# Electronic Supplementary Material (ESI) for Chemical Science # This journal is © The Royal Society of Chemistry 2012 data_New_Global_Publ_Block _journal_name_full 'Chemical Science' _journal_coden_cambridge 1475 #TrackingRef '- Boltalina_Strauss.cif' # Added by publCIF - use a unique identifier for each data block #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Steven H. Strauss' _publ_contact_author_address ; Chemistry Department Colorado State University Fort Collins CO 80523 ; _publ_contact_author_email steven.strauss@colostate.edu _publ_contact_author_fax 970-491-1801 _publ_contact_author_phone 970-491-5104 _publ_contact_letter ; ? ; _publ_requested_category ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote # remove if not required ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. # NB if using publCIF, the Author database tool might prove useful # (see the Tools menu in publCIF) loop_ _publ_author_name _publ_author_address _publ_author_footnote _publ_author_email 'Shustova, Natalia' ; Chemistry Department Colorado State University Fort Collins CO 80523 USA ; . . 'James B. Whitaker' ; Chemistry Department Colorado State University Fort Collins CO 80523 USA ; . . 'Kuvychko, Igor' ; Chemistry Department Colorado State University Fort Collins CO 80523 USA ; . . 'Chen, Yu-Sheng' ; ChemMatCARS Beamline University of Chicago Advanced Photon Source Argonne, Illinois 60439 ; . . 'Bryon W. Larson' ; Chemistry Department Colorado State University Fort Collins CO 80523 USA ; . . 'Travis C. Folsom' ; Chemistry Department Colorado State University Fort Collins CO 80523 USA ; . . 'Stanislav M. Avdoshenko' ; Institute for Materials Sciences, Dresden University of Technology, D-01062 Dresden, Germany ; . . 'Xue-Bin Wang.' ; Department of Physics Washington State University, Richland, Washington 99354 ; . . 'Dunsch, Lothar' ; Department of Electrochemistry and Conducting Polymers Leibniz Institute for Solid State and Materials Research, Dresden D01069, Germany ; . . 'Popov, Alexey' ; Department of Electrochemistry and Conducting Polymers Leibniz Institute for Solid State and Materials Research, Dresden D01069, Germany ; . . 'Boltalina, Olga' ; Chemistry Department Colorado State University Fort Collins CO 80523 USA ; . . #============================================================================== data_sam1 _database_code_depnum_ccdc_archive 'CCDC 860995' #TrackingRef '- Boltalina_Strauss.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C66 F14), 2(C D Cl3)' _chemical_formula_sum 'C134 Cl6 D2 F28' _chemical_formula_weight 2492.76 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C -0.0020 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F -0.0050 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.0453 0.0530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'Pn m a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 9.9798(5) _cell_length_b 16.4442(10) _cell_length_c 24.1424(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3962.0(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9941 _cell_measurement_theta_min 1.28 _cell_measurement_theta_max 14.07 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.082 _exptl_crystal_size_mid 0.054 _exptl_crystal_size_min 0.021 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.090 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2455 _exptl_absorpt_coefficient_mu 0.101 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9918 _exptl_absorpt_correction_T_max 0.9979 _exptl_absorpt_process_details 'SADABS, v. 2.10, Bruker AXS, Madison, WI' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.41328 _diffrn_radiation_type synchrotron _diffrn_radiation_source synchrotron _diffrn_radiation_monochromator 'diamond 1 1 1' _diffrn_measurement_device 'three-circle goniometer with fixed chi' _diffrn_measurement_device_type 'Bruker D8 goniometer' _diffrn_measurement_method 'omega and phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 83221 _diffrn_reflns_av_R_equivalents 0.1124 _diffrn_reflns_av_sigmaI/netI 0.0327 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.28 _diffrn_reflns_theta_max 14.07 _reflns_number_total 3492 _reflns_number_gt 2574 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX II v.2.2 (Bruker, 2007)' _computing_cell_refinement 'APEX II v.2.2 (Bruker, 2007)' _computing_data_reduction 'APEX II v.2.2 (Bruker, 2007)' _computing_structure_solution 'SHELXTL, v. 6.14, Bruker AXS' _computing_structure_refinement 'SHELXTL, v. 6.14, Bruker AXS' _computing_molecular_graphics 'SHELXTL (Bruker, 2008)' _computing_publication_material 'SHELXTL (Bruker, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1867P)^2^+26.3295P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3492 _refine_ls_number_parameters 457 _refine_ls_number_restraints 622 _refine_ls_R_factor_all 0.1168 _refine_ls_R_factor_gt 0.0895 _refine_ls_wR_factor_ref 0.2951 _refine_ls_wR_factor_gt 0.2562 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 0.984 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.2969(6) 