#------------------------------------------------------------------------------ #$Date: 2021-05-27 06:35:26 +0300 (Thu, 27 May 2021) $ #$Revision: 265526 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/06/7060692.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_7060692 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_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D1NJ00866H _journal_year 2021 _chemical_formula_moiety 'C27 H27 N P Pd, F6.174 Sb' _chemical_formula_sum 'C27 H27 F6.18 N P Pd Sb' _chemical_formula_weight 741.94 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _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 89.114(2) _cell_angle_beta 75.267(2) _cell_angle_gamma 81.910(2) _cell_formula_units_Z 2 _cell_length_a 8.9132(8) _cell_length_b 11.1285(10) _cell_length_c 14.9029(14) _cell_measurement_reflns_used 9213 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 30.51 _cell_measurement_theta_min 2.30 _cell_volume 1415.1(2) _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 'olex2.solve 1.3 (Bourhis et al., 2015)' _diffrn_ambient_temperature 293.15 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.760 _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 0.0227 _diffrn_reflns_av_unetI/netI 0.0283 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.760 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 16266 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.760 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.335 _diffrn_reflns_theta_min 1.849 _diffrn_source_current 30.0 _diffrn_source_power 1.35 _diffrn_source_voltage 45.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.704 _exptl_absorpt_correction_T_max 0.7462 _exptl_absorpt_correction_T_min 0.4205 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour 'clear dark violet' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary violet _exptl_crystal_density_diffrn 1.741 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 727 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.16 _refine_diff_density_max 0.352 _refine_diff_density_min -0.752 _refine_diff_density_rms 0.081 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 404 _refine_ls_number_reflns 7064 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.040 _refine_ls_R_factor_all 0.0381 _refine_ls_R_factor_gt 0.0294 _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^)+(0.0389P)^2^+0.3385P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0731 _refine_ls_wR_factor_ref 0.0777 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5844 _reflns_number_total 7064 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1nj00866h2.cif _cod_data_source_block ds250113_0m _cod_database_code 7060692 _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 0.772 _shelx_estimated_absorpt_t_min 0.629 _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. Others Sof(Sb6A)=1-FVAR(1) Sof(Sb6)=FVAR(1) Sof(F0AB)=Sof(F4A)=1-FVAR(2) Sof(F4)=FVAR(2) Sof(F2A)=Sof(F5A)=1-FVAR(3) Sof(F2)=Sof(F5)=FVAR(3) Sof(F7)=1-FVAR(4) Sof(F0AA)=Sof(F6)=FVAR(4) 3.a Ternary CH refined with riding coordinates: C00K(H00K), C00S(H00S) 3.b Secondary CH2 refined with riding coordinates: C00I(H00c,H00g), C00T(H00h,H00i) 3.c Aromatic/amide H refined with riding coordinates: C009(H009), C00A(H00A), C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00J(H00J), C00L(H00L), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00U(H00U), C00W(H00W), C00Y(H00z) 3.d Idealised Me refined as rotating group: C00V(H00m,H00r,H00t), C00X(H00v,H00x,H00y) ; _shelx_res_file ; TITL ds250113_0m_a.res