#------------------------------------------------------------------------------ #$Date: 2019-11-26 03:20:11 +0200 (Tue, 26 Nov 2019) $ #$Revision: 242498 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/13/25/4132528.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_4132528 loop_ _publ_author_name 'Bhadra, Mayukh' 'Lee, Jung Yoon C.' 'Cowley, Ryan E.' 'Kim, Sunghee' 'Siegler, Maxime A.' 'Solomon, Edward I.' 'Karlin, Kenneth D.' _publ_section_title ; Intramolecular Hydrogen Bonding Enhances Stability and Reactivity of Mononuclear Cupric Superoxide Complexes. ; _journal_issue 29 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 9042 _journal_page_last 9045 _journal_paper_doi 10.1021/jacs.8b04671 _journal_volume 140 _journal_year 2018 _chemical_formula_moiety 'C50 H40 Cu2 F10 N10, 2(F6 Sb), 0.583(C4 H10 O)' _chemical_formula_sum 'C52.33 H45.83 Cu2 F22 N10 O0.58 Sb2' _chemical_formula_weight 1612.69 _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 direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014 _cell_angle_alpha 112.2691(15) _cell_angle_beta 106.5181(13) _cell_angle_gamma 102.1115(14) _cell_formula_units_Z 6 _cell_length_a 19.8184(3) _cell_length_b 23.5255(4) _cell_length_c 23.9366(3) _cell_measurement_reflns_used 42947 _cell_measurement_temperature 110(2) _cell_measurement_theta_max 72.07 _cell_measurement_theta_min 4.68 _cell_volume 9245.6(3) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05) ; _computing_molecular_graphics 'SHELXTL v6.10 (Sheldrick, 2008)' _computing_publication_material 'SHELXTL v6.10 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 110(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_source 'SuperNova (Cu) X-ray Source' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0322 _diffrn_reflns_av_unetI/netI 0.0548 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 105437 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 71.898 _diffrn_reflns_theta_min 3.426 _exptl_absorpt_coefficient_mu 8.666 _exptl_absorpt_correction_T_max 0.504 _exptl_absorpt_correction_T_min 0.232 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour orange-yellow _exptl_crystal_density_diffrn 1.738 _exptl_crystal_description 'small block' _exptl_crystal_F_000 4755 _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.12 _refine_diff_density_max 1.450 _refine_diff_density_min -1.002 _refine_diff_density_rms 0.102 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.986 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 3039 _refine_ls_number_reflns 42032 _refine_ls_number_restraints 2918 _refine_ls_restrained_S_all 1.006 _refine_ls_R_factor_all 0.0505 _refine_ls_R_factor_gt 0.0433 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0691P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1087 _refine_ls_wR_factor_ref 0.1117 _reflns_Friedel_coverage 0.000 _reflns_number_gt 34974 _reflns_number_total 42032 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ja8b04671_si_003.cif _cod_data_source_block F5BA_Cu_I_2 _cod_original_cell_volume 9245.5(3) _cod_database_code 4132528 _twin_info ; * * * CRYSALIS TWIN DATA REDUCTION FINALIZING (Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)) * * * Laue class: 1bar - Friedel mate is equivalent Lattice type: P-lattice DC PROFFITRRPTWIN INFO: Step 1 - Loading orientation matrices (UB) of 2 components DC PROFFITRRPTWIN INFO: Loading UB component 1 DC PROFFITRRPTWIN INFO: Loading UB component 2 DC PROFFITRRPTWIN INFO: Step 2 - Computing crossed twin laws Twin law determination (relative to component 1) Matrix 1 is taken from component 1 ( 19.814 23.512 23.925 112.26 106.54 102.11) Matrix 2 is taken from component 2 ( 19.813 23.489 23.914 112.23 106.61 102.07) Twin analysis: Component 1 with component 2 TL =UB[1]-1*UB[2]: -1.0000 0.0009 -0.0003 -0.0979 -0.0046 -1.0051 0.0971 -0.9965 0.0051 det 1.001493 TL-1=UB[2]*UB[1]-1: -1.0002 0.0003 -0.0009 -0.0969 -0.0050 -1.0036 0.0978 -0.9949 0.0047 det 0.998509 Rot= -179.9694 deg around the following vectors: Reciprocal space (hkl): 0.0000 -0.7071 0.7071 Direct space (uvw) : 0.0687 -0.7022 0.7086 DC PROFFITRRPTWIN INFO: Step 3 - Loading reflections of 2 components DC PROFFITRRPTWIN ALL INFO: Component 1 DC PROFFITRRPTWIN INFO: Face list of component 1 1: -0.0129 -1.9453 13.9612 d= 0.0430 2: -1.9875 2.7594 -12.7756 d= 0.0691 3: -0.9914 14.9607 -3.9650 d= 0.0581 4: -3.0095 -13.3326 6.3362 d= 0.0724 5: 4.9930 -14.5785 1.5837 d= 0.0759 6: 4.0104 13.4258 -7.4298 d= 0.0701 7: -12.0028 4.8844 7.1135 d= 0.1148 8: -0.0094 -15.0539 5.0586 d= 0.0669 9: 12.0024 -5.8895 -7.1084 d= 0.1330 10: 8.9970 -12.1954 -2.8007 d= 0.1000 11: -3.9855 13.6295 -10.6443 d= 0.0708 12: -0.9842 12.9086 -12.9234 d= 0.0639 13: 2.0159 11.1873 -14.2010 d= 0.0672 14: 4.9863 -13.5363 9.5507 d= 0.0777 15: -1.0154 -12.0992 13.1125 d= 0.0644 16: 10.9938 -10.9759 0.9861 d= 0.1168 17: -7.9904 3.1959 -8.2122 d= 0.0892 18: -2.9882 0.6512 -12.6684 d= 0.0677 19: 3.0109 -0.7719 -13.2407 d= 0.0742 20: 12.9983 -4.7633 -2.2280 d= 0.1365 21: -5.0028 -9.5356 0.5310 d= 0.0760 22: -0.0011 -11.0705 -2.9337 d= 0.0664 23: 4.0002 -11.6934 -5.3100 d= 0.0747 24: 4.0023 10.4475 0.5575 d= 0.0771 25: 1.0010 11.1683 2.8366 d= 0.0676 26: 12.0037 3.1661 -5.1611 d= 0.1326 DC PROFFITRRPTWIN ALL INFO: Component 2 DC PROFFITRRPTWIN INFO: Face list of component 2 1: 0.0000 -14.0000 2.0000 d= 0.0430 2: 2.0000 13.0000 -3.0000 d= 0.0691 3: 1.0000 4.0000 -15.0000 d= 0.0581 4: 3.0000 -6.0000 13.0000 d= 0.0724 5: -5.0000 -2.0000 15.0000 d= 0.0759 6: -4.0000 7.0000 -13.0000 d= 0.0701 7: 12.0000 -6.0000 -6.0000 d= 0.1148 8: 0.0000 -5.0000 15.0000 d= 0.0669 9: -12.0000 6.0000 7.0000 d= 0.1330 10: -9.0000 2.0000 13.0000 d= 0.1000 11: 4.0000 11.0000 -14.0000 d= 0.0708 12: 1.0000 13.0000 -13.0000 d= 0.0639 13: -2.0000 14.0000 -11.0000 d= 0.0672 14: -5.0000 -10.0000 14.0000 d= 0.0777 15: 1.0000 -13.0000 12.0000 d= 0.0644 16: -11.0000 -2.0000 12.0000 d= 0.1168 17: 8.0000 9.0000 -4.0000 d= 0.0892 18: 3.0000 13.0000 -1.0000 d= 0.0677 19: -3.0000 13.0000 1.0000 d= 0.0742 20: -13.0000 1.0000 6.0000 d= 0.1365 21: 5.0000 -0.0000 9.0000 d= 0.0760 22: -0.0000 3.0000 11.0000 d= 0.0664 23: -4.0000 5.0000 12.0000 d= 0.0747 24: -4.0000 -1.0000 -10.0000 d= 0.0771 25: -1.0000 -3.0000 -11.0000 d= 0.0676 26: -12.0000 4.0000 -2.0000 d= 0.1326 DC PROFFITRRPTWIN INFO: Step 4 - Analysing composite reflections of 2 components Component 1: 118382 observations read Component 2: 118167 observations read 165052 composite observations collected (93777 fully isolated, 71275 overlapped), 128 skipped due to one or more missing parts and 32 skipped due to I/sig<-3.0 OVERLAP STATISTICS 2 COMPONENTS COMPONENTS 1, 2 Overlap factor | # in range | % of all obs -------------- | ---------- | ------------ 0.00 - 0.20 | 22854 | 13.8 <--- ALMOST SEPARATED 0.20 - 0.40 | 14640 | 8.9 0.40 - 0.60 | 12463 | 7.6 0.60 - 0.80 | 11554 | 7.0 0.80 - 1.00 | 9764 | 5.9 <--- FULLY OVERLAPPED -------------- | ---------- | ------------ Total | 71275 | 43.2 DC PROFFITRRPTWIN INFO: Step 5 - Scaling data & analysing twin ratios of 2 components Computed twin ratios: Twin 1: 67.55% (71053 common observations, 21515 merged) Twin 2: 32.45% (61621 common observations, 21515 merged) Preparing data for SCALE3 ABSPACK... SCALING COMPONENT 1 84584 of 118277 reflections used for ABSPACK refinement PROFFIT INFO: Inet (after scale3 abspack): min=-1810069.2500 max=7502704.0000 PROFFIT INFO: sig(Inet) (after scale3 abspack): min=394.1218 max=59654.4688 SCALING COMPONENT 2 85495 of 118050 reflections used for ABSPACK refinement PROFFIT INFO: Inet (after scale3 abspack): min=-3332303.2500 max=7502704.0000 PROFFIT INFO: sig(Inet) (after scale3 abspack): min=369.4233 max=59654.4688 Computed twin ratios: Twin 1: 68.82% (71053 common observations, 21515 merged) Twin 2: 31.18% (61621 common observations, 21515 merged) DC PROFFITRRPTWIN INFO: Determining HKLF4 overlap threshold for completeness requirement (>=80.0%) DC PROFFITRRPTWIN INFO: New HKLF4 overlap threshold - 0.47 DC PROFFITRRPTWIN INFO: Step 6 - Decomposed intensities statistics (HKLF4) COMPONENT 1 Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only! Mean F2 and F2/sig(F2) are given for all measured values! Note: The RsigmaA values are computed for all measured values! Help: For more information about computations of rint and rsigma please look into Crysalis help: file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html Statistics vs intensity - point group symmetry: P-1 # # # average mean mean intensity measured kept unique redundancy F2 F2/sig(F2) Rint Rsigma -------------------------------------------------------------------------------------------- 5735335- 152322 12616 12616 2910 4.3 412273.19 51.15 0.054 0.065 152273- 74209 10627 10627 2910 3.7 106211.94 25.55 0.074 0.079 74167- 43706 9587 9587 2910 3.3 57142.26 18.64 0.084 0.087 43692- 27065 8745 8745 2910 3.0 34723.67 13.35 0.101 0.101 27045- 17106 8427 8427 2910 2.9 21776.70 9.46 0.121 0.120 17101- 10474 8024 8024 2910 2.8 13585.08 6.47 0.148 0.143 10473- 6052 7986 7986 2910 2.7 8159.67 4.02 0.203 0.198 6051- 3092 8015 8015 2910 2.8 4469.53 2.28 0.276 0.277 3092- 1239 7712 7712 2910 2.7 2105.27 1.14 0.412 0.431 1239- -244365 7188 7188 2916 2.5 187.79 0.26 0.830 1.363 ------------------------------------------------------------------------------------------ 5735335- -244365 88927 88927 29106 3.1 85379.30 15.80 0.068 0.079 Statistics vs resolution - point group symmetry: P-1 resolu- # # # average mean mean tion(A) measured kept unique redundancy F2 F2/sig(F2) Rint Rsigma RsigmaA ------------------------------------------------------------------------------------------------------ inf-1.83 14881 14881 2910 5.1 245068.59 34.20 0.063 0.076 0.022 1.83-1.42 11279 11279 2910 3.9 130467.75 14.93 0.075 0.087 0.051 1.42-1.24 11614 11614 2910 4.0 80884.00 12.58 0.082 0.098 0.074 1.24-1.12 11524 11524 2910 4.0 49935.62 13.38 0.076 0.086 0.077 1.12-1.04 8199 8199 2910 2.8 36274.08 13.15 0.053 0.057 0.065 1.04-0.97 7436 7436 2910 2.6 30815.44 11.93 0.055 0.058 0.073 0.97-0.92 6884 6884 2910 2.4 23243.81 10.06 0.059 0.063 0.088 0.92-0.88 6282 6282 2910 2.2 18825.77 9.48 0.060 0.063 0.095 0.88-0.84 5847 5847 2910 2.0 15838.28 9.59 0.065 0.068 0.095 0.84-0.81 4981 4981 2916 1.7 12413.95 9.23 0.067 0.068 0.099 ------------------------------------------------------------------------------------------------------ inf-0.81 88927 88927 29106 3.1 85379.30 15.80 0.068 0.079 0.046 Statistics vs resolution (taking redundancy into account) - point group symmetry: P-1 resolu- # # # % average mean mean tion(A) kept theory unique complete redundancy F2 F2/sig(F2) Rint RsigmaB -------------------------------------------------------------------------------------------- inf-1.83 14881 3125 2910 93.1 5.1 245068.59 75.99 0.063 0.010 1.83-1.42 11279 3606 2910 80.7 3.9 130467.75 30.12 0.075 0.027 1.42-1.24 11614 3476 2910 83.7 4.0 80884.00 22.20 0.082 0.042 1.24-1.12 11524 3566 2910 81.6 4.0 49935.62 23.35 0.076 0.041 1.12-1.04 8199 3670 2910 79.3 2.8 36274.08 23.42 0.053 0.039 1.04-0.97 7436 3639 2910 80.0 2.6 30815.44 19.95 0.055 0.045 0.97-0.92 6884 3827 2910 76.0 2.4 23243.81 16.22 0.059 0.055 0.92-0.88 6282 3910 2910 74.4 2.2 18825.77 14.59 0.060 0.062 0.88-0.84 5847 3800 2910 76.6 2.0 15838.28 14.21 0.065 0.063 0.84-0.81 4981 3761 2916 77.5 1.7 12413.95 12.63 0.067 0.066 -------------------------------------------------------------------------------------------- inf-0.81 88927 36382 29106 80.0 3.1 85379.30 30.22 0.068 0.027 DC PROFFITRRPTWIN INFO: Step 7 - Generating output files HKLF 4 Reflections read=118277, from those 88927 with overlapping factor < 0.466 written to file D:\Data\xs0367a\xs0367a_max3_twin1_hklf4.hkl, 29350 skipped Use the HKLF 4 file(s) for structure solution. HKLF 5 merged RINT ANALYSIS FOR ALL HKLF5 REFLECTIONS Components measured kept unique redundancy F2/sig(F2) Rint Rsigma ------------------------------------------------------------------------------ 1,2 118277 105437 42116 2.50 16.16 0.032 0.054 RINT ANALYSIS FOR OVERLAPPED REFLECTIONS Components measured kept unique redundancy F2/sig(F2) Rint Rsigma ------------------------------------------------------------------------------ 1,2 71275 63287 25645 2.47 16.03 0.034 0.056 RINT ANALYSIS FOR ISOLATED REFLECTIONS Component measured kept unique redundancy F2/sig(F2) Rint Rsigma ------------------------------------------------------------------------------ 1 47002 42150 16471 2.56 16.43 0.028 0.051 2 0 0 0 0.00 0.00 0.000 0.000 42116 merged reflections saved into file: D:\Data\xs0367a\xs0367a_max3_twin1_hklf5.hkl Use this hkl file in SHELXL with BASF instruction, which has (components minus 1) entries, and HKLF 5 instruction. E.g. Two component twin: 'BASF n2' in .ins file, BASF n1 can be computed as n1 = 1.0 - n2. E.g. Three component twin: 'BASF n2 n3' in .ins file, BASF n1 can be computed as n1 = 1.0 - (n2 + n3). BASF 0.31179 ; _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. ; _shelxl_version_number 2014-3 _shelx_res_file ; TITL xs0367a CELL 1.54178 19.8184 23.5255 23.9366 112.2691 106.5181 102.1115 ZERR 6 0.0003 0.0004 0.0003 0.0015 0.0013 0.0014 LATT 1 SFAC C H N F CU SB O UNIT 313.98 274.96 60 132 12 12 3.50 TEMP -163 ACTA HTAB BOND BOND $H CONF WPDB LIST 8 MERG 0 L.S. 6 FMAP 2 PLAN 10 OMIT -2 143.8 OMIT 0 2 0 OMIT 0 0 -2 OMIT -2 0 0 OMIT 0 6 -8 OMIT -2 0 2 OMIT 1 1 -1 OMIT 2 1 -5 OMIT 2 5 -9 OMIT 2 8 -7 OMIT 0 9 -7 OMIT 1 1 -4 OMIT 1 2 2 OMIT -2 -2 5 OMIT 0 -9 6 ABIN WGHT 0.069100 BASF 0.28964 FVAR 1.62911 0.83076 0.55476 0.74110 0.36668 0.12080 0.13803 FVAR 0.27999 0.46193 0.74828 PART 0 rem Cu1-Cu2 dimer CU1 5 0.569984 0.030090 -0.228559 11.00000 0.03269 0.04111 = 0.02697 0.02216 0.01348 0.01492 CU2 5 0.399408 0.033428 -0.269524 11.00000 0.03228 0.04751 = 0.02899 0.02247 0.01618 0.01884 C1B 1 0.628891 0.162506 -0.201177 11.00000 0.03875 0.04444 = 0.03714 0.02057 0.00670 0.01788 AFIX 43 H1B 2 0.654182 0.165883 -0.159226 11.00000 -1.20000 AFIX 0 C1A 1 0.449326 0.168312 -0.181123 11.00000 0.03956 0.06721 = 0.03165 0.01261 0.00979 0.02963 AFIX 43 H1A 2 0.422824 0.167213 -0.221634 11.00000 -1.20000 AFIX 0 C2B 1 0.645861 0.218850 -0.208191 11.00000 0.03757 0.04367 = 0.06421 0.02798 0.00239 0.01080 AFIX 43 H2B 2 0.679476 0.260031 -0.171684 11.00000 -1.20000 AFIX 0 C2A 1 0.481974 0.228308 -0.124626 11.00000 0.08001 0.08210 = 0.05362 0.00657 0.01010 0.06012 AFIX 43 H2A 2 0.479047 0.267540 -0.126102 11.00000 -1.20000 AFIX 0 C3B 1 0.611996 0.213202 -0.270620 11.00000 0.03728 0.05567 = 0.07843 0.05007 0.01311 0.01462 AFIX 43 H3B 2 0.624282 0.250023 -0.278351 11.00000 -1.20000 AFIX 0 C3A 1 0.519308 0.228842 -0.065497 11.00000 0.09180 0.09851 = 0.03798 -0.01291 0.00530 0.06133 AFIX 43 H3A 2 0.540906 0.268678 -0.025250 11.00000 -1.20000 AFIX 0 C4B 1 0.560996 0.153868 -0.320224 11.00000 0.02901 0.06280 = 0.05024 0.04280 0.01082 0.01631 AFIX 43 H4B 2 0.536343 0.149323 -0.362834 11.00000 -1.20000 AFIX 0 C4A 1 0.524761 0.172259 -0.065523 11.00000 0.06861 0.11817 = 0.02613 0.01466 0.01736 0.06795 AFIX 43 H4A 2 0.551318 0.172494 -0.025510 11.00000 -1.20000 AFIX 0 C5B 1 0.544587 0.099274 -0.308780 11.00000 0.02517 0.05079 = 0.03305 0.02787 0.01660 0.02034 C5A 1 0.491176 0.113937 -0.124569 11.00000 0.03961 0.08988 = 0.03019 0.02542 0.02123 0.03689 C6B 1 0.488023 0.033520 -0.362074 11.00000 0.02546 0.04844 = 0.02960 0.02330 0.01694 0.01872 AFIX 23 H6B1 2 0.486127 0.029224 -0.405318 11.00000 -1.20000 H6B2 2 0.504528 -0.001389 -0.355924 11.00000 -1.20000 AFIX 0 C6A 1 0.496113 0.051694 -0.124003 11.00000 0.03843 0.10765 = 0.03857 0.04824 0.02335 0.03711 AFIX 23 H6A1 2 0.499761 0.054931 -0.080712 11.00000 -1.20000 H6A2 2 0.449060 0.014828 -0.158180 11.00000 -1.20000 AFIX 0 C7A 1 0.556666 -0.029784 -0.140690 11.00000 0.04125 0.06513 = 0.04350 0.04136 0.01702 0.01406 AFIX 23 H7A1 2 0.606428 -0.025836 -0.112049 11.00000 -1.20000 H7A2 2 0.519699 -0.042974 -0.123359 11.00000 -1.20000 AFIX 0 C7B 1 0.362384 -0.045334 -0.411530 11.00000 0.02527 0.05035 = 0.02954 0.01720 0.00922 0.01627 AFIX 23 H7B1 2 0.383817 -0.061576 -0.444518 11.00000 -1.20000 H7B2 2 0.311866 -0.046241 -0.434964 11.00000 -1.20000 AFIX 0 C8A 1 0.535068 -0.081932 -0.207497 11.00000 0.03576 0.06089 = 0.05779 0.04516 0.03208 0.02749 C8B 1 0.353770 -0.090978 -0.382286 11.00000 0.02532 0.04737 = 0.04260 0.02101 0.01739 0.01441 C9A 1 0.515207 -0.147715 -0.220274 11.00000 0.05202 0.06872 = 0.08536 0.06193 0.04490 0.03369 AFIX 43 H9A 2 0.513610 -0.158453 -0.186087 11.00000 -1.20000 AFIX 0 C9B 1 0.331659 -0.157807 -0.420068 11.00000 0.03366 0.05190 = 0.05919 0.02350 0.01967 0.01279 AFIX 43 H9B 2 0.326111 -0.175184 -0.464667 11.00000 -1.20000 AFIX 0 C10A 1 0.498124 -0.196507 -0.281590 11.00000 0.05851 0.05452 = 0.10829 0.05509 0.05213 0.02814 AFIX 43 H10A 2 0.486206 -0.241064 -0.290136 11.00000 -1.20000 AFIX 0 C10B 1 0.317619 -0.199385 -0.394349 11.00000 0.04837 0.04731 = 0.08933 0.02978 0.03555 0.01914 AFIX 43 H10B 2 0.301453 -0.245606 -0.420788 11.00000 -1.20000 AFIX 0 C11B 1 0.327325 -0.173091 -0.329104 11.00000 0.04739 0.06215 = 0.09506 0.05143 0.04392 0.02786 AFIX 43 H11B 2 0.318110 -0.200698 -0.309577 11.00000 -1.20000 AFIX 0 C11A 1 0.498527 -0.179653 -0.331249 11.00000 0.04856 0.04510 = 0.07202 0.02876 0.03526 0.02168 AFIX 43 H11A 2 0.485714 -0.212642 -0.374658 11.00000 -1.20000 AFIX 0 C12A 1 0.517901 -0.114020 -0.316435 11.00000 0.03936 0.04773 = 0.05217 0.03160 0.02752 0.02183 AFIX 43 H12A 2 0.518271 -0.102636 -0.350449 11.00000 -1.20000 AFIX 0 C12B 1 0.350688 -0.105871 -0.293141 11.00000 0.04213 0.06519 = 0.06642 0.04469 0.03754 0.03114 AFIX 43 H12B 2 0.358116 -0.087997 -0.248065 11.00000 -1.20000 AFIX 0 C13B 1 0.378383 0.068003 -0.380597 11.00000 0.02621 0.05436 = 0.03149 0.02806 0.01612 0.02010 AFIX 23 H13A 2 0.369837 0.056899 -0.426889 11.00000 -1.20000 H13B 2 0.414091 0.113944 -0.352071 11.00000 -1.20000 AFIX 0 C13A 1 0.633686 0.086990 -0.083305 11.00000 0.03418 0.06505 = 0.02641 0.02319 0.01460 0.02320 AFIX 23 H13C 2 0.638842 0.086682 -0.041060 11.00000 -1.20000 H13D 2 0.634552 0.131010 -0.077969 11.00000 -1.20000 AFIX 0 C14B 1 0.304758 0.062071 -0.372799 11.00000 0.02934 0.03556 = 0.02647 0.01905 0.01374 0.01589 C14A 1 0.699005 0.074059 -0.099710 11.00000 0.03451 0.04462 = 0.02804 0.02194 0.01390 0.01993 C15B 1 0.242783 0.060665 -0.419564 11.00000 0.03182 0.03414 = 0.02495 0.01619 0.01096 0.01436 AFIX 43 H15B 2 0.243957 0.059298 -0.459443 11.00000 -1.20000 AFIX 0 C15A 1 0.759161 0.072991 -0.054976 11.00000 0.03864 0.05114 = 0.02762 0.02233 0.01097 0.02286 AFIX 43 H15A 2 0.759869 0.078510 -0.013363 11.00000 -1.20000 AFIX 0 C16B 1 0.178834 0.061324 -0.406070 11.00000 0.02864 0.02887 = 0.02987 0.01567 0.01037 0.01433 AFIX 43 H16B 2 0.135640 0.060800 -0.436707 11.00000 -1.20000 AFIX 0 C16A 1 0.819071 0.063695 -0.071561 11.00000 0.03611 0.04407 = 0.02624 0.01387 0.00569 0.01984 AFIX 43 H16A 2 0.861488 0.063091 -0.041114 11.00000 -1.20000 AFIX 0 C17B 1 0.178784 0.062749 -0.347674 11.00000 0.01970 0.03303 = 0.03293 0.01770 0.01048 0.01291 AFIX 43 H17B 2 0.136440 0.064834 -0.336963 11.00000 -1.20000 AFIX 0 C17A 1 0.816869 0.055400 -0.131912 11.00000 0.02918 0.03596 = 0.03247 0.01250 0.01149 0.01391 AFIX 43 H17A 2 0.858233 0.050647 -0.143355 11.00000 -1.20000 AFIX 0 C18B 1 0.242790 0.061043 -0.304480 11.00000 0.02565 0.02457 = 0.02713 0.01360 0.01040 0.00855 C18A 1 0.751968 0.054087 -0.176495 11.00000 0.03242 0.03119 = 0.02677 0.01574 0.01212 0.01344 C19B 1 0.194461 0.074395 -0.217963 11.00000 0.04104 0.05603 = 0.03940 0.03116 0.02662 0.02849 AFIX 23 H19A 2 0.143437 0.058392 -0.252677 11.00000 -1.20000 H19B 2 0.211427 0.122888 -0.192879 11.00000 -1.20000 AFIX 0 C20B 1 0.191007 0.045105 -0.172104 11.00000 0.03759 0.04424 = 0.02991 0.02049 0.01955 0.02230 C19A 1 0.797935 0.030174 -0.266355 11.00000 0.03543 0.05362 = 0.03088 0.01157 0.01759 0.01205 AFIX 23 H19C 2 0.772527 0.007559 -0.315077 11.00000 -1.20000 H19D 2 0.819023 0.000468 -0.253046 11.00000 -1.20000 AFIX 0 rem restraints SADI 0.01 C19A C20A C19A C20G SIMU 0.01 C20A > F5G PART 1 C20A 1 0.862004 0.092423 -0.244493 21.00000 0.03341 0.06465 = 0.02598 0.01643 0.01539 0.00893 C21A 1 0.849833 0.143759 -0.254664 21.00000 0.04224 0.07103 = 0.03367 0.02382 0.01760 0.00905 C22A 1 0.909332 0.197549 -0.239980 21.00000 0.06191 0.07738 = 0.03825 0.02851 0.01875 -0.00231 C23A 1 0.983361 0.201302 -0.211818 21.00000 0.05336 0.08568 = 0.04434 0.01999 0.02132 -0.01126 C24A 1 0.997277 0.152422 -0.198645 21.00000 0.04045 0.08259 = 0.04060 0.01101 0.02418 0.00364 C25A 1 0.937671 0.100500 -0.214519 21.00000 0.03415 0.07248 = 0.03114 0.01141 0.02185 0.01453 F1A 4 0.779173 0.141054 -0.280663 21.00000 0.06000 0.07961 = 0.05076 0.04475 0.02029 0.02138 F2A 4 0.894920 0.246764 -0.251488 21.00000 0.10329 0.09009 = 0.08419 0.06051 0.02345 -0.00516 F3A 4 1.039890 0.255276 -0.197377 21.00000 0.07372 0.11040 = 0.07578 0.02826 0.02892 -0.03094 F4A 4 1.068353 0.157888 -0.171527 21.00000 0.03346 0.10918 = 0.05636 -0.00337 0.01781 -0.00267 F5A 4 0.953845 0.052455 -0.201011 21.00000 0.03515 0.07755 = 0.04602 0.00822 0.01623 0.02230 PART 2 SAME C20A > F5A C20G 1 0.873485 0.084415 -0.234834 -21.00000 0.03597 0.06896 = 0.02900 0.01594 0.02211 0.01231 C21G 1 0.871403 0.131977 -0.252919 -21.00000 0.04219 0.07378 = 0.03005 0.02311 0.02455 0.00605 C22G 1 0.939561 0.182406 -0.231686 -21.00000 0.04988 0.07980 = 0.04053 0.02174 0.01936 0.00139 C23G 1 1.006748 0.177140 -0.200145 -21.00000 0.04587 0.08331 = 0.04249 0.01446 0.02241 0.00154 C24G 1 1.008983 0.128719 -0.182184 -21.00000 0.03803 0.07998 = 0.03947 0.01049 0.02490 0.00683 C25G 1 0.941451 0.080538 -0.203154 -21.00000 0.03419 0.07367 = 0.03449 0.01139 0.02291 0.01143 F1G 4 0.804636 0.134384 -0.281144 -21.00000 0.05705 0.07374 = 0.04051 0.03367 0.01938 0.00791 F2G 4 0.937594 0.229285 -0.250522 -21.00000 0.08416 0.09008 = 0.06269 0.03569 0.02137 -0.00800 F3G 4 1.074257 0.225899 -0.180615 -21.00000 0.06810 0.09582 = 0.06199 0.02037 0.02840 -0.00976 F4G 4 1.074782 0.123753 -0.154110 -21.00000 0.04267 0.09896 = 0.06567 -0.00481 0.02795 0.00384 F5G 4 0.945393 0.030531 -0.187008 -21.00000 0.03293 0.07071 = 0.05768 0.01186 0.02560 0.00497 PART 0 C21B 1 0.252775 0.061897 -0.116472 11.00000 0.03747 0.03829 = 0.03456 0.01645 0.01653 0.01711 C22B 1 0.248951 0.036419 -0.073437 11.00000 0.04947 0.04930 = 0.02506 0.01465 0.01273 0.03040 C23B 1 0.181189 -0.006228 -0.085594 11.00000 0.06168 0.04473 = 0.03176 0.02363 0.02441 0.02856 C24B 1 0.118569 -0.025510 -0.141100 11.00000 0.04733 0.04506 = 0.03753 0.01955 0.02458 0.01678 C25B 1 0.124027 0.000628 -0.183381 11.00000 0.03842 0.04936 = 0.02592 0.01905 0.01509 0.01948 N1B 3 0.579578 0.103862 -0.249122 11.00000 0.02872 0.04351 = 0.03053 0.02271 0.01321 0.01860 N1A 3 0.452778 0.111463 -0.182250 11.00000 0.02935 0.06086 = 0.02969 0.01795 0.01588 0.02552 N2B 3 0.411082 0.023584 -0.362602 11.00000 0.02499 0.04329 = 0.03016 0.02111 0.01449 0.01814 N2A 3 0.561034 0.036443 -0.136044 11.00000 0.03287 0.05843 = 0.03108 0.02840 0.01615 0.01963 N3A 3 0.536338 -0.065440 -0.255353 11.00000 0.03037 0.04428 = 0.04330 0.03072 0.02098 0.01869 N3B 3 0.363665 -0.063927 -0.317512 11.00000 0.02780 0.04850 = 0.04287 0.02584 0.01896 0.01933 N4B 3 0.305009 0.060730 -0.316844 11.00000 0.02316 0.03731 = 0.02848 0.01816 0.01188 0.01562 N4A 3 0.693565 0.063061 -0.160606 11.00000 0.02864 0.04163 = 0.02763 0.02206 0.01170 0.01726 N5B 3 0.245506 0.056882 -0.248346 11.00000 0.02852 0.04145 = 0.02825 0.02045 0.01356 0.01780 AFIX 43 H5B 2 0.279362 0.043128 -0.230260 11.00000 -1.20000 AFIX 0 N5A 3 0.742434 0.041600 -0.239204 11.00000 0.02690 0.05227 = 0.02907 0.01985 0.01365 0.01426 AFIX 43 H5A 2 0.699800 0.040389 -0.264915 11.00000 -1.20000 AFIX 0 F1B 4 0.320035 0.104271 -0.103655 11.00000 0.03638 0.05247 = 0.04265 0.01856 0.01200 0.01549 F2B 4 0.310651 0.054894 -0.019676 11.00000 0.05914 0.07378 = 0.03103 0.02285 0.00837 0.03851 F3B 4 0.176647 -0.030254 -0.043994 11.00000 0.09026 0.06917 = 0.05026 0.04585 0.04177 0.04502 F4B 4 0.053447 -0.069294 -0.154739 11.00000 0.05801 0.05940 = 0.04560 0.02376 0.02842 0.00556 F5B 4 0.061321 -0.018928 -0.236591 11.00000 0.03545 0.07026 = 0.03162 0.02507 0.01022 0.01299 rem Cu3-Cu4 dimer CU3 5 0.164982 0.289604 0.193708 11.00000 0.03735 0.03502 = 0.02683 0.01314 0.01320 0.01198 CU4 5 0.327021 0.292286 0.201262 11.00000 0.03485 0.02489 = 0.02710 0.00922 0.01069 0.00626 C1C 1 0.348074 0.397098 0.169865 11.00000 0.04776 0.04233 = 0.05450 0.02778 0.02931 0.01553 AFIX 43 H1C 2 0.349961 0.364047 0.132760 11.00000 -1.20000 AFIX 0 C1D 1 0.143304 0.338668 0.101386 11.00000 0.05554 0.07428 = 0.05489 0.04370 0.03166 0.03545 AFIX 43 H1D 2 0.138155 0.371879 0.136158 11.00000 -1.20000 AFIX 0 C2C 1 0.360745 0.459814 0.175086 11.00000 0.05965 0.06263 = 0.09873 0.05958 0.04942 0.03001 AFIX 43 H2C 2 0.369988 0.469264 0.142147 11.00000 -1.20000 AFIX 0 C2D 1 0.133607 0.343928 0.044609 11.00000 0.07519 0.10510 = 0.08447 0.07128 0.04459 0.05067 AFIX 43 H2D 2 0.122603 0.379917 0.040499 11.00000 -1.20000 AFIX 0 C3C 1 0.359346 0.507990 0.230290 11.00000 0.05867 0.04638 = 0.12456 0.05199 0.05525 0.02565 AFIX 43 H3C 2 0.370022 0.551856 0.236747 11.00000 -1.20000 AFIX 0 C3D 1 0.140334 0.295250 -0.006483 11.00000 0.06561 0.16592 = 0.06399 0.08264 0.03874 0.06322 AFIX 43 H3D 2 0.133221 0.296790 -0.046771 11.00000 -1.20000 AFIX 0 C4D 1 0.157137 0.245713 0.002001 11.00000 0.04018 0.10466 = 0.03373 0.03002 0.01715 0.03106 AFIX 43 H4D 2 0.162244 0.212389 -0.032707 11.00000 -1.20000 AFIX 0 C4C 1 0.342427 0.491933 0.275619 11.00000 0.04614 0.03113 = 0.09935 0.02428 0.04239 