0.1559(3) 0.4215(2) 0.0211(11) Uani 1 1 d U . . C2 C 0.2963(7) 0.0911(3) 0.4681(2) 0.0260(11) Uani 1 1 d U . . C3 C 0.4230(6) 0.0952(4) 0.4967(2) 0.0295(9) Uani 1 1 d U . . C4 C 0.4953(6) 0.1653(4) 0.4801(2) 0.0295(9) Uani 1 1 d U . . C5 C 0.4182(6) 0.2079(4) 0.4394(2) 0.0235(12) Uani 1 1 d U . . C9 C 0.1714(6) 0.2082(3) 0.4256(2) 0.0211(11) Uani 1 1 d U . . C10 C 0.0541(6) 0.1791(4) 0.4542(2) 0.0286(12) Uani 1 1 d U . . C11 C 0.0588(6) 0.1101(4) 0.4872(2) 0.0316(9) Uani 1 1 d U . . C12 C 0.1830(7) 0.0680(3) 0.4943(3) 0.0308(12) Uani 1 1 d U . . C13 C 0.1890(8) 0.0409(3) 0.5516(3) 0.0331(12) Uani 1 1 d U . . C14 C 0.3098(8) 0.0397(3) 0.5793(3) 0.0345(12) Uani 1 1 d U . . C15 C 0.4274(7) 0.0670(4) 0.5532(3) 0.0327(12) Uani 1 1 d U . . C16 C 0.5101(6) 0.1111(4) 0.5910(3) 0.0344(10) Uani 1 1 d U . . C17 C 0.5821(6) 0.1792(4) 0.5754(3) 0.0344(10) Uani 1 1 d U . . C18 C 0.5749(6) 0.2081(4) 0.5188(3) 0.0362(14) Uani 1 1 d U . . C26 C -0.0226(9) 0.2500 0.4715(4) 0.0339(17) Uani 1 2 d SU . . C27 C -0.0890(8) 0.2500 0.5207(4) 0.0339(11) Uani 1 2 d SU . . C28 C -0.0866(5) 0.1788(4) 0.5563(3) 0.0339(11) Uani 1 1 d U . . C29 C -0.0139(6) 0.1106(4) 0.5402(2) 0.0316(9) Uani 1 1 d U . . C30 C 0.0677(7) 0.0671(4) 0.5780(3) 0.0325(12) Uani 1 1 d U . . C31 C 0.0725(6) 0.0943(4) 0.6341(2) 0.0289(9) Uani 1 1 d U . . C32 C 0.2014(7) 0.0926(3) 0.6623(2) 0.0294(12) Uani 1 1 d U . . C33 C 0.3157(7) 0.0669(4) 0.6371(3) 0.0340(9) Uani 1 1 d U . . C34 C 0.4372(7) 0.1093(4) 0.6434(3) 0.0340(9) Uani 1 1 d U . . C35 C 0.4434(6) 0.1784(4) 0.6780(2) 0.0321(13) Uani 1 1 d U . . C36 C 0.5169(9) 0.2500 0.6609(4) 0.0350(18) Uani 1 2 d SU . . C37 C 0.5851(8) 0.2500 0.6116(4) 0.0363(18) Uani 1 2 d SU . . C47 C -0.0800(6) 0.2076(5) 0.6130(3) 0.0374(14) Uani 1 1 d U . . C48 C -0.0013(6) 0.1643(4) 0.6511(2) 0.0289(9) Uani 1 1 d U . . C49 C 0.0816(6) 0.2076(4) 0.6913(2) 0.0279(13) Uani 1 1 d U . . C50 C 0.2045(6) 0.1651(3) 0.6982(2) 0.0252(12) Uani 1 1 d U . . C51 C 0.3240(6) 0.2050(4) 0.7052(2) 0.0271(12) Uani 1 1 d U . . C61 C 0.3229(6) 0.1172(3) 0.3639(2) 0.0168(12) Uani 0.865(5) 1 d PDU . . C62 C 0.2206(6) 0.0543(4) 0.3445(2) 0.0284(12) Uani 1 1 d U . . C63 C 0.2281(6) 0.0301(3) 0.2826(3) 0.0366(13) Uani 1 1 d DU . . C100 C 0.2667(9) 0.2500 0.1672(4) 0.038(2) Uani 1 2 d SDU . . C500 C 0.329(4) 0.204(3) 0.4254(14) 0.035(8) Uiso 0.195(10) 1 d PU . 2 C501 C 0.204(4) 0.155(2) 0.4215(14) 0.033(8) Uiso 0.195(10) 1 d PU . 2 C502 C 0.189(4) 0.095(2) 0.4644(18) 0.043(9) Uiso 0.195(10) 1 d PU . 2 C503 C 0.323(3) 0.0655(19) 0.4992(13) 0.025(7) Uiso 0.195(10) 1 d PU . 2 C504 C 0.185(4) 0.041(2) 0.5798(18) 0.038(10) Uiso 0.195(10) 1 d PU . 2 C505 C 0.088(4) 0.066(2) 0.5455(17) 0.034(8) Uiso 0.195(10) 1 d PU . 2 C506 C -0.016(4) 0.114(2) 0.5852(16) 0.046(10) Uiso 0.195(10) 1 d PU . 2 C507 C 0.171(3) 0.066(2) 0.6290(14) 0.031(8) Uiso 0.195(10) 1 d PU . 2 C508 C 0.306(6) 0.101(3) 0.662(2) 0.065(13) Uiso 0.195(10) 1 d PU . 2 C510 C 0.518(5) 0.170(3) 0.641(2) 0.065(13) Uiso 0.195(10) 1 d PU . 2 C511 C 0.426(4) 0.069(2) 0.5876(18) 0.041(9) Uiso 0.195(10) 1 d PU . 2 C512 C 0.516(3) 0.115(2) 0.5419(14) 0.035(8) Uiso 0.195(10) 1 d PU . 2 C513 C 0.316(4) 0.042(3) 0.548(2) 0.046(10) Uiso 0.195(10) 1 d PU . 2 C516 C -0.014(6) 0.2500 0.658(3) 0.053(15) Uiso 0.195(10) 2 d SPU . 2 C518 C -0.021(5) 0.173(3) 0.4886(19) 0.060(12) Uiso 0.195(10) 1 d PU . 2 C519 C 0.523(7) 0.2500 0.475(3) 0.068(18) Uiso 0.195(10) 2 d SPU . 2 C600 C 0.180(4) 0.121(2) 0.3638(13) 0.022(3) Uani 0.135(5) 1 d PDU . 3 Cl1 Cl 0.4344(3) 0.2500 0.19637(12) 0.0417(9) Uani 0.421(4) 1 d PDU A . Cl2 Cl 0.093(2) 0.2500 0.1945(11) 0.077(7) Uani 0.079(4) 1 d PDU A 4 Cl3 Cl 0.24961(17) 0.16150(12) 0.12696(7) 0.0430(6) Uani 1 1 d U A . F600 F 0.334(2) -0.0240(14) 0.2818(9) 0.0522(14) Uani 0.188(7) 1 d PDU . 4 F601 F 0.306(3) 0.0732(14) 0.2485(7) 0.057(4) Uani 0.188(7) 1 d PDU . 4 F602 F 0.124(2) 0.0014(17) 0.2601(11) 0.046(4) Uani 0.188(7) 1 d PDU . 4 F603 F 0.176(3) 0.1749(13) 0.3232(8) 0.0318(11) Uani 0.135(5) 1 d PDU . 3 F611 F 0.3308(5) 0.1745(2) 0.32500(14) 0.0318(11) Uani 0.865(5) 1 d PDU . . F612 F 0.4378(3) 0.0769(2) 0.36421(14) 0.0316(9) Uani 1 1 d U . . F621 F 0.0894(4) 0.0801(2) 0.35576(15) 0.0359(9) Uani 1 1 d U . . F622 F 0.2370(4) -0.0151(2) 0.37328(14) 0.0315(9) Uani 1 1 d U . . F631 F 0.1773(6) 0.0923(3) 0.25206(18) 0.0522(14) Uani 0.812(7) 1 d PDU . . F632 F 0.3454(5) 0.0162(4) 0.2658(2) 0.0488(15) Uani 0.812(7) 1 d PDU . . F633 F 0.1448(5) -0.0306(3) 0.2737(2) 0.0283(12) Uani 0.812(7) 1 d PDU . . 