in P-1 ds250113_0m.res created by SHELXL-2016/6 at 17:27:48 on 12-May-2021 REM Old TITL ds250113_0m_a.res in P-1 REM SHELXT solution in P-1 REM R1 0.162, Rweak 0.014, Alpha 0.074, Orientation as input REM Formula found by SHELXT: C24 F6 N4 P Pd2 CELL 0.71073 8.9132 11.1285 14.9029 89.114 75.267 81.91 ZERR 2 0.0008 0.001 0.0014 0.002 0.002 0.002 LATT 1 SFAC C H F N P Pd Sb UNIT 54 54 12.35 2 2 2 2 L.S. 50 PLAN 5 SIZE 0.16 0.24 0.3 TEMP 20 CONF BOND $H list 4 MORE -1 fmap 2 acta OMIT 3 4 1 OMIT 0 0 1 OMIT 7 -3 10 OMIT -1 1 1 OMIT -7 4 7 OMIT -1 1 0 OMIT 1 2 2 OMIT 2 -5 1 OMIT 4 -1 4 REM REM REM WGHT 0.038900 0.338500 FVAR 0.48290 0.65996 0.75768 0.30734 0.51931 PD01 6 0.265546 0.424875 0.222563 11.00000 0.04497 0.04074 = 0.03756 -0.00068 -0.00560 0.00227 P003 5 0.387315 0.231511 0.239387 11.00000 0.03561 0.03957 = 0.02901 -0.00086 -0.00488 -0.00172 N004 4 0.222319 0.344548 0.427905 11.00000 0.05106 0.06471 = 0.03202 -0.00716 0.00012 -0.00703 C005 1 0.567164 0.189866 0.149015 11.00000 0.03854 0.04286 = 0.03414 0.00187 -0.00313 0.00306 C007 1 0.450811 0.204879 0.346932 11.00000 0.04031 0.04885 = 0.03541 0.00545 -0.01068 -0.01409 C008 1 0.264668 0.114497 0.239957 11.00000 0.03749 0.04597 = 0.03403 -0.00308 -0.00734 -0.00493 C009 1 0.678752 0.266970 0.136161 11.00000 0.04718 0.04752 = 0.05385 0.00298 -0.00452 -0.00480 AFIX 43 H009 2 0.661753 0.335017 0.174806 11.00000 -1.20000 AFIX 0 C00A 1 0.586708 0.127706 0.348241 11.00000 0.04370 0.06077 = 0.05264 0.00747 -0.01714 -0.00897 AFIX 43 H00A 2 0.647662 0.088182 0.293877 11.00000 -1.20000 AFIX 0 C00B 1 0.303328 -0.001984 0.268638 11.00000 0.04743 0.04962 = 0.06326 0.00193 -0.01995 -0.00882 AFIX 43 H00B 2 0.397207 -0.022871 0.285292 11.00000 -1.20000 AFIX 0 C00C 1 0.361010 0.263221 0.429334 11.00000 0.05376 0.05656 = 0.03273 0.00234 -0.01020 -0.01871 C00D 1 0.592624 0.089081 0.091207 11.00000 0.05557 0.06105 = 0.05216 -0.01392 0.00247 -0.00840 AFIX 43 H00D 2 0.517927 0.036645 0.099173 11.00000 -1.20000 AFIX 0 C00E 1 0.124418 0.143134 0.213744 11.00000 0.04292 0.06055 = 0.04847 -0.00213 -0.01328 -0.00105 AFIX 43 H00E 2 0.096817 0.220602 0.193487 11.00000 -1.20000 AFIX 0 C00F 1 0.815926 0.244066 0.066250 11.00000 0.04511 0.06978 = 0.05996 0.01579 0.00044 -0.00757 AFIX 43 H00F 2 0.891101 0.296119 0.058068 11.00000 -1.20000 AFIX 0 C00G 1 0.229181 0.456475 0.385146 11.00000 0.06549 0.05286 = 0.04360 -0.01352 0.00325 0.00007 C00I 1 0.359788 0.420453 0.077452 11.00000 0.08777 0.07007 = 0.03766 0.01557 -0.00597 0.00661 AFIX 23 H00C 2 0.459410 0.450581 0.055374 11.00000 -1.20000 H00G 2 0.353348 0.347417 0.044759 11.00000 -1.20000 AFIX 0 C00J 1 0.840097 0.142986 0.008671 11.00000 0.05084 0.08796 = 0.05297 0.00554 0.01183 0.00551 AFIX 43 H00J 2 0.931625 0.127311 -0.038682 11.00000 -1.20000 AFIX 0 C00K 1 0.086607 0.491648 0.365481 11.00000 0.07486 0.07811 = 0.05127 -0.02304 -0.00021 0.02449 AFIX 13 H00K 2 0.037983 0.576699 0.374327 11.00000 -1.20000 AFIX 0 C00L 1 0.407282 0.244561 0.511067 11.00000 0.08780 0.08033 = 0.03728 0.00166 -0.01989 -0.02606 AFIX 43 H00L 2 0.347340 0.283949 0.565727 11.00000 -1.20000 AFIX 0 C00M 1 0.077530 0.308684 0.431488 11.00000 0.04829 0.08942 = 0.03776 -0.01206 0.00540 -0.01299 C00N 1 0.026608 0.055892 0.217999 11.00000 0.04075 0.08388 = 0.06903 -0.00876 -0.01779 -0.01039 AFIX 43 H00N 2 -0.066523 0.075046 0.200229 11.00000 -1.20000 AFIX 0 C00O 1 0.632018 0.109285 0.430514 11.00000 0.06632 0.07350 = 0.07554 0.01671 -0.03997 -0.01303 AFIX 43 H00O 2 0.723207 0.057475 0.431135 11.00000 -1.20000 AFIX 0 C00P 1 -0.006789 0.396401 0.394789 11.00000 0.04767 0.11005 = 