0.01472 AFIX 43 H4C 2 0.340405 0.524436 0.313030 11.00000 -1.20000 AFIX 0 C5D 1 0.167222 0.242162 0.060525 11.00000 0.02506 0.06276 = 0.02742 0.01415 0.00946 0.01046 C5C 1 0.328266 0.427584 0.266242 11.00000 0.03726 0.02789 = 0.04931 0.01271 0.02140 0.00769 C6D 1 0.185082 0.187314 0.069526 11.00000 0.03042 0.04655 = 0.02338 -0.00065 0.00830 0.00243 AFIX 23 H6D1 2 0.165446 0.148343 0.025756 11.00000 -1.20000 H6D2 2 0.158787 0.175730 0.095372 11.00000 -1.20000 AFIX 0 C6C 1 0.310242 0.408911 0.313880 11.00000 0.03896 0.03169 = 0.03699 0.00167 0.01225 0.00140 AFIX 23 H6C1 2 0.330801 0.448649 0.357189 11.00000 -1.20000 H6C2 2 0.335154 0.377903 0.319374 11.00000 -1.20000 AFIX 0 C7D 1 0.278989 0.148491 0.117325 11.00000 0.04381 0.02820 = 0.04058 0.00409 0.01874 0.00838 AFIX 23 H7D1 2 0.321052 0.138717 0.106144 11.00000 -1.20000 H7D2 2 0.233030 0.108610 0.088292 11.00000 -1.20000 AFIX 0 C7C 1 0.213455 0.352438 0.338153 11.00000 0.05436 0.04025 = 0.02805 0.00463 0.01603 0.00285 AFIX 23 H7C1 2 0.171913 0.364506 0.348479 11.00000 -1.20000 H7C2 2 0.258917 0.374667 0.379978 11.00000 -1.20000 AFIX 0 C8D 1 0.296430 0.163284 0.188265 11.00000 0.02745 0.02979 = 0.04945 0.01822 0.01751 0.01095 C8C 1 0.192756 0.278668 0.311602 11.00000 0.02594 0.04340 = 0.03001 0.01447 0.01009 0.00460 C9D 1 0.292285 0.111763 0.204386 11.00000 0.03877 0.03005 = 0.07123 0.02366 0.02428 0.01174 AFIX 43 H9D 2 0.275200 0.067620 0.170922 11.00000 -1.20000 AFIX 0 C9C 1 0.196328 0.251564 0.354111 11.00000 0.03687 0.07064 = 0.03338 0.02697 0.01265 0.00954 AFIX 43 H9C 2 0.216995 0.279305 0.400385 11.00000 -1.20000 AFIX 0 C10D 1 0.313360 0.126103 0.269487 11.00000 0.04520 0.04554 = 0.08023 0.04356 0.02886 0.02042 AFIX 43 H10D 2 0.311246 0.092053 0.281810 11.00000 -1.20000 AFIX 0 C10C 1 0.169987 0.184703 0.329225 11.00000 0.03352 0.07074 = 0.06052 0.04640 0.02055 0.01457 AFIX 43 H10C 2 0.171486 0.165444 0.357788 11.00000 -1.20000 AFIX 0 C11C 1 0.141164 0.145703 0.261779 11.00000 0.03436 0.04203 = 0.06650 0.03107 0.02285 0.01252 AFIX 43 H11C 2 0.122850 0.099123 0.243262 11.00000 -1.20000 AFIX 0 C11D 1 0.337778 0.191163 0.316905 11.00000 0.03609 0.05658 = 0.05329 0.03644 0.01468 0.01758 AFIX 43 H11D 2 0.352160 0.202158 0.362155 11.00000 -1.20000 AFIX 0 C12C 1 0.139296 0.175122 0.221741 11.00000 0.03177 0.03709 = 0.04063 0.01656 0.01399 0.00833 AFIX 43 H12C 2 0.118948 0.147883 0.175390 11.00000 -1.20000 AFIX 0 C12D 1 0.340963 0.239409 0.297887 11.00000 0.02807 0.03950 = 0.03735 0.01814 0.00893 0.00854 AFIX 43 H12D 2 0.358338 0.283836 0.330818 11.00000 -1.20000 AFIX 0 C13D 1 0.308080 0.213150 0.063357 11.00000 0.03034 0.04308 = 0.02566 0.00509 0.00921 0.00797 AFIX 23 H13E 2 0.295024 0.245556 0.049642 11.00000 -1.20000 H13F 2 0.292581 0.171212 0.023107 11.00000 -1.20000 AFIX 0 C13C 1 0.190494 0.426127 0.292428 11.00000 0.05199 0.03030 = 0.05803 0.01104 0.03305 0.01350 AFIX 23 H13G 2 0.207690 0.448554 0.268669 11.00000 -1.20000 H13H 2 0.205292 0.459903 0.338277 11.00000 -1.20000 AFIX 0 C14D 1 0.392874 0.238051 0.102549 11.00000 0.03147 0.03608 = 0.03386 0.01322 0.01217 0.00850 C14C 1 0.105402 0.393456 0.259453 11.00000 0.05304 0.04019 = 0.05388 0.02069 0.03160 0.01765 C15D 1 0.440162 0.218770 0.072708 11.00000 0.04129 0.04683 = 0.03582 0.01000 0.01907 0.00969 AFIX 43 H15D 2 0.421212 0.188726 0.027116 11.00000 -1.20000 AFIX 0 C15C 1 0.058978 0.427293 0.276658 11.00000 0.05635 0.04408 = 0.07744 0.01391 0.03933 0.02019 AFIX 43 H15C 2 0.079097 0.471071 0.311481 11.00000 -1.20000 AFIX 0 C16D 1 0.517406 0.245613 0.112850 11.00000 0.04073 0.05367 = 0.04335 0.01700 0.02284 0.01682 AFIX 43 H16D 2 0.551858 0.233346 0.094382 11.00000 -1.20000 AFIX 0 C16C 1 -0.019157 0.393972 0.240308 11.00000 0.05160 0.06004 = 0.07159 0.02053 0.03523 0.02624 AFIX 43 H16C 2 -0.052800 0.416264 0.248647 11.00000 -1.20000 AFIX 0 C17D 1 0.544130 0.289755 0.179038 11.00000 0.03266 0.04149 = 0.04413 0.01620 0.01198 0.00931 AFIX 43 H17D 2 0.596509 0.308582 0.206310 11.00000 -1.20000 AFIX 0 C17C 1 -0.046615 0.330647 0.193738 11.00000 0.04412 0.05380 = 0.05150 0.02366 0.02555 0.01834 AFIX 43 H17C 2 -0.099436 0.307619 0.170062 11.00000 -1.20000 AFIX 0 C18D 1 0.491039 0.305806 0.204573 11.00000 0.03339 0.03077 = 0.03197 0.01493 0.01200 0.00806 C18C 1 0.003874 0.299486 0.180894 11.00000 0.03824 0.04486 = 0.03493 0.01972 0.01800 0.01611 C19D 1 0.586251 0.394858 0.314224 11.00000 0.03156 0.04252 = 0.03429 0.01144 0.00296 0.00453 AFIX 23 H19E 2 0.624382 0.374193 0.309679 11.00000 -1.20000 H19F 2 0.590925 0.410969 0.360325 11.00000 -1.20000 AFIX 0 C19C 1 -0.092967 0.196008 0.086604 11.00000 0.03472 0.04311 = 0.03940 0.01781 0.01254 0.01058 AFIX 23 H19G 2 -0.130012 0.198071 0.106987 11.00000 -1.20000 H19H 2 -0.097223 0.149500 0.064791 11.00000 -1.20000 AFIX 0 C20C 1 -0.112701 0.219389 0.034327 11.00000 0.03368 0.04229 = 0.03507 0.01600 0.01247 0.01218 C20D 1 0.602424 0.452954 0.300069 11.00000 0.02739 0.03177 = 0.03437 0.00176 0.00447 0.00347 C21D 1 0.560618 0.493274 0.307860 11.00000 0.03242 0.03259 = 0.04223 0.00132 0.01508 0.00439 C21C 1 -0.174565 0.236470 0.018530 11.00000 0.03815 0.04622 = 0.04014 0.01555 0.01727 0.01444 C22C 1 -0.193118 0.254824 -0.031032 11.00000 0.04037 0.05769 = 0.04459 0.01883 0.00644 0.01969 C22D 1 0.574357 0.546893 0.296371 11.00000 0.03907 0.03031 = 0.06634 0.00938 0.01313 0.00927 C23D 1 0.630974 0.562206 0.277162 11.00000 0.04695 0.03769 = 0.06669 0.01817 0.01215 -0.00078 C23C 1 -0.149002 0.255714 -0.065860 11.00000 0.05382 0.07065 = 0.03809 0.02667 0.00961 0.02207 C24D 1 0.673473 0.523704 0.268988 11.00000 0.03469 0.04408 = 0.05179 0.00861 0.01822 -0.00595 C24C 1 -0.085540 0.238564 -0.050780 11.00000 0.04752 0.07359 = 0.03565 0.02147 0.01874 0.01874 C25D 1 0.658460 0.469381 0.279459 11.00000 0.03024 0.03827 = 0.03998 0.00423 0.00712 0.00516 C25C 1 -0.068979 0.220417 -0.001375 11.00000 0.03842 0.04996 = 0.03799 0.01738 0.01426 0.02065 N1D 3 0.159615 0.289500 0.110847 11.00000 0.03646 0.05381 = 0.03162 0.02246 0.01606 0.01818 N1C 3 0.333344 0.380690 0.214294 11.00000 0.03181 0.02875 = 0.04522 0.01758 0.01612 0.00945 N2D 3 0.267326 0.202845 0.103666 11.00000 0.03211 0.03586 = 0.02889 0.00776 0.01179 0.00688 N2C 3 0.228348 0.377912 0.293249 11.00000 0.04128 0.02949 = 0.03827 0.00989 0.02227 0.00472 N3D 3 0.320208 0.226200 0.233646 11.00000 0.02783 0.03023 = 0.03619 0.01437 0.01175 0.00799 N3C 3 0.165255 0.241360 0.245573 11.00000 0.03130 0.03490 = 0.02723 0.01391 0.01217 0.00746 N4D 3 0.417039 0.280543 0.166675 11.00000 0.02956 0.02940 = 0.02940 0.01058 0.00955 0.00860 N4C 3 0.078961 0.330713 0.212693 11.00000 0.03784 0.03883 = 0.03773 0.01570 0.02138 0.01649 N5D 3 0.511559 0.345689 0.270220 11.00000 0.03273 0.03256 = 0.03107 0.00987 0.00881 0.00470 AFIX 43 H5D 2 0.477535 0.341286 0.286716 11.00000 -1.20000 AFIX 0 N5C 3 -0.017885 0.234719 0.137871 11.00000 0.03770 0.04453 = 0.03592 0.01716 0.01098 0.01905 AFIX 43 H5C 2 0.015423 0.215342 0.141390 11.00000 -1.20000 AFIX 0 F1D 4 0.505278 0.480688 0.328565 11.00000 0.04251 0.03980 = 0.06093 0.00736 0.02608 0.00888 F1C 4 -0.220718 0.234397 0.049216 11.00000 0.03997 0.06609 = 0.05552 0.02623 0.02473 0.02541 F2C 4 -0.254499 0.271494 -0.044692 11.00000 0.05033 0.08406 = 0.06623 0.03630 0.01301 0.03541 F2D 4 0.532605 0.585555 0.306874 11.00000 0.06105 0.03365 = 0.12140 0.02227 0.03447 0.01824 F3D 4 0.645382 0.614649 0.267230 11.00000 0.06745 0.04637 = 0.10787 0.03859 0.02610 -0.00051 F3C 4 -0.166006 0.272516 -0.113456 11.00000 0.07414 0.12132 = 0.05338 0.05464 0.01473 0.03543 F4D 4 0.729426 0.538460 0.249258 11.00000 0.05138 0.06350 = 0.07237 0.01906 0.03229 -0.00429 F4C 4 -0.043063 0.238363 -0.085070 11.00000 0.06923 0.13385 = 0.04651 0.04686 0.03390 0.04138 F5C 4 -0.009566 0.201212 0.009788 11.00000 0.04261 0.07939 = 0.04652 0.02571 0.02114 0.02991 F5D 4 0.703647 0.434010 0.272035 11.00000 0.03586 0.04923 = 0.06934 0.01206 0.02103 0.01256 rem Cu5-Cu6 dimer CU5 5 0.082399 0.276971 -0.474054 11.00000 0.03032 0.02446 = 0.02948 0.01446 0.01133 0.00880 CU6 5 -0.075076 0.257069 -0.454605 11.00000 0.03353 0.02602 = 0.03418 0.01195 0.01281 0.00942 C1E 1 0.010343 0.328099 -0.316620 11.00000 0.04462 0.03632 = 0.03852 0.01195 0.02143 0.01075 AFIX 43 H1E 2 -0.018176 0.287625 -0.320968 11.00000 -1.20000 AFIX 0 C2E 1 0.061089 0.376600 -0.254129 11.00000 0.05663 0.04732 = 0.03550 0.00799 0.02025 0.00971 AFIX 43 H2E 2 0.068639 0.368770 -0.217085 11.00000 -1.20000 AFIX 0 C3E 1 0.100533 0.436738 -0.246934 11.00000 0.04657 0.04507 = 0.04371 -0.00094 0.01805 0.00197 AFIX 43 H3E 2 0.134472 0.471589 -0.204612 11.00000 -1.20000 AFIX 0 C4E 1 0.089557 0.444973 -0.302343 11.00000 0.04204 0.02983 = 0.05763 0.00831 0.02485 0.00704 AFIX 43 H4E 2 0.115553 0.485981 -0.298535 11.00000 -1.20000 AFIX 0 C5E 1 0.039894 0.392676 -0.364463 11.00000 0.03614 0.02640 = 0.05213 0.01340 0.02382 0.01430 C6E 1 0.028019 0.399461 -0.426187 11.00000 0.03542 0.02754 = 0.05486 0.01807 0.01916 0.01409 AFIX 23 H6E1 2 -0.025163 0.373797 -0.457700 11.00000 -1.20000 H6E2 2 0.037494 0.446221 -0.415162 11.00000 -1.20000 AFIX 0 C7E 1 0.053825 0.373066 -0.524777 11.00000 0.04446 0.03233 = 0.04698 0.02699 0.01574 0.01315 AFIX 23 H7E1 2 0.092730 0.408105 -0.523682 11.00000 -1.20000 H7E2 2 0.006665 0.382576 -0.533962 11.00000 -1.20000 AFIX 0 C8E 1 0.040620 0.308543 -0.580477 11.00000 0.02670 0.04156 = 0.04145 0.02776 0.01630 0.01220 C9E 1 0.025104 0.303145 -0.642979 11.00000 0.03438 0.05379 = 0.05558 0.03983 0.01998 0.01608 AFIX 43 H9E 2 0.026386 0.340561 -0.649738 11.00000 -1.20000 AFIX 0 C10E 1 0.007578 0.241976 -0.695818 11.00000 0.04078 0.06802 = 0.04151 0.03225 0.02067 0.01531 AFIX 43 H10E 2 -0.003695 0.237024 -0.739093 11.00000 -1.20000 AFIX 0 C11E 1 0.006950 0.189042 -0.684001 11.00000 0.03830 0.05185 = 0.03208 0.01629 0.01598 0.01086 AFIX 43 H11E 2 -0.005119 0.146757 -0.718963 11.00000 -1.20000 AFIX 0 C12E 1 0.024408 0.198820 -0.619620 11.00000 0.03109 0.03657 = 0.03662 0.01850 0.01473 0.00974 AFIX 43 H12E 2 0.024735 0.162298 -0.611570 11.00000 -1.20000 AFIX 0 C13E 1 0.158164 0.421665 -0.418015 11.00000 0.03439 0.02271 = 0.04415 0.01250 0.01303 0.00366 AFIX 23 H13I 2 0.171459 0.430509 -0.371650 11.00000 -1.20000 H13J 2 0.163810 0.464026 -0.419067 11.00000 -1.20000 AFIX 0 C14E 1 0.211341 0.393414 -0.442801 11.00000 0.03233 0.02589 = 0.03053 0.01157 0.01120 0.00640 C15E 1 0.271273 0.431286 -0.447262 11.00000 0.03656 0.02872 = 0.03702 0.01546 0.01252 0.00687 AFIX 43 H15E 2 0.277093 0.475088 -0.439499 11.00000 -1.20000 AFIX 0 C16E 1 0.322639 0.403395 -0.463415 11.00000 0.03075 0.03782 = 0.03570 0.01965 0.01151 0.00205 AFIX 43 H16E 2 0.364879 0.428561 -0.465925 11.00000 -1.20000 AFIX 0 C17E 1 0.312612 0.339528 -0.475787 11.00000 0.02803 0.03501 = 0.03460 0.01477 0.01336 0.00895 AFIX 43 H17E 2 0.348793 0.320749 -0.484629 11.00000 -1.20000 AFIX 0 C18E 1 0.247794 0.302935 -0.475017 11.00000 0.03012 0.03218 = 0.02500 0.01460 0.01008 0.00887 C19E 1 0.283017 0.204844 -0.494055 11.00000 0.03815 0.03123 = 0.04486 0.01663 0.02162 0.01596 AFIX 23 H19I 2 0.310610 0.213686 -0.520215 11.00000 -1.20000 H19J 2 0.256910 0.156674 -0.514734 11.00000 -1.20000 AFIX 0 rem constraints EADP C20E C20H EXYZ C20E C20H rem restraints SADI 0.01 C19E C20E C19E C20H SIMU 0.01 C20E > F5H PART 1 SAME C20A > F5A C20E 1 0.339188 0.229137 -0.423973 81.00000 0.04011 0.03068 = 0.04753 0.01489 0.01924 0.02039 C21E 1 0.324347 0.229349 -0.372390 81.00000 0.04605 0.03759 = 0.04797 0.01509 0.01285 0.02324 C22E 1 0.383460 0.252850 -0.310639 81.00000 0.05279 0.04063 = 0.05140 0.01720 0.01483 0.02553 C23E 1 0.456678 0.281273 -0.300907 81.00000 0.05078 0.04279 = 0.06059 0.01702 0.00894 0.02489 C24E 1 0.473900 0.281323 -0.352295 81.00000 0.04871 0.03701 = 0.06415 0.01982 0.01161 0.02253 C25E 1 0.415185 0.256749 -0.412245 81.00000 0.04455 0.03252 = 0.05875 0.01682 0.01410 0.02008 F1E 4 0.253808 0.202892 -0.382067 81.00000 0.06500 0.04527 = 0.03423 0.01925 0.01435 0.03300 F2E 4 0.361596 0.248627 -0.263267 81.00000 0.08414 0.06208 = 0.05031 0.02389 0.01511 0.03540 F3E 4 0.513593 0.303260 -0.239872 81.00000 0.08253 0.06677 = 0.06291 -0.00270 -0.00865 0.03350 F4E 4 0.546153 0.309219 -0.340245 81.00000 0.06021 0.06086 = 0.08317 0.01655 -0.00340 0.02416 F5E 4 0.437948 0.259902 -0.460540 81.00000 0.03933 0.02772 = 0.06064 0.00631 0.01705 0.01255 PART 2 SAME C20H > F5H C20H 1 0.339188 0.229137 -0.423973 -81.00000 0.04011 0.03068 = 0.04753 0.01489 0.01924 0.02039 C21H 1 0.309973 0.217692 -0.379752 -81.00000 0.04230 0.03261 = 0.04310 0.01836 0.01696 0.02177 C22H 1 0.354606 0.234190 -0.316954 -81.00000 0.05279 0.03996 = 0.04679 0.01991 0.01589 0.02151 C23H 1 0.433143 0.265468 -0.294842 -81.00000 0.05447 0.03839 = 0.05830 0.02037 0.00680 0.02360 C24H 1 0.462135 0.278598 -0.335512 -81.00000 0.04496 0.03723 = 0.06759 0.02268 0.01023 0.01934 C25H 1 0.415628 0.260328 -0.399543 -81.00000 0.04442 0.03008 = 0.06453 0.01965 0.01767 0.01809 F1H 4 0.234983 0.190232 -0.400420 -81.00000 0.04282 0.04380 = 0.04080 0.02493 0.02242 0.01984 F2H 4 0.327052 0.222461 -0.276046 -81.00000 0.08128 0.06844 = 0.04260 0.03079 0.02317 0.03772 F3H 4 0.478024 0.281756 -0.234092 -81.00000 0.07549 0.06621 = 0.06365 0.02097 -0.01072 0.02790 F4H 4 0.535640 0.308489 -0.315500 -81.00000 0.03990 0.05641 = 0.11199 0.03895 -0.00033 0.01557 F5H 4 0.444491 0.274138 -0.438989 -81.00000 0.03461 0.03810 = 0.08798 0.02939 0.02785 0.01492 PART 0 N1E 3 -0.000899 0.334939 -0.371409 11.00000 0.03476 0.03055 = 0.04003 0.01290 0.01939 0.01394 N2E 3 0.078221 0.376277 -0.458394 11.00000 0.03078 0.02276 = 0.04181 0.01492 0.01383 0.00813 N3E 3 0.040805 0.257177 -0.568311 11.00000 0.02548 0.03297 = 0.03122 0.01736 0.01117 0.00847 N4E 3 0.199337 0.330275 -0.456911 11.00000 0.02753 0.02611 = 0.03032 0.01359 0.01076 0.00680 N5E 3 0.227467 0.236449 -0.495594 11.00000 0.02762 0.03054 = 0.04323 0.01916 0.01732 0.01341 AFIX 43 H5E 2 0.179736 0.212528 -0.510014 11.00000 -1.20000 AFIX 0 C1F 1 0.160101 0.294052 -0.346610 11.00000 0.03029 0.02621 = 0.02916 0.01053 0.01095 0.00608 AFIX 43 H1F 2 0.188169 0.334353 -0.342876 11.00000 -1.20000 AFIX 0 C2F 1 0.181741 0.282730 -0.292341 11.00000 0.03328 0.03802 = 0.03073 0.01430 0.01086 0.01099 AFIX 43 H2F 2 0.222860 0.314956 -0.252340 11.00000 -1.20000 AFIX 0 C3F 1 0.142573 0.224211 -0.297763 11.00000 0.03508 0.04676 = 0.03451 0.02372 0.01440 0.01948 AFIX 43 H3F 2 0.156371 0.214802 -0.261758 11.00000 -1.20000 AFIX 0 C4F 1 0.082250 0.178832 -0.356930 11.00000 0.03595 0.03344 = 0.03581 0.02174 0.01784 0.01507 AFIX 43 H4F 2 0.054506 0.137791 -0.361856 11.00000 -1.20000 AFIX 0 C5F 1 0.062663 0.193680 -0.408828 11.00000 0.02592 0.02560 = 0.03062 0.01297 0.01501 0.01037 C6F 1 -0.003324 0.145591 -0.473564 11.00000 0.03496 0.02198 = 0.03075 0.01185 0.01579 0.00891 AFIX 23 H6F1 2 0.007613 0.149859 -0.509950 11.00000 -1.20000 H6F2 2 -0.009314 0.100237 -0.480606 11.00000 -1.20000 AFIX 0 C7F 1 -0.133033 0.116495 -0.543911 11.00000 0.03283 0.02493 = 0.02822 0.01031 0.01015 -0.00064 AFIX 23 H7F1 2 -0.183040 0.102992 -0.542461 11.00000 -1.20000 H7F2 2 -0.122925 0.076091 -0.565784 11.00000 -1.20000 AFIX 0 C8F 1 -0.135292 0.152296 -0.584074 11.00000 0.02589 0.03340 = 0.02822 0.01524 0.00941 0.00455 C9F 1 -0.158675 0.117509 -0.652920 11.00000 0.02912 0.03941 = 0.03015 0.01283 0.00859 0.00605 AFIX 43 H9F 2 -0.168049 0.071660 -0.673916 11.00000 -1.20000 AFIX 0 C10F 1 -0.167772 0.150786 -0.689396 11.00000 0.03484 0.06321 = 0.03327 0.02787 0.01049 0.01448 AFIX 43 H10F 2 -0.183964 0.128201 -0.735926 11.00000 -1.20000 AFIX 0 C11F 1 -0.152936 0.217683 -0.657150 11.00000 0.02881 0.06273 = 0.05013 0.04124 0.01026 0.01141 AFIX 43 H11F 2 -0.158974 0.241715 -0.681234 11.00000 -1.20000 AFIX 0 C12F 1 -0.129178 0.249042 -0.589310 11.00000 0.02627 0.04276 = 0.05103 0.02838 0.01133 0.01064 AFIX 43 H12F 2 -0.118676 0.295034 -0.567371 11.00000 -1.20000 AFIX 0 C13F 1 -0.102469 0.137536 -0.432266 11.00000 0.03256 0.03455 = 0.03055 0.01740 0.01361 0.00999 AFIX 23 H13K 2 -0.060497 0.156681 -0.388559 11.00000 -1.20000 H13L 2 -0.120366 0.089061 -0.450882 11.00000 -1.20000 AFIX 0 C14F 1 -0.165907 0.161202 -0.424197 11.00000 0.02643 0.03801 = 0.02506 0.01527 0.00963 0.00568 C15F 1 -0.224558 0.123986 -0.416951 11.00000 0.03301 0.04408 = 0.03093 0.02102 0.01234 0.00416 AFIX 43 H15F 2 -0.228323 0.081516 -0.421134 11.00000 -1.20000 AFIX 0 C16F 1 -0.277516 0.151722 -0.403295 11.00000 0.03432 0.06407 = 0.04330 0.03339 0.01911 0.01298 AFIX 43 H16F 2 -0.318458 0.127769 -0.398376 11.00000 -1.20000 AFIX 0 C17F 1 -0.270613 0.213843 -0.396911 11.00000 0.03598 0.06312 = 0.05377 0.03447 0.02448 0.02215 AFIX 43 H17F 2 -0.305421 0.233533 -0.386077 11.00000 -1.20000 AFIX 0 C18F 1 -0.210861 0.247395 -0.406804 11.00000 0.03818 0.05325 = 0.05053 0.02881 0.02368 0.02260 N5F 3 -0.202966 0.306445 -0.405221 11.00000 0.05790 0.05938 = 0.09336 0.04998 0.04727 0.03475 AFIX 43 H5F 2 -0.173436 0.319946 -0.422522 11.00000 -1.20000 AFIX 0 rem restraints SADI 0.01 N5F C19F N5F C19I SIMU 0.01 C19F > F5I PART 1 SAME C19A > F5A C19F 1 -0.241324 0.349767 -0.375934 91.00000 0.08777 0.06850 = 0.13141 0.06293 0.07285 0.05260 AFIX 23 H19K 2 -0.243064 0.381322 -0.393859 91.00000 -1.20000 H19L 2 -0.293794 0.322897 -0.387936 91.00000 -1.20000 AFIX 0 C20F 1 -0.201358 0.385956 -0.303868 91.00000 0.09866 0.07022 = 0.13078 0.04728 0.08121 0.05594 C21F 1 -0.238409 0.390456 -0.263444 91.00000 0.11611 0.07959 = 0.14190 0.04719 0.08537 0.05631 C22F 1 -0.199457 0.430988 -0.195113 91.00000 0.13459 0.08473 = 0.13279 0.04081 0.09254 0.05519 C23F 1 -0.126624 0.472375 -0.170014 91.00000 0.13956 0.09266 = 0.13031 0.03123 0.06914 0.05609 C24F 1 -0.086240 0.469595 -0.208663 91.00000 0.11872 0.07939 = 0.12452 0.02617 0.06710 0.05660 C25F 1 -0.126243 0.427889 -0.275105 91.00000 0.11054 0.07345 = 0.12744 0.03585 0.07085 0.05252 F1F 4 -0.311450 0.356686 -0.291407 91.00000 0.14020 0.08800 = 0.18814 0.06989 0.09250 0.04824 F2F 4 -0.239920 0.433421 -0.157782 91.00000 0.19287 0.13775 = 0.14631 0.05448 0.10778 0.07661 F3F 4 -0.090574 0.517067 -0.103349 91.00000 0.20820 0.19909 = 0.12210 0.03127 0.05109 0.14981 F4F 4 -0.013847 0.506799 -0.180844 91.00000 0.15167 0.10027 = 0.12867 -0.00572 0.02936 0.06681 F5F 4 -0.087151 0.427759 -0.314674 91.00000 0.11246 0.08475 = 0.14209 0.03511 0.06521 0.03858 PART 2 SAME C19F > F5F C19I 1 -0.232045 0.353877 -0.367142 -91.00000 0.07622 0.06582 = 0.13139 0.06299 0.07499 0.05448 AFIX 23 H19M 2 -0.221292 0.392580 -0.374970 -91.00000 -1.20000 H19N 2 -0.287506 0.332967 -0.384797 -91.00000 -1.20000 AFIX 0 C20I 1 -0.201294 0.377248 -0.295342 -91.00000 0.09717 0.06873 = 0.13196 0.04372 0.08328 0.05563 C21I 1 -0.245367 0.368360 -0.262901 -91.00000 0.11624 0.07376 = 0.13963 0.04673 0.09166 0.04566 C22I 1 -0.211574 0.385650 -0.194947 -91.00000 0.13879 0.08813 = 0.13433 0.03413 0.09967 0.03713 C23I 1 -0.133439 0.408015 -0.162380 -91.00000 0.14458 0.09568 = 0.12371 0.02864 0.08902 0.02896 C24I 1 -0.087374 0.419209 -0.193765 -91.00000 0.12509 0.08560 = 0.12370 0.02498 0.07702 0.04241 C25I 1 -0.122753 0.403202 -0.259486 -91.00000 0.10923 0.07295 = 0.12434 0.03016 0.07682 0.04814 F1I 4 -0.320637 0.342192 -0.295372 -91.00000 0.10278 0.08438 = 0.19295 0.07649 0.12995 0.04738 F2I 4 -0.264496 0.376679 -0.170426 -91.00000 0.21433 0.09098 = 0.15539 0.00808 0.13631 -0.00443 F3I 4 -0.098261 0.419860 -0.096658 -91.00000 0.28001 0.16287 = 0.09839 -0.03369 0.10562 -0.06341 F4I 4 -0.011739 0.441216 -0.161848 -91.00000 0.13669 0.09440 = 0.11341 -0.00819 0.04428 0.01736 F5I 4 -0.076806 0.416814 -0.290277 -91.00000 0.06661 0.07347 = 0.11941 0.02224 0.06673 0.03041 PART 0 N1F 3 0.101433 0.250865 -0.404179 11.00000 0.02858 0.02374 = 0.02734 0.01078 0.01374 0.01094 N2F 3 -0.075186 0.156358 -0.475857 11.00000 0.02982 0.02570 = 0.02648 0.01189 0.01209 0.00467 N3F 3 -0.120350 0.217014 -0.553164 11.00000 0.02398 0.03485 = 0.03643 0.02072 0.01020 0.00645 N4F 3 -0.159657 0.220540 -0.420798 11.00000 0.03043 0.03964 = 0.03887 0.02114 0.01518 0.01113 rem restraints SIMU 0.01 SB1 > F11B rem counterions PART 1 SB1 6 0.668844 0.122402 0.119436 31.00000 0.03212 0.04224 = 0.02674 0.02288 0.01941 0.01810 F6A 4 0.744923 0.115383 0.090768 31.00000 0.06501 0.10490 = 0.10067 0.06875 0.06417 0.05289 F7A 4 0.734834 0.190795 0.199073 31.00000 0.10660 0.06279 = 0.04131 0.02311 -0.01852 -0.00125 F8A 4 0.588495 0.123501 0.143314 31.00000 0.06185 0.11426 = 0.10226 0.06903 0.06002 0.04462 F9A 4 0.601297 0.050022 0.035006 31.00000 0.10582 0.06600 = 0.05838 0.02571 -0.00376 -0.00269 F10A 4 0.647808 0.177424 0.083214 31.00000 0.04346 0.05732 = 0.05063 0.02362 0.02884 0.02603 F11A 4 0.681373 0.059830 0.149303 31.00000 0.07275 0.06187 = 0.04708 0.03330 0.03840 0.03688 PART 2 SAME SB1 > F11A SB1' 6 0.669020 0.126224 0.122472 -31.00000 0.04120 0.07609 = 0.04529 0.02741 0.02631 0.02394 F6B 4 0.774746 0.172125 0.160266 -31.00000 0.04267 0.10034 = 0.09708 0.05921 0.00489 0.00813 F7B 4 0.665944 0.188596 0.198840 -31.00000 0.10884 0.08847 = 0.04866 0.02707 0.04017 0.04498 F8B 4 0.568670 0.085256 0.089322 -31.00000 0.04629 0.09839 = 0.10255 0.06545 0.01223 -0.00694 F9B 4 0.679714 0.070221 0.050850 -31.00000 0.12900 0.07682 = 0.04801 0.04109 0.05512 0.05895 F10B 4 0.658093 0.181762 0.084661 -31.00000 0.04477 0.05979 = 0.04979 0.04023 0.02289 0.01970 F11B 4 0.686581 0.073488 0.164035 -31.00000 0.08665 0.06334 = 0.03234 0.02804 0.02184 0.03032 PART 0 SB2 6 0.407636 0.076290 0.453822 11.00000 0.03193 0.04749 = 0.02648 0.02234 0.01625 0.02283 F6C 4 0.505199 0.102137 0.458148 11.00000 0.03104 0.06387 = 0.04444 0.01910 0.01824 0.01257 F7C 4 0.375700 0.011396 0.366016 11.00000 0.03850 0.07810 = 0.02785 0.01858 0.01192 0.02552 F8C 4 0.309599 0.050824 0.449072 11.00000 0.03741 0.09664 = 0.05702 0.03721 0.03138 0.03353 F9C 4 0.440821 0.140200 0.541376 11.00000 0.06795 0.04593 = 0.03268 0.01858 0.02427 0.03141 F10C 4 0.386711 0.135638 0.423195 11.00000 0.08482 0.08866 = 0.06124 0.05910 0.04407 0.05912 F11C 4 0.426377 0.015049 0.482166 11.00000 0.05879 0.04656 = 0.04142 0.02708 0.02176 0.02884 SB3 6 0.058032 0.022143 0.390058 11.00000 0.02462 0.02945 = 0.02707 0.01697 0.01028 0.00743 F6D 4 -0.005372 -0.059832 0.316860 11.00000 0.04573 0.02984 = 0.03167 0.00813 0.01882 0.00866 F7D 4 -0.022446 0.052773 0.376786 11.00000 0.03331 0.03959 = 0.03493 0.01923 0.01369 0.01547 F8D 4 0.117548 0.104392 0.464931 11.00000 0.03915 0.03827 = 0.03627 0.01334 0.00205 -0.00377 F9D 4 0.137600 -0.008431 0.403506 11.00000 0.03475 0.06695 = 0.07309 0.04824 0.02598 0.02649 F10D 4 0.090571 0.052890 0.337233 11.00000 0.04402 0.05301 = 0.04460 0.03282 0.02338 0.01192 F11D 4 0.026667 -0.008263 0.443709 11.00000 0.04083 0.04110 = 0.03036 0.02125 0.01577 0.00844 rem restraints DELU 0.005 SB4 > F11E SIMU 0.01 SB4 > F11E PART -1 SAME SB3 > F11D SB4 6 -0.003735 -0.002515 -0.002415 10.50000 0.02171 0.02652 = 0.02838 0.00792 0.00520 0.00810 F6E 4 0.006061 -0.084090 -0.042888 10.50000 0.04834 0.02764 = 0.04777 0.00848 0.01327 0.01638 F7E 4 0.051143 0.031419 -0.041255 10.50000 0.04684 0.03119 = 0.05652 0.00507 0.02963 0.00034 F8E 4 -0.015989 0.078914 0.034751 10.50000 0.04393 0.03866 = 0.03060 0.00919 0.00909 0.02441 F9E 4 -0.077220 -0.038027 0.020994 10.50000 0.08927 0.04919 = 0.09459 0.00309 0.06977 -0.00817 F10E 4 -0.092343 -0.034497 -0.077962 10.50000 0.02025 0.03417 = 0.05596 -0.00495 -0.01624 0.00289 F11E 4 0.070518 0.019692 0.076780 10.50000 0.08909 0.07976 = 0.03563 -0.00049 -0.02379 0.05684 rem restraints SADI 0.01 SB5 F6F SB5 F7F SB5 F8F SB5 F9F SB5 F10F SB5 F11F DELU 0.005 SB5 > F11J SIMU 0.01 SB5 > F11J SUMP 1 0 1 4 1 6 1 7 PART 1 SAME SB3 > F11D SB5 6 0.182019 0.564144 0.489375 41.00000 0.06314 0.03005 = 0.06865 0.02427 0.03094 0.02414 F6F 4 0.125109 0.570256 0.415572 41.00000 0.06110 0.05670 = 0.08388 0.04025 0.02408 0.01582 F7F 4 0.200544 0.652059 0.539603 41.00000 0.09738 0.03847 = 0.11440 0.01703 0.00527 0.02805 F8F 4 0.240760 0.562962 0.565588 41.00000 0.09469 0.07101 = 0.08016 0.03249 0.02816 0.05125 F9F 4 0.161674 0.475466 0.438258 41.00000 0.14403 0.04347 = 0.06725 0.02585 0.05445 0.04151 F10F 4 0.096279 0.541140 0.505917 41.00000 0.06979 0.09525 = 0.07242 0.02428 0.03829 0.00985 F11F 4 0.266516 0.583827 0.471915 41.00000 0.06444 0.13014 = 0.14481 0.08881 0.05154 0.03676 PART 2 SAME SB5 > F11F SB5' 6 0.229775 0.579367 0.500141 61.00000 0.06169 0.08023 = 0.09186 0.06044 0.04182 0.00974 F6G 4 0.145592 0.598750 0.461850 61.00000 0.07670 0.05117 = 0.08984 0.03358 0.02317 0.01023 F7G 4 0.296987 0.661144 0.527571 61.00000 0.07334 0.07887 = 0.12046 0.04708 0.03083 0.00486 F8G 4 0.309953 0.558174 0.536814 61.00000 0.08412 0.10265 = 0.12298 0.05745 0.02732 0.03067 F9G 4 0.164499 0.496275 0.476844 61.00000 0.08966 0.05818 = 0.09633 0.03964 0.02950 0.01779 F10G 4 0.207332 0.607983 0.575184 61.00000 0.09946 0.07267 = 0.08178 0.03375 0.03198 0.01773 F11G 4 0.233088 0.545780 0.418260 61.00000 0.08936 0.10703 = 0.09814 0.04249 0.04618 0.02142 PART 3 SAME SB5 > F11F SB5J 6 0.190541 0.588364 0.535178 71.00000 0.07228 0.04993 = 0.10950 0.04775 0.01621 0.02408 F6J 4 0.154435 0.625001 0.481740 71.00000 0.08682 0.05127 = 0.10156 0.04173 0.02029 0.02395 F7J 4 0.246918 0.674629 0.605752 71.00000 0.10264 0.06423 = 0.10531 0.03674 0.01370 0.01910 F8J 4 0.233652 0.560035 0.595865 71.00000 0.11250 0.07269 = 0.09713 0.04712 0.01547 0.02873 F9J 4 0.131260 0.504692 0.472077 71.00000 0.09654 0.05384 = 0.09579 0.04630 0.02511 0.01982 F10J 4 0.111338 0.592779 0.562373 71.00000 0.09453 0.08804 = 0.10329 0.04124 0.03373 0.02533 F11J 4 0.272931 0.587745 0.513393 71.00000 0.07726 0.09356 = 0.11090 0.04952 0.02435 0.02764 rem restraints SIMU 0.01 SB6 > F11I PART 1 SAME SB3 > F11D SB6 6 0.312579 0.310244 