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 C1 0.033(3) 0.013(3) 0.018(2) -0.0021(19) 0.005(2) 0.000(2) C2 0.049(3) 0.008(2) 0.021(3) -0.006(2) -0.001(2) 0.005(2) C3 0.033(2) 0.028(2) 0.028(2) -0.0074(15) 0.0068(15) 0.0236(16) C4 0.033(2) 0.028(2) 0.028(2) -0.0074(15) 0.0068(15) 0.0236(16) C5 0.027(3) 0.030(3) 0.014(2) -0.008(2) 0.012(2) -0.002(2) C9 0.032(3) 0.019(3) 0.012(2) -0.001(2) -0.008(2) -0.001(2) C10 0.022(3) 0.038(3) 0.026(3) -0.014(2) -0.014(2) -0.004(2) C11 0.035(2) 0.0303(19) 0.030(2) -0.0096(15) -0.0019(16) -0.0250(16) C12 0.053(3) 0.011(2) 0.029(3) -0.012(2) 0.004(2) -0.011(2) C13 0.059(3) 0.007(3) 0.033(3) -0.003(2) 0.005(2) -0.009(2) C14 0.057(3) 0.008(3) 0.038(3) 0.005(2) 0.003(2) 0.008(2) C15 0.046(3) 0.021(3) 0.031(3) 0.000(2) 0.002(2) 0.026(2) C16 0.019(2) 0.040(2) 0.044(2) 0.0080(17) -0.0043(16) 0.0205(17) C17 0.019(2) 0.040(2) 0.044(2) 0.0080(17) -0.0043(16) 0.0205(17) C18 0.014(3) 0.057(4) 0.038(3) -0.007(3) 0.006(2) 0.012(2) C26 0.022(4) 0.051(4) 0.029(4) 0.000 -0.013(3) 0.000 C27 0.008(2) 0.054(3) 0.040(2) 0.000 -0.0025(18) 0.000 C28 0.008(2) 0.054(3) 0.040(2) 0.000 -0.0025(18) 0.000 C29 0.035(2) 0.0303(19) 0.030(2) -0.0096(15) -0.0019(16) -0.0250(16) C30 0.046(3) 0.019(3) 0.032(3) 0.001(2) 0.002(2) -0.022(2) C31 0.033(2) 0.029(2) 0.0252(19) 0.0092(15) 0.0094(15) -0.0185(16) C32 0.051(3) 0.017(3) 0.020(3) 0.010(2) 0.003(2) -0.003(2) C33 0.049(2) 0.024(2) 0.029(2) 0.0132(16) -0.0013(17) 0.0186(18) C34 0.049(2) 0.024(2) 0.029(2) 0.0132(16) -0.0013(17) 0.0186(18) C35 0.029(3) 0.044(3) 0.023(3) 0.013(2) -0.013(2) 0.005(2) C36 0.024(4) 0.052(4) 0.030(4) 0.000 -0.016(3) 0.000 C37 0.011(4) 0.069(5) 0.029(4) 0.000 -0.009(3) 0.000 C47 0.015(3) 0.061(4) 0.037(3) 0.003(3) 0.012(2) -0.003(2) C48 0.033(2) 0.029(2) 0.0252(19) 0.0092(15) 0.0094(15) -0.0185(16) C49 0.042(3) 0.030(3) 0.012(2) 0.009(2) 0.016(2) 0.002(2) C50 0.044(3) 0.024(3) 0.008(2) 0.0087(19) 0.003(2) -0.010(2) C51 0.041(3) 0.032(3) 0.008(2) 0.007(2) -0.009(2) 0.007(2) C61 0.030(3) 0.005(2) 0.014(3) 0.0003(19) 0.002(2) -0.001(2) C62 0.045(3) 0.018(3) 0.022(3) -0.006(2) -0.001(2) 0.000(2) C63 0.070(4) 0.017(3) 0.023(3) -0.007(2) 0.015(3) -0.017(2) C100 0.049(5) 0.038(5) 0.027(5) 0.000 0.004(4) 0.000 C600 0.032(5) 0.016(7) 0.018(8) -0.001(5) 0.000(6) 0.003(5) Cl1 0.0482(18) 0.0370(16) 0.0399(17) 0.000 -0.0152(12) 0.000 Cl2 0.067(8) 0.065(13) 0.098(17) 0.000 0.026(10) 0.000 Cl3 0.0460(11) 0.0442(10) 0.0388(10) -0.0028(7) 0.0022(7) -0.0154(8) F600 0.095(4) 0.043(3) 0.018(2) 0.0043(18) -0.015(2) -0.017(2) F601 0.110(8) 0.051(10) 0.010(8) -0.002(8) 0.021(10) -0.028(6) F602 0.071(7) 0.048(10) 0.018(12) -0.002(10) -0.005(8) -0.002(8) F603 0.072(3) 0.0121(18) 0.0117(17) 0.0015(13) 0.0078(17) -0.0081(17) F611 0.072(3) 0.0121(18) 0.0117(17) 0.0015(13) 0.0078(17) -0.0081(17) F612 0.0331(19) 0.0270(18) 0.0347(19) -0.0152(15) 0.0085(15) 0.0073(15) F621 0.0343(19) 0.033(2) 0.040(2) -0.0190(16) -0.0095(15) 0.0014(15) F622 0.047(2) 0.0160(17) 0.0319(19) 0.0043(14) -0.0040(15) -0.0049(14) F631 0.095(4) 0.043(3) 0.018(2) 0.0043(18) -0.015(2) -0.017(2) F632 0.056(3) 0.060(4) 0.031(3) -0.022(3) 0.019(2) -0.033(2) F633 0.040(3) 0.027(3) 0.018(3) -0.009(2) -0.0007(18) -0.007(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C500 0.85(4) . ? C1 C501 0.93(4) . ? C1 C9 1.523(8) . ? C1 C5 1.544(8) . ? C1 C2 1.549(8) . ? C1 C61 1.551(7) . ? C1 C502 1.80(4) . ? C1 C600 1.90(4) . ? C2 C503 0.90(3) . ? C2 C502 1.08(4) . ? C2 C12 1.351(10) . ? C2 C3 1.442(9) . ? C2 C501 1.79(4) . ? C3 C503 1.11(3) . ? C3 C4 1.417(9) . ? C3 C15 1.442(9) . ? C3 C512 1.47(3) . ? C3 C513 1.86(5) . ? C4 C18 1.415(9) . ? C4 C519 1.426(17) . ? C4 C5 1.432(9) . ? C4 C512 1.72(3) . ? C5 C500 0.96(4) . ? C5 C5 1.384(12) 7_565 ? C5 C519 1.52(7) . ? C5 C500 1.74(4) 7_565 ? C9 C501 0.94(4) . ? C9 C9 1.374(11) 7_565 ? C9 C10 1.441(8) . ? C9 C500 1.57(4) . ? C10 C518 1.13(5) . ? C10 C11 1.388(9) . ? C10 C26 1.456(8) . ? C10 C501 1.74(4) . ? C10 C502 1.95(4) . ? C11 C518 1.30(5) . ? C11 C12 1.430(10) . ? C11 C502 1.43(4) . ? C11 C29 1.471(9) . ? C11 C505 1.61(4) . ? C12 C502 0.85(4) . ? C12 C503 1.40(3) . ? C12 C13 1.454(10) . ? C12 C505 1.56(4) . ? C12 C513 1.90(5) . ? C13 C504 0.68(4) . ? C13 C505 1.10(4) . ? C13 C513 1.27(4) . ? C13 C14 1.378(11) . ? C13 C30 1.435(10) . ? C13 C503 1.89(3) . ? C13 C507 1.92(4) . ? C14 C513 0.76(4) . ? C14 C504 1.25(4) . ? C14 C511 1.27(4) . ? C14 C15 1.404(10) . ? C14 C33 1.468(10) . ? C14 C507 1.88(3) . ? C14 C503 1.98(3) . ? C15 C511 0.83(4) . ? C15 C513 1.20(4) . ? C15 C512 1.22(3) . ? C15 C16 1.428(10) . ? C15 C503 1.67(3) . ? C16 C511 1.09(4) . ? C16 C512 1.19(3) . ? C16 C17 1.384(10) . ? C16 C34 1.460(9) . ? C16 C510 1.56(5) . ? C17 C18 1.449(9) . ? C17 C37 1.454(9) . ? C17 C512 1.48(3) . ? C17 C510 1.72(5) . ? C18 C519 1.37(6) . ? C18 C18 1.378(14) 7_565 ? C18 C512 1.73(3) . ? C26 C518 1.34(5) 7_565 ? C26 C518 1.34(5) . ? C26 C27 1.358(13) . ? C26 C10 1.456(8) 7_565 ? C27 C28 1.453(9) 7_565 ? C27 C28 1.453(9) . ? C27 C518 1.64(5) 7_565 ? C27 C518 1.64(5) . ? C28 C29 1.391(9) . ? C28 C47 1.449(9) . ? C28 C506 1.45(4) . ? C28 C518 1.76(5) . ? C29 C506 1.09(4) . ? C29 C505 1.26(4) . ? C29 C30 1.416(10) . ? C29 C518 1.61(5) . ? C30 C505 0.81(4) . ? C30 C506 1.15(4) . ? C30 C504 1.25(4) . ? C30 C31 1.428(9) . ? C30 C507 1.61(4) . ? C31 C507 1.10(3) . ? C31 C48 1.427(9) . ? C31 C32 1.456(9) . ? C31 C506 1.51(4) . ? C31 C504 1.94(4) . ? C32 C507 0.96(3) . ? C32 C508 1.05(6) . ? C32 C33 1.361(10) . ? C32 C50 1.474(8) . ? C33 C508 0.83(5) . ? C33 C34 1.407(10) . ? C33 C507 1.45(4) . ? C33 C511 1.63(4) . ? C33 C504 1.95(4) . ? C34 C510 1.29(5) . ? C34 C508 1.40(6) . ? C34 