0.05528 -0.02184 -0.00095 0.00942 AFIX 43 H00P 2 -0.108272 0.395534 0.389320 11.00000 -1.20000 AFIX 0 C00Q 1 0.203304 -0.087810 0.272757 11.00000 0.06810 0.05247 = 0.07929 0.00395 -0.02174 -0.02049 AFIX 43 H00Q 2 0.229715 -0.165866 0.292361 11.00000 -1.20000 AFIX 0 C00S 1 0.226243 0.507759 0.096534 11.00000 0.08125 0.06776 = 0.06038 0.02131 -0.02464 0.00357 AFIX 13 H00S 2 0.134247 0.494566 0.075361 11.00000 -1.20000 AFIX 0 C00T 1 0.216509 0.600737 0.156547 11.00000 0.07725 0.05079 = 0.09164 0.01609 -0.02537 0.00477 AFIX 23 H00H 2 0.113590 0.647008 0.180661 11.00000 -1.20000 H00I 2 0.300437 0.650300 0.141775 11.00000 -1.20000 AFIX 0 C00U 1 0.542321 0.167488 0.510964 11.00000 0.09424 0.09398 = 0.05884 0.02064 -0.04747 -0.03046 AFIX 43 H00U 2 0.573154 0.154679 0.565862 11.00000 -1.20000 AFIX 0 C00V 1 0.354818 0.528894 0.391129 11.00000 0.10384 0.06169 = 0.06593 -0.00977 -0.01326 -0.02110 AFIX 137 H00M 2 0.455429 0.482544 0.364744 11.00000 -1.50000 H00R 2 0.345964 0.548268 0.454982 11.00000 -1.50000 H00T 2 0.344035 0.602548 0.357517 11.00000 -1.50000 AFIX 0 C00W 1 0.730532 0.066488 0.021062 11.00000 0.07155 0.08284 = 0.06138 -0.02444 0.01078 0.00007 AFIX 43 H00W 2 0.747973 -0.001497 -0.017694 11.00000 -1.20000 AFIX 0 C00X 1 0.039454 0.189073 0.471814 11.00000 0.06917 0.12013 = 0.05593 0.00368 0.00412 -0.03834 AFIX 137 H00V 2 0.111542 0.124523 0.435969 11.00000 -1.50000 H00X 2 -0.065482 0.179920 0.470521 11.00000 -1.50000 H00Y 2 0.047916 0.186170 0.534778 11.00000 -1.50000 AFIX 0 C00Y 1 0.065082 -0.057088 0.247771 11.00000 0.05939 0.07449 = 0.07191 -0.00727 -0.01090 -0.02973 AFIX 43 H00Z 2 -0.002712 -0.114338 0.251317 11.00000 -1.20000 AFIX 0 F1 3 0.460605 0.248342 0.722373 11.00000 0.11023 0.13909 = 0.08275 -0.02111 -0.01310 0.03726 PART 1 F0AA 3 0.410275 0.225764 0.898680 51.00000 0.09646 0.10576 = 0.07309 -0.01699 -0.05763 0.01481 F2 3 0.148739 0.241558 0.781994 41.00000 0.13106 0.29694 = 0.31823 -0.17411 -0.00481 -0.14338 F4 3 0.126079 0.341883 0.918422 31.00000 0.06451 0.32026 = 0.09516 0.02086 0.02160 -0.01419 F5 3 0.418800 0.416043 0.846858 41.00000 0.06813 0.19960 = 0.09603 -0.03929 -0.01426 -0.05435 SB6 7 0.296757 0.292389 0.819235 21.00000 0.04248 0.06100 = 0.05256 -0.00078 -0.01120 -0.01078 F6 3 0.252248 0.138657 0.794864 51.00000 0.20812 0.09416 = 0.23193 -0.00972 -0.14545 -0.04847 PART 2 SB6A 7 0.280287 0.331450 0.815970 -21.00000 0.04720 0.06873 = 0.07956 -0.02245 -0.00736 -0.01526 F6A 3 0.179072 0.344681 0.735224 0.41194 0.07312 0.20174 = 0.06998 0.02044 -0.02536 0.04839 F0AB 3 0.188852 0.178238 0.832345 -31.00000 0.39443 0.31091 = 0.21794 0.16384 -0.12810 -0.30806 F4A 3 0.139188 0.431786 0.894819 -31.00000 0.10920 0.17078 = 0.10367 -0.08094 0.02788 -0.02917 F2A 3 0.226405 0.408022 0.733546 -41.00000 0.32437 0.41784 = 0.15964 -0.05557 -0.14348 0.22611 F5A 3 0.368853 0.435827 0.837113 -41.00000 0.20627 0.05028 = 0.20974 -0.00894 -0.06017 -0.03634 F7 3 0.346182 0.217156 0.906924 -51.00000 0.48163 0.09920 = 0.14910 0.05614 -0.05882 -0.09449 HKLF 4 REM ds250113_0m_a.res in P-1 REM R1 = 0.0294 for 5844 Fo > 4sig(Fo) and 0.0381 for all 7064 data REM 404 parameters refined using 0 restraints END WGHT 0.0389 0.3385 REM Highest difference peak 0.352, deepest hole -0.752, 1-sigma level 0.081 Q1 1 0.2415 0.2974 0.7809 11.00000 0.05 0.35 Q2 1 0.4569 0.4780 0.1077 11.00000 0.05 0.34 Q3 1 0.3232 0.4597 0.7604 11.00000 0.05 0.33 Q4 1 0.4901 0.4391 0.0794 11.00000 0.05 0.29 Q5 1 0.0888 0.2802 0.8968 11.00000 0.05 0.26 ; _shelx_res_checksum 70313 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0.26555(2) 0.42488(2) 0.22256(2) 