0.919145 51.00000 0.05201 0.07897 = 0.05501 0.03279 0.00939 0.01245 F6H 4 0.318187 0.371467 0.994861 51.00000 0.06219 0.11291 = 0.11908 -0.01424 0.00465 0.03637 F7H 4 0.308352 0.245171 0.947526 51.00000 0.13120 0.12020 = 0.08996 0.07089 0.03988 0.01587 F8H 4 0.310477 0.245493 0.839580 51.00000 0.07960 0.19083 = 0.05625 0.01770 0.03321 -0.02624 F9H 4 0.310882 0.361869 0.877231 51.00000 0.12095 0.17118 = 0.12793 0.10101 0.01056 0.00440 F10H 4 0.207253 0.276463 0.881728 51.00000 0.05248 0.14909 = 0.08171 0.02838 0.01509 -0.02656 F11H 4 0.416526 0.332286 0.950075 51.00000 0.04181 0.11806 = 0.07486 0.00404 0.00592 0.04059 PART 2 SAME SB6 > F11H SB6' 6 0.310586 0.285986 0.919619 -51.00000 0.03934 0.10669 = 0.04634 0.03845 0.00608 0.00477 F6I 4 0.311972 0.337547 1.003595 -51.00000 0.04810 0.07601 = 0.07186 0.01668 0.02129 0.01537 F7I 4 0.248270 0.212139 0.916533 -51.00000 0.08586 0.08369 = 0.05220 0.02217 0.03956 0.02716 F8I 4 0.305568 0.230008 0.837661 -51.00000 0.10384 0.19977 = 0.05531 0.02269 0.03655 -0.03353 F9I 4 0.370338 0.361555 0.925623 -51.00000 0.11298 0.17917 = 0.10202 0.07246 0.00704 -0.06500 F10I 4 0.222994 0.301371 0.882715 -51.00000 0.06371 0.12201 = 0.11849 0.08045 -0.02009 -0.01073 F11I 4 0.394597 0.273762 0.964054 -51.00000 0.06300 0.15472 = 0.06982 0.01553 0.01382 0.03810 rem restraints DELU 0.005 SB7 > F11K PART -1 SAME SB3 > F11D SB7 6 0.517887 0.409253 0.473133 10.50000 0.04844 0.03729 = 0.03344 0.00551 0.01958 -0.00329 F6K 4 0.551778 0.344650 0.430389 10.50000 0.07741 0.05067 = 0.07228 0.02373 0.03203 0.03074 F7K 4 0.598829 0.475090 0.482983 10.50000 0.04267 0.04775 = 0.07551 0.02412 0.01820 -0.01004 F8K 4 0.483019 0.474276 0.513067 10.50000 0.11446 0.06521 = 0.12545 -0.01894 0.08472 0.01105 F9K 4 0.432595 0.344807 0.458604 10.50000 0.08378 0.05717 = 0.05729 0.00212 0.04666 -0.02984 F10K 4 0.462430 0.396194 0.388339 10.50000 0.02504 0.04718 = 0.03993 0.01839 0.00453 -0.00064 F11K 4 0.568563 0.412928 0.553221 10.50000 0.15018 0.11507 = 0.02144 0.02144 0.00496 -0.02889 rem lattice solvent molecules PART 0 C1S 1 0.127152 0.607407 0.656764 11.00000 0.15292 0.07754 = 0.09658 0.04837 0.07715 0.06919 AFIX 137 H1S1 2 0.140146 0.568415 0.638206 11.00000 -1.50000 H1S2 2 0.126441 0.629785 0.629528 11.00000 -1.50000 H1S3 2 0.077288 0.594038 0.657545 11.00000 -1.50000 AFIX 0 C2S 1 0.183077 0.652022 0.723749 11.00000 0.13795 0.05038 = 0.11289 0.04561 0.08336 0.03958 AFIX 23 H2S1 2 0.233219 0.667193 0.723059 11.00000 -1.20000 H2S2 2 0.169557 0.691022 0.743136 11.00000 -1.20000 AFIX 0 O1S 7 0.185677 0.618397 0.762865 11.00000 0.06414 0.04974 = 0.09359 0.03263 0.04363 0.02302 C3S 1 0.242452 0.657605 0.826069 11.00000 0.05903 0.04774 = 0.08666 0.00394 0.03949 0.01110 AFIX 23 H3S1 2 0.236397 0.700413 0.846723 11.00000 -1.20000 H3S2 2 0.292385 0.666015 0.823689 11.00000 -1.20000 AFIX 0 C4S 1 0.237335 0.622051 0.867173 11.00000 0.09685 0.07445 = 0.10679 0.03191 0.03951 0.03256 AFIX 137 H4S1 2 0.188114 0.614565 0.869939 11.00000 -1.50000 H4S2 2 0.277328 0.649017 0.911616 11.00000 -1.50000 H4S3 2 0.243270 0.579709 0.846396 11.00000 -1.50000 AFIX 0 rem restraints DFIX 1.50 0.03 C5S C6S C7S C8S DFIX 1.40 0.03 O2S C6S O2S C7S SIMU 0.01 C5S > C8S PART 1 C5S 1 0.435828 0.593791 0.909832 101.00000 0.08130 0.08419 = 0.06230 0.01478 0.02741 0.01992 AFIX 137 H5S1 2 0.386153 0.561030 0.877301 101.00000 -1.50000 H5S2 2 0.436337 0.637783 0.917024 101.00000 -1.50000 H5S3 2 0.446419 0.591855 0.951501 101.00000 -1.50000 AFIX 0 C6S 1 0.491755 0.580317 0.886156 101.00000 0.05261 0.06548 = 0.04772 0.01974 0.01814 0.00606 AFIX 23 H6S1 2 0.542432 0.608217 0.921863 101.00000 -1.20000 H6S2 2 0.487427 0.591060 0.849398 101.00000 -1.20000 AFIX 0 O2S 7 0.482512 0.508907 0.862613 101.00000 0.07337 0.07839 = 0.05530 0.02099 0.02395 0.02146 C7S 1 0.501199 0.493488 0.912133 101.00000 0.10900 0.09715 = 0.06756 0.02874 0.02296 0.00837 AFIX 23 H7S1 2 0.461480 0.492398 0.929543 101.00000 -1.20000 H7S2 2 0.548995 0.527646 0.948343 101.00000 -1.20000 AFIX 0 C8S 1 0.510255 0.427513 0.888702 101.00000 0.17230 0.06688 = 0.10030 0.03993 0.08163 0.02658 AFIX 137 H8S1 2 0.468084 0.395916 0.846552 101.00000 -1.50000 H8S2 2 0.510834 0.411983 0.921419 101.00000 -1.50000 H8S3 2 0.557739 0.431727 0.882895 101.00000 -1.50000 AFIX 0 HKLF 5 REM xs0367a REM R1 = 0.0433 for 34974 Fo > 4sig(Fo) and 0.0505 for all 42032 data REM 3039 parameters refined using 2918 restraints END WGHT 0.0692 0.0000 REM Instructions for potential hydrogen bonds HTAB C1B N4A HTAB C1A N4B EQIV $1 x, y, z-1 HTAB C4B F9C_$1 HTAB C6B F11C_$1 EQIV $2 -x+1, -y, -z HTAB C6B F6C_$2 HTAB C6B F7C_$2 HTAB C7A F8A_$2 HTAB C7A F8B_$2 HTAB C7B F6C_$2 HTAB C11B F7B_$2 EQIV $3 x, y-1, z-1 HTAB C11B F7J_$3 HTAB C12A F6C_$2 HTAB C12B F11A_$2 HTAB C12B F11B_$2 HTAB C13A F9A HTAB C13A F9B HTAB C15A F3B_$2 HTAB C15A F6A HTAB C15A F9B HTAB C17A F5G HTAB C19B F7I_$1 HTAB C19B F8I_$1 HTAB N5A F7C_$2 EQIV $4 -x, -y+1, -z HTAB C2D F3F_$4 EQIV $5 x-1, y, z HTAB C4D F4G_$5 HTAB C4D F7I_$1 EQIV $6 -x, -y, -z HTAB C6D F9E_$6 HTAB C6C F10K HTAB C11D F10C HTAB C12C F10E_$6 HTAB C12D F9K HTAB C12D F10K HTAB C13D F7H_$1 HTAB C13C F11G HTAB C15C F5F_$4 HTAB C15C F6F EQIV $7 -x+1, -y+1, -z+1 HTAB C19D F8G_$7 HTAB C19C F6A_$5 HTAB C19C F8E HTAB N5D F10K HTAB C6E F6G_$4 HTAB C6E F6J_$4 HTAB C7E F9F_$1 HTAB C7E F9G_$1 HTAB C7E F9J_$1 HTAB C7E F10J_$4 EQIV $8 -x, -y, -z-1 HTAB C11E F4B_$8 HTAB C11E F5B_$8 HTAB C12E F7D_$1 HTAB C13E F8J_$1 HTAB C15E F8F_$1 HTAB C15E F8G_$1 HTAB C15E F8J_$1 HTAB C17E F5E HTAB C17E F5H HTAB C17E F9K_$1 HTAB C19E F5E HTAB C19E F8D_$1 HTAB N5E F8D_$1 HTAB C4F F6D_$6 HTAB C6F F7D_$1 HTAB C6F F11D_$6 HTAB C9F N5B_$8 HTAB C12F F7F_$4 HTAB C12F F6J_$4 HTAB C12F F10J_$4 HTAB C13F F9D_$6 HTAB N5F F6F_$4 HTAB C19F F11F_$4 HTAB C19I F11G_$4 HTAB C1S F8J HTAB C1S F10G HTAB C1S F10J HTAB C2S F7A_$7 EQIV $9 -x, -y+1, -z+1 HTAB C3S F1C_$9 HTAB C3S F10B_$7 HTAB C3S F5D_$7 EQIV $10 -x+1, -y+1, -z+2 HTAB C6S F11H_$10 REM Highest difference peak 1.450, deepest hole -1.002, 1-sigma level 0.102 Q1 1 0.4941 0.3131 0.4468 11.00000 0.05 1.45 Q2 1 0.4935 0.3760 0.4813 11.00000 0.05 1.15 Q3 1 0.4348 0.1100 0.4672 11.00000 0.05 1.12 Q4 1 0.5348 0.3323 0.4955 11.00000 0.05 0.99 Q5 1 0.1647 0.6031 0.5921 11.00000 0.05 0.87 Q6 1 0.1327 0.5600 0.4767 11.00000 0.05 0.81 Q7 1 0.5139 0.4142 0.5401 11.00000 0.05 0.79 Q8 1 0.0679 0.0457 0.3787 11.00000 0.05 0.79 Q9 1 0.7581 0.1346 0.1288 11.00000 0.05 0.78 Q10 1 0.0993 0.0268 0.3927 11.00000 0.05 0.75 ; _shelx_res_checksum 78999 _shelx_hkl_file ; 0 2 0 31305.1 784.466 -2 0 0 -2 31305.1 784.466 1 0 3 0 236494. 6182.27 -2 0 0 -3 236494. 6182.27 1 0 -4 0 128348. 1095.31 -2 0 0 4 128348. 1095.31 1 0 5 0 107209. 1703.75 -2 0 0 -5 107209. 1703.75 1 0 -6 0 249672. 2879.03 -2 0 0 6 249672. 2879.03 1 0 -7 0 33841.7 1142.07 -2 0 0 7 33841.7 1142.07 1 0 8 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422.707 1 2 17 -6 10391.4 1069.35 -2 -2 6 -17 10391.4 1069.35 1 2 -6 18 11226.9 521.372 1 -2 -18 6 11676.1 652.584 -2 2 -6 18 11676.1 652.584 1 2 -6 19 20.3151 399.980 1 2 19 -6 1463.17 436.183 -2 -2 6 -19 1463.17 436.183 1 2 -6 20 3777.43 438.486 1 2 20 -6 4345.48 435.573 -2 -2 6 -20 4345.48 435.573 1 2 -6 21 8010.59 455.041 1 2 21 -6 7679.96 481.354 -2 -2 6 -21 7679.96 481.354 1 -2 6 -22 1732.33 352.058 1 2 22 -6 4078.29 430.624 -2 -2 6 -22 4078.29 430.624 1 2 -6 23 405.466 341.473 1 2 23 -6 1741.94 389.583 -2 -2 6 -23 1741.94 389.583 1 2 -6 24 457.451 286.809 1 2 24 -6 589.101 325.774 -2 -2 6 -24 589.101 325.774 1 2 -6 25 1522.15 249.140 1 2 -6 26 2707.30 207.647 1 -2 23 5 14082.2 957.779 -2 2 -5 -23 14082.2 957.779 1 -2 22 5 2317.66 302.464 -2 2 -5 -22 2317.66 302.464 1 -2 21 5 20639.3 617.287 -2 2 -5 -21 20639.3 617.287 1 2 -20 -5 442.928 390.458 -2 -2 5 20 442.928 390.458 1 -2 19 5 1574.43 415.685 -2 2 -5 -19 1574.43 415.685 1 -2 18 5 6795.35 509.152 -2 2 -5 -18 6795.35 509.152 1 2 -17 -5 205.410 322.232 -2 -2 5 17 205.410 322.232 1 -2 16 5 8007.65 529.111 -2 2 -5 -16 8007.65 529.111 1 -2 15 5 19339.9 816.837 -2 2 -5 -15 19339.9 816.837 1 -2 14 5 1087.79 534.945 -2 2 -5 -14 1087.79 534.945 1 2 -13 -5 5444.87 1383.05 -2 -2 5 13 5444.87 1383.05 1 2 -12 -5 17879.9 2070.88 -2 -2 5 12 17879.9 2070.88 1 2 -11 -5 3157.32 1119.56 -2 -2 5 11 3157.32 1119.56 1 -2 10 5 17867.8 1307.92 -2 2 -5 -10 17867.8 1307.92 1 2 -9 -5 34525.0 1569.07 -2 -2 5 9 34525.0 1569.07 1 -2 8 5 64902.7 1380.20 -2 2 -5 -8 64902.7 1380.20 1 2 -7 -5 108630. 2466.31 -2 -2 5 7 108630. 2466.31 1 -2 6 5 117800. 1803.73 -2 2 -5 -6 117800. 1803.73 1 -2 5 5 229941. 1431.82 1 2 -5 -5 324531. 3145.66 -2 -2 5 5 324531. 3145.66 1 2 -5 -4 44858.8 1100.96 1 2 -4 -5 47084.7 1418.56 -2 -2 5 4 47084.7 1418.56 1 -2 5 3 7368.04 416.822 1 -2 3 5 13516.9 776.699 -2 2 -5 -3 13516.9 776.699 1 2 -5 -2 192506. 6941.26 1 2 -2 -5 197976. 1596.49 -2 -2 5 2 197976. 1596.49 1 2 -5 -1 1908.32 290.671 1 -2 1 5 1806.91 501.624 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12 19801.0 1505.11 1 -2 5 -13 56273.3 2027.23 1 2 13 -5 61837.4 2039.71 -2 -2 5 -13 61837.4 2039.71 1 2 -5 14 7481.11 1133.00 1 -2 -14 5 30584.2 1602.18 -2 2 -5 14 30584.2 1602.18 1 -2 5 -15 284.888 934.446 1 -2 -15 5 1756.21 944.644 -2 2 -5 15 1756.21 944.644 1 2 -5 16 17114.8 1383.72 1 2 16 -5 18835.9 1468.35 -2 -2 5 -16 18835.9 1468.35 1 2 -5 17 59505.8 2151.38 1 -2 -17 5 70224.4 1236.26 -2 2 -5 17 70224.4 1236.26 1 2 18 -5 3175.96 602.508 -2 -2 5 -18 3175.96 602.508 1 2 19 -5 11822.4 547.669 -2 -2 5 -19 11822.4 547.669 1 2 -5 20 5509.88 463.182 1 2 20 -5 9825.75 429.068 -2 -2 5 -20 9825.75 429.068 1 2 -5 21 22204.8 594.374 1 2 21 -5 22640.4 648.687 -2 -2 5 -21 22640.4 648.687 1 -2 5 -22 19402.2 781.376 1 2 22 -5 22352.0 890.164 -2 -2 5 -22 22352.0 890.164 1 2 -5 23 3219.35 952.161 1 2 23 -5 5129.15 374.796 -2 -2 5 -23 5129.15 374.796 1 2 -5 24 8005.03 348.407 1 2 24 -5 8557.12 361.108 -2 -2 5 -24 8557.12 361.108 1 2 -5 25 4608.79 270.923 1 -2 -25 5 3665.73 429.134 -2 2 -5 25 3665.73 429.134 1 2 -5 26 607.354 212.045 1 2 -23 -4 12363.0 1364.16 -2 -2 4 23 12363.0 1364.16 1 2 -22 -4 3519.26 411.350 -2 -2 4 22 3519.26 411.350 1 -2 21 4 8716.79 452.150 -2 2 -4 -21 8716.79 452.150 1 -2 20 4 1417.79 409.815 -2 2 -4 -20 1417.79 409.815 1 -2 19 4 2517.30 436.636 -2 2 -4 -19 2517.30 436.636 1 -2 18 4 1800.90 378.794 -2 2 -4 -18 1800.90 378.794 1 2 -17 -4 6573.05 506.161 -2 -2 4 17 6573.05 506.161 1 -2 16 4 18112.7 555.268 -2 2 -4 -16 18112.7 555.268 1 -2 15 4 16522.4 800.691 -2 2 -4 -15 16522.4 800.691 1 2 -14 -4 5179.03 1409.84 -2 -2 4 14 5179.03 1409.84 1 2 -13 -4 5962.85 1414.61 -2 -2 4 13 5962.85 1414.61 1 2 -12 -4 11515.4 1407.13 -2 -2 4 12 11515.4 1407.13 1 2 -11 -4 45916.0 2183.74 -2 -2 4 11 45916.0 2183.74 1 2 -10 -4 50061.6 1671.20 -2 -2 4 10 50061.6 1671.20 1 2 -9 -4 42738.9 1540.45 -2 -2 4 9 42738.9 1540.45 1 -2 8 4 109008. 2054.86 -2 2 -4 -8 109008. 2054.86 1 2 -7 -4 32140.6 1155.85 -2 -2 4 7 32140.6 1155.85 1 2 -4 -6 49188.6 1177.64 1 2 -6 -4 55064.9 1093.12 -2 -2 4 6 55064.9 1093.12 1 2 -4 -5 6186.99 1727.44 1 2 -5 -4 25744.2 766.063 -2 -2 4 5 25744.2 766.063 1 2 -4 -4 54649.0 741.148 1 2 -4 -4 82933.4 1311.06 -2 -2 4 4 82933.4 1311.06 1 -2 4 3 15222.6 651.095 1 -2 3 4 15517.2 677.072 -2 2 -4 -3 15517.2 677.072 1 2 -4 -2 232685. 6687.00 1 -2 2 4 269693. 1907.83 -2 2 -4 -2 269693. 1907.83 1 2 -4 -1 62226.0 764.624 1 2 -1 -4 69531.9 774.413 -2 -2 4 1 69531.9 774.413 1 2 -4 0 113195. 1002.06 1 -2 0 4 195034. 6974.83 -2 2 -4 0 195034. 6974.83 1 -2 4 -1 8885.20 446.202 1 2 1 -4 110945. 1904.55 -2 -2 4 -1 110945. 1904.55 1 -2 4 -2 180016. 2367.69 1 -2 -2 4 213807. 1788.48 -2 2 -4 2 213807. 1788.48 1 -2 4 -3 12057.5 473.121 1 -2 -3 4 57866.5 1395.81 -2 2 -4 3 57866.5 1395.81 1 -2 4 -4 572.672 390.667 1 2 4 -4 22519.4 1655.92 -2 -2 4 -4 22519.4 1655.92 1 -2 4 -5 665.224 463.181 1 -2 -5 4 13465.5 684.681 -2 2 -4 5 13465.5 684.681 1 -2 4 -6 32572.0 946.764 1 -2 -6 4 52884.0 1396.88 -2 2 -4 6 52884.0 1396.88 1 2 -4 7 7768.33 884.470 1 -2 -7 4 8322.39 993.371 -2 2 -4 7 8322.39 993.371 1 -2 4 -8 66926.5 1472.50 1 -2 -8 4 68756.8 1591.10 -2 2 -4 8 68756.8 1591.10 1 2 -4 9 11530.8 910.681 1 -2 -9 4 15340.9 1234.36 -2 2 -4 9 15340.9 1234.36 1 -2 4 -10 77019.4 1905.98 1 -2 -10 4 81112.6 1910.46 -2 2 -4 10 81112.6 1910.46 1 2 -4 11 33913.3 4813.53 1 2 11 -4 48799.9 1652.80 -2 -2 4 -11 48799.9 1652.80 1 2 -4 12 5408.59 953.979 1 2 12 -4 8202.34 1265.46 -2 -2 4 -12 8202.34 1265.46 1 -2 4 -13 642.202 1187.19 1 -2 -13 4 2380.70 923.136 -2 2 -4 13 2380.70 923.136 1 2 -4 14 11.7102 884.042 1 -2 -14 4 2053.27 1008.60 -2 2 -4 14 2053.27 1008.60 1 2 -4 15 227.597 928.867 1 2 15 -4 11858.8 1257.35 -2 -2 4 -15 11858.8 1257.35 1 2 -4 16 8758.18 610.155 1 2 16 -4 8324.68 1228.59 -2 -2 4 -16 8324.68 1228.59 1 2 -4 17 21639.1 1559.35 1 -2 -17 4 33569.0 914.668 -2 2 -4 17 33569.0 914.668 1 2 18 -4 49072.6 1969.30 -2 -2 4 -18 49072.6 1969.30 1 2 19 -4 659.710 447.182 -2 -2 4 -19 659.710 447.182 1 2 -4 20 222.798 382.991 1 2 20 -4 1139.43 364.113 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344.067 382.160 1 4 16 3 1157.21 337.593 1 4 16 4 11334.6 432.256 1 4 16 5 78.3784 291.973 1 4 16 6 146.577 322.083 1 4 16 7 1713.12 643.043 1 4 16 8 1140.57 279.413 1 4 16 9 5845.72 234.455 1 -4 -10 -15 4615.48 322.749 -2 4 16 9 4615.48 322.749 1 4 16 10 947.405 142.125 1 -4 -11 -15 806.794 242.119 -2 4 16 10 806.794 242.119 1 4 17 -28 2243.79 207.712 1 4 17 -27-16.1315 229.098 1 4 17 -26 950.897 268.275 1 -4 -17 25 416.698 296.910 1 4 17 -24 4681.37 518.921 1 4 17 -23 491.424 319.572 1 4 17 -22 9598.78 530.066 1 4 17 -21 151.049 328.366 1 4 17 -20 6772.07 415.733 1 4 17 -19 2769.22 397.311 1 4 17 -18 4405.49 465.383 1 4 17 -17 16129.5 540.642 1 4 17 -16 16280.0 540.880 1 4 17 -15 26879.6 960.025 1 4 17 -14 1581.30 546.642 1 4 17 -13 15851.4 637.493 1 4 17 -12 632.685 482.295 1 4 17 -11 4047.69 499.100 1 -4 -17 10 19629.5 662.312 1 4 17 -9 21392.9 745.073 1 4 17 -8 573.240 456.865 1 4 17 -7 29439.8 1006.31 1 4 17 -6 10644.8 506.801 1 -4 -17 5 5035.56 422.908 1 4 17 -4 17191.1 473.976 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490.509 1 4 18 -13 5024.11 440.807 1 4 18 -12 3901.60 429.118 1 4 18 -11 21785.3 643.437 1 4 18 -10 851.279 401.667 1 4 18 -9 7871.98 458.453 1 -4 -18 8 3600.04 377.591 1 -4 -18 7 7479.00 418.561 1 -4 -18 6 10606.4 427.173 1 4 18 -5 5661.92 363.372 1 -4 -18 4 3014.06 330.270 1 -4 -18 3 12475.9 434.253 1 -4 -18 2 3298.61 380.818 1 4 18 -1 203.326 327.772 1 -4 -18 0 1613.67 330.164 1 4 18 1 12834.8 481.884 1 4 18 2 306.730 320.528 1 4 18 3 2746.62 329.497 1 4 18 4 172.980 302.145 1 4 18 5 1102.23 283.269 1 4 18 6 1266.08 222.210 1 -4 -7 -17 3050.94 370.366 -2 4 18 6 3050.94 370.366 1 4 18 7 281.520 179.431 1 4 8 17 914.240 227.147 -2 -4 -18 -7 914.240 227.147 1 4 19 -27 4383.91 223.070 1 4 19 -26 185.726 228.736 1 4 19 -25 7601.65 566.416 1 -4 -19 24 149.889 272.250 1 4 19 -23 1392.30 303.770 1 4 19 -22 8230.43 397.292 1 4 19 -21 11106.0 485.075 1 4 19 -20 923.503 345.876 1 4 19 -19 450.359 344.975 1 4 19 -18 6001.50 384.487 1 4 19 -17 9272.31 476.325 1 4 19 -16 102.335 376.767 1 -4 -19 15 2743.16 397.561 1 -4 -19 14 1915.04 400.181 1 4 19 -13 976.799 383.990 1 -4 -19 12 4958.32 432.030 1 4 19 -11 30.0518 367.703 1 4 19 -10 181.384 355.520 1 4 19 -9 28665.0 606.861 1 4 19 -8 10982.5 453.928 1 4 19 -7 18235.1 528.889 1 -4 -19 6 489.138 324.764 1 -4 -19 5 1235.52 311.330 1 4 19 -4 4033.78 380.228 1 4 19 -3 103.704 318.968 1 -4 -19 2 236.662 320.400 1 -4 -19 1 4864.69 918.570 1 4 19 0 2991.36 378.881 1 4 19 1 10466.1 437.149 1 4 19 2 2958.48 325.893 1 4 19 3 58.3379 279.677 1 4 19 4 550.700 248.882 1 4 19 5 818.201 221.913 1 4 19 6 1362.07 190.847 1 4 7 18 1920.36 217.161 -2 -4 -19 -6 1920.36 217.161 1 -4 -20 27 9892.78 225.594 1 -4 -20 26 56.1826 185.372 1 4 20 -25 9606.40 306.804 1 -4 -20 24 2828.24 276.409 1 4 20 -23 686.945 282.411 1 4 20 -22 5439.28 351.856 1 4 20 -21 6035.93 410.770 1 4 20 -20 2112.12 354.110 1 4 20 -19 146.632 296.029 1 -4 -20 18 7683.81 391.352 1 4 20 -17 4223.29 591.139 1 -4 -20 16 668.355 362.558 1 4 20 -15 303.569 359.589 1 4 20 -14 4557.48 500.380 1 -4 -20 13 684.136 364.260 1 4 20 -12 228.759 359.522 1 4 20 -11 2654.93 343.898 1 4 20 -10 210.559 361.699 1 -4 -20 9 11909.0 459.161 1 -4 -20 8 5430.32 395.061 1 4 20 -7 15025.0 563.215 1 4 20 -6 2461.34 333.414 1 4 20 -5 892.274 333.256 1 -4 -20 4 97.9434 311.197 1 4 20 -3 718.608 315.761 1 -4 -20 2 12230.4 843.833 1 4 20 -1 66.2899 348.810 1 4 20 0 9581.04 408.497 1 4 20 1 1626.53 304.088 1 4 20 2 200.966 261.363 1 4 20 3 3707.65 269.810 1 4 20 4 13748.8 312.849 1 4 20 5 2268.85 184.316 1 4 6 19 1631.09 194.989 -2 -4 -20 -5 1631.09 194.989 1 -4 -21 26 631.499 170.494 1 -4 -21 25 7651.46 259.171 1 -4 -21 24 3973.33 246.461 1 -4 -21 23 144.997 227.719 1 4 21 -22 3163.40 304.082 1 4 21 -21 1269.24 315.866 1 -4 -21 20 4247.53 405.706 1 -4 -21 19 223.894 284.122 1 4 21 -18 14793.5 431.658 1 4 21 -17 2915.92 358.339 1 4 21 -16 2191.29 367.350 1 -4 -21 15 959.803 357.840 1 4 21 -14 3326.90 392.888 1 4 21 -13 555.113 351.140 1 4 21 -12 592.137 349.662 1 -4 -21 11 1072.96 351.015 1 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610.194 239.267 1 4 22 -2 1694.68 288.124 1 4 22 -1 1521.63 272.996 1 4 22 0 358.701 226.223 1 4 22 1 1576.13 214.656 1 -4 -23 25 1968.92 334.553 1 4 23 -24 3503.13 216.884 1 4 23 -23 619.290 225.476 1 4 23 -22 2943.34 315.883 1 4 23 -21 919.349 269.565 1 -4 -23 20 5533.62 306.011 1 4 23 -19 2826.55 290.267 1 4 23 -18 2360.55 275.775 1 -4 -23 17 122.719 292.250 1 -4 -23 16 165.222 298.270 1 4 23 -15 1097.51 321.850 1 4 23 -14 11617.5 379.201 1 4 23 -13 654.263 317.490 1 -4 -23 12 8587.71 446.576 1 4 23 -11 4731.49 493.766 1 -4 -23 10 2251.45 256.643 1 -4 -23 9 101.572 250.331 1 -4 -23 8 5784.92 333.832 1 -4 -23 7 732.619 250.986 1 -4 -23 6 797.137 256.041 1 4 23 -5 17723.3 377.115 1 4 23 -4 243.146 204.871 1 4 23 -3 401.639 248.866 1 4 23 -2 360.282 222.538 1 4 23 -1 746.872 207.780 1 4 23 0 1023.65 180.814 1 4 24 -24 2570.72 171.323 1 4 24 -23 7487.12 234.152 1 4 24 -22 102.238 212.136 1 4 24 -21 2666.23 272.558 1 4 24 -20-13.9387 221.127 1 4 24 -19 106.779 233.294 1 -4 -24 18 2001.94 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15 3690.07 277.793 1 -5 27 -16 1774.67 235.599 1 -5 27 -17 2418.81 234.488 1 -5 27 -18 95.2313 194.008 1 -5 27 -19 243.493 174.755 1 -5 26 1 276.468 183.826 1 -5 26 0 4799.83 1168.76 1 5 -26 1 281.013 204.746 1 5 -26 2 40.7647 162.144 1 5 -26 3 674.348 257.856 1 5 -26 4 3800.53 302.552 1 5 -26 5 646.929 270.825 1 5 -26 6 7547.03 336.432 1 -5 26 -7 681.584 295.362 1 5 -26 8 3793.59 313.224 1 -5 26 -9 9081.85 384.347 1 -5 26 -10 1950.23 311.448 1 5 -26 11 2720.32 305.028 1 5 -26 12 11306.8 350.755 1 5 -26 13 4553.65 318.224 1 5 -26 14 450.246 268.991 1 5 -26 15 3660.10 299.553 1 5 -26 16 2663.94 279.623 1 -5 26 -17 2237.52 262.560 1 5 -26 18 2926.52 268.449 1 -5 26 -19-66.0524 201.192 1 -5 26 -20 78.7504 188.042 1 -5 25 3 314.242 171.503 1 -5 25 2 6986.67 265.117 1 5 -25 -1 117.755 173.113 1 5 -25 0 321.263 191.077 1 5 -25 1 1087.16 202.746 1 5 -25 2 1317.35 285.970 1 5 -25 3 630.127 289.914 1 5 -25 4 1344.80 306.699 1 5 -25 5 612.936 300.012 1 -5 25 -6 2256.68 338.357 1 -5 25 -7-75.1265 289.828 1 -5 25 -8 4518.41 348.787 1 -5 25 -9 3823.66 346.096 1 5 -25 10 13179.9 424.498 1 5 -25 11 553.834 312.418 1 5 -25 12 887.769 315.864 1 -5 25 -13 16012.7 410.007 1 5 -25 14 1044.96 307.927 1 -5 25 -15 492.185 288.653 1 5 -25 16 635.549 285.643 1 -5 25 -17 1041.81 292.952 1 -5 25 -18 1834.25 289.205 1 -5 25 -19 1678.63 586.841 1 -5 25 -20 3806.09 631.892 1 5 -25 21 674.225 203.945 1 5 -25 22 1098.88 154.722 1 -5 24 5 1149.61 152.837 1 -5 24 4 92.9942 190.309 1 -5 24 3 6576.21 220.849 1 5 -24 -2 38.0204 154.678 1 -5 2 24 4079.07 353.180 -2 5 -24 -2 4079.07 353.180 1 5 -24 -1 10.8286 198.415 1 5 -24 0 190.427 273.321 1 5 -24 1 9605.89 381.048 1 5 -24 2 1073.73 312.493 1 5 -24 3 277.634 315.415 1 5 -24 4 1543.79 335.531 1 5 -24 5 180.313 314.958 1 -5 24 -6 13461.3 551.306 1 -5 24 -7 2636.63 421.142 1 -5 24 -8 3878.78 361.717 1 5 -24 9 4288.41 401.573 1 -5 24 -10 3135.45 328.514 1 5 -24 11 7466.44 399.933 1 -5 24 -12 163.670 321.524 1 5 -24 13 4970.67 363.561 1 -5 24 -14 528.498 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387.731 1 5 -22 9 2555.12 372.712 1 -5 22 -10 276.131 348.363 1 -5 22 -11 3760.85 422.905 1 -5 22 -12 2281.60 376.711 1 -5 22 -13 32542.4 2436.77 1 -5 22 -14 3259.20 495.429 1 -5 22 -15 578.349 315.223 1 -5 22 -16 3219.49 347.091 1 5 -22 17 132.261 306.230 1 5 -22 18 656.986 313.193 1 -5 22 -19 21806.9 511.625 1 -5 22 -20 92.9745 279.993 1 -5 22 -21 1042.17 272.846 1 5 -22 22 347.800 244.575 1 -5 22 -23 719.678 218.928 1 -5 22 -24 3623.63 222.394 1 -5 9 21 2293.77 214.829 -2 5 -21 -9 2293.77 214.829 1 -5 21 8 4611.84 222.614 1 -5 8 21 7992.47 248.084 -2 5 -21 -8 7992.47 248.084 1 -5 21 7 3468.45 258.062 1 -5 7 21 4332.40 254.884 -2 5 -21 -7 4332.40 254.884 1 -5 21 6 265.457 266.343 1 -5 6 21 1461.67 256.817 -2 5 -21 -6 1461.67 256.817 1 -5 5 21 2051.35 364.900 -2 5 -21 -5 2051.35 364.900 1 -5 4 21 632.201 350.330 -2 5 -21 -4 632.201 350.330 1 -5 3 21 1585.95 465.195 -2 5 -21 -3 1585.95 465.195 1 -5 2 21 5969.16 507.267 -2 5 -21 -2 5969.16 507.267 1 -5 1 21 3686.61 501.675 -2 5 -21 -1 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3691.13 417.746 1 5 18 -9 258.738 358.803 1 5 18 -8 5250.27 412.022 1 5 18 -7 1899.86 370.696 1 5 18 -6 189.304 359.681 1 5 18 -5 6227.27 404.818 1 5 18 -4 11776.1 444.260 1 5 18 -3 2719.61 357.556 1 5 18 -2 2988.72 331.935 1 5 -1 17 3976.42 403.978 -2 -5 -18 2 3976.42 403.978 1 5 18 -1 3.48248 363.469 1 5 0 17 3063.11 385.888 -2 -5 -18 1 3063.11 385.888 1 5 18 0 281.823 356.163 1 5 18 1 4140.90 373.632 1 5 18 2 961.687 317.145 1 5 18 3 479.020 275.656 1 5 18 4 831.855 263.947 1 5 18 5 201.603 227.761 1 5 18 6 3142.54 943.871 1 5 7 17 3151.10 236.597 -2 -5 -18 -6 3151.10 236.597 1 5 19 -27 1143.65 192.361 1 5 19 -26 1357.63 234.962 1 5 19 -25 1080.89 246.826 1 5 19 -24 308.747 327.821 1 5 19 -23 3949.87 318.690 1 5 19 -22 1166.25 298.524 1 5 19 -21 1125.93 335.850 1 5 19 -20 5467.78 361.358 1 5 19 -19 491.346 321.277 1 5 19 -18 8050.60 414.076 1 5 19 -17 186.587 350.258 1 5 19 -16 235.873 338.266 1 5 19 -15 3775.03 417.521 1 5 19 -14 6172.12 440.060 1 5 19 -13 403.117 382.877 1 5 19 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701.289 358.231 1 5 20 -9 94.6654 341.846 1 5 20 -8 2999.35 379.405 1 5 20 -7 2143.74 389.663 1 5 20 -6 1058.57 309.624 1 -5 -20 5 135.015 289.547 1 5 20 -4 126.532 268.856 1 5 20 -3 324.789 259.548 1 5 20 -2 7941.74 401.696 1 5 20 -1 1674.97 322.901 1 5 20 0 1584.90 297.933 1 5 20 1 2396.35 293.736 1 5 20 2 4503.18 284.650 1 5 20 3 4857.73 249.217 1 5 20 4-16.7407 171.164 1 5 21 -26 20.3207 240.619 1 5 -25 21 256.948 251.674 -2 -5 -21 26 256.948 251.674 1 5 21 -25 4279.61 249.277 1 5 21 -24 2298.38 255.873 1 -5 -21 23 671.192 255.292 1 5 21 -22 230.015 282.188 1 5 21 -21 6036.84 333.350 1 5 21 -20 5192.03 312.586 1 5 21 -19 2436.12 293.614 1 5 21 -18 275.033 303.489 1 5 21 -17 2305.81 340.836 1 -5 -21 16 283.623 336.930 1 5 21 -15 18235.7 507.104 1 5 21 -14 24.9350 341.343 1 5 21 -13 449.808 353.320 1 -5 -21 12 164.557 344.555 1 5 21 -11 476.899 342.163 1 5 21 -10 2267.95 358.328 1 5 21 -9 87.7189 296.954 1 5 21 -8 3804.50 366.132 1 5 21 -7 177.332 311.911 1 5 21 -6 2117.28 300.463 1 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207.851 1 -5 -23 24 138.486 173.468 1 5 23 -23 104.384 202.007 1 5 23 -22 236.505 232.468 1 5 23 -21 2282.12 269.570 1 5 23 -20 1868.98 263.384 1 5 23 -19 1764.95 279.781 1 -5 -23 18 1.01834 270.315 1 5 23 -17 7459.88 360.161 1 -5 -23 16 1261.79 297.944 1 5 23 -15 2057.20 313.968 1 5 23 -14 5111.46 340.457 1 5 23 -13 22.1275 287.092 1 -5 -23 12 5994.07 313.515 1 5 23 -11 189.128 273.106 1 5 23 -10 3462.34 308.016 1 5 23 -9 1955.89 272.356 1 5 23 -8 1727.60 264.610 1 5 23 -7 504.968 230.398 1 5 23 -6-12.2886 216.831 1 5 23 -5 1393.27 209.732 1 5 23 -4 1468.92 232.039 1 5 23 -3 1690.85 226.807 1 5 23 -2 15535.9 302.283 1 5 24 -23 285.879 188.358 1 -5 -24 22 427.441 184.452 1 5 24 -21 3325.20 243.245 1 -5 -24 20 5694.07 297.097 1 5 24 -19 2944.37 257.839 1 5 24 -18 2782.69 268.323 1 5 24 -17 509.239 253.769 1 5 24 -16 9024.62 346.165 1 5 24 -15 3804.38 302.786 1 5 24 -14 2218.92 255.286 1 5 24 -13 1048.04 247.121 1 5 24 -12-71.4883 232.550 1 5 24 -11 571.765 247.353 1 5 24 -10 511.584 237.161 1 5 24 -9 1833.99 227.052 1 5 24 -8 512.697 202.896 1 5 24 -7 1764.59 278.745 1 5 24 -6 4334.49 926.651 1 5 24 -5 3074.89 209.497 1 5 24 -4 55.6311 170.478 1 5 25 -22 741.757 179.326 1 -5 -25 21 2439.16 306.833 1 5 25 -20 22329.4 452.241 1 -5 -25 19 190.201 174.825 1 -5 -25 18 1927.59 197.837 1 5 25 -17 1503.31 204.668 1 -5 -25 16 168.931 195.080 1 5 25 -15 2269.96 218.555 1 5 25 -14 93.7053 192.765 1 5 25 -13-1.32316 207.342 1 5 25 -12 156.368 198.737 1 5 25 -11 963.856 203.656 1 5 25 -10 2937.81 210.323 1 5 25 -9 171.387 172.430 1 5 25 -8 45.6372 148.715 1 5 25 -7 607.605 132.517 1 5 26 -19 2209.48 139.256 1 5 26 -18 173.396 142.911 1 5 26 -17 329.830 154.309 1 5 26 -16 221.486 161.000 1 5 26 -15 4285.37 205.558 1 5 26 -14 2602.41 188.765 1 5 26 -13 5208.88 210.628 1 5 26 -12 50.7582 152.250 1 5 26 -11 1069.35 159.568 1 5 26 -10 160.269 134.255 1 6 -29 11 3344.51 194.438 1 6 -28 4 645.137 167.558 1 6 -28 5 240.607 185.045 1 6 -28 6 6454.81 244.564 1 6 -28 7 4162.46 280.846 1 6 -28 8 498.614 210.339 1 6 -28 9 5055.72 256.399 1 6 -28 10 1768.99 300.364 1 6 -28 11 989.591 267.590 1 -6 28 -12 1737.99 352.309 1 -6 28 -13 27.9044 190.942 1 6 -28 14 287.723 188.039 1 6 -28 15 333.885 186.004 1 -6 28 -16 2723.45 215.933 1 6 -27 1 35.7871 193.707 1 6 -27 2 307.966 184.452 1 6 -27 3 412.904 146.938 1 6 -27 4 3049.30 252.067 1 6 -27 5 1205.04 194.233 1 6 -27 6 9035.84 472.465 1 6 -27 7 16400.6 372.308 1 -6 27 -8 3981.30 661.695 1 6 -27 9 7.73733 259.448 1 6 -27 10 3243.20 250.440 1 -6 27 -11 3312.47 255.067 1 -6 27 -12 134.914 230.285 1 -6 27 -13 864.644 236.277 1 -6 27 -14 893.503 234.765 1 -6 27 -15 912.325 225.384 1 6 -27 16 173.718 207.251 1 -6 27 -17 782.043 204.820 1 -6 27 -18 3205.32 189.655 1 -6 26 1 2183.50 206.502 1 6 -26 0 1145.11 231.530 1 6 -26 1 4150.82 577.534 1 6 -26 2 2214.60 256.165 1 6 -26 3 18885.3 397.419 1 6 -26 4 680.445 212.954 1 6 -26 5 310.538 264.159 1 6 -26 6 23.5709 275.049 1 -6 26 -7 176.291 288.015 1 6 -26 8 7608.79 343.859 1 6 -26 9 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868.889 325.605 1 6 -23 2 2033.41 338.863 1 6 -23 3 2357.36 345.857 1 6 -23 4 187.059 296.670 1 -6 23 -5 318.034 315.044 1 6 -23 6 2576.46 344.247 1 6 -23 7 2567.87 355.048 1 6 -23 8 13018.5 453.883 1 -6 23 -9 2369.35 344.647 1 6 -23 10 503.801 331.586 1 6 -23 11 5673.57 384.711 1 -6 23 -12-122.509 314.384 1 -6 23 -13 1085.71 347.995 1 -6 23 -14 15594.2 1345.21 1 -6 23 -15 218.016 290.689 1 6 -23 16 8182.01 379.554 1 -6 23 -17 1158.84 295.951 1 6 -23 18 1529.50 293.684 1 -6 23 -19 142.927 269.242 1 -6 23 -20 366.695 249.517 1 -6 23 -21 1844.84 243.267 1 6 -23 22 1352.15 209.984 1 -6 23 -23 2204.12 241.945 1 6 -22 -8 154.914 133.598 1 -6 8 22 423.373 230.158 -2 6 -22 -8 423.373 230.158 1 -6 22 7 179.150 172.559 1 6 -22 -6 1951.93 210.712 1 6 -22 -5 33.9186 196.236 1 6 -22 -4 2197.52 221.985 1 -6 4 22 2059.30 374.633 -2 6 -22 -4 2059.30 374.633 1 6 -22 -3 229.058 305.276 1 6 -22 -2 14591.9 445.459 1 6 -22 -1-7.60014 328.066 1 6 -22 0 225.488 267.682 1 6 -22 1 910.653 335.378 1 6 -22 2 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6246.98 879.351 1 6 -9 -8 140998. 