C35 1.412(9) . ? C34 C511 1.51(4) . ? C35 C510 1.17(5) . ? C35 C51 1.429(9) . ? C35 C36 1.446(8) . ? C35 C508 1.91(6) . ? C36 C37 1.373(13) . ? C36 C510 1.39(5) 7_565 ? C36 C510 1.39(5) . ? C36 C35 1.446(8) 7_565 ? C37 C17 1.454(9) 7_565 ? C37 C510 1.64(5) 7_565 ? C37 C510 1.64(5) . ? C47 C47 1.393(15) 7_565 ? C47 C48 1.404(9) . ? C47 C516 1.44(5) . ? C47 C506 1.79(4) . ? C48 C516 1.423(11) . ? C48 C49 1.460(9) . ? C48 C506 1.80(4) . ? C49 C49 1.395(12) 7_565 ? C49 C50 1.422(9) . ? C49 C516 1.43(5) . ? C50 C51 1.371(9) . ? C50 C508 1.70(6) . ? C51 C51 1.479(12) 7_565 ? C51 C508 2.01(6) . ? C61 F612 1.324(7) . ? C61 F611 1.334(7) . ? C61 C600 1.43(4) . ? C61 C62 1.526(8) . ? C61 C501 1.93(4) . ? C62 C600 1.26(4) . ? C62 F622 1.346(7) . ? C62 F621 1.403(7) . ? C62 C63 1.547(8) . ? C63 F632 1.260(7) . ? C63 F602 1.265(14) . ? C63 F633 1.317(7) . ? C63 F601 1.334(13) . ? C63 F631 1.359(7) . ? C63 F600 1.383(14) . ? C100 Cl3 1.758(6) . ? C100 Cl3 1.758(6) 7_565 ? C100 Cl1 1.816(9) . ? C100 Cl2 1.856(16) . ? C500 C501 1.49(5) . ? C500 C500 1.53(9) 7_565 ? C500 C5 1.74(4) 7_565 ? C501 C502 1.44(6) . ? C502 C503 1.65(5) . ? C503 C513 1.24(6) . ? C504 C507 1.27(6) . ? C504 C505 1.34(6) . ? C504 C513 1.51(6) . ? C505 C506 1.62(5) . ? C507 C508 1.67(6) . ? C511 C513 1.53(6) . ? C511 C512 1.61(5) . ? C516 C48 1.423(11) 7_565 ? C516 C49 1.43(5) 7_565 ? C516 C47 1.44(5) 7_565 ? C519 C18 1.37(6) 7_565 ? C519 C4 1.426(17) 7_565 ? C519 C5 1.52(7) 7_565 ? C600 F621 1.14(4) . ? C600 F603 1.32(2) . ? F600 F632 0.77(2) . ? F601 F632 1.10(3) . ? F601 F631 1.32(3) . ? F602 F633 0.65(3) . ? F602 F631 1.60(3) . ? F603 F611 1.54(3) . ? 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 C500 C1 C501 113(4) . . ? C500 C1 C9 77(3) . . ? C501 C1 C9 36(2) . . ? C500 C1 C5 34(3) . . ? C501 C1 C5 143(2) . . ? C9 C1 C5 108.3(5) . . ? C500 C1 C2 124(2) . . ? C501 C1 C2 89(2) . . ? C9 C1 C2 109.8(5) . . ? C5 C1 C2 100.4(5) . . ? C500 C1 C61 115(2) . . ? C501 C1 C61 99(2) . . ? C9 C1 C61 115.3(5) . . ? C5 C1 C61 110.3(5) . . ? C2 C1 C61 111.7(4) . . ? C500 C1 C502 132(3) . . ? C501 C1 C502 52(3) . . ? C9 C1 C502 77.7(14) . . ? C5 C1 C502 128.2(13) . . ? C2 C1 C502 36.6(13) . . ? C61 C1 C502 112.6(13) . . ? C500 C1 C600 126(3) . . ? C501 C1 C600 52(2) . . ? C9 C1 C600 73.4(12) . . ? C5 C1 C600 148.3(10) . . ? C2 C1 C600 108.7(9) . . ? C61 C1 C600 47.4(13) . . ? C502 C1 C600 83.4(16) . . ? C503 C2 C502 113(3) . . ? C503 C2 C12 74(2) . . ? C502 C2 C12 39(2) . . ? C503 C2 C3 50(2) . . ? C502 C2 C3 155(2) . . ? C12 C2 C3 121.5(6) . . ? C503 C2 C1 158(2) . . ? C502 C2 C1 85(2) . . ? C12 C2 C1 122.5(6) . . ? C3 C2 C1 108.2(5) . . ? C503 C2 C501 162(2) . . ? C502 C2 C501 53(3) . . ? C12 C2 C501 91.5(13) . . ? C3 C2 C501 136.5(13) . . ? C1 C2 C501 31.3(12) . . ? C503 C3 C4 146.0(18) . . ? C503 C3 C15 80.5(18) . . ? C4 C3 C15 121.0(6) . . ? C503 C3 C2 38.7(17) . . ? C4 C3 C2 110.4(5) . . ? C15 C3 C2 117.7(6) . . ? C503 C3 C512 129(2) . . ? C4 C3 C512 73.0(14) . . ? C15 C3 C512 49.5(13) . . ? C2 C3 C512 156.9(14) . . ? C503 C3 C513 40(2) . . ? C4 C3 C513 150.0(14) . . ? C15 C3 C513 40.1(14) . . ? C2 C3 C513 77.9(14) . . ? C512 C3 C513 89(2) . . ? C18 C4 C3 120.2(6) . . ? C18 C4 C519 58(3) . . ? C3 C4 C519 157(3) . . ? C18 C4 C5 120.8(6) . . ? C3 C4 C5 108.6(5) . . ? C519 C4 C5 64(3) . . ? C18 C4 C512 66.2(12) . . ? C3 C4 C512 54.9(12) . . ? C519 C4 C512 122(3) . . ? C5 C4 C512 153.6(12) . . ? C500 C5 C5 94(3) . 7_565 ? C500 C5 C4 135(2) . . ? C5 C5 C4 119.3(3) 7_565 . ? C500 C5 C519 151(3) . . ? C5 C5 C519 62.8(13) 7_565 . ? C4 C5 C519 57.8(14) . . ? C500 C5 C1 29(3) . . ? C5 C5 C1 123.7(3) 7_565 . ? C4 C5 C1 110.0(5) . . ? C519 C5 C1 162(3) . . ? C500 C5 C500 61(3) . 7_565 ? C5 C5 C500 33.3(12) 7_565 7_565 ? C4 C5 C500 145.0(12) . 7_565 ? C519 C5 C500 94.7(18) . 7_565 ? C1 C5 C500 90.3(12) . 7_565 ? C501 C9 C9 159(2) . 7_565 ? C501 C9 C10 91(2) . . ? C9 C9 C10 109.4(3) 7_565 . ? C501 C9 C1 35(2) . . ? C9 C9 C1 124.4(3) 7_565 . ? C10 C9 C1 120.7(5) . . ? C501 C9 C500 67(3) . . ? C9 C9 C500 92.8(16) 7_565 . ? C10 C9 C500 142.8(14) . . ? C1 C9 C500 31.9(15) . . ? C518 C10 C11 61(2) . . ? C518 C10 C9 158(2) . . ? C11 C10 C9 121.3(5) . . ? C518 C10 C26 61(2) . . ? C11 C10 C26 120.5(6) . . ? C9 C10 C26 107.4(6) . . ? C518 C10 C501 153(3) . . ? C11 C10 C501 92.5(13) . . ? C9 C10 C501 32.9(12) . . ? C26 C10 C501 140.2(14) . . ? C518 C10 C502 107(3) . . ? C11 C10 C502 47.2(13) . . ? C9 C10 C502 74.8(13) . . ? C26 C10 C502 153.8(13) . . ? C501 C10 C502 45.6(18) . . ? C518 C11 C10 49(2) . . ? C518 C11 C12 156(2) . . ? C10 C11 C12 119.6(5) . . ? C518 C11 C502 135(3) . . ? C10 C11 C502 87.4(18) . . ? C12 C11 C502 34.4(17) . . ? C518 C11 C29 71(2) . . ? C10 C11 C29 118.6(6) . . ? C12 C11 C29 109.1(6) . . ? C502 C11 C29 141.5(18) . . ? C518 C11 C505 116(3) . . ? C10 C11 C505 151.4(14) . . ? C12 C11 C505 61.3(14) . . ? C502 C11 C505 95(2) . . ? C29 C11 C505 48.1(14) . . ? C502 C12 C2 53(3) . . ? C502 C12 C503 91(3) . . ? C2 C12 C503 38.2(13) . . ? C502 C12 C11 73(3) . . ? C2 C12 C11 122.2(6) . . ? C503 C12 C11 152.6(14) . . ? C502 