0.04280(7) Uani 1 1 d . . . . . P003 P 0.38731(6) 0.23151(5) 0.23939(4) 0.03568(12) Uani 1 1 d . . . . . N004 N 0.2223(2) 0.3445(2) 0.42790(13) 0.0513(5) Uani 1 1 d . . . . . C005 C 0.5672(2) 0.1899(2) 0.14902(15) 0.0405(5) Uani 1 1 d . . . . . C007 C 0.4508(3) 0.2049(2) 0.34693(15) 0.0406(5) Uani 1 1 d . . . . . C008 C 0.2647(2) 0.1145(2) 0.23996(14) 0.0395(4) Uani 1 1 d . . . . . C009 C 0.6788(3) 0.2670(2) 0.13616(18) 0.0513(6) Uani 1 1 d . . . . . H009 H 0.661753 0.335017 0.174806 0.062 Uiso 1 1 calc R U . . . C00A C 0.5867(3) 0.1277(2) 0.34824(18) 0.0514(6) Uani 1 1 d . . . . . H00A H 0.647662 0.088182 0.293877 0.062 Uiso 1 1 calc R U . . . C00B C 0.3033(3) -0.0020(2) 0.26864(19) 0.0522(6) Uani 1 1 d . . . . . H00B H 0.397207 -0.022871 0.285292 0.063 Uiso 1 1 calc R U . . . C00C C 0.3610(3) 0.2632(2) 0.42933(15) 0.0468(5) Uani 1 1 d . . . . . C00D C 0.5926(3) 0.0891(3) 0.09121(19) 0.0590(7) Uani 1 1 d . . . . . H00D H 0.517927 0.036645 0.099173 0.071 Uiso 1 1 calc R U . . . C00E C 0.1244(3) 0.1431(2) 0.21374(17) 0.0509(6) Uani 1 1 d . . . . . H00E H 0.096817 0.220602 0.193487 0.061 Uiso 1 1 calc R U . . . C00F C 0.8159(3) 0.2441(3) 0.0663(2) 0.0610(7) Uani 1 1 d . . . . . H00F H 0.891101 0.296119 0.058068 0.073 Uiso 1 1 calc R U . . . C00G C 0.2292(3) 0.4565(2) 0.38515(18) 0.0578(7) Uani 1 1 d . . . . . C00I C 0.3598(4) 0.4205(3) 0.07745(18) 0.0689(8) Uani 1 1 d . . . . . H00C H 0.459410 0.450581 0.055374 0.083 Uiso 1 1 calc R U . . . H00G H 0.353348 0.347417 0.044759 0.083 Uiso 1 1 calc R U . . . C00J C 0.8401(3) 0.1430(3) 0.0087(2) 0.0701(8) Uani 1 1 d . . . . . H00J H 0.931625 0.127311 -0.038682 0.084 Uiso 1 1 calc R U . . . C00K C 0.0866(4) 0.4916(3) 0.3655(2) 0.0742(9) Uani 1 1 d . . . . . H00K H 0.037983 0.576699 0.374327 0.089 Uiso 1 1 calc R U . . . C00L C 0.4073(4) 0.2446(3) 0.51107(19) 0.0663(8) Uani 1 1 d . . . . . H00L H 0.347340 0.283949 0.565727 0.080 Uiso 1 1 calc R U . . . C00M C 0.0775(3) 0.3087(3) 0.43149(18) 0.0610(7) Uani 1 1 d . . . . . C00N C 0.0266(3) 0.0559(3) 0.2180(2) 0.0636(7) Uani 1 1 d . . . . . H00N H -0.066523 0.075046 0.200229 0.076 Uiso 1 1 calc R U . . . C00O C 0.6320(4) 0.1093(3) 0.4305(2) 0.0676(8) Uani 1 1 d . . . . . H00O H 0.723207 0.057475 0.431135 0.081 Uiso 1 1 calc R U . . . C00P C -0.0068(4) 0.3964(3) 0.3948(2) 0.0750(9) Uani 1 1 d . . . . . H00P H -0.108272 0.395534 0.389320 0.090 Uiso 1 1 calc R U . . . C00Q C 0.2033(4) -0.0878(3) 0.2728(2) 0.0649(7) Uani 1 1 d . . . . . H00Q H 0.229715 -0.165866 0.292361 0.078 Uiso 1 1 calc R U . . . C00S C 0.2262(4) 0.5078(3) 0.0965(2) 0.0702(8) Uani 1 1 d . . . . . H00S H 0.134247 0.494566 0.075361 0.084 Uiso 1 1 calc R U . . . C00T C 0.2165(4) 0.6007(3) 0.1565(2) 0.0740(9) Uani 1 1 d . . . . . H00H H 0.113590 0.647008 0.180661 0.089 Uiso 1 1 calc R U . . . H00I H 0.300437 0.650300 0.141775 0.089 Uiso 1 1 calc R U . . . C00U C 0.5423(4) 0.1675(3) 0.5110(2) 0.0757(9) Uani 1 1 d . . . . . H00U H 0.573154 0.154679 0.565862 0.091 Uiso 1 1 calc R U . . . C00V C 0.3548(4) 0.5289(3) 0.3911(2) 0.0776(9) Uani 1 1 d . . . . . H00M H 0.455429 0.482544 0.364744 0.116 Uiso 1 1 calc R U . . . H00R H 0.345964 0.548268 0.454982 0.116 Uiso 1 1 calc R U . . . H00T H 0.344035 0.602548 0.357517 0.116 Uiso 1 1 calc R U . . . C00W C 0.7305(4) 0.0665(3) 0.0211(2) 0.0778(9) Uani 1 1 d . . . . . H00W H 0.747973 -0.001497 -0.017694 0.093 Uiso 1 1 calc R U . . . C00X C 0.0395(4) 0.1891(4) 0.4718(2) 0.0830(10) Uani 1 1 d . . . . . H00V H 0.111542 0.124523 0.435969 0.124 Uiso 1 1 calc R U . . . H00X H -0.065482 0.179920 0.470521 0.124 Uiso 1 1 calc R U . . . H00Y