2642.43 1 -6 9 7 26.7518 672.798 1 -6 9 6 83412.3 1857.88 1 6 -9 -5 90284.4 2193.51 1 6 -9 -4 896.053 642.169 1 6 -9 -3 666.639 543.046 1 6 -9 -2 19778.7 860.602 1 6 -9 -1 3208.57 615.511 1 6 -9 0 46334.0 1380.21 1 6 -9 1 6043.37 607.862 1 6 -9 2 41148.5 1121.37 1 -6 9 -3 3258.00 466.964 1 -6 9 -4 10342.7 714.713 1 6 -9 5 23244.1 1000.95 1 -6 9 -6 47655.2 1639.54 1 6 -9 7 33341.0 1218.43 1 6 -9 8 7323.38 781.006 1 -6 9 -9 77.6592 608.441 1 -6 9 -10 22024.6 1184.87 1 -6 9 -11 18537.6 1283.03 1 -6 9 -12 1639.90 769.795 1 6 -9 13 5180.35 1168.48 1 6 -9 14 11043.4 783.117 1 -6 9 -15 2807.37 604.255 1 -6 9 -16 4528.08 505.712 1 -6 9 -17 210.531 392.131 1 6 -9 18 54160.4 836.428 1 -6 9 -19 1065.57 374.993 1 6 -9 20 2497.70 384.644 1 -6 9 -21 14951.9 493.888 1 6 -9 22 243.756 289.377 1 -6 9 -23 9217.90 338.668 1 -6 9 -24 1358.83 203.597 1 6 -8 -22 1001.06 238.300 1 -6 8 21 2517.80 291.813 1 -6 8 20 2643.91 301.919 1 -6 8 19 1907.30 321.514 1 -6 19 8 1758.22 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1 -6 5 21 10502.2 409.759 1 6 -5 -20 518.718 342.336 1 6 -5 -19 23810.7 567.060 1 -6 5 18 1450.18 385.915 1 -6 5 17 3142.34 372.928 1 -6 5 16 3392.08 679.944 1 -6 5 15 405.073 481.806 1 -6 5 14 5907.19 1073.52 1 -6 5 13 36971.1 1773.75 1 6 -5 -12 2470.60 791.115 1 6 -5 -11 94066.7 2389.83 1 6 -5 -10 18366.6 1156.65 1 6 -5 -9 1636.24 625.466 1 6 -5 -8 190.170 525.141 1 6 -5 -7 39660.0 1159.19 1 6 -5 -6 2081.46 494.556 1 -6 5 5 63761.2 1285.29 1 6 -5 -4 68270.9 1034.56 1 -6 5 3 8295.48 468.822 1 -6 5 2 4064.80 339.653 1 6 -5 -1 46746.3 1008.83 1 -6 5 0 20758.1 519.481 1 6 -5 1 29560.4 739.183 1 6 -5 2 108068. 1721.88 1 -6 5 -3 19888.5 731.421 1 6 -5 4 51346.7 1087.40 1 -6 5 -5 176951. 1950.74 1 -6 5 -6 29995.2 1083.19 1 -6 5 -7 37244.1 1186.02 1 -6 5 -8 213.047 610.470 1 -6 5 -9 3023.08 791.953 1 -6 5 -10 11662.0 1159.94 1 -6 5 -11 10283.0 1202.31 1 -6 5 -12-49.4635 801.155 1 -6 5 -13 11447.8 1144.69 1 -6 5 -14 536.780 593.553 1 6 -5 15 11423.3 836.888 1 -6 5 -16 11243.0 744.730 1 6 -5 17 14010.6 553.455 1 -6 5 -18 8106.36 1164.01 1 6 -5 19 867.795 389.571 1 6 -5 20 1791.33 319.259 1 6 -5 21 1159.75 278.644 1 -6 5 -22 6235.12 278.629 1 6 -5 23 3564.07 197.449 1 6 -4 -25 310.882 202.053 1 6 -4 -24 905.351 259.064 1 6 -4 -23 337.092 248.215 1 6 -4 -22 886.053 296.924 1 -6 4 21 1059.08 338.195 1 -6 4 20 13870.7 483.325 1 -6 4 19 1324.37 341.841 1 -6 4 18 21513.1 548.471 1 -6 4 17 18673.5 494.353 1 -6 4 16 74039.5 856.196 1 -6 4 15 27593.3 851.379 1 -6 4 14 172182. 3348.04 1 6 -4 -13 10105.1 1192.34 1 6 -4 -12 1333.46 708.475 1 6 -4 -11 209.733 647.952 1 -6 4 10 1735.97 660.321 1 6 -4 -9 1402.47 575.494 1 6 -4 -8 15427.8 778.641 1 -6 4 7 363.981 458.768 1 6 -4 -6 5416.49 556.234 1 6 -4 -5 1280.54 411.657 1 6 -4 -4 45920.1 938.417 1 6 -4 -3 95510.9 1265.21 1 -6 4 2 249902. 1681.95 1 -6 4 1 141065. 1410.89 1 6 -4 0 23823.2 692.471 1 -6 4 -1 67160.9 921.992 1 -6 4 -2 35260.7 781.372 1 6 -4 3 56759.4 1092.79 1 6 -4 4 3433.55 450.360 1 -6 4 -5 70071.6 1015.30 1 6 -4 6 54354.0 1474.49 1 6 -4 7 25569.8 1141.57 1 6 -4 8 2066.20 702.373 1 -6 4 -9 2366.28 728.283 1 -6 4 -10 7000.30 927.644 1 6 -4 11 21505.4 1270.93 1 -6 4 -12 23476.7 1425.73 1 -6 4 -13 1283.45 949.467 1 6 14 -5 5126.97 957.281 -2 -6 4 -13 5126.97 957.281 1 6 -4 14 24145.9 901.862 1 6 15 -5 24732.0 1477.62 -2 -6 4 -14 24732.0 1477.62 1 -6 4 -15 2569.25 495.771 1 6 -4 16 12255.3 544.402 1 6 -4 17 1513.31 422.608 1 -6 4 -18 2465.79 386.284 1 -6 -19 5 2179.40 686.340 -2 6 -4 18 2179.40 686.340 1 6 -4 19 147.428 364.050 1 6 -4 20 17446.0 965.628 1 6 -4 21 100.194 254.867 1 6 -4 22 15071.6 304.541 1 6 -4 23 389.214 204.704 1 6 -3 -25 1318.41 252.119 1 6 -3 -24 752.696 299.048 1 6 -3 -23 2898.81 290.846 1 6 -3 -22 2397.40 319.136 1 6 -3 -21 18016.8 467.203 1 6 -3 -20 4091.53 388.840 1 6 -3 -19 3610.60 384.718 1 6 -3 -18 119.504 327.153 1 -6 3 17 555.392 480.666 1 6 -3 -16 17162.1 632.602 1 -6 3 15 148.418 880.716 1 6 -3 -14 19604.7 1283.80 1 6 -3 -13 24400.1 1267.29 1 6 -3 -12 126.944 670.150 1 6 -3 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36611.7 687.317 -2 -6 3 -16 36611.7 687.317 1 -6 3 -17 245.750 358.523 1 -6 -18 4 1427.89 666.056 -2 6 -3 17 1427.89 666.056 1 6 -3 18 5689.90 480.352 1 6 -3 19 4306.51 436.929 1 6 20 -4 4384.00 390.850 -2 -6 3 -19 4384.00 390.850 1 6 -3 20 11413.2 416.057 1 -6 3 -21 2512.37 244.354 1 -6 3 -22 1280.07 185.821 1 -6 2 26 1771.63 201.016 1 6 -2 -25 80.2530 273.275 1 6 -2 -24 2790.35 336.452 1 6 -2 -23 5593.89 324.137 1 6 -2 -22 15360.1 546.925 1 6 -2 -21 11433.1 473.479 1 6 -2 -20 106.164 347.736 1 6 -2 -19 1583.64 348.316 1 6 -2 -18 1287.07 344.937 1 6 -2 -17 180.063 442.828 1 6 -2 -16 16273.0 1308.28 1 -6 2 15 26198.3 1480.07 1 -6 14 3 51206.5 1596.91 -2 6 -2 -15 51206.5 1596.91 1 -6 2 14 4180.38 899.438 1 6 -2 -13 1485.86 705.827 1 6 -2 -12 10886.9 895.919 1 6 -2 -11 3896.31 685.552 1 6 -2 -10 66321.9 1535.06 1 6 -2 -9 556.246 478.549 1 6 -2 -8 2083.87 379.903 1 6 -2 -7 100948. 1181.71 1 -6 2 6 41186.4 716.368 1 6 -2 -5 296.651 282.863 1 6 -2 -4 85996.2 1272.16 1 6 -2 -3 23289.6 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1624.85 228.730 1 6 24 -10 5003.12 243.436 1 6 24 -9 3.57228 188.109 1 6 24 -8 514.858 168.069 1 6 24 -7 368.843 158.958 1 6 24 -6 966.924 170.019 1 6 24 -5 3599.56 176.418 1 6 25 -20 2143.21 168.386 1 6 25 -19 9070.74 343.263 1 6 25 -18 6801.68 301.910 1 6 25 -17 1692.68 194.817 1 6 25 -16 2241.01 203.365 1 6 25 -15 173.417 186.476 1 6 25 -14 842.083 188.728 1 6 25 -13 236.338 181.433 1 6 25 -12 407.817 182.254 1 6 25 -11 93.7501 166.017 1 6 25 -10 1238.75 168.844 1 6 25 -9 44.7325 136.591 1 6 26 -15 649.762 146.189 1 6 26 -14 463.299 142.918 1 7 -28 4 84.8428 164.667 1 7 -28 5 5893.83 226.549 1 7 -28 6 10.8547 155.722 1 7 -28 7 816.810 171.708 1 7 -28 8 71.6651 198.489 1 7 -28 9 2010.52 225.940 1 7 -28 10-70.1589 210.035 1 -7 28 -11 32.9652 207.913 1 -7 28 -12 840.810 301.407 1 -7 28 -13-42.3222 203.749 1 7 -28 14 3443.08 188.837 1 -7 28 -15-19.9217 171.191 1 -7 28 -16 1919.37 419.536 1 7 -27 1 64.5851 160.478 1 7 -27 2 909.222 163.260 1 7 -27 3 1409.69 218.712 1 7 -27 4 278.962 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341.205 1 -11 3 -15-17.4826 306.549 -2 11 16 -4-17.4826 306.549 1 -11 2 -15 6577.62 379.394 -2 11 16 -3 6577.62 379.394 1 -11 1 -15 3453.21 371.454 -2 11 16 -2 3453.21 371.454 1 -11 0 -15 1566.48 329.965 -2 11 16 -1 1566.48 329.965 1 -11 -1 -15 2113.04 311.192 -2 11 16 0 2113.04 311.192 1 -11 -2 -15 3333.80 297.711 -2 11 16 1 3333.80 297.711 1 -11 -3 -15 1082.23 236.143 -2 11 16 2 1082.23 236.143 1 11 17 -27 1781.62 204.963 1 -11 25 -16 1298.10 282.597 -2 11 17 -26 1298.10 282.597 1 -11 24 -16 3972.01 359.394 -2 11 17 -25 3972.01 359.394 1 -11 23 -16 2756.90 394.908 -2 11 17 -24 2756.90 394.908 1 -11 22 -16 10436.2 692.587 -2 11 17 -23 10436.2 692.587 1 -11 21 -16 215.411 445.807 -2 11 17 -22 215.411 445.807 1 -11 20 -16 2355.06 480.450 -2 11 17 -21 2355.06 480.450 1 -11 19 -16 1639.41 349.849 -2 11 17 -20 1639.41 349.849 1 -11 18 -16 1104.94 397.630 -2 11 17 -19 1104.94 397.630 1 -11 17 -16 4017.48 488.492 -2 11 17 -18 4017.48 488.492 1 -11 16 -16 994.495 461.768 -2 11 17 -17 994.495 461.768 1 -11 15 -16 6017.25 548.595 -2 11 17 -16 6017.25 548.595 1 -11 14 -16 9098.26 607.162 -2 11 17 -15 9098.26 607.162 1 -11 13 -16 1399.97 514.965 -2 11 17 -14 1399.97 514.965 1 11 -12 16 4700.87 558.910 -2 -11 -17 13 4700.87 558.910 1 11 -11 16 3682.74 538.463 -2 -11 -17 12 3682.74 538.463 1 -11 10 -16 1891.50 495.516 -2 11 17 -11 1891.50 495.516 1 11 -9 16 6739.15 517.056 -2 -11 -17 10 6739.15 517.056 1 -11 8 -16 2710.42 415.700 -2 11 17 -9 2710.42 415.700 1 -11 7 -16 2014.13 379.609 -2 11 17 -8 2014.13 379.609 1 -11 6 -16 64.9900 320.293 -2 11 17 -7 64.9900 320.293 1 -11 5 -16 1118.37 323.896 -2 11 17 -6 1118.37 323.896 1 -11 4 -16 4739.14 459.220 -2 11 17 -5 4739.14 459.220 1 -11 3 -16 664.902 367.673 -2 11 17 -4 664.902 367.673 1 -11 2 -16 6211.31 364.537 -2 11 17 -3 6211.31 364.537 1 -11 1 -16 1861.01 303.907 -2 11 17 -2 1861.01 303.907 1 -11 0 -16 3170.98 297.281 -2 11 17 -1 3170.98 297.281 1 -11 -1 -16 381.432 233.022 -2 11 17 0 381.432 233.022 1 11 17 1 367.092 175.162 1 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1459.35 350.427 -2 11 18 -9 1459.35 350.427 1 -11 7 -17 1562.53 321.808 -2 11 18 -8 1562.53 321.808 1 -11 6 -17 1210.13 285.369 -2 11 18 -7 1210.13 285.369 1 -11 5 -17 219.279 273.728 -2 11 18 -6 219.279 273.728 1 -11 4 -17 15336.2 1614.55 -2 11 18 -5 15336.2 1614.55 1 -11 3 -17 2494.38 553.059 -2 11 18 -4 2494.38 553.059 1 -11 2 -17 1412.85 265.761 -2 11 18 -3 1412.85 265.761 1 -11 1 -17 573.007 240.444 -2 11 18 -2 573.007 240.444 1 -11 0 -17 6264.19 251.774 -2 11 18 -1 6264.19 251.774 1 11 -24 18 2128.08 316.187 -2 -11 -19 25 2128.08 316.187 1 -11 23 -18 1839.70 302.491 -2 11 19 -24 1839.70 302.491 1 -11 22 -18 2510.47 354.052 -2 11 19 -23 2510.47 354.052 1 -11 21 -18 7560.49 422.759 -2 11 19 -22 7560.49 422.759 1 -11 20 -18 2228.36 440.619 -2 11 19 -21 2228.36 440.619 1 11 -19 18 1069.37 338.362 -2 -11 -19 20 1069.37 338.362 1 -11 18 -18 9993.16 535.167 -2 11 19 -19 9993.16 535.167 1 11 -17 18 8189.44 624.903 -2 -11 -19 18 8189.44 624.903 1 -11 16 -18 2549.60 418.878 -2 11 19 -17 2549.60 418.878 1 -11 15 -18 605.339 422.906 -2 11 19 -16 605.339 422.906 1 11 -14 18 3822.30 452.147 -2 -11 -19 15 3822.30 452.147 1 11 -13 18 491.811 422.622 -2 -11 -19 14 491.811 422.622 1 -11 12 -18 3522.85 439.792 -2 11 19 -13 3522.85 439.792 1 11 -11 18 2613.07 649.161 -2 -11 -19 12 2613.07 649.161 1 -11 10 -18 1041.12 343.328 -2 11 19 -11 1041.12 343.328 1 -11 9 -18 1216.57 324.031 -2 11 19 -10 1216.57 324.031 1 -11 8 -18 4945.62 333.745 -2 11 19 -9 4945.62 333.745 1 -11 7 -18 3231.04 296.228 -2 11 19 -8 3231.04 296.228 1 -11 6 -18 568.092 254.017 -2 11 19 -7 568.092 254.017 1 11 19 -6 3065.50 230.148 1 -11 5 -18 3184.07 261.419 -2 11 19 -6 3184.07 261.419 1 -11 4 -18 1784.76 229.922 -2 11 19 -5 1784.76 229.922 1 -11 3 -18 265.094 218.516 -2 11 19 -4 265.094 218.516 1 -11 2 -18 4430.99 218.143 -2 11 19 -3 4430.99 218.143 1 -11 23 -19 2662.59 317.131 -2 11 20 -24 2662.59 317.131 1 -11 22 -19 7915.16 388.041 -2 11 20 -23 7915.16 388.041 1 -11 21 -19 409.205 355.949 -2 11 20 -22 409.205 355.949 1 11 -20 19 1381.50 393.419 -2 -11 -20 21 1381.50 393.419 1 11 -19 19 3313.00 322.615 -2 -11 -20 20 3313.00 322.615 1 -11 18 -19 1331.09 296.549 -2 11 20 -19 1331.09 296.549 1 -11 17 -19 5303.92 394.896 -2 11 20 -18 5303.92 394.896 1 11 -16 19 804.308 350.697 -2 -11 -20 17 804.308 350.697 1 11 -15 19 1626.43 366.742 -2 -11 -20 16 1626.43 366.742 1 11 -14 19 5767.97 401.165 -2 -11 -20 15 5767.97 401.165 1 11 -13 19 2636.52 571.246 -2 -11 -20 14 2636.52 571.246 1 -11 12 -19 6872.61 378.842 -2 11 20 -13 6872.61 378.842 1 -11 11 -19 1272.84 304.886 -2 11 20 -12 1272.84 304.886 1 -11 10 -19 400.154 277.803 -2 11 20 -11 400.154 277.803 1 -11 9 -19-60.8798 250.643 -2 11 20 -10-60.8798 250.643 1 -11 8 -19 541.478 232.367 -2 11 20 -9 541.478 232.367 1 -11 7 -19 6984.66 284.838 -2 11 20 -8 6984.66 284.838 1 -11 6 -19 1522.32 218.907 -2 11 20 -7 1522.32 218.907 1 -11 5 -19 1101.55 185.094 -2 11 20 -6 1101.55 185.094 1 -11 4 -19 2383.80 188.036 -2 11 20 -5 2383.80 188.036 1 11 -21 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1 -11 16 -21 142.986 211.397 -2 11 22 -17 142.986 211.397 1 -11 15 -21 5615.97 257.106 -2 11 22 -16 5615.97 257.106 1 -11 14 -21 771.820 220.933 -2 11 22 -15 771.820 220.933 1 -11 13 -21 1282.28 225.224 -2 11 22 -14 1282.28 225.224 1 -11 12 -21 789.901 216.229 -2 11 22 -13 789.901 216.229 1 -11 11 -21 2644.29 229.086 -2 11 22 -12 2644.29 229.086 1 -12 -3 28 1898.84 201.199 -2 12 -27 2 1898.84 201.199 1 -12 -4 28 541.856 211.635 -2 12 -27 3 541.856 211.635 1 -12 -5 28 1080.33 238.796 -2 12 -27 4 1080.33 238.796 1 -12 -6 28 5683.12 304.403 -2 12 -27 5 5683.12 304.403 1 -12 -7 28 2920.09 290.977 -2 12 -27 6 2920.09 290.977 1 -12 -8 28 259.403 271.702 -2 12 -27 7 259.403 271.702 1 -12 -9 28 2482.19 301.375 -2 12 -27 8 2482.19 301.375 1 -12 -10 28 4504.12 319.978 -2 12 -27 9 4504.12 319.978 1 -12 -11 28 7828.49 354.951 -2 12 -27 10 7828.49 354.951 1 -12 -12 28 3080.37 296.592 -2 12 -27 11 3080.37 296.592 1 -12 -13 28 2133.09 274.226 -2 12 -27 12 2133.09 274.226 1 -12 0 27-29.6548 188.413 -2 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3255.05 269.000 -2 12 -25 -1 3255.05 269.000 1 -12 -1 26 11813.0 432.396 -2 12 -25 0 11813.0 432.396 1 -12 -2 26 1002.12 299.198 -2 12 -25 1 1002.12 299.198 1 -12 -3 26 18133.1 613.105 -2 12 -25 2 18133.1 613.105 1 -12 -4 26 2452.75 355.012 -2 12 -25 3 2452.75 355.012 1 -12 -5 26 2237.74 362.820 -2 12 -25 4 2237.74 362.820 1 -12 -6 26 5058.57 407.322 -2 12 -25 5 5058.57 407.322 1 -12 -7 26 203.309 135.542 -2 12 -25 6 203.309 135.542 1 -12 -8 26 7794.21 451.309 -2 12 -25 7 7794.21 451.309 1 -12 -9 26 2489.55 392.917 -2 12 -25 8 2489.55 392.917 1 -12 -10 26 3086.27 370.302 -2 12 -25 9 3086.27 370.302 1 -12 -11 26 6009.20 420.153 -2 12 -25 10 6009.20 420.153 1 -12 -12 26 1175.38 362.234 -2 12 -25 11 1175.38 362.234 1 12 13 -26 1305.71 339.496 -2 -12 25 -12 1305.71 339.496 1 12 14 -26 2891.10 352.315 -2 -12 25 -13 2891.10 352.315 1 12 15 -26 7300.81 395.584 -2 -12 25 -14 7300.81 395.584 1 12 16 -26 2483.61 311.175 -2 -12 25 -15 2483.61 311.175 1 12 17 -26 1832.23 281.800 -2 -12 25 -16 1832.23 281.800 1 -12 4 25 1704.04 219.557 -2 12 -24 -5 1704.04 219.557 1 -12 3 25 313.791 205.841 -2 12 -24 -4 313.791 205.841 1 -12 2 25 2382.11 258.495 -2 12 -24 -3 2382.11 258.495 1 -12 1 25 2132.53 103.787 -2 12 -24 -2 2132.53 103.787 1 -12 0 25 2059.08 309.149 -2 12 -24 -1 2059.08 309.149 1 -12 -1 25 6849.86 390.828 -2 12 -24 0 6849.86 390.828 1 -12 -2 25 331.029 333.683 -2 12 -24 1 331.029 333.683 1 -12 -3 25 844.059 355.987 -2 12 -24 2 844.059 355.987 1 -12 -4 25 2240.08 386.060 -2 12 -24 3 2240.08 386.060 1 -12 -5 25 74.0338 139.309 -2 12 -24 4 74.0338 139.309 1 -12 -6 25 10370.9 504.775 -2 12 -24 5 10370.9 504.775 1 -12 -7 25 11895.1 494.569 -2 12 -24 6 11895.1 494.569 1 -12 -8 25 12936.9 662.307 -2 12 -24 7 12936.9 662.307 1 -12 -9 25 2044.05 406.949 -2 12 -24 8 2044.05 406.949 1 -12 -10 25 6075.08 581.402 -2 12 -24 9 6075.08 581.402 1 12 11 -25 2694.05 397.030 -2 -12 24 -10 2694.05 397.030 1 12 12 -25 6618.72 445.845 -2 -12 24 -11 6618.72 445.845 1 12 13 -25 8303.80 515.561 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605.051 1 13 -9 12 17519.9 669.393 -2 -13 -13 10 17519.9 669.393 1 13 -8 12 4742.50 593.585 -2 -13 -13 9 4742.50 593.585 1 13 -7 12 3763.62 503.320 -2 -13 -13 8 3763.62 503.320 1 -13 6 -12 7351.15 511.174 -2 13 13 -7 7351.15 511.174 1 13 13 -6 1184.79 364.358 1 -13 5 -12 1998.18 411.786 -2 13 13 -6 1998.18 411.786 1 13 13 -5 11216.5 485.551 1 -13 4 -12 12164.6 743.224 -2 13 13 -5 12164.6 743.224 1 13 13 -4 1221.61 343.313 1 -13 3 -12 2061.31 350.871 -2 13 13 -4 2061.31 350.871 1 -13 2 -12 1525.53 358.619 -2 13 13 -3 1525.53 358.619 1 -13 1 -12 2287.38 398.898 -2 13 13 -2 2287.38 398.898 1 -13 0 -12 3279.32 393.614 -2 13 13 -1 3279.32 393.614 1 -13 -1 -12 5709.93 390.967 -2 13 13 0 5709.93 390.967 1 -13 -2 -12 1252.98 323.640 -2 13 13 1 1252.98 323.640 1 -13 -3 -12 588.941 255.923 -2 13 13 2 588.941 255.923 1 -13 -4 -12 904.108 217.508 -2 13 13 3 904.108 217.508 1 13 14 -27 1818.46 262.896 1 13 14 -26 283.852 329.616 1 13 14 -25 2046.90 349.959 1 13 14 -24 6602.32 424.492 1 13 14 -23 16385.3 563.515 1 13 14 -22 1891.16 445.137 1 13 14 -21 9599.76 530.153 1 13 14 -20 155.793 352.555 1 13 14 -19 1572.49 392.754 1 13 14 -18 211.459 301.299 1 -13 17 -13 3324.50 635.913 -2 13 14 -18 3324.50 635.913 1 13 14 -17 2599.66 376.507 1 -13 16 -13 6105.41 659.540 -2 13 14 -17 6105.41 659.540 1 13 14 -16 2407.44 430.194 1 -13 15 -13 3562.83 510.795 -2 13 14 -16 3562.83 510.795 1 13 14 -15 1765.69 473.685 1 -13 14 -13 1659.11 447.854 -2 13 14 -15 1659.11 447.854 1 13 14 -14 283.459 428.989 1 13 -13 13 2018.76 550.232 -2 -13 -14 14 2018.76 550.232 1 13 14 -13 1555.13 572.113 1 13 -12 13 1927.00 530.332 -2 -13 -14 13 1927.00 530.332 1 -13 11 -13 15852.8 652.057 -2 13 14 -12 15852.8 652.057 1 13 14 -11 6302.52 342.786 1 13 -10 13 4941.94 582.736 -2 -13 -14 11 4941.94 582.736 1 13 -9 13 1466.30 513.798 -2 -13 -14 10 1466.30 513.798 1 13 -8 13 10264.1 558.358 -2 -13 -14 9 10264.1 558.358 1 13 14 -8 121.558 373.645 1 -13 7 -13 869.865 416.108 -2 13 14 -8 869.865 416.108 1 -13 6 -13 3340.88 422.324 -2 13 14 -7 3340.88 422.324 1 13 14 -6 633.340 325.925 1 -13 5 -13 1236.01 370.538 -2 13 14 -6 1236.01 370.538 1 13 14 -5 8799.98 419.407 1 -13 4 -13 9277.20 416.571 -2 13 14 -5 9277.20 416.571 1 13 14 -4 5946.32 370.457 1 -13 3 -13 8347.42 374.334 -2 13 14 -4 8347.42 374.334 1 13 14 -3 8104.79 384.770 1 13 14 -2 679.081 292.370 1 13 14 -1 5491.24 323.483 1 13 14 0 1123.17 250.536 1 13 14 1 6145.80 240.405 1 -13 -2 -13 6874.74 304.213 -2 13 14 1 6874.74 304.213 1 13 14 2 362.010 183.748 1 -13 -3 -13 784.563 191.587 -2 13 14 2 784.563 191.587 1 13 15 -26 3027.69 306.461 1 13 15 -25 1652.56 305.727 1 13 15 -24 1172.32 345.544 1 13 15 -23 22197.2 998.799 1 13 15 -22 688.704 393.797 1 13 15 -21 3271.05 456.591 1 13 15 -20 41.8286 333.994 1 13 15 -19 3429.24 401.282 1 13 15 -18 3129.98 397.384 1 13 15 -17 7837.83 456.791 1 13 15 -16 1335.02 444.846 1 13 -15 14 1781.42 477.474 -2 -13 -15 16 1781.42 477.474 1 13 15 -15 1254.29 461.897 1 13 -14 14 2069.65 508.676 -2 -13 -15 15 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3453.02 519.285 1 15 12 -20 3960.81 388.867 1 15 12 -19 10669.7 465.065 1 15 12 -18 12771.6 520.162 1 15 12 -17 5918.46 459.775 1 15 12 -16 403.685 434.353 1 -15 -12 15 1850.94 444.504 1 -15 -12 14 1346.24 435.821 1 -15 -12 13 18230.1 633.420 1 -15 -12 12 6700.84 433.835 1 15 12 -11 19686.7 527.654 1 -15 -12 10 615.622 405.830 1 15 12 -9 984.486 356.048 1 15 12 -8 4831.83 391.390 1 15 12 -7 1040.83 342.289 1 15 12 -6 69.6244 296.825 1 15 12 -5 5298.07 356.202 1 15 12 -4 988.733 282.838 1 15 12 -3 510.419 289.101 1 15 12 -2 119.333 268.975 1 15 12 -1 139.332 238.394 1 15 12 0 680.625 202.616 1 15 12 1 401.036 168.645 1 15 13 -26 106.061 284.060 1 15 13 -25 5016.44 374.232 1 15 13 -24 751.010 370.281 1 15 13 -23 2969.48 426.116 1 15 13 -22 323.676 386.364 1 15 13 -21 7466.04 1424.11 1 15 13 -20 218.639 331.230 1 15 13 -19 1635.24 376.742 1 15 13 -18 8364.73 476.125 1 -15 -13 17 253.804 387.670 1 -15 -13 16 380.551 389.780 1 -15 -13 15 4901.17 452.199 1 -15 -13 14 1337.12 413.393 1 -15 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14 -3 1392.61 211.604 1 15 14 -2 2957.57 204.440 1 -15 -15 24 337.181 255.153 1 -15 -15 23 1307.82 282.614 1 -15 -15 22-54.2166 300.527 1 -15 -15 21 2568.70 292.849 1 -15 -15 20 1013.62 305.512 1 -15 -15 19 3172.61 343.975 1 -15 -15 18 798.905 343.294 1 -15 -15 17 3390.00 373.673 1 15 15 -16 18224.8 498.214 1 -15 -15 15 141.637 345.579 1 -15 -15 14 5123.15 387.512 1 15 15 -13 593.054 343.078 1 15 15 -12 293.333 330.564 1 15 15 -11 1344.33 336.281 1 15 15 -10 467.716 257.000 1 15 15 -9 1440.20 253.638 1 15 15 -8 2435.99 259.024 1 15 15 -7 663.731 219.965 1 15 15 -6 1394.56 210.511 1 15 15 -5 724.361 208.625 1 15 15 -4 2994.31 209.185 1 -15 -16 23 74.3296 242.101 1 -15 -16 22 2088.52 285.757 1 -15 -16 21 239.917 239.141 1 -15 -16 20 163.950 260.568 1 -15 -16 19 3400.09 353.131 1 -15 -16 18 4594.47 355.588 1 -15 -16 17 137.373 297.472 1 -15 -16 16 12242.2 431.172 1 -15 -16 15 4523.20 327.125 1 15 16 -14 1048.12 304.695 1 15 16 -13 265.730 296.962 1 15 16 -12 2487.87 306.673 1 15 16 -11 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89.5959 -2 16 -22 -7 38.3854 89.5959 1 16 -22 -6 1661.45 165.866 1 -16 5 23 1967.96 248.131 -2 16 -22 -6 1967.96 248.131 1 16 -22 -5 1354.27 191.003 1 16 -22 -4 601.572 227.460 1 16 -22 -3 519.200 240.325 1 16 -22 -2 1912.97 270.087 1 16 -22 -1 4883.32 322.881 1 16 -22 0 616.383 265.080 1 16 -22 1 3843.37 319.548 1 16 -22 2 222.910 268.039 1 16 -22 3 183.020 275.290 1 16 -22 4 274.084 267.504 1 16 -22 5 231.788 261.495 1 16 -22 6 1040.57 265.614 1 16 -22 7 13272.8 1230.87 1 16 -22 8 8811.91 616.863 1 16 -22 9 27559.2 483.181 1 16 -22 10 3219.36 291.972 1 16 -22 11 5975.03 294.306 1 16 -22 12 596.494 219.676 1 16 -22 13 2039.77 205.896 1 -16 8 22 2278.40 190.374 -2 16 -21 -9 2278.40 190.374 1 -16 7 22 7316.05 400.598 -2 16 -21 -8 7316.05 400.598 1 -16 6 22 1113.08 251.304 -2 16 -21 -7 1113.08 251.304 1 16 -21 -6 4057.94 218.542 1 -16 5 22 3817.79 324.934 -2 16 -21 -6 3817.79 324.934 1 -16 4 22 5912.17 358.014 -2 16 -21 -5 5912.17 358.014 1 -16 3 22 4091.17 372.981 -2 16 -21 -4 4091.17 372.981 1 16 -21 -3 2440.62 282.553 1 16 -21 -2 2134.39 309.257 1 16 -21 -1 10149.1 329.729 1 16 -21 0 438.140 382.075 1 16 -21 1 610.557 257.602 1 16 -21 2 313.420 250.010 1 16 -21 3 213.114 252.076 1 16 -21 4 186.991 246.230 1 16 -21 5 752.610 339.575 1 16 -21 6 3221.89 276.887 1 16 -21 7 10219.0 577.352 1 16 -21 8 436.695 227.762 1 16 -21 9 10278.5 1013.82 1 16 -21 10 2988.05 228.730 1 16 -21 11 4.43805 183.783 1 16 -21 12 246.254 231.119 1 16 -21 13 4215.22 254.349 1 16 -20 -10 1444.00 157.311 1 -16 9 21 1676.53 209.490 -2 16 -20 -10 1676.53 209.490 1 16 -20 -9 5909.70 214.159 1 -16 8 21 5931.19 272.580 -2 16 -20 -9 5931.19 272.580 1 16 -20 -8 1147.47 194.961 1 -16 7 21 5293.94 316.575 -2 16 -20 -8 5293.94 316.575 1 -16 6 21 2761.56 308.430 -2 16 -20 -7 2761.56 308.430 1 -16 5 21 797.140 407.625 -2 16 -20 -6 797.140 407.625 1 -16 4 21 1372.67 369.677 -2 16 -20 -5 1372.67 369.677 1 -16 3 21 4040.36 413.740 -2 16 -20 -4 4040.36 413.740 1 16 -20 -3 197.440 222.658 1 -16 2 21 1982.30 428.366 -2 16 -20 -3 1982.30 428.366 1 16 -20 -2 546.003 270.538 1 16 -20 -1 10515.3 532.790 1 16 -20 0 1760.44 293.898 1 16 -20 1 193.939 279.793 1 16 -20 2 4870.05 409.040 1 16 -20 3 3610.15 349.055 1 16 -20 4 873.606 282.091 1 16 -20 5 400.352 278.757 1 16 -20 6 15997.3 401.697 1 16 -20 7 2676.12 323.415 1 16 -20 8 2091.42 268.003 1 16 -20 9 2532.98 290.095 1 16 -20 10 6647.13 1152.80 1 16 -20 11 2553.06 257.672 1 16 -20 12 189.524 216.284 1 16 -20 13 27.6480 192.275 1 -16 20 -14 2325.03 228.613 1 16 -19 -12 427.856 153.036 1 -16 11 20 790.201 172.705 -2 16 -19 -12 790.201 172.705 1 16 -19 -11 8726.61 246.961 1 -16 10 20 9342.96 1358.66 -2 16 -19 -11 9342.96 1358.66 1 16 -19 -10 1620.25 211.103 1 -16 9 20 2036.81 832.651 -2 16 -19 -10 2036.81 832.651 1 16 -19 -9 6882.53 275.419 1 -16 8 20 7423.88 324.042 -2 16 -19 -9 7423.88 324.042 1 16 -19 -8 3753.95 264.669 1 -16 7 20 5326.33 336.111 -2 16 -19 -8 5326.33 336.111 1 16 -19 -7 786.711 230.778 1 -16 6 20 717.868 314.733 -2 16 -19 -7 717.868 314.733 1 -16 5 20 447.497 379.967 -2 16 -19 -6 447.497 379.967 1 -16 4 20 3611.19 431.218 -2 16 -19 -5 3611.19 431.218 1 16 -19 -4 9078.06 322.487 1 -16 3 20 12059.6 526.429 -2 16 -19 -4 12059.6 526.429 1 16 -19 -3 703.734 248.202 1 -16 2 20 4334.68 486.793 -2 16 -19 -3 4334.68 486.793 1 16 -19 -2 3660.34 286.936 1 -16 1 20 4495.45 496.848 -2 16 -19 -2 4495.45 496.848 1 16 -19 -1 859.737 304.980 1 16 -19 0 8129.62 387.325 1 16 -19 1 2205.77 387.157 1 16 -19 2 7444.28 387.102 1 16 -19 3 5031.48 363.973 1 16 -19 4 13248.4 445.576 1 16 -19 5 1187.97 307.480 1 16 -19 6 13698.4 415.186 1 16 -19 7 1615.91 291.829 1 16 -19 8 10253.3 437.107 1 16 -19 9 1896.43 459.801 1 16 -19 10 2923.87 299.513 1 16 -19 11 5833.52 311.447 1 16 -19 12 256.958 237.586 1 16 -19 13 431.379 216.376 1 16 -19 14 1508.30 198.733 1 -16 19 -15 2429.98 209.791 1 16 -18 -13 189.099 171.375 1 -16 12 19 3870.86 192.245 -2 16 -18 -13 3870.86 192.245 1 16 -18 -12 3847.80 239.908 1 -16 11 19 5597.83 533.441 -2 16 -18 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7412.66 