C12 C13 165(3) . . ? C2 C12 C13 119.8(7) . . ? C503 C12 C13 82.5(14) . . ? C11 C12 C13 107.3(6) . . ? C502 C12 C505 137(3) . . ? C2 C12 C505 152.5(14) . . ? C503 C12 C505 122.6(19) . . ? C11 C12 C505 65.1(14) . . ? C13 C12 C505 42.6(14) . . ? C502 C12 C513 131(3) . . ? C2 C12 C513 78.5(15) . . ? C503 C12 C513 40.8(19) . . ? C11 C12 C513 142.5(14) . . ? C13 C12 C513 41.7(14) . . ? C505 C12 C513 83(2) . . ? C504 C13 C505 95(4) . . ? C504 C13 C513 97(4) . . ? C505 C13 C513 154(3) . . ? C504 C13 C14 65(3) . . ? C505 C13 C14 151(2) . . ? C513 C13 C14 33(2) . . ? C504 C13 C30 60(3) . . ? C505 C13 C30 34(2) . . ? C513 C13 C30 150(2) . . ? C14 C13 C30 121.8(7) . . ? C504 C13 C12 162(4) . . ? C505 C13 C12 74(2) . . ? C513 C13 C12 88(2) . . ? C14 C13 C12 120.1(7) . . ? C30 C13 C12 107.2(6) . . ? C504 C13 C503 136(4) . . ? C505 C13 C503 119(2) . . ? C513 C13 C503 41(2) . . ? C14 C13 C503 73.0(11) . . ? C30 C13 C503 146.4(11) . . ? C12 C13 C503 47.6(11) . . ? C504 C13 C507 13(4) . . ? C505 C13 C507 88(2) . . ? C513 C13 C507 99(2) . . ? C14 C13 C507 67.1(11) . . ? C30 C13 C507 55.0(11) . . ? C12 C13 C507 148.8(11) . . ? C503 C13 C507 132.2(14) . . ? C513 C14 C504 95(4) . . ? C513 C14 C511 94(4) . . ? C504 C14 C511 155(3) . . ? C513 C14 C13 65(3) . . ? C504 C14 C13 29.6(18) . . ? C511 C14 C13 150(2) . . ? C513 C14 C15 58(3) . . ? C504 C14 C15 147(2) . . ? C511 C14 C15 35.7(19) . . ? C13 C14 C15 120.6(7) . . ? C513 C14 C33 158(3) . . ? C504 C14 C33 92(2) . . ? C511 C14 C33 72(2) . . ? C13 C14 C33 119.5(7) . . ? C15 C14 C33 107.1(6) . . ? C513 C14 C507 133(4) . . ? C504 C14 C507 42(2) . . ? C511 C14 C507 119(2) . . ? C13 C14 C507 70.4(12) . . ? C15 C14 C507 145.7(12) . . ? C33 C14 C507 49.6(11) . . ? C513 C14 C503 9(3) . . ? C504 C14 C503 94(2) . . ? C511 C14 C503 91(2) . . ? C13 C14 C503 65.4(10) . . ? C15 C14 C503 55.9(10) . . ? C33 C14 C503 149.3(10) . . ? C507 C14 C503 128.5(14) . . ? C511 C15 C513 96(4) . . ? C511 C15 C512 102(3) . . ? C513 C15 C512 151(3) . . ? C511 C15 C14 64(3) . . ? C513 C15 C14 33(2) . . ? C512 C15 C14 156.1(17) . . ? C511 C15 C16 49(3) . . ? C513 C15 C16 141(2) . . ? C512 C15 C16 52.7(16) . . ? C14 C15 C16 111.1(6) . . ? C511 C15 C3 159(3) . . ? C513 C15 C3 89(2) . . ? C512 C15 C3 66.4(16) . . ? C14 C15 C3 120.1(6) . . ? C16 C15 C3 117.3(6) . . ? C511 C15 C503 141(3) . . ? C513 C15 C503 48(3) . . ? C512 C15 C503 106.6(19) . . ? C14 C15 C503 79.9(12) . . ? C16 C15 C503 150.2(12) . . ? C3 C15 C503 41.1(11) . . ? C511 C16 C512 90(3) . . ? C511 C16 C17 153(2) . . ? C512 C16 C17 69.9(17) . . ? C511 C16 C15 35(2) . . ? C512 C16 C15 54.6(17) . . ? C17 C16 C15 122.5(6) . . ? C511 C16 C34 71(2) . . ? C512 C16 C34 152.9(17) . . ? C17 C16 C34 120.7(6) . . ? C15 C16 C34 104.8(6) . . ? C511 C16 C510 120(3) . . ? C512 C16 C510 138(3) . . ? C17 C16 C510 71.2(19) . . ? C15 C16 C510 147.7(19) . . ? C34 C16 C510 50.5(18) . . ? C16 C17 C18 119.7(6) . . ? C16 C17 C37 119.7(6) . . ? C18 C17 C37 107.7(6) . . ? C16 C17 C512 48.9(13) . . ? C18 C17 C512 72.2(14) . . ? C37 C17 C512 154.7(14) . . ? C16 C17 C510 59.1(17) . . ? C18 C17 C510 151.9(17) . . ? C37 C17 C510 61.4(17) . . ? C512 C17 C510 106(2) . . ? C519 C18 C18 59.8(16) . 7_565 ? C519 C18 C4 61.6(17) . . ? C18 C18 C4 119.9(4) 7_565 . ? C519 C18 C17 156(3) . . ? C18 C18 C17 109.1(4) 7_565 . ? C4 C18 C17 119.3(6) . . ? C519 C18 C512 124(2) . . ? C18 C18 C512 152.0(11) 7_565 . ? C4 C18 C512 65.3(12) . . ? C17 C18 C512 54.8(12) . . ? C518 C26 C518 144(4) 7_565 . ? C518 C26 C27 75(2) 7_565 . ? C518 C26 C27 75(2) . . ? C518 C26 C10 47(2) 7_565 7_565 ? C518 C26 C10 148(2) . 7_565 ? C27 C26 C10 120.5(5) . 7_565 ? C518 C26 C10 148(2) 7_565 . ? C518 C26 C10 47(2) . . ? C27 C26 C10 120.5(5) . . ? C10 C26 C10 106.4(8) 7_565 . ? C26 C27 C28 120.6(4) . 7_565 ? C26 C27 C28 120.6(4) . . ? C28 C27 C28 107.3(8) 7_565 . ? C26 C27 C518 52.1(17) . 7_565 ? C28 C27 C518 69.3(17) 7_565 7_565 ? C28 C27 C518 154.1(17) . 7_565 ? C26 C27 C518 52.1(17) . . ? C28 C27 C518 154.1(18) 7_565 . ? C28 C27 C518 69.3(17) . . ? C518 C27 C518 102(3) 7_565 . ? C29 C28 C47 120.2(6) . . ? C29 C28 C506 44.9(16) . . ? C47 C28 C506 76.3(16) . . ? C29 C28 C27 119.5(6) . . ? C47 C28 C27 107.3(6) . . ? C506 C28 C27 152.0(17) . . ? C29 C28 C518 60.1(16) . . ? C47 C28 C518 151.3(16) . . ? C506 C28 C518 103(2) . . ? C27 C28 C518 60.3(16) . . ? C506 C29 C505 87(3) . . ? C506 C29 C28 70(2) . . ? C505 C29 C28 149.6(18) . . ? C506 C29 C30 53(2) . . ? C505 C29 C30 34.6(18) . . ? C28 C29 C30 121.8(6) . . ? C506 C29 C11 152(2) . . ? C505 C29 C11 71.7(19) . . ? C28 C29 C11 120.3(6) . . ? C30 C29 C11 105.9(6) . . ? C506 C29 C518 137(3) . . ? C505 C29 C518 119(3) . . ? C28 C29 C518 71.5(17) . . ? C30 C29 C518 147.4(18) . . ? C11 C29 C518 49.7(17) . . ? C505 C30 C506 110(3) . . ? C505 C30 C504 78(3) . . ? C506 C30 C504 155(3) . . ? C505 C30 C29 62(3) . . ? C506 C30 C29 49(2) . . ? C504 C30 C29 138(2) . . ? C505 C30 C31 157(3) . . ? C506 C30 C31 71(2) . . ? C504 C30 C31 93(2) . . ? C29 C30 C31 118.2(6) . . ? C505 C30 C13 49(3) . . ? C506 C30 C13 152(2) . . ? C504 C30 C13 28.4(19) . . ? C29 