H 0.047916 0.186170 0.534778 0.124 Uiso 1 1 calc R U . . . C00Y C 0.0651(4) -0.0571(3) 0.2478(2) 0.0676(8) Uani 1 1 d . . . . . H00Z H -0.002712 -0.114338 0.251317 0.081 Uiso 1 1 calc R U . . . F1 F 0.4606(3) 0.2483(3) 0.72237(16) 0.1180(9) Uani 1 1 d . . . . . F0AA F 0.4103(7) 0.2258(7) 0.8987(4) 0.088(2) Uani 0.519(15) 1 d . . P A 1 F2 F 0.149(2) 0.242(3) 0.782(3) 0.245(19) Uani 0.307(18) 1 d . . P A 1 F4 F 0.1261(5) 0.3419(14) 0.9184(3) 0.169(4) Uani 0.758(17) 1 d . . P A 1 F5 F 0.4188(15) 0.4160(16) 0.8469(10) 0.119(5) Uani 0.307(18) 1 d . . P A 1 Sb6 Sb 0.29676(15) 0.2924(3) 0.81924(9) 0.0518(3) Uani 0.660(10) 1 d . . P A 1 F6 F 0.2522(15) 0.1387(8) 0.7949(9) 0.159(5) Uani 0.519(15) 1 d . . P A 1 Sb6A Sb 0.2803(4) 0.3315(6) 0.8160(3) 0.0658(6) Uani 0.340(10) 1 d . . P A 2 F6A F 0.1791(11) 0.3447(15) 0.7352(8) 0.121(6) Uani 0.412(19) 1 d . . . A 2 F0AB F 0.189(6) 0.178(4) 0.832(3) 0.27(3) Uani 0.242(17) 1 d . . P A 2 F4A F 0.1392(18) 0.432(2) 0.8948(16) 0.136(8) Uani 0.242(17) 1 d . . P A 2 F2A F 0.226(2) 0.408(2) 0.7335(9) 0.313(13) Uani 0.693(18) 1 d . . P A 2 F5A F 0.3689(14) 0.4358(5) 0.8371(6) 0.152(3) Uani 0.693(18) 1 d . . P A 2 F7 F 0.346(3) 0.2172(10) 0.9069(9) 0.243(8) Uani 0.481(15) 1 d . . P A 2 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 0.04497(10) 0.04074(10) 0.03756(10) -0.00068(7) -0.00560(7) 0.00227(7) P003 0.0356(3) 0.0396(3) 0.0290(3) -0.0009(2) -0.0049(2) -0.0017(2) N004 0.0511(11) 0.0647(13) 0.0320(10) -0.0072(9) 0.0001(8) -0.0070(9) C005 0.0385(11) 0.0429(11) 0.0341(11) 0.0019(9) -0.0031(8) 0.0031(8) C007 0.0403(11) 0.0489(12) 0.0354(11) 0.0055(9) -0.0107(9) -0.0141(9) C008 0.0375(10) 0.0460(11) 0.0340(11) -0.0031(9) -0.0073(8) -0.0049(9) C009 0.0472(13) 0.0475(13) 0.0539(14) 0.0030(11) -0.0045(11) -0.0048(10) C00A 0.0437(12) 0.0608(15) 0.0526(14) 0.0075(11) -0.0171(11) -0.0090(11) C00B 0.0474(13) 0.0496(13) 0.0633(16) 0.0019(11) -0.0199(12) -0.0088(10) C00C 0.0538(13) 0.0566(14) 0.0327(11) 0.0023(10) -0.0102(10) -0.0187(11) C00D 0.0556(15) 0.0611(15) 0.0522(15) -0.0139(12) 0.0025(12) -0.0084(12) C00E 0.0429(12) 0.0606(15) 0.0485(13) -0.0021(11) -0.0133(10) -0.0011(10) C00F 0.0451(13) 0.0698(17) 0.0600(16) 0.0158(14) 0.0004(12) -0.0076(12) C00G 0.0655(16) 0.0529(14) 0.0436(13) -0.0135(11) 0.0033(12) 0.0001(12) C00I 0.088(2) 0.0701(18) 0.0377(13) 0.0156(12) -0.0060(13) 0.0066(15) C00J 0.0508(15) 0.088(2) 0.0530(16) 0.0055(15) 0.0118(12) 0.0055(14) C00K 0.075(2) 0.078(2) 0.0513(16) -0.0230(14) -0.0002(14) 0.0245(17) C00L 0.088(2) 0.080(2) 0.0373(13) 0.0017(13) -0.0199(13) -0.0261(17) C00M 0.0483(14) 0.089(2) 0.0378(13) -0.0121(13) 0.0054(11) -0.0130(13) C00N 0.0408(13) 0.084(2) 0.0690(18) -0.0088(15) -0.0178(13) -0.0104(13) C00O 0.0663(18) 0.0735(19) 0.076(2) 0.0167(16) -0.0400(16) -0.0130(15) C00P 0.0477(15) 0.110(3) 0.0553(17) -0.0218(17) -0.0009(13) 0.0094(16) C00Q 0.0681(18) 0.0525(15) 0.079(2) 0.0039(14) -0.0217(15) -0.0205(13) C00S 0.081(2) 0.0678(18) 0.0604(18) 0.0213(15) -0.0246(16) 0.0036(15) C00T 0.077(2) 0.0508(15) 0.092(2) 0.0161(16) -0.0254(18) 0.0048(14) C00U 0.094(2) 0.094(2) 0.0588(18) 0.0206(17) -0.0475(18) -0.030(2) C00V 0.104(3) 0.0617(18) 0.0659(19) -0.0098(15) -0.0133(18) -0.0211(17) C00W 0.072(2) 0.083(2) 0.0614(18) -0.0244(16) 0.0108(15) 0.0001(16) C00X 0.069(2) 0.120(3) 0.0559(18) 0.0037(18) 0.0041(15) -0.0383(19) C00Y 0.0594(16) 0.0745(19) 0.0719(19) -0.0073(15) -0.0109(14) -0.0297(14) F1 0.1102(18) 0.139(2) 0.0827(15) -0.0211(14) -0.0131(13) 0.0373(16) F0AA 0.096(4) 0.106(4) 0.073(3) -0.017(3) -0.058(3) 0.015(3) F2 0.131(13) 0.30(3) 0.32(3) -0.17(3) -0.005(14) -0.143(18) F4 