546.755 -2 16 -17 -3 7412.66 546.755 1 16 -17 -2 11440.0 428.759 1 -16 1 18 10782.1 605.984 -2 16 -17 -2 10782.1 605.984 1 16 -17 -1 3029.12 346.435 1 -16 0 18 2860.71 536.223 -2 16 -17 -1 2860.71 536.223 1 16 -17 0 9435.02 557.228 1 16 -17 1 11509.8 532.823 1 16 -17 2 153.459 335.514 1 16 -17 3 2517.29 361.634 1 16 -17 4 9184.33 443.962 1 16 -17 5 20721.8 523.011 1 16 -17 6 14226.0 1636.00 1 16 -17 7 411.449 308.062 1 16 -17 8 2307.74 324.700 1 16 -17 9 57.3752 303.436 1 16 -17 10 248.453 287.181 1 16 -17 11 8394.07 518.617 1 16 -17 12 5003.40 1157.16 1 16 -17 13 258.627 225.776 1 16 -17 14 1391.25 225.961 1 16 -17 15 1832.47 234.141 1 16 -16 -15 262.591 201.174 1 -16 14 17 336.604 172.887 -2 16 -16 -15 336.604 172.887 1 16 -16 -14 9241.94 318.707 1 -16 13 17 11931.9 687.722 -2 16 -16 -14 11931.9 687.722 1 -16 12 17 4079.56 415.412 -2 16 -16 -13 4079.56 415.412 1 -16 11 17 7173.51 515.730 -2 16 -16 -12 7173.51 515.730 1 16 -16 -11 3341.03 250.702 1 -16 10 17 4270.39 410.967 -2 16 -16 -11 4270.39 410.967 1 -16 9 17 458.767 334.900 -2 16 -16 -10 458.767 334.900 1 -16 8 17 1293.30 359.765 -2 16 -16 -9 1293.30 359.765 1 16 -16 -8 347.064 308.620 1 -16 7 17 86.0808 184.431 -2 16 -16 -8 86.0808 184.431 1 16 -16 -7 9045.34 386.971 1 -16 6 17 11535.0 551.702 -2 16 -16 -7 11535.0 551.702 1 16 -16 -6 777.974 308.405 1 -16 5 17 3296.88 497.520 -2 16 -16 -6 3296.88 497.520 1 16 -16 -5 2154.28 312.361 1 -16 4 17 2447.57 471.981 -2 16 -16 -5 2447.57 471.981 1 16 -16 -4 873.997 292.551 1 -16 3 17 599.389 488.248 -2 16 -16 -4 599.389 488.248 1 16 -16 -3 1609.73 307.829 1 -16 2 17 3287.15 545.128 -2 16 -16 -3 3287.15 545.128 1 16 -16 -2 6133.29 404.082 1 -16 1 17 6768.62 591.575 -2 16 -16 -2 6768.62 591.575 1 16 -16 -1 387.840 364.331 1 16 -16 0 169.657 370.748 1 16 -16 1 381.770 360.942 1 16 -16 2 13630.8 478.095 1 16 -16 3 122.088 340.401 1 16 -16 4 14659.8 506.003 1 16 -16 5 26904.7 588.930 1 16 -16 6 18340.9 530.319 1 16 -16 7 4971.03 436.841 1 16 -16 8 1316.80 502.387 1 16 -16 9 932.403 322.867 1 16 -16 10 1150.02 322.175 1 16 -16 11 3176.96 632.820 1 16 -16 12 847.624 324.516 1 16 -16 13 1305.32 253.065 1 16 -16 14 258.794 210.501 1 16 -16 15 249.875 175.830 1 16 -15 -16 1176.42 212.646 1 16 -15 -15 2826.30 272.614 1 -16 14 16 5156.45 435.890 -2 16 -15 -15 5156.45 435.890 1 -16 13 16 2231.55 366.206 -2 16 -15 -14 2231.55 366.206 1 -16 12 16 1773.37 305.152 -2 16 -15 -13 1773.37 305.152 1 -16 11 16 1857.79 351.806 -2 16 -15 -12 1857.79 351.806 1 16 -15 -11 71.2956 236.269 1 -16 10 16 7958.85 477.786 -2 16 -15 -11 7958.85 477.786 1 -16 9 16 7512.54 552.069 -2 16 -15 -10 7512.54 552.069 1 16 -15 -9 664.868 253.242 1 -16 8 16 1810.35 450.845 -2 16 -15 -9 1810.35 450.845 1 -16 7 16 2472.57 511.640 -2 16 -15 -8 2472.57 511.640 1 -16 6 16 16642.7 1208.51 -2 16 -15 -7 16642.7 1208.51 1 16 -15 -6 30.5339 353.214 1 -16 5 16 421.338 478.214 -2 16 -15 -6 421.338 478.214 1 16 -15 -5 2059.58 375.856 1 -16 4 16 3050.36 520.602 -2 16 -15 -5 3050.36 520.602 1 16 -15 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534.176 -2 16 0 -5 9223.46 534.176 1 16 0 -4 3011.78 431.686 1 -16 2 2 4714.17 503.422 -2 16 0 -4 4714.17 503.422 1 16 0 -3 3.31317 306.024 1 -16 1 2 451.352 479.851 -2 16 0 -3 451.352 479.851 1 16 0 -2 291.302 305.869 1 -16 0 2 1046.91 508.141 -2 16 0 -2 1046.91 508.141 1 16 0 -1 2548.75 344.611 1 16 0 0 17908.3 1370.41 1 16 0 1 6995.09 1191.27 1 16 0 2 7586.37 548.245 1 16 0 3 4525.78 1069.93 1 16 0 4 3336.96 1017.65 1 16 0 5 2021.04 310.427 1 16 0 6 498.381 287.739 1 16 0 7 3176.16 382.841 1 16 0 8 1786.84 321.747 1 16 10 -2 1994.53 395.497 -2 -16 0 -8 1994.53 395.497 1 16 0 9 657.706 272.219 1 16 11 -2 802.007 333.879 -2 -16 0 -9 802.007 333.879 1 16 0 10 3859.75 249.172 1 16 12 -2 4188.79 292.873 -2 -16 0 -10 4188.79 292.873 1 16 0 11 81.0477 164.958 1 16 13 -2 68.8016 200.317 -2 -16 0 -11 68.8016 200.317 1 16 1 -26 2.46234 287.652 1 16 1 -25 2209.38 362.943 1 16 1 -24-76.6293 374.271 1 16 1 -23 11468.8 421.696 1 16 1 -22 224.028 355.167 1 16 1 -21 5280.63 415.323 1 16 1 -20 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894.366 1 16 2 -7 331.968 364.839 1 -16 5 0 6859.09 477.989 -2 16 2 -7 6859.09 477.989 1 16 2 -6 6595.01 450.184 1 -16 4 0 10084.9 522.650 -2 16 2 -6 10084.9 522.650 1 16 2 -5 1914.16 350.239 1 -16 3 0 13866.1 535.522 -2 16 2 -5 13866.1 535.522 1 16 2 -4 522.810 317.638 1 -16 2 0 674.283 463.326 -2 16 2 -4 674.283 463.326 1 16 2 -3 666.208 327.729 1 -16 1 0 4341.31 500.096 -2 16 2 -3 4341.31 500.096 1 16 2 -2 1667.51 346.137 1 16 2 -1 11521.1 509.269 1 16 2 0 27076.7 1287.32 1 16 2 1 1138.52 354.948 1 16 2 2 2393.25 367.342 1 16 2 3 563.319 311.690 1 16 2 4 3779.34 349.349 1 16 2 5 3835.59 322.315 1 16 2 6 2340.90 332.331 1 16 2 7-74.5362 317.453 1 16 9 0 2721.32 362.090 -2 -16 -2 -7 2721.32 362.090 1 16 2 8 6093.58 328.461 1 16 10 0 6034.11 335.973 -2 -16 -2 -8 6034.11 335.973 1 16 2 9 799.788 227.004 1 16 11 0 1287.80 231.786 -2 -16 -2 -9 1287.80 231.786 1 16 3 -26 9939.57 388.531 1 16 3 -25 5170.19 402.387 1 16 3 -24 1262.61 399.271 1 16 3 -23 2663.24 366.920 1 16 3 -22 2526.84 378.126 1 16 3 -21 194.469 393.701 1 16 3 -20 1670.50 423.800 1 16 3 -19 7158.99 503.549 1 16 3 -18 837.567 356.026 1 16 3 -17 15771.8 489.776 1 16 3 -16 3517.05 427.745 1 16 3 -15 535.770 404.006 1 16 3 -14 1724.52 411.015 1 16 3 -13 3963.11 423.463 1 16 3 -12 543.232 359.067 1 16 3 -11 11228.2 472.299 1 16 3 -10 12798.3 667.030 1 16 3 -9 3673.34 361.881 1 16 3 -8 38805.2 1054.37 1 -16 6 -1 40016.5 681.802 -2 16 3 -8 40016.5 681.802 1 16 3 -7 1031.27 327.723 1 -16 5 -1 2092.30 426.142 -2 16 3 -7 2092.30 426.142 1 16 3 -6 26.9307 319.888 1 -16 4 -1 26.5765 179.375 -2 16 3 -6 26.5765 179.375 1 16 3 -5 176.580 330.785 1 -16 3 -1 907.828 431.815 -2 16 3 -5 907.828 431.815 1 16 3 -4 986.803 336.855 1 -16 2 -1 1302.75 456.350 -2 16 3 -4 1302.75 456.350 1 16 3 -3 7767.82 415.869 1 16 3 -2 6642.99 415.960 1 16 3 -1 2841.93 378.763 1 16 3 0 6698.73 693.372 1 16 3 1 5203.07 423.096 1 16 3 2 1174.15 346.149 1 16 3 3 2145.16 338.479 1 16 3 4 12335.3 429.263 1 16 3 5 3453.82 296.579 1 16 3 6 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445.546 -2 16 4 -6 6552.36 445.546 1 16 4 -5 1231.21 346.536 1 16 4 -4 6291.82 422.099 1 16 4 -3 6858.80 427.535 1 16 4 -2 9255.54 521.593 1 -16 0 -2 13314.7 635.418 -2 16 4 -2 13314.7 635.418 1 16 4 -1 6987.27 471.110 1 16 4 0 9411.04 627.402 1 16 4 1 159.141 349.116 1 16 4 2 2396.10 376.000 1 16 4 3 1286.74 325.752 1 16 4 4 1402.84 295.026 1 16 4 5 8814.48 476.103 1 16 4 6 80.7136 249.415 1 16 8 2 2652.56 312.395 -2 -16 -4 -6 2652.56 312.395 1 16 4 7 958.799 254.974 1 16 9 2 6344.42 266.626 -2 -16 -4 -7 6344.42 266.626 1 16 4 8 84.9052 146.589 1 16 5 -26 10478.3 409.347 1 16 5 -25 9267.63 446.095 1 16 5 -24 380.850 407.607 1 16 5 -23 5051.88 473.517 1 16 5 -22 194.429 453.881 1 16 5 -21 256.002 498.927 1 16 5 -20 28092.0 740.268 1 16 5 -19 3767.28 499.795 1 16 5 -18 7179.79 540.818 1 16 5 -17 906.722 413.772 1 16 5 -16-36.2702 411.326 1 16 5 -15 218.821 365.558 1 16 5 -14 19516.1 1375.42 1 16 5 -13 19531.7 535.409 1 16 5 -12 4159.34 400.788 1 16 5 -11 22223.3 789.043 1 16 5 -10 211.050 349.574 1 -16 8 -3 727.236 392.946 -2 16 5 -10 727.236 392.946 1 16 5 -9 117.722 332.931 1 -16 7 -3 563.278 389.017 -2 16 5 -9 563.278 389.017 1 16 5 -8 2788.46 376.461 1 -16 6 -3 3031.49 426.261 -2 16 5 -8 3031.49 426.261 1 16 5 -7 30.5327 320.964 1 16 5 -6 108.493 330.912 1 16 5 -5 18481.7 679.007 1 16 5 -4 134.381 352.948 1 16 5 -3 6264.83 417.196 1 16 5 -2 2832.57 366.446 1 -16 0 -3 4054.80 581.360 -2 16 5 -2 4054.80 581.360 1 16 5 -1 3362.15 436.899 1 16 5 0 1682.37 371.691 1 -16 -2 -3 1412.14 545.195 -2 16 5 0 1412.14 545.195 1 16 5 1 5187.89 540.855 1 16 5 2 91.2827 324.113 1 16 5 3 0.73716 286.304 1 16 5 4 98.8147 251.219 1 16 5 5 19472.5 1967.30 1 16 7 3 19932.7 407.744 -2 -16 -5 -5 19932.7 407.744 1 16 5 6 1670.69 192.320 1 16 8 3 1989.83 237.242 -2 -16 -5 -6 1989.83 237.242 1 16 5 7 2990.46 235.520 1 16 6 -26 30.5771 348.353 1 16 6 -25 1151.99 366.257 1 16 6 -24 919.145 436.404 1 16 6 -23 1778.66 449.641 1 16 6 -22 3222.65 493.213 1 16 6 -21 14409.4 1424.71 1 16 6 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16 7 -25 1794.07 380.448 1 16 7 -24 3037.15 426.224 1 16 7 -23 1325.79 450.205 1 16 7 -22 153.782 464.067 1 16 7 -21 16509.6 1380.13 1 16 7 -20 6295.03 571.180 1 16 7 -19 12035.0 473.206 1 16 7 -18-35.2002 388.885 1 16 7 -17 19033.5 572.670 1 16 7 -16 4086.25 453.284 1 16 7 -15 2.06878 397.483 1 16 7 -14 253.423 418.265 1 16 7 -13 4967.07 414.397 1 16 7 -12 2417.30 355.000 1 16 7 -11 4925.39 496.810 1 -16 9 -5 6830.71 412.719 -2 16 7 -11 6830.71 412.719 1 16 7 -10-39.8103 369.294 1 16 7 -9 663.639 387.131 1 16 7 -8 2259.96 381.178 1 16 7 -7 2709.10 395.124 1 16 7 -6 232.025 336.994 1 16 7 -5 3861.54 386.001 1 16 7 -4 1182.00 366.274 1 16 7 -3 239.249 338.080 1 16 7 -2 4572.35 425.241 1 16 7 -1 6777.01 436.131 1 -16 -1 -5 11620.4 610.498 -2 16 7 -1 11620.4 610.498 1 16 7 0 1009.89 340.532 1 -16 -2 -5 1616.87 496.473 -2 16 7 0 1616.87 496.473 1 16 7 1 2650.67 681.639 1 16 7 2 13535.9 1188.94 1 16 7 3 1762.95 261.355 1 16 7 4 294.304 199.398 1 16 7 5 232.394 156.336 1 16 8 -26 1014.20 342.808 1 16 8 -25 1046.26 377.705 1 16 8 -24 3004.00 426.794 1 16 8 -23 4001.29 464.288 1 16 8 -22 2337.93 495.889 1 16 8 -21 5792.87 681.533 1 16 8 -20 8726.42 451.188 1 16 8 -19 10542.7 461.056 1 16 8 -18 653.267 371.932 1 16 8 -17 19571.8 598.071 1 16 8 -16 10321.6 531.778 1 16 8 -15 33.5040 420.425 1 16 8 -14 1620.40 454.478 1 16 8 -13 2171.16 384.227 1 16 8 -12 233.202 366.371 1 16 8 -11 15221.6 506.347 1 16 8 -10 5294.23 462.048 1 16 8 -9 3003.62 431.939 1 16 8 -8 2960.75 408.284 1 16 8 -7 2313.39 400.558 1 16 8 -6 137.724 339.003 1 16 8 -5 11386.7 509.348 1 16 8 -4 3047.04 370.068 1 16 8 -3 7311.39 424.293 1 -16 1 -6 7622.11 553.236 -2 16 8 -3 7622.11 553.236 1 16 8 -2 11159.1 468.147 1 -16 0 -6 10714.4 582.682 -2 16 8 -2 10714.4 582.682 1 16 8 -1 732.330 330.085 1 -16 -1 -6 1011.59 477.712 -2 16 8 -1 1011.59 477.712 1 16 8 0 214.841 284.995 1 16 8 1 146.203 260.365 1 16 8 2 7852.63 892.163 1 16 8 3 1018.63 208.709 1 16 8 4 81.9337 154.586 1 16 9 -26 124.837 320.120 1 16 9 -25 208.019 382.357 1 16 9 -24 1420.60 441.481 1 16 9 -23 5482.87 495.236 1 16 9 -22 817.165 481.504 1 16 9 -21 203.529 506.022 1 16 9 -20 8.67733 307.360 1 16 9 -19 86.7308 341.996 1 16 9 -18 1637.65 378.011 1 16 9 -17 2524.95 432.652 1 16 9 -16 14218.6 585.867 1 16 9 -15 6743.64 509.059 1 16 9 -14 240.491 436.866 1 16 9 -13 6414.60 435.960 1 16 9 -12 3613.29 421.657 1 16 9 -11 6158.86 593.428 1 16 9 -10 4312.93 439.148 1 16 9 -9 1243.97 389.842 1 16 9 -8 13134.6 508.404 1 16 9 -7 634.863 371.189 1 16 9 -6 4898.26 410.775 1 16 9 -5 5141.39 394.467 1 16 9 -4 933.811 331.225 1 16 9 -3 245.580 283.498 1 -16 1 -7 2623.63 481.855 -2 16 9 -3 2623.63 481.855 1 16 9 -2 1772.50 321.688 1 -16 0 -7 3077.35 467.594 -2 16 9 -2 3077.35 467.594 1 16 9 -1 1616.75 301.401 1 -16 -1 -7 1433.29 427.415 -2 16 9 -1 1433.29 427.415 1 16 9 0 6746.12 328.521 1 16 9 1 5952.38 288.772 1 16 9 2 14635.2 1576.08 1 16 9 3 4028.70 439.053 1 16 10 -26 202.210 323.751 1 16 10 -25 4681.32 405.432 1 16 10 -24 2602.52 416.573 1 16 10 -23 4539.76 481.381 1 16 10 -22 7672.30 536.781 1 16 10 -21 33.1030 496.717 1 16 10 -20 937.819 320.926 1 16 10 -19 83.3302 335.852 1 16 10 -18 1096.23 376.071 1 16 10 -17 633.118 406.115 1 16 10 -16 25592.6 669.844 1 -16 -10 15 4221.97 456.143 1 -16 -10 14 2294.43 435.225 1 16 10 -13 180.832 353.344 1 16 10 -12 216.460 355.051 1 16 10 -11 469.703 382.604 1 16 10 -10 323.007 386.165 1 16 10 -9 526.485 389.517 1 16 10 -8 11698.9 490.366 1 16 10 -7 451.488 345.347 1 16 10 -6 1028.42 343.196 1 16 10 -5 2622.41 330.368 1 16 10 -4 10983.5 469.848 1 16 10 -3 8023.23 583.163 1 16 10 -2 663.594 303.092 1 -16 0 -8 1084.37 386.234 -2 16 10 -2 1084.37 386.234 1 16 10 -1 12098.7 662.017 1 16 10 0 278.668 224.194 1 16 10 1 168.671 186.155 1 16 10 2 3765.22 181.701 1 16 11 -26-14.6351 300.004 1 16 11 -25 5681.02 390.771 1 16 11 -24 65.4459 398.640 1 16 11 -23 8347.77 499.314 1 16 11 -22 8253.81 537.788 1 16 11 -21 654.819 491.700 1 16 11 -20 333.578 303.704 1 16 11 -19 4875.67 391.835 1 16 11 -18 7107.68 510.293 1 16 11 -17 2499.05 444.539 1 -16 -11 16 27177.6 672.095 1 -16 -11 15 8204.85 526.330 1 -16 -11 14 4335.44 551.758 1 16 11 -13 17253.3 559.888 1 16 11 -12 1570.56 375.339 1 16 11 -11 224.819 356.519 1 16 11 -10 12669.9 499.512 1 16 11 -9 754.891 351.606 1 16 11 -8 12235.2 466.299 1 16 11 -7 59.9541 303.636 1 16 11 -6 211.978 299.723 1 16 11 -5 330.851 275.704 1 16 11 -4 5941.40 306.664 1 16 11 -3 5422.24 335.947 1 16 11 -2 1961.70 275.250 1 16 11 -1 5151.99 269.121 1 16 11 0 890.482 194.853 1 16 11 1 29.0289 150.020 1 16 12 -25 546.712 335.294 1 16 12 -24 1124.27 385.396 1 16 12 -23-60.0360 412.098 1 16 12 -22 6047.89 479.443 1 16 12 -21 924.055 281.110 1 16 12 -20 2121.29 327.002 1 16 12 -19 7392.39 594.109 1 -16 -12 18 7993.32 517.283 1 -16 -12 17 1210.09 370.958 1 -16 -12 16 5228.23 495.192 1 -16 -12 15 5678.64 492.173 1 -16 -12 14 1550.62 403.823 1 -16 -12 13 178.399 380.378 1 -16 -12 12 2026.16 346.042 1 16 12 -11 14755.1 494.264 1 16 12 -10 663.491 317.287 1 16 12 -9 8988.37 419.401 1 16 12 -8 304.886 305.196 1 16 12 -7 521.538 283.079 1 16 12 -6-29.6673 260.910 1 16 12 -5 1243.37 258.538 1 16 12 -4 3077.43 289.136 1 16 12 -3 7705.85 314.642 1 16 12 -2 1689.31 216.052 1 16 12 -1 6030.75 234.963 1 16 13 -25-45.8424 289.700 1 -16 -13 24 995.946 387.866 1 16 13 -23-79.9875 372.117 1 16 13 -22 11116.1 472.061 1 -16 -13 21 7221.84 320.041 1 -16 -13 20 297.164 300.305 1 -16 -13 19 16479.2 622.468 1 -16 -13 18 171.550 344.119 1 -16 -13 17 452.216 346.188 1 -16 -13 16 3575.34 394.255 1 -16 -13 15 278.275 351.296 1 -16 -13 14-0.51442 355.770 1 -16 -13 13 1213.44 355.681 1 16 13 -12 1604.37 296.005 1 16 13 -11 4580.31 377.280 1 16 13 -10 1399.55 295.528 1 16 13 -9 690.794 288.342 1 16 13 -8 302.343 273.626 1 16 13 -7 4546.00 343.971 1 16 13 -6 1911.17 246.952 1 16 13 -5 206.285 197.539 1 16 13 -4 100.873 213.961 1 16 13 -3 5577.37 244.443 1 16 13 -2 20.9608 156.365 1 -16 -14 24 6.15578 210.083 1 -16 -14 23 549.569 250.559 1 -16 -14 22 2287.68 295.600 1 16 14 -21 9358.37 321.185 1 -16 -14 20 4620.41 326.117 1 -16 -14 19 16288.0 445.889 1 -16 -14 18 1993.66 330.055 1 -16 -14 17 201.615 317.194 1 -16 -14 16 1253.12 330.121 1 -16 -14 15 819.744 338.257 1 -16 -14 14 1043.93 339.270 1 16 14 -13 2254.15 361.760 1 16 14 -12 8496.56 1354.68 1 16 14 -11 392.241 252.772 1 16 14 -10 3501.64 443.752 1 16 14 -9 6534.59 307.616 1 16 14 -8 3734.99 267.370 1 16 14 -7 7811.62 928.823 1 16 14 -6 4576.71 259.159 1 -16 4 -12 5590.01 245.167 -2 16 14 -6 5590.01 245.167 1 16 14 -5 2160.59 217.673 1 16 14 -4 1825.99 188.174 1 -16 -15 23 450.193 254.426 1 -16 -15 22 734.582 244.739 1 -16 -15 21 2475.43 228.130 1 -16 -15 20 119.745 239.479 1 -16 -15 19 4704.35 273.956 1 -16 -15 18 299.093 278.834 1 -16 -15 17 98.8590 281.135 1 -16 -15 16 284.847 290.387 1 16 15 -15 141.161 288.956 1 16 15 -14 2559.36 321.125 1 16 15 -13 1463.66 292.427 1 16 15 -12 163.967 282.851 1 16 15 -11 3071.23 244.431 1 16 15 -10 133.373 211.009 1 16 15 -9 939.364 204.891 1 16 15 -8 651.833 187.270 1 16 15 -7-31.0772 162.374 1 16 15 -6 2967.77 190.668 1 -16 -16 21 532.355 222.779 1 -16 -16 20 2016.75 224.995 1 -16 -16 19 2885.07 254.898 1 -16 -16 18 94.6398 214.553 1 16 16 -17 51.9809 230.302 1 16 16 -16 212.012 234.887 1 16 16 -15 1371.82 262.643 1 16 16 -14 1181.07 261.171 1 16 16 -13 172.810 249.679 1 16 16 -12 334.673 231.330 1 16 16 -11 452.864 218.266 1 16 16 -10 91.3694 159.683 1 16 16 -9 2494.30 305.381 1 16 16 -8 5042.78 171.744 1 16 17 -19 4505.76 195.690 1 16 17 -18 878.181 187.086 1 16 17 -17 135.897 186.900 1 16 17 -16-18.4305 199.919 1 16 17 -15 9819.27 286.209 1 16 17 -14-31.3469 200.658 1 16 17 -13 4111.95 227.299 1 16 17 -12 6011.11 229.588 1 17 -24 -1 2747.97 161.256 1 17 -24 0 250.601 175.203 1 17 -24 1 62.9593 178.071 1 17 -24 2 1101.20 194.295 1 17 -24 3 111.916 184.605 1 17 -24 4 9177.75 265.692 1 17 -24 5 69.9558 174.871 1 17 -24 6 2127.55 179.462 1 17 -23 -4 4148.05 169.785 1 17 -23 -3 215.595 151.394 1 17 -23 -2-25.7960 190.211 1 17 -23 -1 1304.26 213.385 1 17 -23 0 574.434 215.297 1 17 -23 1 262.516 221.128 1 17 -23 2 4365.52 271.317 1 17 -23 3 3832.98 267.038 1 17 -23 4 24167.6 415.599 1 17 -23 5 1629.67 229.808 1 17 -23 6 4001.22 236.191 1 17 -23 7 1651.25 201.384 1 17 -23 8 82.2621 207.286 1 17 -23 9 318.157 200.642 1 17 -22 -6 1045.83 151.126 1 17 -22 -5 649.890 165.603 1 17 -22 -4 2569.39 235.069 1 17 -22 -3 68.2240 215.837 1 17 -22 -2 1302.97 248.266 1 17 -22 -1 3373.10 283.465 1 17 -22 0 286.271 253.594 1 17 -22 1 637.612 261.770 1 17 -22 2 961.116 270.329 1 17 -22 3 702.727 253.074 1 17 -22 4 11623.2 587.578 1 17 -22 5 320.357 242.743 1 17 -22 6 111.483 226.759 1 17 -22 7 402.536 212.333 1 17 -22 8 1571.63 255.499 1 17 -22 9 7318.60 301.899 1 17 -22 10 515.197 213.321 1 17 -22 11 4954.15 232.862 1 17 -21 -8 39.8601 133.846 1 17 -21 -7 5216.49 226.394 1 -17 5 23 10860.7 252.418 -2 17 -21 -7 10860.7 252.418 1 17 -21 -6 102.759 177.218 1 17 -21 -5 527.228 225.878 1 -17 3 23 1477.57 233.661 -2 17 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-20 -1 1300.94 234.866 1 -17 -1 22 2477.10 443.124 -2 17 -20 -1 2477.10 443.124 1 17 -20 0 450.965 226.864 1 -17 -2 22 2008.08 460.153 -2 17 -20 0 2008.08 460.153 1 17 -20 1 14546.8 397.154 1 17 -20 2 657.268 272.765 1 17 -20 3 59.4086 264.958 1 17 -20 4 3324.78 299.495 1 17 -20 5 1824.75 280.298 1 17 -20 6 3789.37 320.548 1 17 -20 7 2669.02 264.242 1 17 -20 8 9971.42 322.405 1 17 -20 9 125.062 218.427 1 17 -20 10 2826.29 233.978 1 17 -20 11-42.2434 180.019 1 17 -20 12 1825.07 177.586 1 17 -19 -11 372.404 156.852 1 -17 9 21 786.752 200.077 -2 17 -19 -11 786.752 200.077 1 17 -19 -10 1995.81 196.035 1 -17 8 21 2623.04 516.989 -2 17 -19 -10 2623.04 516.989 1 17 -19 -9 6601.78 243.635 1 -17 7 21 9318.11 517.258 -2 17 -19 -9 9318.11 517.258 1 -17 6 21 1242.25 277.156 -2 17 -19 -8 1242.25 277.156 1 -17 5 21 5451.20 329.214 -2 17 -19 -7 5451.20 329.214 1 -17 4 21 253.758 352.604 -2 17 -19 -6 253.758 352.604 1 -17 3 21 1285.60 391.383 -2 17 -19 -5 1285.60 391.383 1 17 -19 -4 832.267 249.401 1 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3652.80 667.109 -2 17 -12 -6 3652.80 667.109 1 17 -12 -5 222.568 399.508 1 -17 3 14 4497.44 541.990 -2 17 -12 -5 4497.44 541.990 1 17 -12 -4 4065.50 396.942 1 -17 2 14 10514.4 658.509 -2 17 -12 -4 10514.4 658.509 1 17 -12 -3 1399.14 366.326 1 -17 1 14 13027.6 642.783 -2 17 -12 -3 13027.6 642.783 1 17 -12 -2 7909.06 480.326 1 -17 0 14 8749.42 564.138 -2 17 -12 -2 8749.42 564.138 1 17 -12 -1 898.069 357.822 1 -17 -1 14 2813.66 538.376 -2 17 -12 -1 2813.66 538.376 1 17 -12 0 9019.76 463.012 1 -17 -2 14 9365.15 567.990 -2 17 -12 0 9365.15 567.990 1 17 -12 1 8903.98 418.051 1 -17 -3 14 8044.61 785.564 -2 17 -12 1 8044.61 785.564 1 17 -12 2 4382.35 376.126 1 -17 -4 14 4563.13 526.267 -2 17 -12 2 4563.13 526.267 1 17 -12 3 2338.39 394.046 1 -17 -5 14 2183.42 508.273 -2 17 -12 3 2183.42 508.273 1 17 -12 4 124.458 274.989 1 -17 -6 14 128.078 558.528 -2 17 -12 4 128.078 558.528 1 17 -12 5 4919.59 410.375 1 17 -12 6 486.116 342.823 1 -17 12 -7 2582.90 358.693 1 -17 12 -8 3985.12 352.675 1 -17 12 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28 0.36 0.00 -9 -1 28 0.05 0.00 -8 -1 28 -0.39 0.00 -7 -17 29 -0.23 0.00 -6 -17 29 0.10 0.00 -5 -17 29 -0.02 0.00 -4 -17 29 -0.12 0.00 -3 -17 29 0.01 0.00 -8 -16 29 0.12 0.00 -7 -16 29 0.19 0.00 -6 -16 29 -0.10 0.00 -5 -16 29 0.07 0.00 -4 -16 29 0.34 0.00 -3 -16 29 0.07 0.00 -2 -16 29 -0.02 0.00 -10 -15 29 -0.22 0.00 -9 -15 29 0.25 0.00 -8 -15 29 -0.26 0.00 -3 -15 29 -0.12 0.00 -2 -15 29 0.04 0.00 -1 -15 29 -0.16 0.00 -10 -14 29 -0.02 0.00 -9 -14 29 -0.13 0.00 -2 -14 29 -0.19 0.00 -1 -14 29 0.27 0.00 -11 -13 29 -0.18 0.00 -10 -13 29 0.27 0.00 -2 -13 29 0.20 0.00 -1 -13 29 -0.39 0.00 -12 -12 29 0.05 0.00 -11 -12 29 -0.19 0.00 -2 -12 29 0.10 0.00 -1 -12 29 0.22 0.00 -12 -11 29 -0.12 0.00 -11 -11 29 0.31 0.00 -5 -11 29 0.09 0.00 -2 -11 29 -0.37 0.00 -12 -10 29 -0.16 0.00 -3 -10 29 0.35 0.00 -2 -10 29 0.28 0.00 -12 -9 29 0.13 0.00 -3 -9 29 -0.37 0.00 -2 -9 29 -0.13 0.00 -12 -8 29 -0.04 0.00 -4 -8 29 -0.06 0.00 -3 -8 29 0.13 0.00 -12 -7 29 0.39 0.00 -11 -7 29 0.07 0.00 -5 -7 29 0.26 0.00 -4 -7 29 0.20 0.00 -12 -6 29 -0.51 0.00 -11 -6 29 0.28 0.00 -10 -6 29 -0.23 0.00 -7 -6 29 -0.14 0.00 -6 -6 29 -0.13 0.00 -5 -6 29 0.03 0.00 -11 -5 29 -0.11 0.00 -10 -5 29 0.16 0.00 -9 -5 29 0.35 0.00 -8 -5 29 0.30 0.00 -7 -5 29 -0.04 0.00 -6 -5 29 -0.20 0.00 -10 -4 29 0.00 0.00 -9 -4 29 -0.44 0.00 -8 -4 29 0.11 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.500 1.000 477 69 ' ' 2 0.422 0.743 0.484 28 4 ' ' 3 0.578 0.257 0.516 28 4 ' ' _platon_squeeze_details (replace by semicolon in column 1 when used as .sqf) TITL xs0367a P -1 R = 0.05 CELL 19.8184 23.5255 23.9366 112.27 106.52 102.11 SPGR P-1 # Solvent Accessible Volume = 538.4 # Electrons Found in S.A.V. = 76.8 # Note: Atoms in Void as Cxxx and Qxxx all others Q101 0.982 0.399 0.990 ! 2.48 eA-3 C102 0.809 0.498 0.078 ! 2.10 eA-3 Q103 0.035 0.592 0.914 ! 1.72 eA-3 Q104 0.052 0.578 0.972 ! 1.71 eA-3 Q105 0.509 0.685 0.556 ! 1.68 eA-3 C106 0.207 0.455 0.939 ! 1.58 eA-3 Q107 0.539 0.328 0.499 ! 1.39 eA-3 Q108 0.434 0.108 0.469 ! 1.39 eA-3 Q109 0.492 0.374 0.478 ! 1.39 eA-3 Q110 1.002 0.623 0.109 ! 1.28 eA-3 C111 0.577 0.271 0.517 ! 1.26 eA-3 Q112 0.974 0.406 0.937 ! 1.19 eA-3 Q113 0.270 0.447 0.883 ! 1.12 eA-3 Q114 0.811 0.420 0.539 ! 1.10 eA-3 Q115 0.166 0.609 0.601 ! 1.06 eA-3 Q116 0.129 0.555 0.469 ! 1.04 eA-3 Q117 0.377 0.843 0.828 ! 1.02 eA-3 Q118 0.489 0.586 0.461 ! 1.01 eA-3 C119 0.876 0.438 0.039 ! 1.00 eA-3 Q120 0.761 0.135 0.126 ! 0.96 eA-3 C121 0.203 0.470 0.984 ! 0.92 eA-3 Q122 0.070 0.048 0.374 ! 0.90 eA-3 Q123 0.591 0.944 0.533 ! 0.87 eA-3 Q124 0.509 0.455 0.086 ! 0.86 eA-3 Q125 0.777 0.757 0.111 ! 0.85 eA-3 Q126 0.531 0.606 0.618 ! 0.85 eA-3 Q127 0.953 1.001 0.594 ! 0.85 eA-3 Q128 0.098 0.024 0.391 ! 0.80 eA-3 Q129 0.463 0.420 0.407 ! 0.80 eA-3 Q130 0.850 0.968 0.604 ! 0.78 eA-3 C131 0.193 0.547 0.975 ! 0.76 eA-3 Q132 0.814 0.436 0.585 ! 0.76 eA-3 Q133 0.469 0.617 0.571 ! 0.75 eA-3 Q134 0.189 0.217 0.517 ! 0.73 eA-3 Q135 0.153 0.535 0.515 ! 0.72 eA-3 Q136 0.706 0.929 0.220 ! 0.72 eA-3 Q137 0.567 0.656 0.522 ! 0.71 eA-3 Q138 0.524 0.561 0.522 ! 0.70 eA-3 Q139 0.360 0.920 0.908 ! 0.69 eA-3 Q140 0.568 0.392 0.560 ! 0.69 eA-3 Q141 0.740 0.712 0.804 ! 0.68 eA-3 Q142 0.696 0.172 0.131 ! 0.68 eA-3 Q143 0.847 0.732 0.792 ! 0.68 eA-3 C144 0.310 0.548-0.002 ! 0.68 eA-3 Q145 0.290 0.320 0.852 ! 0.65 eA-3 Q146 0.608 0.116 0.110 ! 0.62 eA-3 Q147 0.846 0.469 0.877 ! 0.62 eA-3 Q148 0.536 0.484 0.885 ! 0.61 eA-3 Q149 0.771 0.375 0.851 ! 0.61 eA-3 Q150 0.703 0.039 0.733 ! 0.61 eA-3 Q151 0.660 0.610 0.067 ! 0.60 eA-3 Q152 0.092 0.024 0.007 ! 0.60 eA-3 Q153 0.587 0.633 0.563 ! 0.60 eA-3 Q154 0.069 0.261 0.537 ! 0.58 eA-3 C155 0.287 0.554 0.006 ! 0.57 eA-3 Q156 0.393 0.302 0.954 ! 0.57 eA-3 Q157 0.343 0.915 0.875 ! 0.57 eA-3 Q158 0.289 0.624 0.517 ! 0.57 eA-3 C159 0.333 0.577 0.053 ! 0.57 eA-3 Q160 0.650 0.741 0.031 ! 0.56 eA-3 Q161 0.546 0.593 0.547 ! 0.56 eA-3 Q162 0.426 0.894 0.890 ! 0.56 eA-3 Q163 0.025 0.226 0.131 ! 0.56 eA-3 Q164 0.473 0.407 0.875 ! 0.56 eA-3 Q165 0.353 0.694 0.345 ! 0.56 eA-3 Q166 0.930 0.993 0.984 ! 0.55 eA-3 C167 0.289 0.531 0.033 ! 0.55 eA-3 Q168 0.709 0.085 0.072 ! 0.55 eA-3 Q169 0.690 0.649 0.076 ! 0.54 eA-3 Q170 0.017 0.974 0.621 ! 0.54 eA-3 Q171 0.690 0.382 0.805 ! 0.54 eA-3 Q172 0.984 0.960 0.010 ! 0.54 eA-3 Q173 0.700 0.656 0.039 ! 0.53 eA-3 Q174 0.484 0.601 0.892 ! 0.53 eA-3 Q175 0.776 0.711 0.805 ! 0.53 eA-3 Q176 0.799 0.467 0.867 ! 0.53 eA-3 Q177 0.384 0.296 0.205 ! 0.52 eA-3 Q178 0.488 0.891 0.522 ! 0.52 eA-3 Q179 0.554 0.436 0.923 ! 0.51 eA-3 Q180 0.270 0.570 0.539 ! 0.51 eA-3 Q181 0.812 0.382 0.827 ! 0.51 eA-3 Q182 0.591 0.413 0.891 ! 0.51 eA-3 Q183 0.017 0.282 0.521 ! 0.50 eA-3 Q184 0.589 0.424 0.552 ! 0.50 eA-3 Q185 0.687 0.686 0.045 ! 0.50 eA-3 Q186 0.168 0.690 0.419 ! 