C30 C13 110.6(6) . . ? C31 C30 C13 119.1(6) . . ? C505 C30 C507 125(3) . . ? C506 C30 C507 111(2) . . ? C504 C30 C507 51(2) . . ? C29 C30 C507 150.3(13) . . ? C31 C30 C507 41.9(12) . . ? C13 C30 C507 78.1(13) . . ? C507 C31 C48 147.0(19) . . ? C507 C31 C30 77.9(19) . . ? C48 C31 C30 120.5(6) . . ? C507 C31 C32 41.5(19) . . ? C48 C31 C32 109.7(5) . . ? C30 C31 C32 117.9(6) . . ? C507 C31 C506 122(2) . . ? C48 C31 C506 75.3(16) . . ? C30 C31 C506 46.1(16) . . ? C32 C31 C506 152.6(16) . . ? C507 C31 C504 38(2) . . ? C48 C31 C504 149.4(13) . . ? C30 C31 C504 40.1(12) . . ? C32 C31 C504 78.3(13) . . ? C506 C31 C504 85(2) . . ? C507 C32 C508 112(4) . . ? C507 C32 C33 75(2) . . ? C508 C32 C33 38(3) . . ? C507 C32 C31 49(2) . . ? C508 C32 C31 151(3) . . ? C33 C32 C31 122.5(6) . . ? C507 C32 C50 150(2) . . ? C508 C32 C50 83(3) . . ? C33 C32 C50 119.7(6) . . ? C31 C32 C50 106.2(5) . . ? C508 C33 C32 50(4) . . ? C508 C33 C34 72(4) . . ? C32 C33 C34 121.4(7) . . ? C508 C33 C507 89(4) . . ? C32 C33 C507 39.9(14) . . ? C34 C33 C507 150.9(14) . . ? C508 C33 C14 154(4) . . ? C32 C33 C14 119.1(6) . . ? C34 C33 C14 106.8(6) . . ? C507 C33 C14 80.1(14) . . ? C508 C33 C511 127(4) . . ? C32 C33 C511 153.0(15) . . ? C34 C33 C511 59.0(15) . . ? C507 C33 C511 125(2) . . ? C14 C33 C511 48.3(15) . . ? C508 C33 C504 126(4) . . ? C32 C33 C504 79.9(13) . . ? C34 C33 C504 139.8(13) . . ? C507 C33 C504 40.4(18) . . ? C14 C33 C504 39.7(13) . . ? C511 C33 C504 86.4(19) . . ? C510 C34 C508 133(3) . . ? C510 C34 C33 157(2) . . ? C508 C34 C33 35(2) . . ? C510 C34 C35 51(2) . . ? C508 C34 C35 86(2) . . ? C33 C34 C35 120.0(6) . . ? C510 C34 C16 69(2) . . ? C508 C34 C16 139(2) . . ? C33 C34 C16 110.2(6) . . ? C35 C34 C16 118.3(6) . . ? C510 C34 C511 111(3) . . ? C508 C34 C511 100(3) . . ? C33 C34 C511 67.8(15) . . ? C35 C34 C511 152.5(16) . . ? C16 C34 C511 43.1(15) . . ? C510 C35 C34 59(3) . . ? C510 C35 C51 157(2) . . ? C34 C35 C51 118.8(6) . . ? C510 C35 C36 63(3) . . ? C34 C35 C36 120.6(6) . . ? C51 C35 C36 107.7(6) . . ? C510 C35 C508 104(3) . . ? C34 C35 C508 46.8(18) . . ? C51 C35 C508 72.2(18) . . ? C36 C35 C508 148.2(16) . . ? C37 C36 C510 73(2) . 7_565 ? C37 C36 C510 73(2) . . ? C510 C36 C510 140(4) 7_565 . ? C37 C36 C35 119.9(5) . . ? C510 C36 C35 150(2) 7_565 . ? C510 C36 C35 48(2) . . ? C37 C36 C35 119.9(5) . 7_565 ? C510 C36 C35 48(2) 7_565 7_565 ? C510 C36 C35 150(2) . 7_565 ? C35 C36 C35 108.9(8) . 7_565 ? C36 C37 C17 120.7(5) . . ? C36 C37 C17 120.7(5) . 7_565 ? C17 C37 C17 106.3(8) . 7_565 ? C36 C37 C510 54.3(18) . 7_565 ? C17 C37 C510 153.6(18) . 7_565 ? C17 C37 C510 67.3(18) 7_565 7_565 ? C36 C37 C510 54.3(18) . . ? C17 C37 C510 67.3(18) . . ? C17 C37 C510 153.6(18) 7_565 . ? C510 C37 C510 106(4) 7_565 . ? C47 C47 C48 120.5(4) 7_565 . ? C47 C47 C516 61.1(12) 7_565 . ? C48 C47 C516 60.0(13) . . ? C47 C47 C28 109.1(4) 7_565 . ? C48 C47 C28 118.6(6) . . ? C516 C47 C28 152(2) . . ? C47 C47 C506 149.0(13) 7_565 . ? C48 C47 C506 67.2(13) . . ? C516 C47 C506 122(2) . . ? C28 C47 C506 51.9(13) . . ? C47 C48 C516 61(2) . . ? C47 C48 C31 120.6(6) . . ? C516 C48 C31 151(3) . . ? C47 C48 C49 120.3(6) . . ? C516 C48 C49 60(2) . . ? C31 C48 C49 106.9(5) . . ? C47 C48 C506 66.8(13) . . ? C516 C48 C506 123(3) . . ? C31 C48 C506 54.5(13) . . ? C49 C48 C506 149.2(14) . . ? C49 C49 C50 119.4(3) 7_565 . ? C49 C49 C516 60.9(12) 7_565 . ? C50 C49 C516 152(2) . . ? C49 C49 C48 119.2(3) 7_565 . ? C50 C49 C48 109.2(5) . . ? C516 C49 C48 58.9(13) . . ? C51 C50 C49 122.0(5) . . ? C51 C50 C32 118.6(6) . . ? C49 C50 C32 108.0(5) . . ? C51 C50 C508 81.0(19) . . ? C49 C50 C508 139.3(19) . . ? C32 C50 C508 37.9(19) . . ? C50 C51 C35 121.5(6) . . ? C50 C51 C51 118.6(4) . 7_565 ? C35 C51 C51 107.8(4) . 7_565 ? C50 C51 C508 56.6(16) . . ? C35 C51 C508 65.1(16) . . ? C51 C51 C508 148.5(15) 7_565 . ? F612 C61 F611 107.8(5) . . ? F612 C61 C600 152.5(14) . . ? F611 C61 C600 91.5(10) . . ? F612 C61 C62 104.0(5) . . ? F611 C61 C62 107.5(5) . . ? C600 C61 C62 50.3(16) . . ? F612 C61 C1 110.2(5) . . ? F611 C61 C1 110.5(4) . . ? C600 C61 C1 79.4(15) . . ? C62 C61 C1 116.2(5) . . ? F612 C61 C501 133.6(12) . . ? F611 C61 C501 108.5(11) . . ? C600 C61 C501 51.1(18) . . ? C62 C61 C501 91.5(12) . . ? C1 C61 C501 28.4(11) . . ? C600 C62 F622 125.8(13) . . ? C600 C62 F621 51(2) . . ? F622 C62 F621 105.6(5) . . ? C600 C62 C61 61(2) . . ? F622 C62 C61 109.5(5) . . ? F621 C62 C61 111.1(5) . . ? C600 C62 C63 126.8(13) . . ? F622 C62 C63 105.9(4) . . ? F621 C62 C63 108.1(5) . . ? C61 C62 C63 116.0(5) . . ? F632 C63 F602 123.8(15) . . ? F632 C63 F633 113.3(5) . . ? F602 C63 F633 29.2(12) . . ? F632 C63 F601 50.0(13) . . ? F602 C63 F601 114.2(17) . . ? F633 C63 F601 131.9(11) . . ? F632 C63 F631 107.9(6) . . ? F602 C63 F631 75.0(14) . . ? F633 C63 F631 104.2(6) . . ? F601 C63 F631 58.8(14) . . ? F632 C63 F600 33.7(10) . . ? F602 C63 F600 112.4(17) . . ? F633 C63 F600 89.6(12) . . ? F601 C63 F600 83.6(17) . . ? F631 C63 F600 139.6(12) . . ? F632 C63 C62 113.8(6) . . ? F602 C63 C62 118.1(15) . . ? F633 C63 C62 108.8(5) . . ? F601 C63 C62 119.2(10) . . ? F631 C63 C62 108.2(5) . . ? F600 C63 C62 102.5(10) . . ? Cl3 C100 Cl3 111.7(5) . 