366(5) . ? C00F H00F 0.9300 . ? C00F C00K 1.376(5) . ? C00G H00G 0.9300 . ? C00G C00J 1.387(5) . ? C00H H00H 0.9300 . ? C00H C00O 1.377(5) . ? C00I C00T 1.478(6) . ? C00I C00U 1.351(6) . ? C00J H00J 0.9300 . ? C00J C00N 1.378(5) . ? C00K H00K 0.9300 . ? C00L C00P 1.368(6) . ? C00L C00V 1.471(6) . ? C00M H00M 0.9300 . ? C00M C00O 1.381(5) . ? C00N H00N 0.9300 . ? C00O H00O 0.9300 . ? C00P H00P 0.9300 . ? C00P C00U 1.393(7) . ? C00Q H00I 0.9700 . ? C00Q H00L 0.9700 . ? C00Q C00X 1.407(14) . ? C00R H00Q 0.9700 . ? C00R H00R 0.9700 . ? C00R C00X 1.384(11) . ? C00S H00 0.9600 . ? C00S H 0.9600 . ? C00S HA 0.9600 . ? C00S C5 1.207(10) . ? C00T H00S 0.9600 . ? C00T H00T 0.9600 . ? C00T H00U 0.9600 . ? C00U H00V 0.9300 . ? C00V H00W 0.9600 . ? C00V H00X 0.9600 . ? C00V H00Y 0.9600 . ? C4 C00Y 1.74(2) . ? C4 C00Y 1.74(2) 2_655 ? C4 C5 1.98(3) . ? C00X H00Z 0.9800 . ? C00Y H1 0.9700 . ? C00Y HB 0.9700 . ? C00Y C5 1.487(7) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C1 C2 1.387(15) . ? C2 H2 0.9800 . ? C2 C3 1.406(19) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? 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 Pd01 P002 C005 C008 -46.7(3) . . . . ? Pd01 P002 C005 C00D 137.5(2) . . . . ? Pd01 P002 C006 C009 120.5(2) . . . . ? Pd01 P002 C006 C00C -55.4(3) . . . . ? Pd01 P002 C007 C00A -34.8(3) . . . . ? Pd01 P002 C007 C00B 152.1(2) . . . . ? Pd01 C00Q C00X C00R 57.1(10) . . . . ? Pd01 C00R C00X C00Q -56.1(9) . . . . ? Pd01 C1 C2 C3 55.2(17) . . . . ? P002 C005 C008 N004 6.7(4) . . . . ? P002 C005 C008 C00H -173.9(3) . . . . ? P002 C005 C00D C00M 175.1(3) . . . . ? P002 C006 C009 C00E -175.4(3) . . . . ? P002 C006 C00C C00K 174.7(3) . . . . ? P002 C007 C00A C00N -174.2(3) . . . . ? P002 C007 C00B C00G 173.8(2) . . . . ? N004 C008 C00H C00O 178.1(3) . . . . ? N004 C00I C00U C00P 0.7(4) . . . . ? N004 C00L C00P C00U -2.1(4) . . . . ? C005 P002 C006 C009 -109.5(3) . . . . ? C005 P002 C006 C00C 74.5(3) . . . . ? C005 P002 C007 C00A -166.6(2) . . . . ? C005 P002 C007 C00B 20.4(3) . . . . ? C005 C008 C00H C00O -1.4(5) . . . . ? C005 C00D C00M C00O -0.8(6) . . . . ? C006 P002 C005 C008 -172.9(2) . . . . ? C006 P002 C005 C00D 11.4(3) . . . . ? C006 P002 C007 C00A 87.1(3) . . . . ? C006 P002 C007 C00B -85.9(3) . . . . ? C006 C009 C00E C00F 0.9(5) . . . . ? C006 C00C C00K C00F 0.8(5) . . . . ? C007 P002 C005 C008 83.8(3) . . . . ? C007 P002 C005 C00D -92.0(3) . . . . ? C007 P002 C006 C009 -4.3(3) . . . . ? C007 P002 C006 C00C 179.8(2) . . . . ? C007 C00A C00N C00J 0.1(6) . . . . ? C007 C00B C00G C00J 0.2(5) . . . . ? C008 N004 C00I C00T 15.3(5) . . . . ? C008 N004 C00I C00U -164.0(3) . . . . ? C008 N004 C00L C00P 165.0(3) . . . . ? C008 N004 C00L C00V -12.0(5) . . . . ? C008 C005 C00D C00M -0.9(5) . . . . ? C008 C00H C00O C00M -0.3(6) . . . . ? C009 C006 C00C C00K -1.4(5) . . . . ? C009 C00E C00F C00K -1.6(5) . . . . ? C00A C007 C00B C00G 0.8(5) . . . . ? C00B C007 C00A C00N -1.0(5) . . . . ? C00B C00G C00J C00N -1.0(5) . . . . ? C00C C006 C009 C00E 0.6(5) . . . . ? C00D C005 C008 N004 -177.5(3) . . . . ? C00D C005 C008 C00H 2.0(4) . . . . ? C00D C00M C00O C00H 1.4(6) . . . . ? C00E C00F C00K C00C 0.8(5) . . . . ? C00G C00J C00N C00A 0.9(6) . . . . ? C00I N004 C008 C005 -104.8(4) . . . . ? C00I N004 C008 C00H 75.7(4) . . . . ? C00I N004 C00L C00P 2.6(4) . . . . ? C00I N004 C00L C00V -174.4(3) . . . . ? C00L N004 C008 C005 95.5(4) . . . . ? C00L N004 C008 C00H -83.9(4) . . . . ? C00L N004 C00I C00T 177.2(4) . . . . ? C00L N004 C00I C00U -2.1(4) . . . . ? C00L C00P C00U C00I 0.8(5) . . . . ? C00T C00I C00U C00P -178.5(4) . . . . ? C00V C00L C00P C00U 174.4(4) . . . . ? C4 C00Y C5 C00S 180.000(1) . . . . ? C4 C00Y C5 C00Y 0.000(1) . . . 2_655 ? C00Y C4 C00Y C5 0.000(2) 2_655 . . . ? C1 C2 C3 Pd01 -57.6(17) . . . . ?