0.50 eA-3 (replace by semicolon in column 1 when used as .sqf) ; _shelx_fab_checksum 57011 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 Cu1 Cu 0.56998(4) 0.03009(4) -0.22856(3) 0.03076(14) Uani 1 1 d . . . . . Cu2 Cu 0.39941(4) 0.03343(4) -0.26952(3) 0.03289(15) Uani 1 1 d . . . . . C1B C 0.6289(3) 0.1625(3) -0.2012(3) 0.0412(11) Uani 1 1 d . . . . . H1B H 0.6542 0.1659 -0.1592 0.049 Uiso 1 1 calc R U . . . C1A C 0.4493(3) 0.1683(3) -0.1811(3) 0.0490(15) Uani 1 1 d . . . . . H1A H 0.4228 0.1672 -0.2216 0.059 Uiso 1 1 calc R U . . . C2B C 0.6459(3) 0.2188(3) -0.2082(4) 0.0527(15) Uani 1 1 d . . . . . H2B H 0.6795 0.2600 -0.1717 0.063 Uiso 1 1 calc R U . . . C2A C 0.4820(5) 0.2283(5) -0.1246(4) 0.079(3) Uani 1 1 d . . . . . H2A H 0.4790 0.2675 -0.1261 0.095 Uiso 1 1 calc R U . . . C3B C 0.6120(3) 0.2132(3) -0.2706(4) 0.0536(16) Uani 1 1 d . . . . . H3B H 0.6243 0.2500 -0.2784 0.064 Uiso 1 1 calc R U . . . C3A C 0.5193(5) 0.2288(5) -0.0655(4) 0.092(4) Uani 1 1 d . . . . . H3A H 0.5409 0.2687 -0.0252 0.110 Uiso 1 1 calc R U . . . C4B C 0.5610(3) 0.1539(3) -0.3202(3) 0.0430(13) Uani 1 1 d . . . . . H4B H 0.5363 0.1493 -0.3628 0.052 Uiso 1 1 calc R U . . . C4A C 0.5248(4) 0.1723(5) -0.0655(3) 0.072(3) Uani 1 1 d . . . . . H4A H 0.5513 0.1725 -0.0255 0.086 Uiso 1 1 calc R U . . . C5B C 0.5446(3) 0.0993(3) -0.3088(2) 0.0310(10) Uani 1 1 d . . . . . C5A C 0.4912(3) 0.1139(4) -0.1246(3) 0.0499(16) Uani 1 1 d . . . . . C6B C 0.4880(3) 0.0335(3) -0.3621(2) 0.0303(9) Uani 1 1 d . . . . . H6B1 H 0.4861 0.0292 -0.4053 0.036 Uiso 1 1 calc R U . . . H6B2 H 0.5045 -0.0014 -0.3559 0.036 Uiso 1 1 calc R U . . . C6A C 0.4961(3) 0.0517(4) -0.1240(3) 0.0528(17) Uani 1 1 d . . . . . H6A1 H 0.4998 0.0549 -0.0807 0.063 Uiso 1 1 calc R U . . . H6A2 H 0.4491 0.0148 -0.1582 0.063 Uiso 1 1 calc R U . . . C7A C 0.5567(3) -0.0298(3) -0.1407(3) 0.0454(13) Uani 1 1 d . . . . . H7A1 H 0.6064 -0.0258 -0.1120 0.054 Uiso 1 1 calc R U . . . H7A2 H 0.5197 -0.0430 -0.1234 0.054 Uiso 1 1 calc R U . . . C7B C 0.3624(3) -0.0453(3) -0.4115(2) 0.0355(10) Uani 1 1 d . . . . . H7B1 H 0.3838 -0.0616 -0.4445 0.043 Uiso 1 1 calc R U . . . H7B2 H 0.3119 -0.0462 -0.4350 0.043 Uiso 1 1 calc R U . . . C8A C 0.5351(3) -0.0819(3) -0.2075(3) 0.0403(12) Uani 1 1 d . . . . . C8B C 0.3538(3) -0.0910(3) -0.3823(3) 0.0373(11) Uani 1 1 d . . . . . C9A C 0.5152(4) -0.1477(4) -0.2203(4) 0.0533(16) Uani 1 1 d . . . . . H9A H 0.5136 -0.1585 -0.1861 0.064 Uiso 1 1 calc R U . . . C9B C 0.3317(3) -0.1578(3) -0.4201(3) 0.0493(14) Uani 1 1 d . . . . . H9B H 0.3261 -0.1752 -0.4647 0.059 Uiso 1 1 calc R U . . . C10A C 0.4981(4) -0.1965(4) -0.2816(4) 0.0618(19) Uani 1 1 d . . . . . H10A H 0.4862 -0.2411 -0.2901 0.074 Uiso 1 1 calc R U . . . C10B C 0.3176(4) -0.1994(3) -0.3943(4) 0.0601(18) Uani 1 1 d . . . . . H10B H 0.3015 -0.2456 -0.4208 0.072 Uiso 1 1 calc R U . . . C11B C 0.3273(4) -0.1731(4) -0.3291(4) 0.0578(17) Uani 1 1 d . . . . . H11B H 0.3181 -0.2007 -0.3096 0.069 Uiso 1 1 calc R U . . . C11A C 0.4985(4) -0.1797(3) -0.3312(4) 0.0511(14) Uani 1 1 d . . . . . H11A H 0.4857 -0.2126 -0.3747 0.061 Uiso 1 1 calc R U . . . C12A C 0.5179(3) -0.1140(3) -0.3164(3) 0.0402(11) Uani 1 1 d . . . . . H12A H 0.5183 -0.1026 -0.3504 0.048 Uiso 1 1 calc R U . . . C12B C 0.3507(3) -0.1059(3) -0.2931(3) 0.0470(13) Uani 1 1 d . . . . . H12B H 0.3581 -0.0880 -0.2481 0.056 Uiso 1 1 calc R U . . . C13B C 0.3784(3) 0.0680(3) -0.3806(2) 0.0324(10) Uani 1 1 d . . . . . H13A H 0.3698 0.0569 -0.4269 0.039 Uiso 1 1 calc R U . . . H13B H 0.4141 0.1139 -0.3521 0.039 Uiso 1 1 calc R U . . . C13A C 0.6337(3) 0.0870(3) -0.0833(2) 0.0397(12) Uani 1 1 d . . . . . H13C H 0.6388 0.0867 -0.0411 0.048 Uiso 1 1 calc R U . . . H13D H 0.6346 0.1310 -0.0780 0.048 Uiso 1 1 calc R U . . . C14B C 0.3048(3) 0.0621(2) -0.3728(2) 0.0275(9) Uani 1 1 d . . . . . C14A C 0.6990(3) 0.0741(3) -0.0997(2) 0.0326(10) Uani 1 1 d . . . . . C15B C 0.2428(3) 0.0607(2) -0.4196(2) 0.0291(9) Uani 1 1 d . . . . . H15B H 0.2440 0.0593 -0.4594 0.035 Uiso 1 1 calc R U . . . C15A C 0.7592(3) 0.0730(3) -0.0550(2) 0.0371(11) Uani 1 1 d . . . . . H15A H 0.7599 0.0785 -0.0134 0.045 Uiso 1 1 calc R U . . . C16B C 0.1788(3) 0.0613(2) -0.4061(2) 0.0281(9) Uani 1 1 d . . . . . H16B H 0.1356 0.0608 -0.4367 0.034 Uiso 1 1 calc R U . . . C16A C 0.8191(3) 0.0637(3) -0.0716(2) 0.0371(11) Uani 1 1 d . . . . . H16A H 0.8615 0.0631 -0.0411 0.044 Uiso 1 1 calc R U . . . C17B C 0.1788(2) 0.0627(2) -0.3477(2) 0.0272(9) Uani 1 1 d . . . . . H17B H 0.1364 0.0648 -0.3370 0.033 Uiso 1 1 calc R U . . . C17A C 0.8169(3) 0.0554(2) -0.1319(2) 0.0336(10) Uani 1 1 d . . . . . H17A H 0.8582 0.0506 -0.1434 0.040 Uiso 1 1 calc R U . . . C18B C 0.2428(2) 0.0610(2) -0.3045(2) 0.0254(8) Uani 1 1 d . . . . . C18A C 0.7520(3) 0.0541(2) -0.1765(2) 0.0289(9) Uani 1 1 d . . . . . C19B C 0.1945(3) 0.0744(3) -0.2180(3) 0.0378(11) Uani 1 1 d . . . . . H19A H 0.1434 0.0584 -0.2527 0.045 Uiso 1 1 calc R U . . . H19B H 0.2114 0.1229 -0.1929 0.045 Uiso 1 1 calc R U . . . C20B C 0.1910(3) 0.0451(3) -0.1721(2) 0.0333(10) Uani 1 1 d . . . . . C19A C 0.7979(3) 0.0302(3) -0.2664(3) 0.0424(12) Uani 1 1 d D . . . . H19C H 0.7725 0.0076 -0.3151 0.051 Uiso 1 1 calc R U . A 1 H19D H 0.8190 0.0005 -0.2530 0.051 Uiso 1 1 calc R U . A 1 C20A C 0.8620(4) 0.0924(4) -0.2445(4) 0.0437(16) Uani 0.831(9) 1 d D U P B 1 C21A C 0.8498(5) 0.1438(4) -0.2547(4) 0.0507(18) Uani 0.831(9) 1 d D U P B 1 C22A C 0.9093(5) 0.1975(5) -0.2400(4) 0.064(2) Uani 0.831(9) 1 d D U P B 1 C23A C 0.9834(5) 0.2013(5) -0.2118(4) 0.071(2) Uani 0.831(9) 1 d D U P B 1 C24A C 0.9973(4) 0.1524(5) -0.1986(5) 0.062(2) Uani 0.831(9) 1 d D U P B 1 C25A C 0.9377(4) 0.1005(5) -0.2145(4) 0.0490(17) Uani 0.831(9) 1 d D U P B 1 F1A F 0.7792(4) 0.1411(4) -0.2807(4) 0.0597(15) Uani 0.831(9) 1 d D U P B 1 F2A F 0.8949(5) 0.2468(4) -0.2515(4) 0.096(3) Uani 0.831(9) 1 d D U P B 1 F3A F 1.0399(4) 0.2553(4) -0.1974(3) 0.104(3) Uani 0.831(9) 1 d D U P B 1 F4A F 1.0684(3) 0.1579(4) -0.1715(3) 0.086(2) Uani 0.831(9) 1 d D U P B 1 F5A F 0.9538(3) 0.0525(3) -0.2010(3) 0.0597(16) Uani 0.831(9) 1 d D U P B 1 C20G C 0.8735(9) 0.0844(15) -0.235(2) 0.046(4) Uani 0.169(9) 1 d D U P B 2 C21G C 0.8714(14) 0.1320(16) -0.2529(19) 0.049(4) Uani 0.169(9) 1 d D U P B 2 C22G C 0.9396(14) 0.1824(17) -0.232(2) 0.063(4) Uani 0.169(9) 1 d D U P B 2 C23G C 1.0067(14) 0.1771(19) -0.200(3) 0.065(4) Uani 0.169(9) 1 d D U P B 2 C24G C 1.0090(12) 0.1287(15) -0.1822(18) 0.059(4) Uani 0.169(9) 1 d D U P B 2 C25G C 0.9415(12) 0.0805(17) -0.203(2) 0.051(4) Uani 0.169(9) 1 d D U P B 2 F1G F 0.8046(15) 0.1344(18) -0.2811(18) 0.058(6) Uani 0.169(9) 1 d D U P B 2 F2G F 0.9376(19) 0.2293(15) -0.2505(16) 0.088(6) Uani 0.169(9) 1 d D U P B 2 F3G F 1.0743(15) 0.2259(16) -0.1806(15) 0.088(6) Uani 0.169(9) 1 d D U P B 2 F4G F 1.0748(12) 0.1238(17) -0.1541(15) 0.086(8) Uani 0.169(9) 1 d D U P B 2 F5G F 0.9454(15) 0.0305(13) -0.1870(15) 0.061(7) Uani 0.169(9) 1 d D U P B 2 C21B C 0.2528(3) 0.0619(3) -0.1165(3) 0.0358(10) Uani 1 1 d . . . . . C22B C 0.2490(3) 0.0364(3) -0.0734(2) 0.0405(12) Uani 1 1 d . . . . . C23B C 0.1812(4) -0.0062(3) -0.0856(3) 0.0409(12) Uani 1 1 d . . . . . C24B C 0.1186(3) -0.0255(3) -0.1411(3) 0.0413(12) Uani 1 1 d . . . . . C25B C 0.1240(3) 0.0006(3) -0.1834(2) 0.0362(10) Uani 1 1 d . . . . . N1B N 0.5796(2) 0.1039(2) -0.2491(2) 0.0310(8) Uani 1 1 d . . . . . N1A N 0.4528(2) 0.1115(3) -0.1823(2) 0.0384(10) Uani 1 1 d . . . . . N2B N 0.4111(2) 0.0236(2) -0.36260(19) 0.0295(8) Uani 1 1 d . . . . . N2A N 0.5610(2) 0.0364(2) -0.1360(2) 0.0368(9) Uani 1 1 d . . . . . N3A N 0.5363(2) -0.0654(2) -0.2554(2) 0.0333(8) Uani 1 1 d . . . . . N3B N 0.3637(2) -0.0639(2) -0.3175(2) 0.0360(9) Uani 1 1 d . . . . . N4B N 0.3050(2) 0.0607(2) -0.31684(19) 0.0275(7) Uani 1 1 d . . . . . N4A N 0.6936(2) 0.0631(2) -0.16061(19) 0.0297(8) Uani 1 1 d . . . . . N5B N 0.2455(2) 0.0569(2) -0.24835(19) 0.0298(8) Uani 1 1 d . . . . . H5B H 0.2794 0.0431 -0.2303 0.036 Uiso 1 1 calc R U . . . N5A N 0.7424(2) 0.0416(2) -0.2392(2) 0.0352(9) Uani 1 1 d . . . . . H5A H 0.6998 0.0404 -0.2649 0.042 Uiso 1 1 calc R U . . . F1B F 0.32004(18) 0.10427(17) -0.10366(16) 0.0462(7) Uani 1 1 d . . . . . F2B F 0.3107(2) 0.0549(2) -0.01968(16) 0.0550(9) Uani 1 1 d . . . . . F3B F 0.1766(3) -0.0303(2) -0.04399(18) 0.0574(10) Uani 1 1 d . . . . . F4B F 0.0534(2) -0.06929(19) -0.15474(18) 0.0555(9) Uani 1 1 d . . . . . F5B F 0.06132(18) -0.01893(19) -0.23659(15) 0.0472(8) Uani 1 1 d . . . . . Cu3 Cu 0.16498(4) 0.28960(4) 0.19371(3) 0.03362(15) Uani 1 1 d . . . . . Cu4 Cu 0.32702(4) 0.29229(3) 0.20126(3) 0.03120(14) Uani 1 1 d . . . . . C1C C 0.3481(3) 0.3971(3) 0.1699(3) 0.0443(12) Uani 1 1 d . . . . . H1C H 0.3500 0.3640 0.1328 0.053 Uiso 1 1 calc R U . . . C1D C 0.1433(4) 0.3387(4) 0.1014(3) 0.0523(15) Uani 1 1 d . . . . . H1D H 0.1382 0.3719 0.1362 0.063 Uiso 1 1 calc R U . . . C2C C 0.3607(4) 0.4598(4) 0.1751(4) 0.0603(18) Uani 1 1 d . . . . . H2C H 0.3700 0.4693 0.1421 0.072 Uiso 1 1 calc R U . . . C2D C 0.1336(5) 0.3439(5) 0.0446(4) 0.073(2) Uani 1 1 d . . . . . H2D H 0.1226 0.3799 0.0405 0.087 Uiso 1 1 calc R U . . . C3C C 0.3593(4) 0.5080(3) 0.2303(5) 0.067(2) Uani 1 1 d . . . . . H3C H 0.3700 0.5519 0.2367 0.080 Uiso 1 1 calc R U . . . C3D C 0.1403(5) 0.2952(6) -0.0065(4) 0.081(3) Uani 1 1 d . . . . . H3D H 0.1332 0.2968 -0.0468 0.098 Uiso 1 1 calc R U . . . C4D C 0.1571(4) 0.2457(4) 0.0020(3) 0.0588(19) Uani 1 1 d . . . . . H4D H 0.1622 0.2124 -0.0327 0.071 Uiso 1 1 calc R U . . . C4C C 0.3424(4) 0.4919(3) 0.2756(4) 0.0576(18) Uani 1 1 d . . . . . H4C H 0.3404 0.5244 0.3130 0.069 Uiso 1 1 calc R U . . . C5D C 0.1672(3) 0.2422(3) 0.0605(3) 0.0420(12) Uani 1 1 d . . . . . C5C C 0.3283(3) 0.4276(3) 0.2662(3) 0.0397(11) Uani 1 1 d . . . . . C6D C 0.1851(3) 0.1873(3) 0.0695(2) 0.0420(12) Uani 1 1 d . . . . . H6D1 H 0.1654 0.1483 0.0258 0.050 Uiso 1 1 calc R U . . . H6D2 H 0.1588 0.1757 0.0954 0.050 Uiso 1 1 calc R U . . . C6C C 0.3102(3) 0.4089(3) 0.3139(3) 0.0436(12) Uani 1 1 d . . . . . H6C1 H 0.3308 0.4486 0.3572 0.052 Uiso 1 1 calc R U . . . H6C2 H 0.3352 0.3779 0.3194 0.052 Uiso 1 1 calc R U . . . C7D C 0.2790(3) 0.1485(3) 0.1173(3) 0.0420(12) Uani 1 1 d . . . . . H7D1 H 0.3211 0.1387 0.1061 0.050 Uiso 1 1 calc R U . . . H7D2 H 0.2330 0.1086 0.0883 0.050 Uiso 1 1 calc R U . . . C7C C 0.2135(4) 0.3524(3) 0.3382(3) 0.0475(14) Uani 1 1 d . . . . . H7C1 H 0.1719 0.3645 0.3485 0.057 Uiso 1 1 calc R U . . . H7C2 H 0.2589 0.3747 0.3800 0.057 Uiso 1 1 calc R U . . . C8D C 0.2964(3) 0.1633(2) 0.1883(3) 0.0350(10) Uani 1 1 d . . . . . C8C C 0.1928(3) 0.2787(3) 0.3116(2) 0.0358(10) Uani 1 1 d . . . . . C9D C 0.2923(3) 0.1118(3) 0.2044(3) 0.0463(13) Uani 1 1 d . . . . . H9D H 0.2752 0.0676 0.1709 0.056 Uiso 1 1 calc R U . . . C9C C 0.1963(3) 0.2516(3) 0.3541(3) 0.0482(14) Uani 1 1 d . . . . . H9C H 0.2170 0.2793 0.4004 0.058 Uiso 1 1 calc R U . . . C10D C 0.3134(3) 0.1261(3) 0.2695(4) 0.0504(15) Uani 1 1 d . . . . . H10D H 0.3112 0.0921 0.2818 0.061 Uiso 1 1 calc R U . . . C10C C 0.1700(3) 0.1847(4) 0.3292(3) 0.0498(14) Uani 1 1 d . . . . . H10C H 0.1715 0.1654 0.3578 0.060 Uiso 1 1 calc R U . . . C11C C 0.1412(3) 0.1457(3) 0.2618(3) 0.0452(13) Uani 1 1 d . . . . . H11C H 0.1228 0.0991 0.2433 0.054 Uiso 1 1 calc R U . . . C11D C 0.3378(3) 0.1912(3) 0.3169(3) 0.0456(13) Uani 1 1 d . . . . . H11D H 0.3522 0.2022 0.3622 0.055 Uiso 1 1 calc R U . . . C12C C 0.1393(3) 0.1751(3) 0.2217(3) 0.0379(11) Uani 1 1 d . . . . . H12C H 0.1189 0.1479 0.1754 0.046 Uiso 1 1 calc R U . . . C12D C 0.3410(3) 0.2394(3) 0.2979(3) 0.0366(10) Uani 1 1 d . . . . . H12D H 0.3583 0.2838 0.3308 0.044 Uiso 1 1 calc R U . . . C13D C 0.3081(3) 0.2131(3) 0.0634(2) 0.0383(11) Uani 1 1 d . . . . . H13E H 0.2950 0.2456 0.0496 0.046 Uiso 1 1 calc R U . . . H13F H 0.2926 0.1712 0.0231 0.046 Uiso 1 1 calc R U . . . C13C C 0.1905(4) 0.4261(3) 0.2924(3) 0.0476(14) Uani 1 1 d . . . . . H13G H 0.2077 0.4486 0.2687 0.057 Uiso 1 1 calc R U . . . H13H H 0.2053 0.4599 0.3383 0.057 Uiso 1 1 calc R U . . . C14D C 0.3929(3) 0.2381(3) 0.1025(3) 0.0358(10) Uani 1 1 d . . . . . C14C C 0.1054(4) 0.3935(3) 0.2595(3) 0.0468(13) Uani 1 1 d . . . . . C15D C 0.4402(3) 0.2188(3) 0.0727(3) 0.0447(13) Uani 1 1 d . . . . . H15D H 0.4212 0.1887 0.0271 0.054 Uiso 1 1 calc R U . . . C15C C 0.0590(4) 0.4273(3) 0.2767(4) 0.0608(18) Uani 1 1 d . . . . . H15C H 0.0791 0.4711 0.3115 0.073 Uiso 1 1 calc R U . . . C16D C 0.5174(3) 0.2456(3) 0.1128(3) 0.0464(13) Uani 1 1 d . . . . . H16D H 0.5519 0.2333 0.0944 0.056 Uiso 1 1 calc R U . . . C16C C -0.0192(4) 0.3940(4) 0.2403(4) 0.0609(18) Uani 1 1 d . . . . . H16C H -0.0528 0.4163 0.2486 0.073 Uiso 1 1 calc R U . . . C17D C 0.5441(3) 0.2898(3) 0.1790(3) 0.0423(12) Uani 1 1 d . . . . . H17D H 0.5965 0.3086 0.2063 0.051 Uiso 1 1 calc R U . . . C17C C -0.0466(4) 0.3306(3) 0.1937(3) 0.0484(13) Uani 1 1 d . . . . . H17C H -0.0994 0.3076 0.1701 0.058 Uiso 1 1 calc R U . . . C18D C 0.4910(3) 0.3058(2) 0.2046(2) 0.0329(10) Uani 1 1 d . . . . . C18C C 0.0039(3) 0.2995(3) 0.1809(3) 0.0379(11) Uani 1 1 d . . . . . C19D C 0.5863(3) 0.3949(3) 0.3142(3) 0.0425(12) Uani 1 1 d . . . . . H19E H 0.6244 0.3742 0.3097 0.051 Uiso 1 1 calc R U . . . H19F H 0.5909 0.4110 0.3603 0.051 Uiso 1 1 calc R U . . . C19C C -0.0930(3) 0.1960(3) 0.0866(3) 0.0408(11) Uani 1 1 d . . . . . H19G H -0.1300 0.1981 0.1070 0.049 Uiso 1 1 calc R U . . . H19H H -0.0972 0.1495 0.0648 0.049 Uiso 1 1 calc R U . . . C20C C -0.1127(3) 0.2194(3) 0.0343(3) 0.0383(11) Uani 1 1 d . . . . . C20D C 0.6024(3) 0.4530(3) 0.3001(3) 0.0392(11) Uani 1 1 d . . . . . C21D C 0.5606(3) 0.4933(3) 0.3079(3) 0.0426(12) Uani 1 1 d . . . . . C21C C -0.1746(3) 0.2365(3) 0.0185(3) 0.0428(12) Uani 1 1 d . . . . . C22C C -0.1931(4) 0.2548(3) -0.0310(3) 0.0516(14) Uani 1 1 d . . . . . C22D C 0.5744(3) 0.5469(3) 0.2964(4) 0.0524(15) Uani 1 1 d . . . . . C23D C 0.6310(4) 0.5622(3) 0.2772(4) 0.0582(17) Uani 1 1 d . . . . . C23C C -0.1490(4) 0.2557(4) -0.0659(3) 0.0560(16) Uani 1 1 d . . . . . C24D C 0.6735(3) 0.5237(3) 0.2690(3) 0.0517(15) Uani 1 1 d . . . . . C24C C -0.0855(4) 0.2386(4) -0.0508(3) 0.0537(15) Uani 1 1 d . . . . . C25D C 0.6585(3) 0.4694(3) 0.2795(3) 0.0441(13) Uani 1 1 d . . . . . C25C C -0.0690(3) 0.2204(3) -0.0014(3) 0.0426(12) Uani 1 1 d . . . . . N1D N 0.1596(3) 0.2895(2) 0.1108(2) 0.0388(9) Uani 1 1 d . . . . . N1C N 0.3333(2) 0.3807(2) 0.2143(2) 0.0353(9) Uani 1 1 d . . . . . N2D N 0.2673(2) 0.2028(2) 0.1037(2) 0.0359(9) Uani 1 1 d . . . . . N2C N 0.2283(3) 0.3779(2) 0.2932(2) 0.0383(9) Uani 1 1 d . . . . . N3D N 0.3202(2) 0.2262(2) 0.2336(2) 0.0325(8) Uani 1 1 d . . . . . N3C N 0.1653(2) 0.2414(2) 0.24557(19) 0.0321(8) Uani 1 1 d . . . . . N4D N 0.4170(2) 0.2805(2) 0.1667(2) 0.0315(8) Uani 1 1 d . . . . . N4C N 0.0790(3) 0.3307(2) 0.2127(2) 0.0368(9) Uani 1 1 d . . . . . N5D N 0.5116(2) 0.3457(2) 0.2702(2) 0.0361(9) Uani 1 1 d . . . . . H5D H 0.4775 0.3413 0.2867 0.043 Uiso 1 1 calc R U . . . N5C N -0.0179(3) 0.2347(2) 0.1379(2) 0.0401(10) Uani 1 1 d . . . . . H5C H 0.0154 0.2153 0.1414 0.048 Uiso 1 1 calc R U . . . F1D F 0.50528(19) 0.48069(17) 0.32857(19) 0.0531(9) Uani 1 1 d . . . . . F1C F -0.22072(19) 0.2344(2) 0.04922(18) 0.0521(8) Uani 1 1 d . . . . . F2C F -0.2545(2) 0.2715(2) -0.0447(2) 0.0670(11) Uani 1 1 d . . . . . F2D F 0.5326(2) 0.58555(19) 0.3069(3) 0.0772(14) Uani 1 1 d . . . . . F3D F 0.6454(3) 0.6146(2) 0.2672(3) 0.0791(14) Uani 1 1 d . . . . . F3C F -0.1660(3) 0.2725(3) -0.1135(2) 0.0808(14) Uani 1 1 d . . . . . F4D F 0.7294(2) 0.5385(2) 0.2493(2) 0.0695(12) Uani 1 1 d . . . . . F4C F -0.0431(3) 0.2384(3) -0.0851(2) 0.0780(14) Uani 1 1 d . . . . . F5C F -0.0096(2) 0.2012(2) 0.00979(18) 0.0552(9) Uani 1 1 d . . . . . F5D F 0.70365(19) 0.43401(19) 0.2720(2) 0.0574(10) Uani 1 1 d . . . . . Cu5 Cu 0.08240(4) 0.27697(3) -0.47405(3) 0.02781(13) Uani 1 1 d . . . . . Cu6 Cu -0.07508(4) 0.25707(3) -0.45460(4) 0.03240(14) Uani 1 1 d . . . . . C1E C 0.0103(3) 0.3281(3) -0.3166(3) 0.0412(12) Uani 1 1 d . . . . . H1E H -0.0182 0.2876 -0.3210 0.049 Uiso 1 1 calc R U . . . C2E C 0.0611(4) 0.3766(3) -0.2541(3) 0.0516(14) Uani 1 1 d . . . . . H2E H 0.0686 0.3688 -0.2171 0.062 Uiso 1 1 calc R U . . . C3E C 0.1005(4) 0.4367(3) -0.2469(3) 0.0552(16) Uani 1 1 d . . . . . H3E H 0.1345 0.4716 -0.2046 0.066 Uiso 1 1 calc R U . . . C4E C 0.0896(3) 0.4450(3) -0.3023(3) 0.0472(14) Uani 1 1 d . . . . . H4E H 0.1156 0.4860 -0.2985 0.057 Uiso 1 1 calc R U . . . C5E C 0.0399(3) 0.3927(2) -0.3645(3) 0.0379(11) Uani 1 1 d . . . . . C6E C 0.0280(3) 0.3995(2) -0.4262(3) 0.0389(11) Uani 1 1 d . . . . . H6E1 H -0.0252 0.3738 -0.4577 0.047 Uiso 1 1 calc R U . . . H6E2 H 0.0375 0.4462 -0.4152 0.047 Uiso 1 1 calc R U . . . C7E C 0.0538(3) 0.3731(3) -0.5248(3) 0.0391(11) Uani 1 1 d . . . . . H7E1 H 0.0927 0.4081 -0.5237 0.047 Uiso 1 1 calc R U . . . H7E2 H 0.0067 0.3826 -0.5340 0.047 Uiso 1 1 calc R U . . . C8E C 0.0406(3) 0.3085(3) -0.5805(3) 0.0330(10) Uani 1 1 d . . . . . C9E C 0.0251(3) 0.3031(3) -0.6430(3) 0.0425(12) Uani 1 1 d . . . . . H9E H 0.0264 0.3406 -0.6497 0.051 Uiso 1 1 calc R U . . . C10E C 0.0076(3) 0.2420(3) -0.6958(3) 0.0475(13) Uani 1 1 d . . . . . H10E H -0.0037 0.2370 -0.7391 0.057 Uiso 1 1 calc R U . . . C11E C 0.0069(3) 0.1890(3) -0.6840(3) 0.0424(12) Uani 1 1 d . . . . . H11E H -0.0051 0.1468 -0.7190 0.051 Uiso 1 1 calc R U . . . C12E C 0.0244(3) 0.1988(3) -0.6196(3) 0.0344(10) Uani 1 1 d . . . . . H12E H 0.0247 0.1623 -0.6116 0.041 Uiso 1 1 calc R U . . . C13E C 0.1582(3) 0.4217(2) -0.4180(3) 0.0367(11) Uani 1 1 d . . . . . H13I H 0.1715 0.4305 -0.3717 0.044 Uiso 1 1 calc R U . . . H13J H 0.1638 0.4640 -0.4191 0.044 Uiso 1 1 calc R U . . . C14E C 0.2113(3) 0.3934(2) -0.4428(2) 0.0312(9) Uani 1 1 d . . . . . C15E C 0.2713(3) 0.4313(2) -0.4473(3) 0.0355(10) Uani 1 1 d . . . . . H15E H 0.2771 0.4751 -0.4395 0.043 Uiso 1 1 calc R U . . . C16E C 0.3226(3) 0.4034(3) -0.4634(2) 0.0362(10) Uani 1 1 d . . . . . H16E H 0.3649 0.4286 -0.4659 0.043 Uiso 1 1 calc R U . . . C17E C 0.3126(3) 0.3395(2) -0.4758(2) 0.0333(10) Uani 1 1 d . . . . . H17E H 0.3488 0.3207 -0.4846 0.040 Uiso 1 1 calc R U . . . C18E C 0.2478(3) 0.3029(2) -0.4750(2) 0.0293(9) Uani 1 1 d . . . . . C19E C 0.2830(3) 0.2048(2) -0.4941(3) 0.0366(10) Uani 1 1 d D . . . . H19I H 0.3106 0.2137 -0.5202 0.044 Uiso 1 1 calc R U . C 1 H19J H 0.2569 0.1567 -0.5147 0.044 Uiso 1 1 calc R U . C 1 C20E C 0.3392(3) 0.2291(3) -0.4240(3) 0.0388(10) Uani 0.280(15) 1 d D U P D 1 C21E C 0.3243(12) 0.2293(19) -0.3724(10) 0.046(4) Uani 0.280(15) 1 d D U P D 1 C22E C 0.3835(13) 0.2529(13) -0.3106(9) 0.050(3) Uani 0.280(15) 1 d D U P D 1 C23E C 0.4567(12) 0.2813(15) -0.3009(10) 0.056(4) Uani 0.280(15) 1 d D U P D 1 C24E C 0.4739(11) 0.2813(16) -0.3523(11) 0.053(4) Uani 0.280(15) 1 d D U P D 1 C25E C 0.4152(10) 0.257(3) -0.4122(12) 0.047(4) Uani 0.280(15) 1 d D U P D 1 F1E F 0.2538(12) 0.2029(13) -0.3821(11) 0.047(4) Uani 0.280(15) 1 d D U P D 1 F2E F 0.3616(14) 0.2486(12) -0.2633(9) 0.068(5) Uani 0.280(15) 1 d D U P D 1 F3E F 0.5136(14) 0.3033(12) -0.2399(9) 0.090(7) Uani 0.280(15) 1 d D U P D 1 F4E F 0.5462(11) 0.3092(15) -0.3402(13) 0.082(7) Uani 0.280(15) 1 d D U P D 1 F5E F 0.4379(15) 0.2599(13) -0.4605(10) 0.048(5) Uani 0.280(15) 1 d D U P D 1 C20H C 0.3392(3) 0.2291(3) -0.4240(3) 0.0388(10) Uani 0.720(15) 1 d D U P D 2 C21H C 0.3100(6) 0.2177(6) -0.3798(5) 0.0377(18) Uani 0.720(15) 1 d . U P D 2 C22H C 0.3546(7) 0.2342(5) -0.3170(5) 0.0468(19) Uani 0.720(15) 1 d . U P D 2 C23H C 0.4331(7) 0.2655(5) -0.2948(5) 0.054(2) Uani 0.720(15) 1 d . U P D 2 C24H C 0.4621(6) 0.2786(6) -0.3355(6) 0.053(2) Uani 0.720(15) 1 d . U P D 2 C25H C 0.4156(6) 0.2603(10) -0.3995(6) 0.047(2) Uani 0.720(15) 1 d . U P D 2 F1H F 0.2350(5) 0.1902(5) -0.4004(4) 0.0385(16) Uani 0.720(15) 1 d . U P D 2 F2H F 0.3271(6) 0.2225(4) -0.2760(3) 0.0609(19) Uani 0.720(15) 1 d . U P D 2 F3H F 0.4780(6) 0.2818(4) -0.2341(4) 0.081(3) Uani 0.720(15) 1 d . U P D 2 F4H F 0.5356(5) 0.3085(5) -0.3155(6) 0.078(3) Uani 0.720(15) 1 d . U P D 2 F5H F 0.4445(6) 0.2741(5) -0.4390(6) 0.052(2) Uani 0.720(15) 1 d . U P D 2 N1E N -0.0009(2) 0.3349(2) -0.3714(2) 0.0349(9) Uani 1 1 d . . . . . N2E N 0.0782(2) 0.37628(19) -0.4584(2) 0.0323(8) Uani 1 1 d . . . . . N3E N 0.0408(2) 0.2572(2) -0.5683(2) 0.0295(8) Uani 1 1 d . . . . . N4E N 0.1993(2) 0.33028(19) -0.45691(19) 0.0286(8) Uani 1 1 d . . . . . N5E N 0.2275(2) 0.2364(2) -0.4956(2) 0.0318(8) Uani 1 1 d . . . . . H5E H 0.1797 0.2125 -0.5100 0.038 Uiso 1 1 calc R U . . . C1F C 0.1601(3) 0.2941(2) -0.3466(2) 0.0304(9) Uani 1 1 d . . . . . H1F H 0.1882 0.3344 -0.3429 0.036 Uiso 1 1 calc R U . . . C2F C 0.1817(3) 0.2827(3) -0.2923(2) 0.0354(10) Uani 1 1 d . . . . . H2F H 0.2229 0.3150 -0.2523 0.043 Uiso 1 1 calc R U . . . C3F C 0.1426(3) 0.2242(3) -0.2978(3) 0.0362(10) Uani 1 1 d . . . . . H3F H 0.1564 0.2148 -0.2618 0.043 Uiso 1 1 calc R U . . . C4F C 0.0822(3) 0.1788(2) -0.3569(2) 0.0318(9) Uani 1 1 d . . . . . H4F H 0.0545 0.1378 -0.3619 0.038 Uiso 1 1 calc R U . . . C5F C 0.0627(2) 0.1937(2) -0.4088(2) 0.0263(8) Uani 1 1 d . . . . . C6F C -0.0033(3) 0.1456(2) -0.4736(2) 0.0290(9) Uani 1 1 d . . . . . H6F1 H 0.0076 0.1499 -0.5099 0.035 Uiso 1 1 calc R U . . . H6F2 H -0.0093 0.1002 -0.4806 0.035 Uiso 1 1 calc R U . . . C7F C -0.1330(3) 0.1165(2) -0.5439(2) 0.0319(10) Uani 1 1 d . . . . . H7F1 H -0.1830 0.1030 -0.5425 0.038 Uiso 1 1 calc R U . . . H7F2 H -0.1229 0.0761 -0.5658 0.038 Uiso 1 1 calc R U . . . C8F C -0.1353(3) 0.1523(2) -0.5841(2) 0.0304(9) Uani 1 1 d . . . . . C9F C -0.1587(3) 0.1175(3) -0.6529(2) 0.0360(10) Uani 1 1 d . . . . . H9F H -0.1680 0.0717 -0.6739 0.043 Uiso 1 1 calc R U . . . C10F C -0.1678(3) 0.1508(3) -0.6894(3) 0.0433(12) Uani 1 1 d . . . . . H10F H -0.1840 0.1282 -0.7359 0.052 Uiso 1 1 calc R U . . . C11F C -0.1529(3) 0.2177(3) -0.6571(3) 0.0444(13) Uani 1 1 d . . . . . H11F H -0.1590 0.2417 -0.6812 0.053 Uiso 1 1 calc R U . . . C12F C -0.1292(3) 0.2490(3) -0.5893(3) 0.0392(11) Uani 1 1 d . . . . . H12F H -0.1187 0.2950 -0.5674 0.047 Uiso 1 1 calc R U . . . C13F C -0.1025(3) 0.1375(2) -0.4323(2) 0.0319(9) Uani 1 1 d . . . . . H13K H -0.0605 0.1567 -0.3886 0.038 Uiso 1 1 calc R U . . . H13L H -0.1204 0.0891 -0.4509 0.038 Uiso 1 1 calc R U . . . C14F C -0.1659(3) 0.1612(2) -0.4242(2) 0.0309(9) Uani 1 1 d . . . . . C15F C -0.2246(3) 0.1240(3) -0.4170(2) 0.0367(11) Uani 1 1 d . . . . . H15F H -0.2283 0.0815 -0.4211 0.044 Uiso 1 1 calc R U . . . C16F C -0.2775(3) 0.1517(3) -0.4033(3) 0.0443(13) Uani 1 1 d . . . . . H16F H -0.3185 0.1278 -0.3984 0.053 Uiso 1 1 calc R U . . . C17F C -0.2706(3) 0.2138(3) -0.3969(3) 0.0461(13) Uani 1 1 d . . . . . H17F H -0.3054 0.2335 -0.3861 0.055 Uiso 1 1 calc R U . . . C18F C -0.2109(3) 0.2474(3) -0.4068(3) 0.0432(12) Uani 1 1 d . . . . . N5F N -0.2030(3) 0.3064(3) -0.4052(3) 0.0586(15) Uani 1 1 d D . . . . H5F H -0.1734 0.3199 -0.4225 0.070 Uiso 1 1 calc R U . E 1 C19F C -0.2413(16) 0.3498(16) -0.3759(10) 0.079(4) Uani 0.462(6) 1 d D U P F 1 H19K H -0.2431 0.3813 -0.3939 0.094 Uiso 0.462(6) 1 calc R U P F 1 H19L H -0.2938 0.3229 -0.3879 0.094 Uiso 0.462(6) 1 calc R U P F 1 C20F C -0.2014(10) 0.3860(14) -0.3039(9) 0.086(4) Uani 0.462(6) 1 d D U P F 1 C21F C -0.2384(11) 0.3905(12) -0.2634(9) 0.102(4) Uani 0.462(6) 1 d D U P F 1 C22F C -0.1995(11) 0.4310(11) -0.1951(9) 0.108(4) Uani 0.462(6) 1 d D U P F 1 C23F C -0.1266(12) 0.4724(12) -0.1700(10) 0.122(5) Uani 0.462(6) 1 d D U P F 1 C24F C -0.0862(10) 0.4696(10) -0.2087(9) 0.107(4) Uani 0.462(6) 1 d D U P F 1 C25F C -0.1262(10) 0.4279(10) -0.2751(9) 0.098(4) Uani 0.462(6) 1 d D U P F 1 F1F F -0.3115(11) 0.3567(14) -0.2914(14) 0.129(7) Uani 0.462(6) 1 d D U P F 1 F2F F -0.2399(11) 0.4334(10) -0.1578(9) 0.150(6) Uani 0.462(6) 1 d D U P F 1 F3F F -0.0906(11) 0.5171(10) -0.1033(8) 0.182(8) Uani 0.462(6) 1 d D U P F 1 F4F F -0.0138(9) 0.5068(8) -0.1808(8) 0.150(7) Uani 0.462(6) 1 d D U P F 1 F5F F -0.0872(12) 0.4278(10) -0.3147(10) 0.115(6) Uani 0.462(6) 1 d D U P F 1 C19I C -0.2320(13) 0.3539(13) -0.3671(8) 0.072(3) Uani 0.538(6) 1 d D U P F 2 H19M H -0.2213 0.3926 -0.3750 0.086 Uiso 0.538(6) 1 calc R U P F 2 H19N H -0.2875 0.3330 -0.3848 0.086 Uiso 0.538(6) 1 calc R U P F 2 C20I C -0.2013(8) 0.3772(12) -0.2953(8) 0.086(4) Uani 0.538(6) 1 d D U P F 2 C21I C -0.2454(9) 0.3684(10) -0.2629(8) 0.099(4) Uani 0.538(6) 1 d D U P F 2 C22I C -0.2116(9) 0.3856(12) -0.1949(9) 0.116(4) Uani 0.538(6) 1 d D U P F 2 C23I C -0.1334(10) 0.4080(12) -0.1624(9) 0.123(4) Uani 0.538(6) 1 d D U P F 2 C24I C -0.0874(9) 0.4192(11) -0.1938(8) 0.112(4) Uani 0.538(6) 1 d D U P F 2 C25I C -0.1228(8) 0.4032(9) -0.2595(8) 0.097(4) Uani 0.538(6) 1 d D U P F 2 F1I F -0.3206(7) 0.3422(10) -0.2954(9) 0.103(4) Uani 0.538(6) 1 d D U P F 2 F2I F -0.2645(10) 0.3767(7) -0.1704(8) 0.166(6) Uani 0.538(6) 1 d D U P F 2 F3I F -0.0983(11) 0.4199(9) -0.0967(6) 0.232(10) Uani 0.538(6) 1 d D U P F 2 F4I F -0.0117(8) 0.4412(7) -0.1618(7) 0.140(5) Uani 0.538(6) 1 d D U P F 2 F5I F -0.0768(7) 0.4168(7) -0.2903(7) 0.086(4) Uani 0.538(6) 1 d D U P F 2 N1F N 0.1014(2) 0.25086(18) -0.40418(18) 0.0260(7) Uani 1 1 d . . . . . N2F N -0.0752(2) 0.15636(18) -0.47586(18) 0.0282(7) Uani 1 1 d . . . . . N3F N -0.1203(2) 0.2170(2) -0.5532(2) 0.0316(8) Uani 1 1 d . . . . . N4F N -0.1597(2) 0.2205(2) -0.4208(2) 0.0353(9) Uani 1 1 d . . . . . Sb1 Sb 0.66884(16) 0.12240(14) 0.11944(13) 0.0286(5) Uani 0.555(6) 1 d D U P G 1 F6A F 0.7449(5) 0.1154(5) 0.0908(5) 0.071(2) Uani 0.555(6) 1 d D U P G 1 F7A F 0.7348(6) 0.1908(4) 0.1991(4) 0.088(3) Uani 0.555(6) 1 d D U P G 1 F8A F 0.5885(5) 0.1235(5) 0.1433(5) 0.077(2) Uani 0.555(6) 1 d D U P G 1 F9A F 0.6013(6) 0.0500(4) 0.0350(4) 0.093(3) Uani 0.555(6) 1 d D U P G 1 F10A F 0.6478(11) 0.1774(7) 0.0832(8) 0.047(4) Uani 0.555(6) 1 d D U P G 1 F11A F 0.6814(9) 0.0598(6) 0.1493(7) 0.052(3) Uani 0.555(6) 1 d D U P G 1 Sb1' Sb 0.6690(3) 0.1262(2) 0.1225(2) 0.0518(12) Uani 0.445(6) 1 d D U P G 2 F6B F 0.7747(5) 0.1721(6) 0.1603(6) 0.084(3) Uani 0.445(6) 1 d D U P G 2 F7B F 0.6659(7) 0.1886(6) 0.1988(5) 0.080(3) Uani 0.445(6) 1 d D U P G 2 F8B F 0.5687(5) 0.0853(6) 0.0893(7) 0.086(3) Uani 0.445(6) 1 d D U P G 2 F9B F 0.6797(7) 0.0702(5) 0.0508(4) 0.072(3) Uani 0.445(6) 1 d D U P G 2 F10B F 0.6581(13) 0.1818(10) 0.0847(10) 0.045(4) Uani 0.445(6) 1 d D U P G 2 F11B F 0.6866(12) 0.0735(8) 0.1640(8) 0.059(4) Uani 0.445(6) 1 d D U P G 2 Sb2 Sb 0.40764(2) 0.07629(2) 0.45382(2) 0.03087(7) Uani 1 1 d . . . . . F6C F 0.50520(17) 0.10214(19) 0.45815(17) 0.0486(8) Uani 1 1 d . . . . . F7C F 0.37570(18) 0.0114(2) 0.36602(15) 0.0498(8) Uani 1 1 d . . . . . F8C F 0.3096(2) 0.0508(2) 0.44907(19) 0.0584(10) Uani 1 1 d . . . . . F9C F 0.4408(2) 0.14020(17) 0.54138(15) 0.0458(7) Uani 1 1 d . . . . . F10C F 0.3867(3) 0.1356(2) 0.4232(2) 0.0612(10) Uani 1 1 d . . . . . F11C F 0.4264(2) 0.01505(17) 0.48217(16) 0.0445(7) Uani 1 1 d . . . . . Sb3 Sb 0.05803(2) 0.02214(2) 0.39006(2) 0.02619(6) Uani 1 1 d D . . . . F6D F -0.00537(17) -0.05983(14) 0.31686(14) 0.0380(6) Uani 1 1 d D . . . . F7D F -0.02245(16) 0.05277(15) 0.37679(14) 0.0349(6) Uani 1 1 d