0.065(2) 0.320(12) 0.095(3) 0.021(4) 0.0216(18) -0.014(4) F5 0.068(6) 0.200(15) 0.096(7) -0.039(7) -0.014(5) -0.054(6) Sb6 0.0425(2) 0.0610(6) 0.0526(3) -0.0008(3) -0.01120(16) -0.0108(3) F6 0.208(9) 0.094(4) 0.232(11) -0.010(5) -0.145(9) -0.048(5) Sb6A 0.0472(6) 0.0687(15) 0.0796(8) -0.0224(9) -0.0074(5) -0.0153(8) F6A 0.073(5) 0.202(13) 0.070(4) 0.020(5) -0.025(3) 0.048(6) F0AB 0.39(5) 0.31(4) 0.22(3) 0.16(3) -0.13(3) -0.31(4) F4A 0.109(9) 0.171(16) 0.104(13) -0.081(11) 0.028(8) -0.029(9) F2A 0.324(17) 0.42(2) 0.160(8) -0.056(10) -0.143(10) 0.226(16) F5A 0.206(8) 0.050(2) 0.210(6) -0.009(3) -0.060(6) -0.036(3) F7 0.48(2) 0.099(6) 0.149(8) 0.056(6) -0.059(12) -0.094(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' F F 0.0171 0.0103 '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' Sb Sb -0.5866 1.5461 '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 P003 Pd01 C00G 87.72(7) . . ? P003 Pd01 C00K 108.98(9) . . ? C00I Pd01 P003 93.04(8) . . ? C00I Pd01 C00G 162.54(13) . . ? C00I Pd01 C00K 156.23(12) . . ? C00I Pd01 C00S 38.12(12) . . ? C00I Pd01 C00T 66.50(12) . . ? C00K Pd01 C00G 33.69(10) . . ? C00S Pd01 P003 127.76(9) . . ? C00S Pd01 C00G 144.52(11) . . ? C00S Pd01 C00K 118.11(12) . . ? C00S Pd01 C00T 36.07(13) . . ? C00T Pd01 P003 158.47(10) . . ? C00T Pd01 C00G 109.74(12) . . ? C00T Pd01 C00K 92.33(13) . . ? C005 P003 Pd01 112.62(7) . . ? C005 P003 C007 103.20(10) . . ? C007 P003 Pd01 116.01(8) . . ? C008 P003 Pd01 113.61(7) . . ? C008 P003 C005 107.25(10) . . ? C008 P003 C007 103.08(10) . . ? C00G N004 C00C 121.7(2) . . ? C00M N004 C00C 124.6(2) . . ? C00M N004 C00G 108.8(2) . . ? C009 C005 P003 117.24(17) . . ? C009 C005 C00D 119.5(2) . . ? C00D C005 P003 123.19(19) . . ? C00A C007 P003 121.39(18) . . ? C00A C007 C00C 119.0(2) . . ? C00C C007 P003 119.65(18) . . ? C00B C008 P003 121.87(17) . . ? C00B C008 C00E 118.7(2) . . ? C00E C008 P003 119.39(18) . . ? C005 C009 H009 119.7 . . ? C005 C009 C00F 120.6(2) . . ? C00F C009 H009 119.7 . . ? C007 C00A H00A 119.9 . . ? C007 C00A C00O 120.2(3) . . ? C00O C00A H00A 119.9 . . ? C008 C00B H00B 119.7 . . ? C008 C00B C00Q 120.5(2) . . ? C00Q C00B H00B 119.7 . . ? C007 C00C N004 119.1(2) . . ? C00L C00C N004 120.4(2) . . ? C00L C00C C007 120.5(3) . . ? C005 C00D H00D 120.2 . . ? C005 C00D C00W 119.7(3) . . ? C00W C00D H00D 120.2 . . ? C008 C00E H00E 120.1 . . ? C00N C00E C008 119.8(3) . . ? C00N C00E H00E 120.1 . . ? C009 C00F H00F 120.3 . . ? C00J C00F C009 119.4(3) . . ? C00J C00F H00F 120.3 . . ? N004 C00G Pd01 108.35(16) . . ? N004 C00G C00V 119.9(3) . . ? C00K C00G Pd01 72.54(16) . . ? C00K C00G N004 107.2(3) . . ? C00K C00G C00V 130.4(3) . . ? C00V C00G Pd01 104.14(18) . . ? Pd01 C00I H00C 116.2 . . ? Pd01 C00I H00G 116.2 . . ? H00C C00I H00G 113.2 . . ? C00S C00I Pd01 73.11(17) . . ? C00S C00I H00C 116.2 . . ? C00S C00I H00G 116.2 . . ? C00F C00J H00J 119.9 . . ? C00W C00J C00F 120.3(2) . . ? C00W C00J H00J 119.9 . . ? Pd01 C00K H00K 120.0 . . ? C00G C00K Pd01 73.78(15) . . ? C00G C00K H00K 120.0 . . ? C00G C00K C00P 107.3(3) . . ? C00P C00K Pd01 106.46(19) . . ? C00P C00K H00K 120.0 . . ? C00C C00L H00L 120.2 . . ? C00U C00L C00C 119.7(3) . . ? C00U C00L H00L 120.2 . . ? N004 C00M C00X 120.4(3) . . ? C00P C00M N004 108.4(3) . . ? C00P C00M C00X 131.2(3) . . ? C00E C00N H00N 119.7 . . ? C00Y C00N C00E 120.7(3) . . ? C00Y C00N H00N 119.7 . . ? C00A C00O H00O 120.0 . . ? C00U C00O C00A 120.1(3) . . ? C00U C00O H00O 120.0 . . ? C00K C00P H00P 125.9 . . ? C00M C00P C00K 108.2(3) . . ? C00M C00P H00P 125.9 . . ? C00B C00Q H00Q 120.1 . . ? C00Y