7_565 ? Cl3 C100 Cl1 107.7(3) . . ? Cl3 C100 Cl1 107.7(3) 7_565 . ? Cl3 C100 Cl2 96.1(6) . . ? Cl3 C100 Cl2 96.1(6) 7_565 . ? Cl1 C100 Cl2 136.4(10) . . ? C1 C500 C5 117(4) . . ? C1 C500 C501 35(2) . . ? C5 C500 C501 148(4) . . ? C1 C500 C500 157(3) . 7_565 ? C5 C500 C500 86(3) . 7_565 ? C501 C500 C500 123(2) . 7_565 ? C1 C500 C9 71(3) . . ? C5 C500 C9 158(3) . . ? C501 C500 C9 35.8(17) . . ? C500 C500 C9 87.2(16) 7_565 . ? C1 C500 C5 169(4) . 7_565 ? C5 C500 C5 52(2) . 7_565 ? C501 C500 C5 154(3) . 7_565 ? C500 C500 C5 33.3(12) 7_565 7_565 ? C9 C500 C5 118(2) . 7_565 ? C1 C501 C9 109(4) . . ? C1 C501 C502 97(3) . . ? C9 C501 C502 122(4) . . ? C1 C501 C500 32(2) . . ? C9 C501 C500 77(3) . . ? C502 C501 C500 114(3) . . ? C1 C501 C10 149(3) . . ? C9 C501 C10 56(2) . . ? C502 C501 C10 75(2) . . ? C500 C501 C10 125(3) . . ? C1 C501 C2 60(2) . . ? C9 C501 C2 131(3) . . ? C502 C501 C2 37.1(19) . . ? C500 C501 C2 81(2) . . ? C10 C501 C2 107.0(18) . . ? C1 C501 C61 52.5(18) . . ? C9 C501 C61 126(3) . . ? C502 C501 C61 111(3) . . ? C500 C501 C61 73(2) . . ? C10 C501 C61 159(2) . . ? C2 C501 C61 87.0(17) . . ? C12 C502 C2 88(4) . . ? C12 C502 C11 73(3) . . ? C2 C502 C11 151(4) . . ? C12 C502 C501 167(4) . . ? C2 C502 C501 89(3) . . ? C11 C502 C501 104(3) . . ? C12 C502 C503 58(3) . . ? C2 C502 C503 30.1(17) . . ? C11 C502 C503 126(3) . . ? C501 C502 C503 119(3) . . ? C12 C502 C1 145(4) . . ? C2 C502 C1 59(2) . . ? C11 C502 C1 132(3) . . ? C501 C502 C1 30.8(17) . . ? C503 C502 C1 88(2) . . ? C12 C502 C10 116(4) . . ? C2 C502 C10 137(3) . . ? C11 C502 C10 45.4(12) . . ? C501 C502 C10 59(2) . . ? C503 C502 C10 146(3) . . ? C1 C502 C10 86.6(18) . . ? C2 C503 C3 91(3) . . ? C2 C503 C513 156(4) . . ? C3 C503 C513 104(3) . . ? C2 C503 C12 68(2) . . ? C3 C503 C12 151(3) . . ? C513 C503 C12 92(3) . . ? C2 C503 C502 37(2) . . ? C3 C503 C502 125(3) . . ? C513 C503 C502 121(3) . . ? C12 C503 C502 30.7(16) . . ? C2 C503 C15 146(3) . . ? C3 C503 C15 58.4(15) . . ? C513 C503 C15 46(2) . . ? C12 C503 C15 133(2) . . ? C502 C503 C15 154(2) . . ? C2 C503 C13 117(3) . . ? C3 C503 C13 140(2) . . ? C513 C503 C13 42(2) . . ? C12 C503 C13 49.9(10) . . ? C502 C503 C13 80(2) . . ? C15 C503 C13 85.5(14) . . ? C2 C503 C14 153(3) . . ? C3 C503 C14 102(2) . . ? C513 C503 C14 6(2) . . ? C12 C503 C14 91.2(16) . . ? C502 C503 C14 120(2) . . ? C15 C503 C14 44.2(9) . . ? C13 C503 C14 41.6(7) . . ? C13 C504 C14 86(4) . . ? C13 C504 C30 91(4) . . ? C14 C504 C30 160(4) . . ? C13 C504 C507 160(6) . . ? C14 C504 C507 97(3) . . ? C30 C504 C507 80(3) . . ? C13 C504 C505 55(3) . . ? C14 C504 C505 136(4) . . ? C30 C504 C505 36.3(19) . . ? C507 C504 C505 114(4) . . ? C13 C504 C513 56(3) . . ? C14 C504 C513 29.9(19) . . ? C30 C504 C513 141(4) . . ? C507 C504 C513 124(4) . . ? C505 C504 C513 108(4) . . ? C13 C504 C31 135(4) . . ? C14 C504 C31 126(3) . . ? C30 C504 C31 47.4(15) . . ? C507 C504 C31 32.2(19) . . ? C505 C504 C31 82(3) . . ? C513 C504 C31 147(3) . . ? C13 C504 C33 132(4) . . ? C14 C504 C33 48.8(15) . . ? C30 C504 C33 125(3) . . ? C507 C504 C33 48(2) . . ? C505 C504 C33 148(3) . . ? C513 C504 C33 77(3) . . ? C31 C504 C33 78.8(16) . . ? C30 C505 C13 96(4) . . ? C30 C505 C29 83(3) . . ? C13 C505 C29 166(3) . . ? C30 C505 C504 66(3) . . ? C13 C505 C504 31(2) . . ? C29 C505 C504 146(4) . . ? C30 C505 C12 157(4) . . ? C13 C505 C12 64(2) . . ? C29 C505 C12 113(3) . . ? C504 C505 C12 93(3) . . ? C30 C505 C11 142(4) . . ? C13 C505 C11 117(3) . . ? C29 C505 C11 60.2(16) . . ? C504 C505 C11 144(3) . . ? C12 C505 C11 53.6(14) . . ? C30 C505 C506 42(2) . . ? C13 C505 C506 134(4) . . ? C29 C505 C506 42.0(18) . . ? C504 C505 C506 104(4) . . ? C12 C505 C506 148(3) . . ? C11 C505 C506 100(2) . . ? C29 C506 C30 78(3) . . ? C29 C506 C28 65(2) . . ? C30 C506 C28 140(3) . . ? C29 C506 C31 139(3) . . ? C30 C506 C31 63.0(19) . . ? C28 C506 C31 145(3) . . ? C29 C506 C505 51(2) . . ? C30 C506 C505 27.9(17) . . ? C28 C506 C505 113(3) . . ? C31 C506 C505 89(3) . . ? C29 C506 C47 115(3) . . ? C30 C506 C47 153(3) . . ? C28 C506 C47 51.8(14) . . ? C31 C506 C47 96(2) . . ? C505 C506 C47 150(3) . . ? C29 C506 C48 155(3) . . ? C30 C506 C48 112(3) . . ? C28 C506 C48 97(2) . . ? C31 C506 C48 50.2(12) . . ? C505 C506 C48 134(3) . . ? C47 C506 C48 46.0(11) . . ? C32 C507 C31 90(3) . . ? C32 C507 C504 154(4) . . ? C31 C507 C504 110(3) . . ? C32 C507 C33 65(2) . . ? C31 C507 C33 150(3) . . ? C504 C507 C33 91(3) . . ? C32 C507 C30 146(3) . . ? C31 C507 C30 60.2(17) . . ? C504 C507 C30 50(2) . . ? C33 C507 C30 138(2) . . ? C32 C507 C508 36(2) . . ? C31 C507 C508 121(3) . . ? C504 C507 C508 119(3) . . ? C33 C507 C508 30(2) . . ? C30 C507 C508 152(3) . . ? C32 C507 C14 114(3) . . ? C31 C507 C14 146(3) . . ? C504 C507 C14 41(2) . . ? C33 C507 C14 50.3(11) . . ? C30 C507 C14 89.2(16) . . ? C508 C507 C14 78(2) . . ? C32 C507 C13 152(3) . . ? C31 C507 C13 106(2) . . ? C504 C507 C13 7(2) . . ? C33 C507 C13 92.4(17) . . ? C30 C507 C13 46.9(10) . . ? C508 C507 C13 