D . . . . F8D F 0.11755(18) 0.10439(15) 0.46493(15) 0.0458(7) Uani 1 1 d D . . . . F9D F 0.13760(18) -0.00843(19) 0.4035(2) 0.0504(8) Uani 1 1 d D . . . . F10D F 0.09057(18) 0.05289(17) 0.33723(16) 0.0434(7) Uani 1 1 d D . . . . F11D F 0.02667(17) -0.00826(15) 0.44371(14) 0.0366(6) Uani 1 1 d D . . . . Sb4 Sb -0.0037(8) -0.0025(8) -0.0024(6) 0.0285(6) Uani 0.5 1 d D U P H -1 F6E F 0.0061(12) -0.0841(8) -0.0429(10) 0.045(3) Uani 0.5 1 d D U P H -1 F7E F 0.0511(6) 0.0314(6) -0.0413(5) 0.050(2) Uani 0.5 1 d D U P H -1 F8E F -0.0160(12) 0.0789(8) 0.0348(9) 0.040(3) Uani 0.5 1 d D U P H -1 F9E F -0.0772(7) -0.0380(8) 0.0210(7) 0.086(4) Uani 0.5 1 d D U P H -1 F10E F -0.0923(5) -0.0345(7) -0.0780(6) 0.055(2) Uani 0.5 1 d D U P H -1 F11E F 0.0705(7) 0.0197(7) 0.0768(6) 0.085(4) Uani 0.5 1 d D U P H -1 Sb5 Sb 0.18202(5) 0.56414(3) 0.48937(4) 0.0511(2) Uani 0.741(2) 1 d D U P I 1 F6F F 0.1251(3) 0.5703(3) 0.4156(3) 0.0669(13) Uani 0.741(2) 1 d D U P I 1 F7F F 0.2005(4) 0.6521(2) 0.5396(4) 0.099(2) Uani 0.741(2) 1 d D U P I 1 F8F F 0.2408(4) 0.5630(3) 0.5656(3) 0.0808(16) Uani 0.741(2) 1 d D U P I 1 F9F F 0.1617(5) 0.4755(2) 0.4383(3) 0.0805(18) Uani 0.741(2) 1 d D U P I 1 F10F F 0.0963(3) 0.5411(4) 0.5059(3) 0.0854(19) Uani 0.741(2) 1 d D U P I 1 F11F F 0.2665(4) 0.5838(5) 0.4719(5) 0.102(2) Uani 0.741(2) 1 d D U P I 1 Sb5' Sb 0.2298(4) 0.5794(2) 0.5001(3) 0.0711(14) Uani 0.121(2) 1 d D U P J 2 F6G F 0.1456(13) 0.5988(16) 0.4619(17) 0.077(5) Uani 0.121(2) 1 d D U P J 2 F7G F 0.2970(16) 0.6611(10) 0.5276(18) 0.097(5) Uani 0.121(2) 1 d D U P J 2 F8G F 0.3100(14) 0.5582(18) 0.5368(18) 0.106(6) Uani 0.121(2) 1 d D U P J 2 F9G F 0.1645(16) 0.4963(10) 0.4768(17) 0.084(5) Uani 0.121(2) 1 d D U P J 2 F10G F 0.207(2) 0.6080(17) 0.5752(12) 0.089(5) Uani 0.121(2) 1 d D U P J 2 F11G F 0.233(2) 0.5458(18) 0.4183(11) 0.100(6) Uani 0.121(2) 1 d D U P J 2 Sb5J Sb 0.1905(3) 0.5884(2) 0.5352(3) 0.0783(15) Uani 0.1380(19) 1 d D U P K 3 F6J F 0.1544(17) 0.6250(14) 0.4817(13) 0.082(5) Uani 0.1380(19) 1 d D U P K 3 F7J F 0.2469(17) 0.6746(9) 0.6058(12) 0.101(6) Uani 0.1380(19) 1 d D U P K 3 F8J F 0.2337(18) 0.5600(15) 0.5959(14) 0.099(6) Uani 0.1380(19) 1 d D U P K 3 F9J F 0.1313(16) 0.5047(8) 0.4721(12) 0.083(5) Uani 0.1380(19) 1 d D U P K 3 F10J F 0.1113(14) 0.5928(16) 0.5624(16) 0.099(6) Uani 0.1380(19) 1 d D U P K 3 F11J F 0.2729(14) 0.5877(18) 0.5134(17) 0.097(5) Uani 0.1380(19) 1 d D U P K 3 Sb6 Sb 0.3126(2) 0.3102(2) 0.91914(18) 0.0665(7) Uani 0.367(7) 1 d D U P L 1 F6H F 0.3182(10) 0.3715(9) 0.9949(7) 0.129(8) Uani 0.367(7) 1 d D U P L 1 F7H F 0.3084(11) 0.2452(8) 0.9475(8) 0.113(5) Uani 0.367(7) 1 d D U P L 1 F8H F 0.3105(16) 0.2455(12) 0.8396(9) 0.135(8) Uani 0.367(7) 1 d D U P L 1 F9H F 0.3109(11) 0.3619(10) 0.8772(10) 0.148(7) Uani 0.367(7) 1 d D U P L 1 F10H F 0.2073(6) 0.2765(10) 0.8817(9) 0.118(7) Uani 0.367(7) 1 d D U P L 1 F11H F 0.4165(5) 0.3323(8) 0.9501(7) 0.095(5) Uani 0.367(7) 1 d D U P L 1 Sb6' Sb 0.31059(9) 0.28599(18) 0.91962(9) 0.0699(6) Uani 0.633(7) 1 d D U P L 2 F6I F 0.3120(5) 0.3375(4) 1.0036(4) 0.073(2) Uani 0.633(7) 1 d D U P L 2 F7I F 0.2483(5) 0.2121(4) 0.9165(3) 0.075(2) Uani 0.633(7) 1 d D U P L 2 F8I F 0.3056(11) 0.2300(8) 0.8377(6) 0.147(6) Uani 0.633(7) 1 d D U P L 2 F9I F 0.3703(7) 0.3616(6) 0.9256(6) 0.159(5) Uani 0.633(7) 1 d D U P L 2 F10I F 0.2230(5) 0.3014(6) 0.8827(6) 0.115(4) Uani 0.633(7) 1 d D U P L 2 F11I F 0.3946(5) 0.2738(6) 0.9641(4) 0.112(4) Uani 0.633(7) 1 d D U P L 2 Sb7 Sb 0.51789(4) 0.40925(4) 0.47313(3) 0.04612(17) Uani 0.5 1 d D U P M -1 F6K F 0.5518(5) 0.3447(4) 0.4304(4) 0.0666(19) Uani 0.5 1 d D U P M -1 F7K F 0.5988(4) 0.4751(4) 0.4830(4) 0.0631(19) Uani 0.5 1 d D U P M -1 F8K F 0.4830(7) 0.4743(5) 0.5131(6) 0.118(4) Uani 0.5 1 d D U P M -1 F9K F 0.4326(5) 0.3448(4) 0.4586(4) 0.080(3) Uani 0.5 1 d D U P M -1 F10K F 0.4624(3) 0.3962(3) 0.3883(3) 0.0427(13) Uani 0.5 1 d D U P M -1 F11K F 0.5686(7) 0.4129(6) 0.5532(4) 0.120(4) Uani 0.5 1 d D U P M -1 C1S C 0.1272(7) 0.6074(5) 0.6568(5) 0.095(3) Uani 1 1 d . . . . . H1S1 H 0.1401 0.5684 0.6382 0.142 Uiso 1 1 calc R U . . . H1S2 H 0.1264 0.6298 0.6295 0.142 Uiso 1 1 calc R U . . . H1S3 H 0.0773 0.5940 0.6575 0.142 Uiso 1 1 calc R U . . . C2S C 0.1831(7) 0.6520(4) 0.7237(5) 0.089(3) Uani 1 1 d . . . . . H2S1 H 0.2332 0.6672 0.7231 0.106 Uiso 1 1 calc R U . . . H2S2 H 0.1696 0.6910 0.7431 0.106 Uiso 1 1 calc R U . . . O1S O 0.1857(3) 0.6184(2) 0.7629(3) 0.0660(13) Uani 1 1 d . . . . . C3S C 0.2425(4) 0.6576(4) 0.8261(4) 0.073(2) Uani 1 1 d . . . . . H3S1 H 0.2364 0.7004 0.8467 0.087 Uiso 1 1 calc R U . . . H3S2 H 0.2924 0.6660 0.8237 0.087 Uiso 1 1 calc R U . . . C4S C 0.2373(6) 0.6221(5) 0.8672(6) 0.096(3) Uani 1 1 d . . . . . H4S1 H 0.1881 0.6146 0.8699 0.144 Uiso 1 1 calc R U . . . H4S2 H 0.2773 0.6490 0.9116 0.144 Uiso 1 1 calc R U . . . H4S3 H 0.2433 0.5797 0.8464 0.144 Uiso 1 1 calc R U . . . C5S C 0.4358(7) 0.5938(7) 0.9098(6) 0.085(4) Uani 0.748(8) 1 d D U P N 1 H5S1 H 0.3862 0.5610 0.8773 0.127 Uiso 0.748(8) 1 calc R U P N 1 H5S2 H 0.4363 0.6378 0.9170 0.127 Uiso 0.748(8) 1 calc R U P N 1 H5S3 H 0.4464 0.5919 0.9515 0.127 Uiso 0.748(8) 1 calc R U P N 1 C6S C 0.4918(5) 0.5803(5) 0.8862(5) 0.061(2) Uani 0.748(8) 1 d D U P N 1 H6S1 H 0.5424 0.6082 0.9219 0.073 Uiso 0.748(8) 1 calc R U P N 1 H6S2 H 0.4874 0.5911 0.8494 0.073 Uiso 0.748(8) 1 calc R U P N 1 O2S O 0.4825(4) 0.5089(4) 0.8626(4) 0.074(2) Uani 0.748(8) 1 d D U P N 1 C7S C 0.5012(9) 0.4935(7) 0.9121(7) 0.103(4) Uani 0.748(8) 1 d D U P N 1 H7S1 H 0.4615 0.4924 0.9295 0.123 Uiso 0.748(8) 1 calc R U P N 1 H7S2 H 0.5490 0.5276 0.9483 0.123 Uiso 0.748(8) 1 calc R U P N 1 C8S C 0.5103(10) 0.4275(6) 0.8887(8) 0.109(5) Uani 0.748(8) 1 d D U P N 1 H8S1 H 0.4681 0.3959 0.8466 0.164 Uiso 0.748(8) 1 calc R U P N 1 H8S2 H 0.5108 0.4120 0.9214 0.164 Uiso 0.748(8) 1 calc R U P N 1 H8S3 H 0.5577 0.4317 0.8829 0.164 Uiso 0.748(8) 1 calc R U P N 1 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 Cu1 0.0327(3) 0.0411(4) 0.0270(3) 0.0222(3) 0.0135(3) 0.0149(3) Cu2 0.0323(3) 0.0475(4) 0.0290(3) 0.0225(3) 0.0162(3) 0.0188(3) C1B 0.039(3) 0.044(3) 0.037(3) 0.021(2) 0.007(2) 0.018(2) C1A 0.040(3) 0.067(4) 0.032(3) 0.013(3) 0.010(2) 0.030(3) C2B 0.038(3) 0.044(3) 0.064(4) 0.028(3) 0.002(3) 0.011(2) C2A 0.080(5) 0.082(5) 0.054(4) 0.007(4) 0.010(4) 0.060(5) C3B 0.037(3) 0.056(4) 0.078(4) 0.050(4) 0.013(3) 0.015(3) C3A 0.092(6) 0.099(7) 0.038(3) -0.013(4) 0.005(4) 0.061(6) C4B 0.029(2) 0.063(4) 0.050(3) 0.043(3) 0.011(2) 0.016(2) C4A 0.069(4) 0.118(7) 0.026(3) 0.015(3) 0.017(3) 0.068(5) C5B 0.025(2) 0.051(3) 0.033(2) 0.028(2) 0.0166(18) 0.020(2) C5A 0.040(3) 0.090(5) 0.030(2) 0.025(3) 0.021(2) 0.037(3) C6B 0.025(2) 0.048(3) 0.030(2) 0.023(2) 0.0169(18) 0.019(2) C6A 0.038(3) 0.108(6) 0.039(3) 0.048(3) 0.023(2) 0.037(3) C7A 0.041(3) 0.065(4) 0.043(3) 0.041(3) 0.017(2) 0.014(3) C7B 0.025(2) 0.050(3) 0.030(2) 0.017(2) 0.0092(18) 0.016(2) C8A 0.036(3) 0.061(3) 0.058(3) 0.045(3) 0.032(2) 0.027(2) C8B 0.025(2) 0.047(3) 0.043(3) 0.021(2) 0.017(2) 0.014(2) C9A 0.052(3) 0.069(4) 0.085(5) 0.062(4) 0.045(3) 0.034(3) C9B 0.034(3) 0.052(3) 0.059(4) 0.024(3) 0.020(3) 0.013(2) C10A 0.059(4) 0.055(4) 0.108(6) 0.055(4) 0.052(4) 0.028(3) C10B 0.048(3) 0.047(3) 0.089(5) 0.030(3) 0.036(4) 0.019(3) C11B 0.047(3) 0.062(4) 0.095(5) 0.051(4) 0.044(4) 0.028(3) C11A 0.049(3) 0.045(3) 0.072(4) 0.029(3) 0.035(3) 0.022(3) C12A 0.039(3) 0.048(3) 0.052(3) 0.032(3) 0.028(2) 0.022(2) C12B 0.042(3) 0.065(4) 0.066(4) 0.045(3) 0.038(3) 0.031(3) C13B 0.026(2) 0.054(3) 0.031(2) 0.028(2) 0.0161(18) 0.020(2) C13A 0.034(3) 0.065(3) 0.026(2) 0.023(2) 0.015(2) 0.023(2) C14B 0.029(2) 0.036(2) 0.026(2) 0.0191(18) 0.0137(18) 0.0159(18) C14A 0.035(2) 0.045(3) 0.028(2) 0.022(2) 0.0139(19) 0.020(2) C15B 0.032(2) 0.034(2) 0.025(2) 0.0162(18) 0.0110(18) 0.0144(19) C15A 0.039(3) 0.051(3) 0.028(2) 0.022(2) 0.011(2) 0.023(2) C16B 0.029(2) 0.029(2) 0.030(2) 0.0157(18) 0.0104(18) 0.0143(18) C16A 0.036(3) 0.044(3) 0.026(2) 0.014(2) 0.0057(19) 0.020(2) C17B 0.0197(19) 0.033(2) 0.033(2) 0.0177(18) 0.0105(17) 0.0129(17) C17A 0.029(2) 0.036(2) 0.032(2) 0.0125(19) 0.0115(19) 0.0139(19) C18B 0.026(2) 0.0246(19) 0.027(2) 0.0136(16) 0.0104(17) 0.0085(16) C18A 0.032(2) 0.031(2) 0.027(2) 0.0157(18) 0.0121(18) 0.0134(18) C19B 0.041(3) 0.056(3) 0.039(3) 0.031(2) 0.027(2) 0.028(2) C20B 0.038(3) 0.044(3) 0.030(2) 0.020(2) 0.020(2) 0.022(2) C19A 0.035(3) 0.054(3) 0.031(2) 0.012(2) 0.018(2) 0.012(2) C20A 0.033(3) 0.065(4) 0.026(3) 0.016(2) 0.015(2) 0.009(3) C21A 0.042(4) 0.071(4) 0.034(3) 0.024(3) 0.018(3) 0.009(3) C22A 0.062(4) 0.077(4) 0.038(3) 0.029(3) 0.019(3) -0.002(4) C23A 0.053(4) 0.086(5) 0.044(3) 0.020(3) 0.021(3) -0.011(4) C24A 0.040(3) 0.083(4) 0.041(3) 0.011(3) 0.024(3) 0.004(3) C25A 0.034(3) 0.072(4) 0.031(3) 0.011(3) 0.022(2) 0.015(3) F1A 0.060(4) 0.080(3) 0.051(3) 0.045(2) 0.020(3) 0.021(3) F2A 0.103(5) 0.090(4) 0.084(4) 0.061(4) 0.023(4) -0.005(4) F3A 0.074(4) 0.110(5) 0.076(4) 0.028(4) 0.029(3) -0.031(4) F4A 0.033(2) 0.109(5) 0.056(3) -0.003(3) 0.018(2) -0.003(3) F5A 0.035(2) 0.078(4) 0.046(3) 0.008(3) 0.0162(19) 0.022(3) C20G 0.036(5) 0.069(5) 0.029(5) 0.016(5) 0.022(5) 0.012(5) C21G 0.042(5) 0.074(5) 0.030(4) 0.023(4) 0.025(4) 0.006(5) C22G 0.050(5) 0.080(5) 0.041(5) 0.022(5) 0.019(5) 0.001(5) C23G 0.046(5) 0.083(6) 0.042(5) 0.014(5) 0.022(5) 0.002(5) C24G 0.038(5) 0.080(6) 0.039(5) 0.010(5) 0.025(5) 0.007(5) C25G 0.034(5) 0.074(6) 0.034(5) 0.011(5) 0.023(5) 0.011(5) F1G 0.057(10) 0.074(9) 0.041(7) 0.034(7) 0.019(9) 0.008(9) F2G 0.084(9) 0.090(9) 0.063(8) 0.036(8) 0.021(8) -0.008(9) F3G 0.068(9) 0.096(10) 0.062(8) 0.020(8) 0.028(8) -0.010(9) F4G 0.043(9) 0.099(12) 0.066(10) -0.005(10) 0.028(8) 0.004(10) F5G 0.033(9) 0.071(13) 0.058(11) 0.012(9) 0.026(8) 0.005(9) C21B 0.037(3) 0.038(3) 0.035(2) 0.016(2) 0.017(2) 0.017(2) C22B 0.049(3) 0.049(3) 0.025(2) 0.015(2) 0.013(2) 0.030(3) C23B 0.062(3) 0.045(3) 0.032(2) 0.024(2) 0.024(2) 0.029(3) C24B 0.047(3) 0.045(3) 0.038(3) 0.020(2) 0.025(2) 0.017(2) C25B 0.038(3) 0.049(3) 0.026(2) 0.019(2) 0.015(2) 0.019(2) N1B 0.0287(19) 0.044(2) 0.0305(19) 0.0227(17) 0.0132(16) 0.0186(17) N1A 0.029(2) 0.061(3) 0.030(2) 0.018(2) 0.0159(17) 0.026(2) N2B 0.0250(18) 0.043(2) 0.0302(18) 0.0211(17) 0.0145(15) 0.0181(16) N2A 0.033(2) 0.058(3) 0.031(2) 0.028(2) 0.0161(17) 0.020(2) N3A 0.030(2) 0.044(2) 0.043(2) 0.031(2) 0.0210(18) 0.0187(17) N3B 0.028(2) 0.049(2) 0.043(2) 0.026(2) 0.0190(18) 0.0193(18) N4B 0.0232(17) 0.037(2) 0.0285(18) 0.0182(16) 0.0119(15) 0.0156(15) N4A 0.0286(19) 0.042(2) 0.0276(18) 0.0221(17) 0.0117(15) 0.0173(17) N5B 0.0285(19) 0.041(2) 0.0282(18) 0.0205(17) 0.0136(16) 0.0178(17) N5A 0.0269(19) 0.052(3) 0.0291(19) 0.0198(18) 0.0136(16) 0.0143(18) F1B 0.0364(16) 0.0525(19) 0.0427(16) 0.0186(15) 0.0120(13) 0.0155(14) F2B 0.059(2) 0.074(2) 0.0310(15) 0.0228(16) 0.0084(15) 0.0385(19) F3B 0.090(3) 0.069(2) 0.0503(19) 0.0458(19) 0.042(2) 0.045(2) F4B 0.058(2) 0.059(2) 0.0456(18) 0.0238(16) 0.0284(17) 0.0056(17) F5B 0.0354(16) 0.070(2) 0.0316(14) 0.0251(15) 0.0102(13) 0.0130(15) Cu3 0.0373(4) 0.0350(4) 0.0268(3) 0.0131(3) 0.0132(3) 0.0120(3) Cu4 0.0348(4) 0.0249(3) 0.0271(3) 0.0092(3) 0.0107(3) 0.0063(3) C1C 0.048(3) 0.042(3) 0.054(3) 0.028(3) 0.029(3) 0.016(2) C1D 0.056(4) 0.074(4) 0.055(3) 0.044(3) 0.032(3) 0.035(3) C2C 0.060(4) 0.063(4) 0.099(6) 0.060(4) 0.049(4) 0.030(3) C2D 0.075(5) 0.105(7) 0.084(5) 0.071(5) 0.045(5) 0.051(5) C3C 0.059(4) 0.046(4) 0.125(7) 0.052(4) 0.055(5) 0.026(3) C3D 0.066(5) 0.166(10) 0.064(5) 0.083(6) 0.039(4) 0.063(6) C4D 0.040(3) 0.105(6) 0.034(3) 0.030(3) 0.017(2) 0.031(3) C4C 0.046(3) 0.031(3) 0.099(5) 0.024(3) 0.042(4) 0.015(2) C5D 0.025(2) 0.063(4) 0.027(2) 0.014(2) 0.0095(18) 0.010(2) C5C 0.037(3) 0.028(2) 0.049(3) 0.013(2) 0.021(2) 0.008(2) C6D 0.030(2) 0.047(3) 0.023(2) -0.001(2) 0.0083(19) 0.002(2) C6C 0.039(3) 0.032(3) 0.037(3) 0.002(2) 0.012(2) 0.001(2) C7D 0.044(3) 0.028(2) 0.041(3) 0.004(2) 0.019(2) 0.008(2) C7C 0.054(3) 0.040(3) 0.028(2) 0.005(2) 0.016(2) 0.003(2) C8D 0.027(2) 0.030(2) 0.049(3) 0.018(2) 0.018(2) 0.0109(18) C8C 0.026(2) 0.043(3) 0.030(2) 0.014(2) 0.0101(18) 0.0046(19) C9D 0.039(3) 0.030(3) 0.071(4) 0.024(3) 0.024(3) 0.012(2) C9C 0.037(3) 0.071(4) 0.033(3) 0.027(3) 0.013(2) 0.010(3) C10D 0.045(3) 0.046(3) 0.080(4) 0.044(3) 0.029(3) 0.020(3) C10C 0.034(3) 0.071(4) 0.061(4) 0.046(3) 0.021(3) 0.015(3) C11C 0.034(3) 0.042(3) 0.066(4) 0.031(3) 0.023(3) 0.013(2) C11D 0.036(3) 0.057(3) 0.053(3) 0.036(3) 0.015(2) 0.018(2) C12C 0.032(2) 0.037(3) 0.041(3) 0.017(2) 0.014(2) 0.008(2) C12D 0.028(2) 0.039(3) 0.037(2) 0.018(2) 0.009(2) 0.009(2) C13D 0.030(2) 0.043(3) 0.026(2) 0.005(2) 0.0092(19) 0.008(2) C13C 0.052(3) 0.030(3) 0.058(3) 0.011(2) 0.033(3) 0.013(2) C14D 0.031(2) 0.036(2) 0.034(2) 0.013(2) 0.012(2) 0.009(2) C14C 0.053(3) 0.040(3) 0.054(3) 0.021(3) 0.032(3) 0.018(3) C15D 0.041(3) 0.047(3) 0.036(3) 0.010(2) 0.019(2) 0.010(2) C15C 0.056(4) 0.044(3) 0.077(5) 0.014(3) 0.039(4) 0.020(3) C16D 0.041(3) 0.054(3) 0.043(3) 0.017(3) 0.023(2) 0.017(3) C16C 0.052(4) 0.060(4) 0.072(4) 0.021(3) 0.035(3) 0.026(3) C17D 0.033(3) 0.041(3) 0.044(3) 0.016(2) 0.012(2) 0.009(2) C17C 0.044(3) 0.054(3) 0.052(3) 0.024(3) 0.026(3) 0.018(3) C18D 0.033(2) 0.031(2) 0.032(2) 0.0149(19) 0.0120(19) 0.0081(19) C18C 0.038(3) 0.045(3) 0.035(2) 0.020(2) 0.018(2) 0.016(2) C19D 0.032(3) 0.043(3) 0.034(2) 0.011(2) 0.003(2) 0.005(2) C19C 0.035(3) 0.043(3) 0.039(3) 0.018(2) 0.013(2) 0.011(2) C20C 0.034(3) 0.042(3) 0.035(2) 0.016(2) 0.012(2) 0.012(2) C20D 0.027(2) 0.032(2) 0.034(2) 0.002(2) 0.0045(19) 0.0035(19) C21D 0.032(3) 0.033(3) 0.042(3) 0.001(2) 0.015(2) 0.004(2) C21C 0.038(3) 0.046(3) 0.040(3) 0.016(2) 0.017(2) 0.014(2) C22C 0.040(3) 0.058(4) 0.045(3) 0.019(3) 0.006(2) 0.020(3) C22D 0.039(3) 0.030(3) 0.066(4) 0.009(3) 0.013(3) 0.009(2) C23D 0.047(3) 0.038(3) 0.067(4) 0.018(3) 0.012(3) -0.001(3) C23C 0.054(4) 0.071(4) 0.038(3) 0.027(3) 0.010(3) 0.022(3) C24D 0.035(3) 0.044(3) 0.052(3) 0.009(3) 0.018(3) -0.006(2) C24C 0.048(3) 0.074(4) 0.036(3) 0.021(3) 0.019(3) 0.019(3) C25D 0.030(3) 0.038(3) 0.040(3) 0.004(2) 0.007(2) 0.005(2) C25C 0.038(3) 0.050(3) 0.038(3) 0.017(2) 0.014(2) 0.021(2) N1D 0.036(2) 0.054(3) 0.032(2) 0.022(2) 0.0161(18) 0.018(2) N1C 0.032(2) 0.029(2) 0.045(2) 0.0176(18) 0.0161(18) 0.0094(16) N2D 0.032(2) 0.036(2) 0.0289(19) 0.0078(17) 0.0118(17) 0.0069(17) N2C 0.041(2) 0.029(2) 0.038(2) 0.0099(17) 0.0223(19) 0.0047(18) N3D 0.0278(19) 0.030(2) 0.036(2) 0.0144(16) 0.0117(16) 0.0080(15) N3C 0.0313(19) 0.035(2) 0.0272(18) 0.0139(16) 0.0122(15) 0.0075(16) N4D 0.030(2) 0.0294(19) 0.0294(19) 0.0106(16) 0.0095(16) 0.0086(16) N4C 0.038(2) 0.039(2) 0.038(2) 0.0157(19) 0.0214(19) 0.0165(19) N5D 0.033(2) 0.033(2) 0.031(2) 0.0099(17) 0.0088(17) 0.0047(17) N5C 0.038(2) 0.045(2) 0.036(2) 0.0172(19) 0.0110(19) 0.019(2) F1D 0.0425(18) 0.0398(17) 0.061(2) 0.0074(16) 0.0261(16) 0.0089(14) F1C 0.0400(17) 0.066(2) 0.056(2) 0.0262(18) 0.0247(16) 0.0254(16) F2C 0.050(2) 0.084(3) 0.066(2) 0.036(2) 0.0130(19) 0.035(2) F2D 0.061(2) 0.0337(19) 0.121(4) 0.022(2) 0.034(3) 0.0182(18) F3D 0.067(3) 0.046(2) 0.108(4) 0.039(2) 0.026(3) -0.0005(19) F3C 0.074(3) 0.121(4) 0.053(2) 0.055(3) 0.015(2) 0.035(3) F4D 0.051(2) 0.064(3) 0.072(3) 0.019(2) 0.032(2) -0.0043(19) F4C 0.069(3) 0.134(5) 0.047(2) 0.047(3) 0.034(2) 0.041(3) F5C 0.0426(18) 0.079(3) 0.0465(18) 0.0257(18) 0.0211(15) 0.0299(18) F5D 0.0359(17) 0.049(2) 0.069(2) 0.0121(18) 0.0210(17) 0.0126(15) Cu5 0.0303(3) 0.0245(3) 0.0295(3) 0.0145(3) 0.0113(3) 0.0088(3) Cu6 0.0335(3) 0.0260(3) 0.0342(3) 0.0120(3) 0.0128(3) 0.0094(3) C1E 0.045(3) 0.036(3) 0.039(3) 0.012(2) 0.021(2) 0.011(2) C2E 0.057(3) 0.047(3) 0.036(3) 0.008(2) 0.020(3) 0.010(3) C3E 0.047(3) 0.045(3) 0.044(3) -0.001(3) 0.018(3) 0.002(3) C4E 0.042(3) 0.030(3) 0.058(3) 0.008(2) 0.025(3) 0.007(2) C5E 0.036(2) 0.026(2) 0.052(3) 0.013(2) 0.024(2) 0.0143(19) C6E 0.035(3) 0.028(2) 0.055(3) 0.018(2) 0.019(2) 0.014(2) C7E 0.044(3) 0.032(2) 0.047(3) 0.027(2) 0.016(2) 0.013(2) C8E 0.027(2) 0.042(3) 0.041(3) 0.028(2) 0.0163(19) 0.0122(19) C9E 0.034(3) 0.054(3) 0.056(3) 0.040(3) 0.020(2) 0.016(2) C10E 0.041(3) 0.068(4) 0.042(3) 0.032(3) 0.021(2) 0.015(3) C11E 0.038(3) 0.052(3) 0.032(2) 0.016(2) 0.016(2) 0.011(2) C12E 0.031(2) 0.037(2) 0.037(2) 0.018(2) 0.015(2) 0.0097(19) C13E 0.034(3) 0.023(2) 0.044(3) 0.013(2) 0.013(2) 0.0037(19) C14E 0.032(2) 0.026(2) 0.031(2) 0.0116(18) 0.0112(19) 0.0064(18) C15E 0.037(3) 0.029(2) 0.037(2) 0.015(2) 0.013(2) 0.0069(19) C16E 0.031(2) 0.038(3) 0.036(2) 0.020(2) 0.012(2) 0.002(2) C17E 0.028(2) 0.035(2) 0.035(2) 0.015(2) 0.0134(19) 0.0090(19) C18E 0.030(2) 0.032(2) 0.025(2) 0.0146(18) 0.0101(17) 0.0089(18) C19E 0.038(3) 0.031(2) 0.045(3) 0.017(2) 0.022(2) 0.016(2) C20E 0.040(2) 0.031(2) 0.048(2) 0.0149(18) 0.0192(19) 0.0204(18) C21E 0.046(5) 0.038(5) 0.048(5) 0.015(4) 0.013(4) 0.023(4) C22E 0.053(5) 0.041(4) 0.051(4) 0.017(4) 0.015(4) 0.026(4) C23E 0.051(5) 0.043(5) 0.061(5) 0.017(5) 0.009(5) 0.025(4) C24E 0.049(5) 0.037(4) 0.064(5) 0.020(5) 0.012(5) 0.023(4) C25E 0.045(5) 0.033(5) 0.059(5) 0.017(5) 0.014(5) 0.020(4) F1E 0.065(9) 0.045(8) 0.034(8) 0.019(6) 0.014(6) 0.033(7) F2E 0.084(9) 0.062(8) 0.050(7) 0.024(6) 0.015(7) 0.035(7) F3E 0.083(10) 0.067(10) 0.063(8) -0.003(8) -0.009(8) 0.034(8) F4E 0.060(9) 0.061(8) 0.083(11) 0.017(9) -0.003(8) 0.024(7) F5E 0.039(7) 0.028(8) 0.061(9) 0.006(7) 0.017(7) 0.013(6) C20H 0.040(2) 0.031(2) 0.048(2) 0.0149(18) 0.0192(19) 0.0204(18) C21H 0.042(4) 0.033(4) 0.043(3) 0.018(3) 0.017(3) 0.022(3) C22H 0.053(4) 0.040(4) 0.047(3) 0.020(3) 0.016(3) 0.022(3) C23H 0.054(4) 0.038(3) 0.058(4) 0.020(3) 0.007(3) 0.024(3) C24H 0.045(3) 0.037(3) 0.068(4) 0.023(4) 0.010(3) 0.019(3) C25H 0.044(3) 0.030(3) 0.065(4) 0.020(4) 0.018(3) 0.018(3) F1H 0.043(3) 0.044(4) 0.041(4) 0.025(3) 0.022(3) 0.020(3) F2H 0.081(5) 0.068(5) 0.043(3) 0.031(3) 0.023(3) 0.038(4) F3H 0.075(5) 0.066(4) 0.064(4) 0.021(3) -0.011(4) 0.028(4) F4H 0.040(3) 0.056(3) 0.112(7) 0.039(5) 0.000(4) 0.016(3) F5H 0.035(3) 0.038(5) 0.088(6) 0.029(4) 0.028(4) 0.015(3) N1E 0.035(2) 0.031(2) 0.040(2) 0.0129(17) 0.0194(18) 0.0139(17) N2E 0.031(2) 0.0228(18) 0.042(2) 0.0149(16) 0.0138(18) 0.0081(16) N3E 0.0255(18) 0.033(2) 0.0312(19) 0.0174(16) 0.0112(15) 0.0085(15) N4E 0.0275(18) 0.0261(18) 0.0303(18) 0.0136(15) 0.0108(15) 0.0068(15) N5E 0.0276(19) 0.031(2) 0.043(2) 0.0192(17) 0.0173(17) 0.0134(16) C1F 0.030(2) 0.026(2) 0.029(2) 0.0105(17) 0.0110(18) 0.0061(17) C2F 0.033(2) 0.038(3) 0.031(2) 0.014(2) 0.0109(19) 0.011(2) C3F 0.035(2) 0.047(3) 0.035(2) 0.024(2) 0.014(2) 0.019(2) C4F 0.036(2) 0.033(2) 0.036(2) 0.022(2) 0.018(2) 0.0151(19) C5F 0.026(2) 0.026(2) 0.031(2) 0.0130(17) 0.0150(18) 0.0104(17) C6F 0.035(2) 0.0220(19) 0.031(2) 0.0118(17) 0.0158(19) 0.0089(17) C7F 0.033(2) 0.025(2) 0.028(2) 0.0103(18) 0.0101(19) -0.0006(18) C8F 0.026(2) 0.033(2) 0.028(2) 0.0152(19) 0.0094(17) 0.0045(18) C9F 0.029(2) 0.039(3) 0.030(2) 0.013(2) 0.0086(19) 0.0061(19) C10F 0.035(3) 0.063(4) 0.033(2) 0.028(3) 0.010(2) 0.014(2) C11F 0.029(2) 0.063(4) 0.050(3) 0.041(3) 0.010(2) 0.011(2) C12F 0.026(2) 0.043(3) 0.051(3) 0.028(2) 0.011(2) 0.011(2) C13F 0.033(2) 0.035(2) 0.031(2) 0.0174(19) 0.0136(19) 0.0100(19) C14F 0.026(2) 0.038(2) 0.025(2) 0.0153(18) 0.0096(17) 0.0057(19) C15F 0.033(2) 0.044(3) 0.031(2) 0.021(2) 0.012(2) 0.004(2) C16F 0.034(3) 0.064(4) 0.043(3) 0.033(3) 0.019(2) 0.013(2) C17F 0.036(3) 0.063(4) 0.054(3) 0.034(3) 0.024(2) 0.022(3) C18F 0.038(3) 0.053(3) 0.051(3) 0.029(3) 0.024(2) 0.023(2) N5F 0.058(3) 0.059(3) 0.093(4) 0.050(3) 0.047(3) 0.035(3) C19F 0.088(6) 0.069(6) 0.131(7) 0.063(6) 0.073(6) 0.053(6) C20F 0.099(5) 0.070(5) 0.131(5) 0.047(5) 0.081(5) 0.056(4) C21F 0.116(5) 0.080(6) 0.142(6) 0.047(5) 0.085(5) 0.056(5) C22F 0.135(6) 0.085(6) 0.133(6) 0.041(5) 0.093(5) 0.055(5) C23F 0.140(6) 0.093(6) 0.130(7) 0.031(6) 0.069(6) 0.056(6) C24F 0.119(6) 0.079(6) 0.125(6) 0.026(5) 0.067(6) 0.057(5) C25F 0.111(5) 0.073(5) 0.127(6) 0.036(5) 0.071(5) 0.053(5) F1F 0.140(10) 0.088(10) 0.188(10) 0.070(8) 0.093(9) 0.048(8) F2F 0.193(11) 0.138(10) 0.146(10) 0.054(9) 0.108(8) 0.077(9) F3F 0.208(14) 0.199(15) 0.122(12) 0.031(11) 0.051(11) 0.150(12) F4F 0.152(11) 0.100(9) 0.129(10) -0.006(8) 0.029(9) 0.067(8) F5F 0.112(9) 0.085(8) 0.142(11) 0.035(8) 0.065(8) 0.039(7) C19I 0.076(6) 0.066(5) 0.131(7) 0.063(5) 0.075(5) 0.054(5) C20I 0.097(5) 0.069(5) 0.132(5) 0.044(5) 0.083(5) 0.056(4) C21I 0.116(5) 0.074(6) 0.140(6) 0.047(5) 0.092(5) 0.046(5) C22I 0.139(6) 0.088(6) 0.134(6) 0.034(6) 0.100(5) 0.037(6) C23I 0.145(6) 0.096(6) 0.124(6) 0.029(6) 0.089(6) 0.029(6) C24I 0.125(6) 0.086(6) 0.124(6) 0.025(5) 0.077(5) 0.042(5) C25I 0.109(5) 0.073(5) 0.124(6) 0.030(5) 0.077(5) 0.048(5) F1I 0.103(6) 0.084(8) 0.193(8) 0.076(6) 0.130(6) 0.047(5) F2I 0.214(10) 0.091(8) 0.155(9) 0.008(7) 0.136(8) -0.004(8) F3I 0.280(16) 0.163(13) 0.098(9) -0.034(9) 0.106(11) -0.063(12) F4I 0.137(9) 0.094(8) 0.113(8) -0.008(7) 0.044(7) 0.017(7) F5I 0.067(5) 0.073(6) 0.119(8) 0.022(5) 0.067(5) 0.030(4) N1F 0.0286(18) 0.0237(17) 0.0273(17) 0.0108(14) 0.0137(15) 0.0109(14) N2F 0.0298(18) 0.0257(17) 0.0265(18) 0.0119(14) 0.0121(15) 0.0047(15) N3F 0.0240(18) 0.035(2) 0.036(2) 0.0207(17) 0.0102(16) 0.0065(15) N4F 0.030(2) 0.040(2) 0.039(2) 0.0211(18) 0.0152(17) 0.0111(17) Sb1 0.0321(10) 0.0422(8) 0.0267(8) 0.0229(6) 0.0194(6) 0.0181(6) F6A 0.065(4) 0.105(6) 0.101(5) 0.069(4) 0.064(4) 0.053(4) F7A 0.107(6) 0.063(4) 0.041(4) 0.023(3) -0.019(4) -0.001(4) F8A 0.062(4) 0.114(6) 0.102(5) 0.069(5) 0.060(4) 0.045(4) F9A 0.106(6) 0.066(5) 0.058(4) 0.026(4) -0.004(4) -0.003(4) F10A 0.043(5) 0.057(6) 0.051(5) 0.024(4) 0.029(4) 0.026(4) F11A 0.073(6) 0.062(5) 0.047(6) 0.033(5) 0.038(5) 0.037(5) Sb1' 0.0412(16) 0.076(2) 0.0453(15) 0.0274(12) 0.0263(12) 0.0239(13) F6B 0.043(4) 0.100(7) 0.097(7) 0.059(5) 0.005(5) 0.008(5) F7B 0.109(7) 0.088(6) 0.049(4) 0.027(4) 0.040(5) 0.045(5) F8B 0.046(5) 0.098(7) 0.103(7) 0.065(6) 0.012(5) -0.007(5) F9B 0.129(7) 0.077(5) 0.048(4) 0.041(4) 0.055(5) 0.059(5) F10B 0.045(7) 0.060(6) 0.050(6) 0.040(5) 0.023(5) 0.020(5) F11B 0.087(7) 0.063(7) 0.032(6) 0.028(5) 0.022(5) 0.030(6) Sb2 0.03193(14) 0.04749(17) 0.02648(13) 0.02234(13) 0.01625(11) 0.02283(13) F6C 0.0310(15) 0.064(2) 0.0444(17) 0.0191(16) 0.0182(13) 0.0126(15) F7C 0.0385(16) 0.078(2) 0.0279(14) 0.0186(15) 0.0119(13) 0.0255(16) F8C 0.0374(17) 0.097(3) 0.057(2) 0.037(2) 0.0314(16) 0.0335(19) F9C 0.068(2) 0.0459(18) 0.0327(15) 0.0186(13) 0.0243(15) 0.0314(16) F10C 0.085(3) 0.089(3) 0.061(2) 0.059(2) 0.044(2) 0.059(2) F11C 0.059(2) 0.0466(17) 0.0414(16) 0.0271(14) 0.0218(15) 0.0288(15) Sb3 0.02462(13) 0.02945(14) 0.02707(13) 0.01697(11) 0.01028(10) 0.00743(10) F6D 0.0457(16) 0.0298(14) 0.0317(14) 0.0081(11) 0.0188(12) 0.0087(12) F7D 0.0333(14) 0.0396(15) 0.0349(14) 0.0192(12) 0.0137(12) 0.0155(12) F8D 0.0392(16) 0.0383(16) 0.0363(15) 0.0133(13) 0.0020(13) -0.0038(13) F9D 0.0347(16) 0.067(2) 0.073(2) 0.048(2) 0.0260(16) 0.0265(16) F10D 0.0440(17) 0.0530(18) 0.0446(16) 0.0328(15) 0.0234(14) 0.0119(14) F11D 0.0408(15) 0.0411(15) 0.0304(13) 0.0212(12) 0.0158(12) 0.0084(12) Sb4 0.0217(19) 0.0265(16) 0.0284(13) 0.0079(12) 0.0052(12) 0.0081(13) F6E 0.048(7) 0.028(4) 0.048(7) 0.008(4) 0.013(5) 0.016(4) F7E 0.047(5) 0.031(4) 0.057(5) 0.005(4) 0.030(4) 0.000(4) F8E 0.044(6) 0.039(4) 0.031(4) 0.009(3) 0.009(4) 0.024(4) F9E 0.089(8) 0.049(5) 0.095(7) 0.003(7) 0.070(6) -0.008(7) F10E 0.020(3) 0.034(4) 0.056(4) -0.005(3) -0.016(3) 0.003(3) F11E 0.089(8) 0.080(9) 0.036(3) 0.000(4) -0.024(5) 0.057(7) Sb5 0.0631(5) 0.0301(3) 0.0686(5) 0.0243(3) 0.0309(3) 0.0241(3) F6F 0.061(3) 0.057(3) 0.084(3) 0.040(3) 0.024(3) 0.016(2) F7F 0.097(4) 0.038(2) 0.114(4) 0.017(3) 0.005(3) 0.028(3) F8F 0.095(4) 0.071(3) 0.080(3) 0.032(3) 0.028(3) 0.051(3) F9F 0.144(5) 0.043(2) 0.067(3) 0.026(2) 0.054(3) 0.042(3) F10F 0.070(3) 0.095(4) 0.072(4) 0.024(3) 0.038(3) 0.010(3) F11F 0.064(3) 0.130(5) 0.145(5) 0.089(4) 0.052(4) 0.037(3) Sb5' 0.062(3) 0.080(3) 0.092(3) 0.060(2) 0.042(2) 0.010(2) F6G 0.077(6) 0.051(8) 0.090(7) 0.034(7) 0.023(7) 0.010(6) F7G 0.073(8) 0.079(7) 0.120(10) 0.047(7) 0.031(8) 0.005(7) F8G 0.084(7) 0.103(9) 0.123(10) 0.057(9) 0.027(7) 0.031(6) F9G 0.090(7) 0.058(5) 0.096(8) 0.040(5) 0.029(8) 0.018(6) F10G 0.099(8) 0.073(7) 0.082(5) 0.034(6) 0.032(5) 0.018(7) F11G 0.089(11) 0.107(11) 0.098(6) 0.042(7) 0.046(7) 0.021(9) Sb5J 0.072(2) 0.050(2) 0.110(3) 0.048(2) 0.016(2) 0.0241(16) F6J 0.087(8) 0.051(7) 0.102(8) 0.042(6) 0.020(7) 0.024(7) F7J 0.103(10) 0.064(6) 0.105(8) 0.037(6) 0.014(8) 0.019(7) F8J 0.112(11) 0.073(9) 0.097(9) 0.047(7) 0.015(8) 0.029(9) F9J 0.097(8) 0.054(5) 0.096(7) 0.046(5) 0.025(7) 0.020(6) F10J 0.095(8) 0.088(11) 0.103(10) 0.041(8) 0.034(7) 0.025(8) F11J 0.077(6) 0.094(8) 0.111(7) 0.050(7) 0.024(5) 0.028(6) Sb6 0.0520(9) 0.0790(16) 0.0550(9) 0.0328(11) 0.0094(7) 0.0124(11) F6H 0.062(8) 0.113(12) 0.119(11) -0.014(10) 0.005(8) 0.036(9) F7H 0.131(9) 0.120(8) 0.090(7) 0.071(6) 0.040(7) 0.016(8) F8H 0.080(9) 0.191(12) 0.056(9) 0.018(9) 0.033(7) -0.026(10) F9H 0.121(11) 0.171(12) 0.128(11) 0.101(10) 0.011(9) 0.004(10) F10H 0.052(7) 0.149(11) 0.082(8) 0.028(9) 0.015(6) -0.027(8) F11H 0.042(5) 0.118(8) 0.075(7) 0.004(7) 0.006(5) 0.041(6) Sb6' 0.0393(4) 0.1067(15) 0.0463(5) 0.0385(8) 0.0061(3) 0.0048(7) F6I 0.048(3) 0.076(5) 0.072(4) 0.017(4) 0.021(3) 0.015(4) F7I 0.086(5) 0.084(5) 0.052(4) 0.022(3) 0.040(4) 0.027(4) F8I 0.104(8) 0.200(11) 0.055(6) 0.023(7) 0.037(6) -0.034(8) F9I 0.113(7) 0.179(8) 0.102(6) 0.072(6) 0.007(5) -0.065(6) F10I 0.064(5) 0.122(7) 0.118(6) 0.080(6) -0.020(5) -0.011(5) F11I 0.063(5) 0.155(8) 0.070(5) 0.016(5) 0.014(4) 0.038(5) Sb7 0.0484(4) 0.0373(3) 0.0334(3) 0.0055(3) 0.0196(3) -0.0033(3) F6K 