C00Q C00B 119.7(3) . . ? C00Y C00Q H00Q 120.1 . . ? Pd01 C00S H00S 120.1 . . ? C00I C00S Pd01 68.78(15) . . ? C00I C00S H00S 120.1 . . ? C00T C00S Pd01 73.95(18) . . ? C00T C00S C00I 119.0(3) . . ? C00T C00S H00S 120.1 . . ? Pd01 C00T H00H 116.6 . . ? Pd01 C00T H00I 116.6 . . ? C00S C00T Pd01 69.98(16) . . ? C00S C00T H00H 116.6 . . ? C00S C00T H00I 116.6 . . ? H00H C00T H00I 113.6 . . ? C00L C00U H00U 119.7 . . ? C00O C00U C00L 120.6(3) . . ? C00O C00U H00U 119.7 . . ? C00G C00V H00M 109.5 . . ? C00G C00V H00R 109.5 . . ? C00G C00V H00T 109.5 . . ? H00M C00V H00R 109.5 . . ? H00M C00V H00T 109.5 . . ? H00R C00V H00T 109.5 . . ? C00D C00W H00W 119.7 . . ? C00J C00W C00D 120.6(3) . . ? C00J C00W H00W 119.7 . . ? C00M C00X H00V 109.5 . . ? C00M C00X H00X 109.5 . . ? C00M C00X H00Y 109.5 . . ? H00V C00X H00X 109.5 . . ? H00V C00X H00Y 109.5 . . ? H00X C00X H00Y 109.5 . . ? C00N C00Y C00Q 120.6(3) . . ? C00N C00Y H00Z 119.7 . . ? C00Q C00Y H00Z 119.7 . . ? F6 F2 Sb6 72.6(15) . . ? F1 Sb6 F0AA 90.3(2) . . ? F1 Sb6 F4 178.6(4) . . ? F1 Sb6 F5 86.0(4) . . ? F1 Sb6 F6 81.2(5) . . ? F0AA Sb6 F4 90.8(3) . . ? F0AA Sb6 F5 72.2(6) . . ? F0AA Sb6 F6 90.1(4) . . ? F2 Sb6 F1 100.8(7) . . ? F2 Sb6 F0AA 130.9(18) . . ? F2 Sb6 F4 79.3(7) . . ? F2 Sb6 F5 155.3(16) . . ? F2 Sb6 F6 46.0(14) . . ? F4 Sb6 F5 93.3(6) . . ? F4 Sb6 F6 99.8(6) . . ? F6 Sb6 F5 158.1(6) . . ? F2 F6 Sb6 61.4(5) . . ? F1 Sb6A F0AB 89.0(17) . . ? F1 Sb6A F7 86.8(7) . . ? F6A Sb6A F1 88.5(4) . . ? F6A Sb6A F0AB 79.3(12) . . ? F6A Sb6A F4A 93.6(9) . . ? F6A Sb6A F7 142.7(8) . . ? F0AB Sb6A F7 63.7(12) . . ? F4A Sb6A F1 168.3(9) . . ? F4A Sb6A F0AB 102.7(17) . . ? F4A Sb6A F7 98.3(11) . . ? F2A Sb6A F1 88.6(5) . . ? F2A Sb6A F6A 30.5(11) . . ? F2A Sb6A F0AB 109.8(17) . . ? F2A Sb6A F4A 87.4(12) . . ? F2A Sb6A F7 172.1(10) . . ? F5A Sb6A F1 94.9(4) . . ? F5A Sb6A F6A 121.9(9) . . ? F5A Sb6A F0AB 158.5(11) . . ? F5A Sb6A F4A 74.2(8) . . ? F5A Sb6A F2A 91.4(14) . . ? F5A Sb6A F7 95.4(7) . . ? F2A F6A Sb6A 71.3(14) . . ? F6A F2A Sb6A 78.1(17) . . ? 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 P003 2.3099(6) . ? Pd01 C00G 2.386(3) . ? Pd01 C00I 2.110(3) . ? Pd01 C00K 2.371(3) . ? Pd01 C00S 2.166(3) . ? Pd01 C00T 2.215(3) . ? P003 C005 1.819(2) . ? P003 C007 1.837(2) . ? P003 C008 1.813(2) . ? N004 C00C 1.430(3) . ? N004 C00G 1.392(3) . ? N004 C00M 1.392(3) . ? C005 C009 1.379(3) . ? C005 C00D 1.382(3) . ? C007 C00A 1.387(3) . ? C007 C00C 1.396(3) . ? C008 C00B 1.383(3) . ? C008 C00E 1.396(3) . ? C009 H009 0.9300 . ? C009 C00F 1.385(4) . ? C00A H00A 0.9300 . ? C00A C00O 1.389(4) . ? C00B H00B 0.9300 . ? C00B C00Q 1.386(4) . ? C00C C00L 1.386(4) . ? C00D H00D 0.9300 . ? C00D C00W 1.391(4) . ? C00E H00E 0.9300 . ? C00E C00N 1.384(4) . ? C00F H00F 0.9300 . ? C00F C00J 1.384(4) . ? C00G C00K 1.378(4) . ? C00G C00V 1.489(4) . ? C00I H00C 0.9700 . ? C00I H00G 0.9700 . ? C00I C00S 1.397(4) . ? C00J H00J 0.9300 . ? C00J C00W 1.360(5) . ? C00K H00K 0.9800 . ? C00K C00P 1.434(5) . ? C00L H00L 0.9300 . ? C00L C00U 1.376(5) . ? C00M C00P 1.343(5) . ? C00M C00X 1.499(5) . ? C00N H00N 0.9300 . ? C00N C00Y 1.354(4) . ? C00O H00O 0.9300 . ? C00O C00U 1.374(5) . ? C00P H00P 0.9300 . ? C00Q H00Q 0.9300 . ? C00Q C00Y 1.373(4) . ? C00S H00S 0.9800 . ? C00S C00T 1.357(5) . ? C00T H00H 0.9700 . ? C00T H00I 0.9700 . ? C00U H00U 0.9300 . ? C00V H00M 0.9600 . ? C00V H00R 0.9600 . ? C00V H00T 0.9600 . ? C00W H00W 0.9300 . ? C00X H00V 0.9600 . ? C00X H00X 0.9600 . ? C00X H00Y 0.9600 . ? C00Y H00Z 0.9300 . ? F1 Sb6 1.790(3) . ? F1 Sb6A 1.966(4) . ? F0AA Sb6 1.829(5) . ? F2 Sb6 1.721(16) . ? F2 F6 1.41(4) . ? F4 Sb6 1.857(5) . ? F5 Sb6 1.978(13) . ? Sb6 F6 1.871(8) . ? Sb6A F6A 1.671(13) . ? Sb6A F0AB 1.98(2) . ? Sb6A F4A 1.762(12) . ? Sb6A F2A 1.618(14) . ? Sb6A F5A 1.571(8) . ? Sb6A F7 1.985(16) . ? F6A F2A 0.87(3) . ? 