118(3) . . ? C14 C507 C13 42.5(8) . . ? C33 C508 C32 92(5) . . ? C33 C508 C34 73(4) . . ? C32 C508 C34 161(5) . . ? C33 C508 C507 61(4) . . ? C32 C508 C507 33(2) . . ? C34 C508 C507 129(4) . . ? C33 C508 C50 150(6) . . ? C32 C508 C50 60(3) . . ? C34 C508 C50 132(4) . . ? C507 C508 C50 89(3) . . ? C33 C508 C35 120(5) . . ? C32 C508 C35 143(5) . . ? C34 C508 C35 47.5(17) . . ? C507 C508 C35 155(4) . . ? C50 C508 C35 85(2) . . ? C33 C508 C51 160(5) . . ? C32 C508 C51 102(4) . . ? C34 C508 C51 90(3) . . ? C507 C508 C51 128(3) . . ? C50 C508 C51 42.4(13) . . ? C35 C508 C51 42.7(12) . . ? C35 C510 C34 70(3) . . ? C35 C510 C36 68(3) . . ? C34 C510 C36 135(4) . . ? C35 C510 C16 129(4) . . ? C34 C510 C16 61(2) . . ? C36 C510 C16 148(4) . . ? C35 C510 C37 120(4) . . ? C34 C510 C37 154(4) . . ? C36 C510 C37 53.2(18) . . ? C16 C510 C37 100(3) . . ? C35 C510 C17 158(4) . . ? C34 C510 C17 110(3) . . ? C36 C510 C17 104(3) . . ? C16 C510 C17 49.6(15) . . ? C37 C510 C17 51.3(15) . . ? C15 C511 C16 95(4) . . ? C15 C511 C14 81(3) . . ? C16 C511 C14 162(4) . . ? C15 C511 C34 156(4) . . ? C16 C511 C34 66(2) . . ? C14 C511 C34 112(3) . . ? C15 C511 C513 51(3) . . ? C16 C511 C513 142(4) . . ? C14 C511 C513 29.7(19) . . ? C34 C511 C513 138(3) . . ? C15 C511 C512 48(3) . . ? C16 C511 C512 48(2) . . ? C14 C511 C512 125(3) . . ? C34 C511 C512 111(3) . . ? C513 C511 C512 96(3) . . ? C15 C511 C33 138(4) . . ? C16 C511 C33 119(3) . . ? C14 C511 C33 59.3(17) . . ? C34 C511 C33 53.2(15) . . ? C513 C511 C33 88(3) . . ? C512 C511 C33 153(3) . . ? C16 C512 C15 73(2) . . ? C16 C512 C3 134(3) . . ? C15 C512 C3 64.1(16) . . ? C16 C512 C17 61.2(16) . . ? C15 C512 C17 131(3) . . ? C3 C512 C17 148(3) . . ? C16 C512 C511 42.5(18) . . ? C15 C512 C511 30.3(16) . . ? C3 C512 C511 93(2) . . ? C17 C512 C511 102(2) . . ? C16 C512 C4 153(3) . . ? C15 C512 C4 115(2) . . ? C3 C512 C4 52.1(11) . . ? C17 C512 C4 100.9(19) . . ? C511 C512 C4 139(3) . . ? C16 C512 C18 113(2) . . ? C15 C512 C18 153(3) . . ? C3 C512 C18 100.0(19) . . ? C17 C512 C18 53.0(12) . . ? C511 C512 C18 146(3) . . ? C4 C512 C18 48.5(10) . . ? C14 C513 C15 89(4) . . ? C14 C513 C503 165(5) . . ? C15 C513 C503 86(3) . . ? C14 C513 C13 82(4) . . ? C15 C513 C13 158(4) . . ? C503 C513 C13 97(3) . . ? C14 C513 C504 55(3) . . ? C15 C513 C504 139(4) . . ? C503 C513 C504 123(4) . . ? C13 C513 C504 26.6(17) . . ? C14 C513 C511 56(3) . . ? C15 C513 C511 32.7(19) . . ? C503 C513 C511 117(4) . . ? C13 C513 C511 133(4) . . ? C504 C513 C511 108(4) . . ? C14 C513 C3 137(4) . . ? C15 C513 C3 50.9(18) . . ? C503 C513 C3 35.5(19) . . ? C13 C513 C3 129(3) . . ? C504 C513 C3 148(3) . . ? C511 C513 C3 82(3) . . ? C14 C513 C12 130(4) . . ? C15 C513 C12 130(3) . . ? C503 C513 C12 48(2) . . ? C13 C513 C12 49.9(16) . . ? C504 C513 C12 76(3) . . ? C511 C513 C12 150(3) . . ? C3 C513 C12 80.9(19) . . ? C48 C516 C48 164(5) . 7_565 ? C48 C516 C49 119(4) . 7_565 ? C48 C516 C49 61.4(14) 7_565 7_565 ? C48 C516 C49 61.4(14) . . ? C48 C516 C49 119(4) 7_565 . ? C49 C516 C49 58(2) 7_565 . ? C48 C516 C47 116(4) . 7_565 ? C48 C516 C47 58.7(14) 7_565 7_565 ? C49 C516 C47 119.5(12) 7_565 7_565 ? C49 C516 C47 164(5) . 7_565 ? C48 C516 C47 58.7(14) . . ? C48 C516 C47 116(4) 7_565 . ? C49 C516 C47 164(5) 7_565 . ? C49 C516 C47 119.5(12) . . ? C47 C516 C47 58(2) 7_565 . ? C10 C518 C11 69(3) . . ? C10 C518 C26 72(3) . . ? C11 C518 C26 139(4) . . ? C10 C518 C29 127(4) . . ? C11 C518 C29 59.6(19) . . ? C26 C518 C29 147(4) . . ? C10 C518 C27 123(4) . . ? C11 C518 C27 152(4) . . ? C26 C518 C27 53.2(18) . . ? C29 C518 C27 98(3) . . ? C10 C518 C28 158(4) . . ? C11 C518 C28 107(3) . . ? C26 C518 C28 103(3) . . ? C29 C518 C28 48.5(14) . . ? C27 C518 C28 50.4(14) . . ? C18 C519 C18 60(3) 7_565 . ? C18 C519 C4 60.8(15) 7_565 7_565 ? C18 C519 C4 120(5) . 7_565 ? C18 C519 C4 120(5) 7_565 . ? C18 C519 C4 60.8(15) . . ? C4 C519 C4 156(6) 7_565 . ? C18 C519 C5 118.0(19) 7_565 7_565 ? C18 C519 C5 158(6) . 7_565 ? C4 C519 C5 58.1(18) 7_565 7_565 ? C4 C519 C5 111(4) . 7_565 ? C18 C519 C5 158(6) 7_565 . ? C18 C519 C5 118.0(19) . . ? C4 C519 C5 111(4) 7_565 . ? C4 C519 C5 58.1(18) . . ? C5 C519 C5 54(3) 7_565 . ? F621 C600 C62 71(2) . . ? F621 C600 F603 104(3) . . ? C62 C600 F603 109(3) . . ? F621 C600 C61 140(3) . . ? C62 C600 C61 69(2) . . ? F603 C600 C61 94(3) . . ? F621 C600 C1 142(2) . . ? C62 C600 C1 110(2) . . ? F603 C600 C1 111(3) . . ? C61 C600 C1 53.2(14) . . ? F632 F600 C63 64.5(11) . . ? F632 F601 F631 121.8(12) . . ? F632 F601 C63 61.5(9) . . ? F631 F601 C63 61.5(10) . . ? F633 F602 C63 79.9(16) . . ? F633 F602 F631 135.1(18) . . ? C63 F602 F631 55.2(9) . . ? C600 F603 F611 87(2) . . ? C61 F611 F603 87.9(8) . . ? C600 F621 C62 58(2) . . ? F601 F631 C63 59.7(8) . . ? F601 F631 F602 96.2(14) . . ? C63 F631 F602 49.8(7) . . ? F600 F632 F601 149.9(19) . . ? F600 F632 C63 81.9(14) . . ? F601 F632 C63 68.5(11) . . ? F602 F633 C63 70.9(14) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 14.07 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.079 _refine_diff_density_min -0.642 _refine_diff_density_rms 0.135