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 P003 C005 C009 54.3(2) . . . . ? Pd01 P003 C005 C00D -122.7(2) . . . . ? Pd01 P003 C007 C00A -145.12(17) . . . . ? Pd01 P003 C007 C00C 34.9(2) . . . . ? Pd01 P003 C008 C00B -166.04(17) . . . . ? Pd01 P003 C008 C00E 11.8(2) . . . . ? Pd01 C00G C00K C00P 102.6(2) . . . . ? Pd01 C00I C00S C00T 56.3(3) . . . . ? Pd01 C00K C00P C00M 78.4(3) . . . . ? P003 C005 C009 C00F -177.3(2) . . . . ? P003 C005 C00D C00W 177.1(2) . . . . ? P003 C007 C00A C00O 180.0(2) . . . . ? P003 C007 C00C N004 -1.1(3) . . . . ? P003 C007 C00C C00L -179.8(2) . . . . ? P003 C008 C00B C00Q 176.7(2) . . . . ? P003 C008 C00E C00N -177.07(19) . . . . ? N004 C00C C00L C00U -179.0(3) . . . . ? N004 C00G C00K Pd01 -104.36(17) . . . . ? N004 C00G C00K C00P -1.7(3) . . . . ? N004 C00M C00P C00K 0.7(3) . . . . ? C005 P003 C007 C00A -21.5(2) . . . . ? C005 P003 C007 C00C 158.52(18) . . . . ? C005 P003 C008 C00B 68.8(2) . . . . ? C005 P003 C008 C00E -113.34(19) . . . . ? C005 C009 C00F C00J 0.3(4) . . . . ? C005 C00D C00W C00J -0.3(5) . . . . ? C007 P003 C005 C009 -71.6(2) . . . . ? C007 P003 C005 C00D 111.4(2) . . . . ? C007 P003 C008 C00B -39.7(2) . . . . ? C007 P003 C008 C00E 138.14(19) . . . . ? C007 C00A C00O C00U 0.0(4) . . . . ? C007 C00C C00L C00U -0.3(4) . . . . ? C008 P003 C005 C009 180.00(18) . . . . ? C008 P003 C005 C00D 3.0(2) . . . . ? C008 P003 C007 C00A 90.1(2) . . . . ? C008 P003 C007 C00C -89.94(19) . . . . ? C008 C00B C00Q C00Y 0.3(4) . . . . ? C008 C00E C00N C00Y 0.3(4) . . . . ? C009 C005 C00D C00W 0.2(4) . . . . ? C009 C00F C00J C00W -0.4(5) . . . . ? C00A C007 C00C N004 178.9(2) . . . . ? C00A C007 C00C C00L 0.2(4) . . . . ? C00A C00O C00U C00L -0.1(5) . . . . ? C00B C008 C00E C00N 0.8(4) . . . . ? C00B C00Q C00Y C00N 0.9(5) . . . . ? C00C N004 C00G Pd01 81.6(2) . . . . ? C00C N004 C00G C00K 158.4(2) . . . . ? C00C N004 C00G C00V -37.6(3) . . . . ? C00C N004 C00M C00P -157.1(2) . . . . ? C00C N004 C00M C00X 22.9(4) . . . . ? C00C C007 C00A C00O 0.0(4) . . . . ? C00C C00L C00U C00O 0.3(5) . . . . ? C00D C005 C009 C00F -0.2(4) . . . . ? C00E C008 C00B C00Q -1.1(4) . . . . ? C00E C00N C00Y C00Q -1.2(5) . . . . ? C00F C00J C00W C00D 0.4(5) . . . . ? C00G N004 C00C C007 -70.2(3) . . . . ? C00G N004 C00C C00L 108.5(3) . . . . ? C00G N004 C00M C00P -1.8(3) . . . . ? C00G N004 C00M C00X 178.3(2) . . . . ? C00G C00K C00P C00M 0.7(3) . . . . ? C00I C00S C00T Pd01 -53.8(3) . . . . ? C00M N004 C00C C007 82.2(3) . . . . ? C00M N004 C00C C00L -99.2(3) . . . . ? C00M N004 C00G Pd01 -74.6(2) . . . . ? C00M N004 C00G C00K 2.2(3) . . . . ? C00M N004 C00G C00V 166.2(2) . . . . ? C00V C00G C00K Pd01 93.9(3) . . . . ? C00V C00G C00K C00P -163.5(3) . . . . ? C00X C00M C00P C00K -179.4(3) . . . . ? F1 Sb6 F6 F2 -114.4(18) . . . . ? F1 Sb6A F6A F2A -89.8(14) . . . . ? F1 Sb6A F2A F6A 89.4(14) . . . . ? F0AA Sb6 F6 F2 155.3(17) . . . . ? F4 Sb6 F6 F2 64.5(18) . . . . ? F5 Sb6 F6 F2 -169.3(19) . . . . ? F6 F2 Sb6 F1 66.4(17) . . . . ? F6 F2 Sb6 F0AA -33.5(17) . . . . ? F6 F2 Sb6 F4 -115.1(18) . . . . ? F6 F2 Sb6 F5 170.5(15) . . . . ? F0AB Sb6A F6A F2A -179(2) . . . . ? F0AB Sb6A F2A F6A 1(2) . . . . ? F4A Sb6A F6A F2A 78.7(17) . . . . ? F4A Sb6A F2A F6A -101.6(15) . . . . ? F5A Sb6A F6A F2A 5.1(17) . . . . ? F5A Sb6A F2A F6A -175.7(15) . . . . ? F7 Sb6A F6A F2A -172.5(15) . . . . ?