0.077(5) 0.051(4) 0.072(4) 0.024(4) 0.032(4) 0.031(4) F7K 0.043(3) 0.048(3) 0.076(5) 0.024(3) 0.018(3) -0.010(3) F8K 0.114(8) 0.065(5) 0.125(7) -0.019(6) 0.085(7) 0.011(5) F9K 0.084(5) 0.057(4) 0.057(4) 0.002(3) 0.047(4) -0.030(4) F10K 0.025(3) 0.047(3) 0.040(3) 0.018(2) 0.005(2) -0.001(2) F11K 0.150(9) 0.115(8) 0.021(3) 0.021(4) 0.005(4) -0.029(6) C1S 0.153(10) 0.078(6) 0.097(7) 0.048(6) 0.077(8) 0.069(7) C2S 0.138(9) 0.050(4) 0.113(8) 0.046(5) 0.083(7) 0.040(5) O1S 0.064(3) 0.050(3) 0.094(4) 0.033(3) 0.044(3) 0.023(2) C3S 0.059(4) 0.048(4) 0.087(6) 0.004(4) 0.039(4) 0.011(3) C4S 0.097(7) 0.074(6) 0.107(8) 0.032(6) 0.040(6) 0.033(6) C5S 0.081(7) 0.084(8) 0.062(6) 0.015(6) 0.027(6) 0.020(6) C6S 0.053(4) 0.065(5) 0.048(4) 0.020(4) 0.018(4) 0.006(4) O2S 0.073(4) 0.078(4) 0.055(3) 0.021(3) 0.024(3) 0.021(3) C7S 0.109(8) 0.097(7) 0.068(6) 0.029(6) 0.023(6) 0.008(7) C8S 0.172(13) 0.067(7) 0.100(9) 0.040(7) 0.082(9) 0.027(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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 N1B Cu1 N3A 151.81(18) N1B Cu1 N2A 123.04(18) N3A Cu1 N2A 82.07(18) N1B Cu1 N4A 97.45(16) N3A Cu1 N4A 100.50(16) N2A Cu1 N4A 78.28(15) N1A Cu2 N3B 144.9(2) N1A Cu2 N2B 126.33(18) N3B Cu2 N2B 82.28(17) N1A Cu2 N4B 101.17(16) N3B Cu2 N4B 105.51(16) N2B Cu2 N4B 76.73(14) N1B C1B C2B 124.5(5) N1B C1B H1B 117.7 C2B C1B H1B 117.7 N1A C1A C2A 124.0(6) N1A C1A H1A 118.0 C2A C1A H1A 118.0 C1B C2B C3B 117.8(6) C1B C2B H2B 121.1 C3B C2B H2B 121.1 C1A C2A C3A 117.2(8) C1A C2A H2A 121.4 C3A C2A H2A 121.4 C4B C3B C2B 118.6(5) C4B C3B H3B 120.7 C2B C3B H3B 120.7 C4A C3A C2A 119.8(7) C4A C3A H3A 120.1 C2A C3A H3A 120.1 C3B C4B C5B 120.3(5) C3B C4B H4B 119.8 C5B C4B H4B 119.8 C3A C4A C5A 119.5(6) C3A C4A H4A 120.2 C5A C4A H4A 120.2 N1B C5B C4B 121.3(5) N1B C5B C6B 117.1(4) C4B C5B C6B 121.7(4) N1A C5A C4A 122.1(7) N1A C5A C6A 118.7(6) C4A C5A C6A 119.2(6) N2B C6B C5B 112.7(4) N2B C6B H6B1 109.1 C5B C6B H6B1 109.1 N2B C6B H6B2 109.1 C5B C6B H6B2 109.1 H6B1 C6B H6B2 107.8 N2A C6A C5A 113.9(5) N2A C6A H6A1 108.8 C5A C6A H6A1 108.8 N2A C6A H6A2 108.8 C5A C6A H6A2 108.8 H6A1 C6A H6A2 107.7 C8A C7A N2A 114.6(4) C8A C7A H7A1 108.6 N2A C7A H7A1 108.6 C8A C7A H7A2 108.6 N2A C7A H7A2 108.6 H7A1 C7A H7A2 107.6 N2B C7B C8B 114.0(4) N2B C7B H7B1 108.8 C8B C7B H7B1 108.8 N2B C7B H7B2 108.8 C8B C7B H7B2 108.8 H7B1 C7B H7B2 107.7 N3A C8A C9A 121.1(6) N3A C8A C7A 119.1(5) C9A C8A C7A 119.8(5) N3B C8B C9B 121.4(6) N3B C8B C7B 117.2(5) C9B C8B C7B 121.3(5) C10A C9A C8A 120.4(6) C10A C9A H9A 119.8 C8A C9A H9A 119.8 C10B C9B C8B 120.8(7) C10B C9B H9B 119.6 C8B C9B H9B 119.6 C9A C10A C11A 118.6(6) C9A C10A H10A 120.7 C11A C10A H10A 120.7 C9B C10B C11B 118.7(7) C9B C10B H10B 120.6 C11B C10B H10B 120.6 C12B C11B C10B 118.2(6) C12B C11B H11B 120.9 C10B C11B H11B 120.9 C12A C11A C10A 118.9(6) C12A C11A H11A 120.5 C10A C11A H11A 120.5 N3A C12A C11A 122.5(5) N3A C12A H12A 118.7 C11A C12A H12A 118.7 N3B C12B C11B 124.3(6) N3B C12B H12B 117.9 C11B C12B H12B 117.9 N2B C13B C14B 110.6(4) N2B C13B H13A 109.5 C14B C13B H13A 109.5 N2B C13B H13B 109.5 C14B C13B H13B 109.5 H13A C13B H13B 108.1 N2A C13A C14A 110.8(4) N2A C13A H13C 109.5 C14A C13A H13C 109.5 N2A C13A H13D 109.5 C14A C13A H13D 109.5 H13C C13A H13D 108.1 N4B C14B C15B 123.6(4) N4B C14B C13B 115.2(4) C15B C14B C13B 121.2(4) N4A C14A C15A 122.8(5) N4A C14A C13A 116.0(4) C15A C14A C13A 121.2(4) C14B C15B C16B 117.9(4) C14B C15B H15B 121.0 C16B C15B H15B 121.0 C14A C15A C16A 118.8(5) C14A C15A H15A 120.6 C16A C15A H15A 120.6 C17B C16B C15B 119.5(4) C17B C16B H16B 120.2 C15B C16B H16B 120.2 C17A C16A C15A 119.8(5) C17A C16A H16A 120.1 C15A C16A H16A 120.1 C16B C17B C18B 118.7(4) C16B C17B H17B 120.6 C18B C17B H17B 120.6 C16A C17A C18A 118.4(5) C16A C17A H17A 120.8 C18A C17A H17A 120.8 N4B C18B N5B 114.9(4) N4B C18B C17B 122.2(4) N5B C18B C17B 122.8(4) N4A C18A N5A 115.4(4) N4A C18A C17A 122.0(4) N5A C18A C17A 122.6(4) N5B C19B C20B 111.3(4) N5B C19B H19A 109.4 C20B C19B H19A 109.4 N5B C19B H19B 109.4 C20B C19B H19B 109.4 H19A C19B H19B 108.0 C21B C20B C25B 116.5(5) C21B C20B C19B 122.4(5) C25B C20B C19B 121.1(5) N5A C19A C20G 118(2) N5A C19A C20A 113.7(6) N5A C19A H19C 108.8 C20A C19A H19C 108.8 N5A C19A H19D 108.8 C20A C19A H19D 108.8 H19C C19A H19D 107.7 C21A C20A C25A 115.7(7) C21A C20A C19A 122.1(6) C25A C20A C19A 122.1(7) F1A C21A C20A 119.4(7) F1A C21A C22A 119.3(8) C20A C21A C22A 121.2(8) F2A C22A C21A 119.4(9) F2A C22A C23A 120.9(8) C21A C22A C23A 119.7(9) F3A C23A C24A 121.8(10) F3A C23A C22A 117.8(10) C24A C23A C22A 120.4(8) F4A C24A C25A 123.4(10) F4A C24A C23A 118.7(8) C25A C24A C23A 117.9(8) C24A C25A F5A 116.2(7) C24A C25A C20A 124.9(9) F5A C25A C20A 118.9(7) C21G C20G C25G 121.1(16) C21G C20G C19A 112.7(17) C25G C20G C19A 124.7(18) F1G C21G C20G 118(2) F1G C21G C22G 123(2) C20G C21G C22G 118.3(18) F2G C22G C23G 122(2) F2G C22G C21G 118(2) C23G C22G C21G 118.9(18) C24G C23G F3G 118(2) C24G C23G C22G 122.5(18) F3G C23G C22G 119(2) F4G C24G C23G 121(2) F4G C24G C25G 122(2) C23G C24G C25G 116.8(18) C24G C25G F5G 115.8(18) C24G C25G C20G 121.6(18) F5G C25G C20G 122.4(19) F1B C21B C20B 119.0(5) F1B C21B C22B 118.7(5) C20B C21B C22B 122.3(5) F2B C22B C23B 120.8(5) F2B C22B C21B 119.9(6) C23B C22B C21B 119.3(5) F3B C23B C24B 119.8(6) F3B C23B C22B 119.8(5) C24B C23B C22B 120.4(5) F4B C24B C23B 120.7(5) F4B C24B C25B 120.3(5) C23B C24B C25B 119.0(5) F5B C25B C24B 117.1(5) F5B C25B C20B 120.6(5) C24B C25B C20B 122.4(5) C1B N1B C5B 117.4(5) C1B N1B Cu1 116.9(3) C5B N1B Cu1 125.5(4) C1A N1A C5A 117.3(5) C1A N1A Cu2 115.1(4) C5A N1A Cu2 127.6(5) C13B N2B C7B 109.0(4) C13B N2B C6B 112.3(4) C7B N2B C6B 107.9(4) C13B N2B Cu2 106.8(3) C7B N2B Cu2 103.8(3) C6B N2B Cu2 116.7(3) C13A N2A C6A 111.6(5) C13A N2A C7A 109.8(4) C6A N2A C7A 109.5(5) C13A N2A Cu1 104.2(3) C6A N2A Cu1 116.7(3) C7A N2A Cu1 104.6(3) C8A N3A C12A 118.5(5) C8A N3A Cu1 116.2(4) C12A N3A Cu1 125.2(3) C12B N3B C8B 116.6(5) C12B N3B Cu2 127.4(4) C8B N3B Cu2 116.0(4) C18B N4B C14B 117.9(4) C18B N4B Cu2 127.3(3) C14B N4B Cu2 113.0(3) C14A N4A C18A 118.1(4) C14A N4A Cu1 109.6(3) C18A N4A Cu1 129.1(3) C18B N5B C19B 122.0(4) C18B N5B H5B 119.0 C19B N5B H5B 119.0 C18A N5A C19A 124.3(4) C18A N5A H5A 117.9 C19A N5A H5A 117.9 N1D Cu3 N3C 148.69(19) N1D Cu3 N4C 102.37(18) N3C Cu3 N4C 98.05(17) N1D Cu3 N2C 124.38(19) N3C Cu3 N2C 83.46(17) N4C Cu3 N2C 75.91(17) N1C Cu4 N3D 150.06(19) N1C Cu4 N4D 101.08(17) N3D Cu4 N4D 99.41(16) N1C Cu4 N2D 123.61(19) N3D Cu4 N2D 82.33(18) N4D Cu4 N2D 76.66(16) N1C C1C C2C 123.8(6) N1C C1C H1C 118.1 C2C C1C H1C 118.1 N1D C1D C2D 124.2(7) N1D C1D H1D 117.9 C2D C1D H1D 117.9 C3C C2C C1C 117.5(6) C3C C2C H2C 121.3 C1C C2C H2C 121.3 C1D C2D C3D 118.1(8) C1D C2D H2D 120.9 C3D C2D H2D 120.9 C4C C3C C2C 119.8(6) C4C C3C H3C 120.1 C2C C3C H3C 120.1 C4D C3D C2D 118.8(6) C4D C3D H3D 120.6 C2D C3D H3D 120.6 C3D C4D C5D 121.6(7) C3D C4D H4D 119.2 C5D C4D H4D 119.2 C3C C4C C5C 119.6(6) C3C C4C H4C 120.2 C5C C4C H4C 120.2 N1D C5D C4D 120.0(6) N1D C5D C6D 118.5(5) C4D C5D C6D 121.5(6) N1C C5C C4C 121.3(6) N1C C5C C6C 117.7(5) C4C C5C C6C 120.9(6) C5D C6D N2D 113.6(5) C5D C6D H6D1 108.9 N2D C6D H6D1 108.9 C5D C6D H6D2 108.9 N2D C6D H6D2 108.9 H6D1 C6D H6D2 107.7 C5C C6C N2C 112.8(5) C5C C6C H6C1 109.0 N2C C6C H6C1 109.0 C5C C6C H6C2 109.0 N2C C6C H6C2 109.0 H6C1 C6C H6C2 107.8 N2D C7D C8D 113.7(4) N2D C7D H7D1 108.8 C8D C7D H7D1 108.8 N2D C7D H7D2 108.8 C8D C7D H7D2 108.8 H7D1 C7D H7D2 107.7 N2C C7C C8C 115.1(4) N2C C7C H7C1 108.5 C8C C7C H7C1 108.5 N2C C7C H7C2 108.5 C8C C7C H7C2 108.5 H7C1 C7C H7C2 107.5 N3D C8D C9D 122.7(5) N3D C8D C7D 118.0(5) C9D C8D C7D 119.1(5) N3C C8C C9C 122.4(5) N3C C8C C7C 117.4(5) C9C C8C C7C 120.0(5) C10D C9D C8D 118.8(6) C10D C9D H9D 120.6 C8D C9D H9D 120.6 C10C C9C C8C 119.7(5) C10C C9C H9C 120.1 C8C C9C H9C 120.1 C9D C10D C11D 118.9(5) C9D C10D H10D 120.6 C11D C10D H10D 120.6 C9C C10C C11C 118.7(5) C9C C10C H10C 120.6 C11C C10C H10C 120.6 C12C C11C C10C 119.2(6) C12C C11C H11C 120.4 C10C C11C H11C 120.4 C12D C11D C10D 119.4(6) C12D C11D H11D 120.3 C10D C11D H11D 120.3 N3C C12C C11C 122.9(5) N3C C12C H12C 118.6 C11C C12C H12C 118.6 N3D C12D C11D 122.6(5) N3D C12D H12D 118.7 C11D C12D H12D 118.7 N2D C13D C14D 110.4(4) N2D C13D H13E 109.6 C14D C13D H13E 109.6 N2D C13D H13F 109.6 C14D C13D H13F 109.6 H13E C13D H13F 108.1 N2C C13C C14C 112.0(5) N2C C13C H13G 109.2 C14C C13C H13G 109.2 N2C C13C H13H 109.2 C14C C13C H13H 109.2 H13G C13C H13H 107.9 N4D C14D C15D 123.7(5) N4D C14D C13D 114.9(4) C15D C14D C13D 121.4(5) N4C C14C C15C 123.1(6) N4C C14C C13C 115.5(5) C15C C14C C13C 121.5(6) C14D C15D C16D 116.9(5) C14D C15D H15D 121.6 C16D C15D H15D 121.6 C14C C15C C16C 117.1(6) C14C C15C H15C 121.5 C16C C15C H15C 121.5 C17D C16D C15D 120.8(5) C17D C16D H16D 119.6 C15D C16D H16D 119.6 C17C C16C C15C 120.4(6) C17C C16C H16C 119.8 C15C C16C H16C 119.8 C16D C17D C18D 117.7(5) C16D C17D H17D 121.1 C18D C17D H17D 121.1 C16C C17C C18C 118.8(6) C16C C17C H17C 120.6 C18C C17C H17C 120.6 N4D C18D N5D 116.0(5) N4D C18D C17D 122.0(5) N5D C18D C17D 121.9(5) N4C C18C N5C 114.1(5) N4C C18C C17C 122.3(5) N5C C18C C17C 123.5(5) N5D C19D C20D 112.5(4) N5D C19D H19E 109.1 C20D C19D H19E 109.1 N5D C19D H19F 109.1 C20D C19D H19F 109.1 H19E C19D H19F 107.8 N5C C19C C20C 113.1(5) N5C C19C H19G 109.0 C20C C19C H19G 109.0 N5C C19C H19H 109.0 C20C C19C H19H 109.0 H19G C19C H19H 107.8 C21C C20C C25C 117.4(5) C21C C20C C19C 122.9(5) C25C C20C C19C 119.6(5) C25D C20D C21D 115.7(6) C25D C20D C19D 123.7(5) C21D C20D C19D 120.6(5) F1D C21D C22D 118.7(5) F1D C21D C20D 119.1(6) C22D C21D C20D 122.2(6) F1C C21C C20C 120.7(6) F1C C21C C22C 117.4(5) C20C C21C C22C 121.9(6) F2C C22C C23C 120.3(6) F2C C22C C21C 119.8(6) C23C C22C C21C 120.0(6) F2D C22D C23D 120.4(6) F2D C22D C21D 119.2(6) C23D C22D C21D 120.4(6) F3D C23D C24D 120.2(7) F3D C23D C22D 120.6(7) C24D C23D C22D 119.1(7) F3C C23C C22C 120.9(6) F3C C23C C24C 119.8(7) C22C C23C C24C 119.4(6) F4D C24D C23D 119.3(7) F4D C24D C25D 120.6(6) C23D C24D C25D 120.1(6) F4C C24C C25C 121.2(6) F4C C24C C23C 119.7(6) C25C C24C C23C 119.1(6) F5D C25D C20D 120.2(6) F5D C25D C24D 117.3(5) C20D C25D C24D 122.4(6) F5C C25C C24C 117.5(5) F5C C25C C20C 120.1(5) C24C C25C C20C 122.3(5) C1D N1D C5D 117.3(5) C1D N1D Cu3 116.8(4) C5D N1D Cu3 125.7(4) C1C N1C C5C 117.9(5) C1C N1C Cu4 116.6(4) C5C N1C Cu4 125.4(4) C13D N2D C7D 109.9(4) C13D N2D C6D 111.0(4) C7D N2D C6D 109.6(4) C13D N2D Cu4 105.2(3) C7D N2D Cu4 104.6(3) C6D N2D Cu4 116.2(3) C6C N2C C7C 110.7(5) C6C N2C C13C 110.3(4) C7C N2C C13C 109.7(5) C6C N2C Cu3 117.1(3) C7C N2C Cu3 102.9(3) C13C N2C Cu3 105.7(4) C8D N3D C12D 117.5(5) C8D N3D Cu4 116.5(4) C12D N3D Cu4 125.8(4) C8C N3C C12C 117.1(5) C8C N3C Cu3 116.0(4) C12C N3C Cu3 126.9(3) C18D N4D C14D 118.9(4) C18D N4D Cu4 126.0(3) C14D N4D Cu4 114.7(3) C14C N4C C18C 118.2(5) C14C N4C Cu3 115.6(4) C18C N4C Cu3 126.2(4) C18D N5D C19D 123.8(5) C18D N5D H5D 118.1 C19D N5D H5D 118.1 C18C N5C C19C 123.4(5) C18C N5C H5C 118.3 C19C N5C H5C 118.3 N1F Cu5 N3E 152.58(17) N1F Cu5 N4E 101.31(15) N3E Cu5 N4E 93.22(15) N1F Cu5 N2E 123.54(16) N3E Cu5 N2E 81.92(17) N4E Cu5 N2E 78.48(15) N1E Cu6 N3F 145.35(18) N1E Cu6 N4F 100.78(17) N3F Cu6 N4F 109.57(16) N1E Cu6 N2F 120.98(17) N3F Cu6 N2F 82.83(16) N4F Cu6 N2F 76.94(15) N1E C1E C2E 123.9(6) N1E C1E H1E 118.1 C2E C1E H1E 118.1 C3E C2E C1E 118.5(6) C3E C2E H2E 120.8 C1E C2E H2E 120.8 C4E C3E C2E 118.6(6) C4E C3E H3E 120.7 C2E C3E H3E 120.7 C3E C4E C5E 119.8(6) C3E C4E H4E 120.1 C5E C4E H4E 120.1 N1E C5E C4E 121.7(6) N1E C5E C6E 117.1(5) C4E C5E C6E 121.2(5) N2E C6E C5E 112.7(4) N2E C6E H6E1 109.1 C5E C6E H6E1 109.1 N2E C6E H6E2 109.1 C5E C6E H6E2 109.1 H6E1 C6E H6E2 107.8 N2E C7E C8E 115.1(4) N2E C7E H7E1 108.5 C8E C7E H7E1 108.5 N2E C7E H7E2 108.5 C8E C7E H7E2 108.5 H7E1 C7E H7E2 107.5 N3E C8E C9E 122.5(5) N3E C8E C7E 118.4(4) C9E C8E C7E 119.0(5) C8E C9E C10E 119.1(5) C8E C9E H9E 120.4 C10E C9E H9E 120.4 C11E C10E C9E 118.8(5) C11E C10E H10E 120.6 C9E C10E H10E 120.6 C10E C11E C12E 118.5(5) C10E C11E H11E 120.7 C12E C11E H11E 120.7 N3E C12E C11E 123.5(5) N3E C12E H12E 118.3 C11E C12E H12E 118.3 N2E C13E C14E 111.8(4) N2E C13E H13I 109.2 C14E C13E H13I 109.2 N2E C13E H13J 109.2 C14E C13E H13J 109.2 H13I C13E H13J 107.9 N4E C14E C15E 122.3(5) N4E C14E C13E 115.7(4) C15E C14E C13E 121.9(4) C14E C15E C16E 118.1(5) C14E C15E H15E 121.0 C16E C15E H15E 121.0 C17E C16E C15E 120.3(5) C17E C16E H16E 119.9 C15E C16E H16E 119.9 C16E C17E C18E 118.3(5) C16E C17E H17E 120.9 C18E C17E H17E 120.9 N4E C18E N5E 115.7(4) N4E C18E C17E 121.7(4) N5E C18E C17E 122.5(4) N5E C19E C20E 112.1(4) N5E C19E H19I 109.2 C20E C19E H19I 109.2 N5E C19E H19J 109.2 C20E C19E H19J 109.2 H19I C19E H19J 107.9 C21E C20E C25E 117.1(13) C21E C20E C19E 127.8(10) C25E C20E C19E 115.0(10) F1E C21E C20E 118.5(16) F1E C21E C22E 120.7(16) C20E C21E C22E 120.6(16) F2E C22E C23E 124.7(17) F2E C22E C21E 115.2(16) C23E C22E C21E 120.1(16) C24E C23E C22E 120.6(16) C24E C23E F3E 120.3(18) C22E C23E F3E 118.7(18) F4E C24E C23E 118.2(17) F4E C24E C25E 123.9(18) C23E C24E C25E 117.7(17) C24E C25E F5E 113.5(17) C24E C25E C20E 123.5(17) F5E C25E C20E 123.0(18) F1H C21H C22H 118.3(9) F2H C22H C21H 122.6(9) F2H C22H C23H 119.5(9) C21H C22H C23H 117.9(9) F3H C23H C24H 120.4(11) F3H C23H C22H 119.2(11) C24H C23H C22H 120.4(9) F4H C24H C23H 121.3(11) F4H C24H C25H 118.1(11) C23H C24H C25H 120.6(10) F5H C25H C24H 120.2(10) C1E N1E C5E 117.4(5) C1E N1E Cu6 115.5(4) C5E N1E Cu6 127.1(4) C7E N2E C13E 109.2(4) C7E N2E C6E 109.4(4) C13E N2E C6E 110.9(4) C7E N2E Cu5 106.2(3) C13E N2E Cu5 104.1(3) C6E N2E Cu5 116.7(3) C12E N3E C8E 117.5(4) C12E N3E Cu5 124.6(3) C8E N3E Cu5 117.0(3) C14E N4E C18E 119.1(4) C14E N4E Cu5 112.1(3) C18E N4E Cu5 126.5(3) C18E N5E C19E 121.4(4) C18E N5E H5E 119.3 C19E N5E H5E 119.3 N1F C1F C2F 123.4(4) N1F C1F H1F 118.3 C2F C1F H1F 118.3 C3F C2F C1F 118.6(5) C3F C2F H2F 120.7 C1F C2F H2F 120.7 C2F C3F C4F 118.7(5) C2F C3F H3F 120.6 C4F C3F H3F 120.6 C5F C4F C3F 119.8(5) C5F C4F H4F 120.1 C3F C4F H4F 120.1 N1F C5F C4F 121.9(4) N1F C5F C6F 117.1(4) C4F C5F C6F 121.0(4) N2F C6F C5F 112.7(4) N2F C6F H6F1 109.0 C5F C6F H6F1 109.0 N2F C6F H6F2 109.0 C5F C6F H6F2 109.0 H6F1 C6F H6F2 107.8 N2F C7F C8F 113.1(4) N2F C7F H7F1 109.0 C8F C7F H7F1 109.0 N2F C7F H7F2 109.0 C8F C7F H7F2 109.0 H7F1 C7F H7F2 107.8 N3F C8F C9F 121.6(5) N3F C8F C7F 117.7(4) C9F C8F C7F 120.5(5) C10F C9F C8F 119.2(5) C10F C9F H9F 120.4 C8F C9F H9F 120.4 C9F C10F C11F 118.9(5) C9F C10F H10F 120.6 C11F C10F H10F 120.6 C12F C11F C10F 119.0(5) C12F C11F H11F 120.5 C10F C11F H11F 120.5 N3F C12F C11F 122.6(5) N3F C12F H12F 118.7 C11F C12F H12F 118.7 N2F C13F C14F 111.1(4) N2F C13F H13K 109.4 C14F C13F H13K 109.4 N2F C13F H13L 109.4 C14F C13F H13L 109.4 H13K C13F H13L 108.0 N4F C14F C15F 123.4(5) N4F C14F C13F 116.1(4) C15F C14F C13F 120.4(5) C14F C15F C16F 117.3(5) C14F C15F H15F 121.3 C16F C15F H15F 121.3 C17F C16F C15F 120.3(5) C17F C16F H16F 119.8 C15F C16F H16F 119.8 C16F C17F C18F 118.7(5) C16F C17F H17F 120.7 C18F C17F H17F 120.7 N5F C18F N4F 116.5(5) N5F C18F C17F 122.1(5) N4F C18F C17F 121.3(6) C18F N5F C19F 123.5(17) C18F N5F C19I 123.1(14) C18F N5F H5F 118.2 C19F N5F H5F 118.2 C20F C19F N5F 110.6(16) C20F C19F H19K 109.5 N5F C19F H19K 109.5 C20F C19F H19L 109.5 N5F C19F H19L 109.5 H19K C19F H19L 108.1 C21F C20F C25F 116.9(15) C21F C20F C19F 121.8(17) C25F C20F C19F 120.0(18) F1F C21F C20F 117.2(17) F1F C21F C22F 122.6(18) C20F C21F C22F 120.2(16) F2F C22F C23F 122.4(17) F2F C22F C21F 117.1(16) C23F C22F C21F 119.9(16) C22F C23F C24F 121.8(16) C22F C23F F3F 119.9(17) C24F C23F F3F 118.3(17) F4F C24F C25F 124.8(16) F4F C24F C23F 119.4(16) C25F C24F C23F 115.8(16) C24F C25F F5F 116.1(15) C24F C25F C20F 124.7(16) F5F C25F C20F 119.2(15) C20I C19I N5F 116.0(14) C20I C19I H19M 108.3 N5F C19I H19M 108.3 C20I C19I H19N 108.3 N5F C19I H19N 108.3 H19M C19I H19N 107.4 C21I C20I C25I 117.6(14) C21I C20I C19I 122.7(15) C25I C20I C19I 119.3(13) F1I C21I C20I 119.8(14) F1I C21I C22I 120.3(14) C20I C21I C22I 119.9(14) F2I C22I C23I 128.4(16) F2I C22I C21I 111.2(15) C23I C22I C21I 120.4(14) C24I C23I C22I 120.6(15) C24I C23I F3I 117.5(15) C22I C23I F3I 121.9(15) F4I C24I C23I 120.4(16) F4I C24I C25I 122.8(15) C23I C24I C25I 116.8(15) F5I C25I C24I 116.8(14) F5I C25I C20I 118.6(14) C24I C25I C20I 124.5(14) C1F N1F C5F 117.5(4) C1F N1F Cu5 116.2(3) C5F N1F Cu5 126.3(3) C13F N2F C7F 108.6(4) C13F N2F C6F 111.6(4) C7F N2F C6F 109.3(4) C13F N2F Cu6 108.3(3) C7F N2F Cu6 101.8(3) C6F N2F Cu6 116.6(3) C8F N3F C12F 118.6(5) C8F N3F Cu6 114.0(3) C12F N3F Cu6 127.0(4) C14F N4F C18F 118.8(5) C14F N4F Cu6 114.2(3) C18F N4F Cu6 126.3(4) F7A Sb1 F6A 91.5(5) F7A Sb1 F8A 92.4(5) F6A Sb1 F8A 175.9(5) F7A Sb1 F10A 93.2(6) F6A Sb1 F10A 91.6(6) F8A Sb1 F10A 89.3(6) F7A Sb1 F11A 92.2(5) F6A Sb1 F11A 89.9(5) F8A Sb1 F11A 88.7(5) F10A Sb1 F11A 174.3(7) F7A Sb1 F9A 178.6(6) F6A Sb1 F9A 87.1(5) F8A Sb1 F9A 89.0(5) F10A Sb1 F9A 87.1(6) F11A Sb1 F9A 87.6(5) F8B Sb1' F9B 94.2(7) F8B Sb1' F10B 91.8(8) F9B Sb1' F10B 89.8(8) F8B Sb1' F7B 90.2(6) F9B Sb1' F7B 175.4(6) F10B Sb1' F7B 89.1(8) F8B Sb1' F11B 91.7(8) F9B Sb1' F11B 90.8(7) F10B Sb1' F11B 176.4(10) F7B Sb1' F11B 90.1(7) F8B Sb1' F6B 177.8(8) F9B Sb1' F6B 88.0(6) F10B Sb1' F6B 87.9(8) F7B Sb1' F6B 87.5(6) F11B Sb1' F6B 88.5(7) F6C Sb2 F8C 179.47(19) F6C Sb2 F11C 90.56(17) F8C Sb2 F11C 89.96(18) F6C Sb2 F9C 90.07(16) F8C Sb2 F9C 90.03(17) F11C Sb2 F9C 90.15(14) F6C Sb2 F10C 90.21(18) F8C Sb2 F10C 89.26(19) F11C Sb2 F10C 178.37(19) F9C Sb2 F10C 91.29(17) F6C Sb2 F7C 89.21(15) F8C Sb2 F7C 90.70(16) F11C Sb2 F7C 89.10(16) F9C Sb2 F7C 178.95(15) F10C Sb2 F7C 89.47(18) F9D Sb3 F10D 89.63(15) F9D Sb3 F11D 89.85(14) F10D Sb3 F11D 179.30(14) F9D Sb3 F7D 179.66(14) F10D Sb3 F7D 90.71(14) F11D Sb3 F7D 89.80(13) F9D Sb3 F6D 90.85(16) F10D Sb3 F6D 91.83(14) F11D Sb3 F6D 88.65(13) F7D Sb3 F6D 89.13(13) F9D Sb3 F8D 91.24(17) F10D Sb3 F8D 90.25(15) F11D Sb3 F8D 89.29(14) F7D Sb3 F8D 88.78(14) F6D Sb3 F8D 177.06(14) F11E Sb4 F9E 91.0(8) F11E Sb4 F7E 101.8(8) F9E Sb4 F7E 166.9(9) F11E Sb4 F6E 91.8(9) F9E Sb4 F6E 91.7(10) F7E Sb4 F6E 90.8(10) F11E Sb4 F10E 168.4(11) F9E Sb4 F10E 77.5(8) F7E Sb4 F10E 89.8(6) F6E Sb4 F10E 86.7(9) F11E Sb4 F8E 90.5(9) F9E Sb4 F8E 88.7(10) F7E Sb4 F8E 88.2(9) F6E Sb4 F8E 177.6(13) F10E Sb4 F8E 91.1(8) F7F Sb5 F11F 91.8(4) F7F Sb5 F9F 179.0(4) F11F Sb5 F9F 89.0(4) F7F Sb5 F10F 90.2(4) F11F Sb5 F10F 178.0(4) F9F Sb5 F10F 89.1(3) F7F Sb5 F8F 89.1(3) F11F Sb5 F8F 89.7(4) F9F Sb5 F8F 91.5(3) F10F Sb5 F8F 89.8(3) F7F Sb5 F6F 87.9(3) F11F Sb5 F6F 89.8(3) F9F Sb5 F6F 91.5(3) F10F Sb5 F6F 90.8(3) F8F Sb5 F6F 176.9(3) F7G Sb5' F11G 92.9(12) F7G Sb5' F8G 88.5(12) F11G Sb5' F8G 93.2(13) F7G Sb5' F9G 176.7(14) F11G Sb5' F9G 89.4(12) F8G Sb5' F9G 88.9(12) F7G Sb5' F10G 93.3(12) F11G Sb5' F10G 169.6(14) F8G Sb5' F10G 95.3(12) F9G Sb5' F10G 84.8(12) F7G Sb5' F6G 93.1(12) F11G Sb5' F6G 86.8(12) F8G Sb5' F6G 178.4(13) F9G Sb5' F6G 89.5(11) F10G Sb5' F6G 84.5(12) F9J Sb5J F11J 95.1(12) F9J Sb5J F6J 93.4(11) F11J Sb5J F6J 92.7(12) F9J Sb5J F10J 87.9(11) F11J Sb5J F10J 176.5(14) F6J Sb5J F10J 88.7(11) F9J Sb5J F8J 92.4(11) F11J Sb5J F8J 86.6(12) F6J Sb5J F8J 174.2(13) F10J Sb5J F8J 91.7(12) F9J Sb5J F7J 174.5(13) F11J Sb5J F7J 89.8(12) F6J Sb5J F7J 88.8(11) F10J Sb5J F7J 87.1(11) F8J Sb5J F7J 85.4(11) F6H Sb6 F9H 95.7(10) F6H Sb6 F11H 92.8(7) F9H Sb6 F11H 94.2(8) F6H Sb6 F10H 93.6(8) F9H Sb6 F10H 89.4(8) F11H Sb6 F10H 172.3(8) F6H Sb6 F7H 93.7(9) F9H Sb6 F7H 170.2(9) F11H Sb6 F7H 88.0(8) F10H Sb6 F7H 87.3(8) F6H Sb6 F8H 177.9(10) F9H Sb6 F8H 84.7(10) F11H Sb6 F8H 85.1(9) F10H Sb6 F8H 88.4(9) F7H Sb6 F8H 86.0(10) F9I Sb6' F11I 91.1(6) F9I Sb6' F8I 95.3(7) F11I Sb6' F8I 92.4(7) F9I Sb6' F7I 177.0(5) F11I Sb6' F7I 90.0(5) F8I Sb6' F7I 87.4(6) F9I Sb6' F10I 90.6(6) F11I Sb6' F10I 173.8(5) F8I Sb6' F10I 93.4(7) F7I Sb6' F10I 88.0(4) F9I Sb6' F6I 88.9(5) F11I Sb6' F6I 87.0(4) F8I Sb6' F6I 175.8(7) F7I Sb6' F6I 88.4(3) F10I Sb6' F6I 87.0(5) F11K Sb7 F8K 91.3(6) F11K Sb7 F6K 90.8(5) F8K Sb7 F6K 177.9(5) F11K Sb7 F9K 90.2(5) F8K Sb7 F9K 90.3(4) F6K Sb7 F9K 90.2(4) F11K Sb7 F7K 93.9(4) F8K Sb7 F7K 88.2(4) F6K Sb7 F7K 91.1(4) F9K Sb7 F7K 175.7(4) F11K Sb7 F10K 174.2(4) F8K Sb7 F10K 92.5(5) F6K Sb7 F10K 85.4(3) F9K Sb7 F10K 85.4(3) F7K Sb7 F10K 90.6(3) C2S C1S H1S1 109.5 C2S C1S H1S2 109.5 H1S1 C1S H1S2 109.5 C2S C1S H1S3 109.5 H1S1 C1S H1S3 109.5 H1S2 C1S H1S3 109.5 O1S C2S C1S 109.3(7) O1S C2S H2S1 109.8 C1S C2S H2S1 109.8 O1S C2S H2S2 109.8 C1S C2S H2S2 109.8 H2S1 C2S H2S2 108.3 C3S O1S C2S 111.3(7) O1S C3S C4S 108.8(7) O1S C3S H3S1 109.9 C4S C3S H3S1 109.9 O1S C3S H3S2 109.9 C4S C3S H3S2 109.9 H3S1 C3S H3S2 108.3 C3S C4S H4S1 109.5 C3S C4S H4S2 109.5 H4S1 C4S H4S2 109.5 C3S C4S H4S3 109.5 H4S1 C4S H4S3 109.5 H4S2 C4S H4S3 109.5 C6S C5S H5S1 109.5 C6S C5S H5S2 109.5 H5S1 C5S H5S2 109.5 C6S C5S H5S3 109.5 H5S1 C5S H5S3 109.5 H5S2 C5S H5S3 109.5 C5S C6S O2S 110.4(9) C5S C6S H6S1 109.6 O2S C6S H6S1 109.6 C5S C6S H6S2 109.6 O2S C6S H6S2 109.6 H6S1 C6S H6S2 108.1 C7S O2S C6S 112.9(9) O2S C7S C8S 110.8(12) O2S C7S H7S1 109.5 C8S C7S H7S1 109.5 O2S C7S H7S2 109.5 C8S C7S H7S2 109.5 H7S1 C7S H7S2 108.1 C7S C8S H8S1 109.5 C7S C8S H8S2 109.5 H8S1 C8S H8S2 109.5 C7S C8S H8S3 109.5 H8S1 C8S H8S3 109.5 H8S2 C8S H8S3 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Cu1 N1B 1.963(4) Cu1 N3A 1.986(4) Cu1 N2A 2.223(4) Cu1 N4A 2.286(4) Cu2 N1A 1.969(5) Cu2 N3B 1.982(5) Cu2 N2B 2.235(4) Cu2 N4B 2.246(4) C1B N1B 1.331(7) C1B C2B 1.383(8) C1B H1B 0.9500 C1A N1A 1.344(9) C1A C2A 1.383(9) C1A H1A 0.9500 C2B C3B 1.394(9) C2B H2B 0.9500 C2A C3A 1.392(12) C2A H2A 0.9500 C3B C4B 1.360(9) C3B H3B 0.9500 C3A C4A 1.358(14) C3A H3A 0.9500 C4B C5B 1.404(7) C4B H4B 0.9500 C4A C5A 1.391(10) C4A H4A 0.9500 C5B N1B 1.349(6) C5B C6B 1.497(7) C5A N1A 1.346(7) C5A C6A 1.493(10) C6B N2B 1.489(5) C6B H6B1 0.9900 C6B H6B2 0.9900 C6A N2A 1.481(7) C6A H6A1 0.9900 C6A H6A2 0.9900 C7A C8A 1.466(9) C7A N2A 1.501(8) C7A H7A1 0.9900 C7A H7A2 0.9900 C7B N2B 1.481(7) C7B C8B 1.494(8) C7B H7B1 0.9900 C7B H7B2 0.9900 C8A N3A 1.346(6) C8A C9A 1.400(9) C8B N3B 1.369(7) C8B C9B 1.375(9) C9A C10A 1.365(11) C9A H9A 0.9500 C9B C10B 1.361(10) C9B H9B 0.9500 C10A C11A 1.390(10) C10A H10A 0.9500 C10B C11B 1.380(11) C10B H10B 0.9500 C11B C12B 1.375(10) C11B H11B 0.9500 C11A C12A 1.384(8) C11A H11A 0.9500 C12A N3A 1.353(7) C12A H12A 0.9500 C12B N3B 1.340(7) C12B H12B 0.9500 C13B N2B 1.471(6) C13B C14B 1.507(6) C13B H13A 0.9900 C13B H13B 0.9900 C13A N2A 1.480(7) C13A C14A 1.512(7) C13A H13C 0.9900 C13A H13D 0.9900 C14B N4B 1.350(6) C14B C15B 1.391(6) C14A N4A 1.348(6) C14A C15A 1.370(7) C15B C16B 1.396(7) C15B H15B 0.9500 C15A C16A 1.388(8) C15A H15A 0.9500 C16B C17B 1.386(6) C16B H16B 0.9500 C16A C17A 1.369(7) C16A H16A 0.9500 C17B C18B 1.410(6) C17B H17B 0.9500 C17A C18A 1.404(7) C17A H17A 0.9500 C18B N4B 1.348(6) C18B N5B 1.371(6) C18A N4A 1.349(6) C18A N5A 1.362(6) C19B N5B 1.445(6) C19B C20B 1.510(7) C19B H19A 0.9900 C19B H19B 0.9900 C20B C21B 1.378(7) C20B C25B 1.389(8) C19A N5A 1.450(6) C19A C20G 1.505(12) C19A C20A 1.514(8) C19A H19C 0.9900 C19A H19D 0.9900 C20A C21A 1.374(11) C20A C25A 1.402(9) C21A F1A 1.338(10) C21A C22A 1.384(10) C22A F2A 1.354(11) C22A C23A 1.397(13) C23A F3A 1.355(9) C23A C24A 1.362(14) C24A F4A 1.328(10) C24A C25A 1.349(11) C25A F5A 1.362(11) C20G C21G 1.348(18) C20G C25G 1.386(17) C21G F1G 1.328(18) C21G C22G 1.404(18) C22G F2G 1.344(19) C22G C23G 1.39(2) C23G C24G 1.37(2) C23G F3G 1.385(18) C24G F4G 1.338(18) C24G C25G 1.370(18) C25G F5G 1.380(19) C21B F1B 1.357(6) C21B C22B 1.385(8) C22B F2B 1.341(6) C22B C23B 1.373(9) C23B F3B 1.332(6) C23B C24B 1.371(8) C24B F4B 1.335(7) C24B C25B 1.386(7) C25B F5B 1.339(6) N5B H5B 0.8800 N5A H5A 0.8800 Cu3 N1D 1.955(4) Cu3 N3C 1.974(4) Cu3 N4C 2.202(4) Cu3 N2C 2.241(4) Cu4 N1C 1.953(4) Cu4 N3D 1.980(4) Cu4 N4D 2.195(4) Cu4 N2D 2.223(4) C1C N1C 1.344(7) C1C C2C 1.394(8) C1C H1C 0.9500 C1D N1D 1.344(8) C1D C2D 1.374(9) C1D H1D 0.9500 C2C C3C 1.389(11) C2C H2C 0.9500 C2D C3D 1.386(13) C2D H2D 0.9500 C3C C4C 1.377(11) C3C H3C 0.9500 C3D C4D 1.347(12) C3D H3D 0.9500 C4D C5D 1.395(8) C4D H4D 0.9500 C4C C5C 1.396(8) C4C H4C 0.9500 C5D N1D 1.368(7) C5D C6D 1.482(9) C5C N1C 1.361(7) C5C C6C 1.472(8) C6D N2D 1.491(7) C6D H6D1 0.9900 C6D H6D2 0.9900 C6C N2C 1.478(7) C6C H6C1 0.9900 C6C H6C2 0.9900 C7D N2D 1.481(7) C7D C8D 1.514(8) C7D H7D1 0.9900 C7D H7D2 0.9900 C7C N2C 1.482(7) C7C C8C 1.517(8) C7C H7C1 0.9900 C7C H7C2 0.9900 C8D N3D 1.338(7) C8D C9D 1.398(8) C8C N3C 1.350(6) C8C C9C 1.384(8) C9D C10D 1.374(10) C9D H9D 0.9500 C9C C10C 1.367(10) C9C H9C 0.9500 C10D C11D 1.388(9) C10D H10D 0.9500 C10C C11C 1.381(9) C10C H10C 0.9500 C11C C12C 1.376(8) C11C H11C 0.9500 C11D C12D 1.370(8) C11D H11D 0.9500 C12C N3C 1.357(7) C12C H12C 0.9500 C12D N3D 1.362(7) C12D H12D 0.9500 C13D N2D 1.477(7) C13D C14D 1.524(7) C13D H13E 0.9900 C13D H13F 0.9900 C13C N2C 1.488(7) C13C C14C 1.516(9) C13C H13G 0.9900 C13C H13H 0.9900 C14D N4D 1.343(7) C14D C15D 1.381(8) C14C N4C 1.340(8) C14C C15C 1.387(9) C15D C16D 1.401(8) C15D H15D 0.9500 C15C C16C 1.406(10) C15C H15C 0.9500 C16D C17D 1.384(8) C16D H16D 0.9500 C16C C17C 1.347(10) C16C H16C 0.9500 C17D C18D 1.407(8) C17D H17D 0.9500 C17C C18C 1.395(8) C17C H17C 0.9500 C18D N4D 1.340(6) C18D N5D 1.369(6) C18C N4C 1.344(7) C18C N5C 1.360(7) C19D N5D 1.453(6) C19D C20D 1.521(8) C19D H19E 0.9900 C19D H19F 0.9900 C19C N5C 1.448(7) C19C C20C 1.535(8) C19C H19G 0.9900 C19C H19H 0.9900 C20C C21C 1.366(8) C20C C25C 1.382(8) C20D C25D 1.379(8) C20D C21D 1.380(8) C21D F1D 1.349(7) C21D C22D 1.379(9) C21C F1C 1.330(7) C21C C22C 1.391(9) C22C F2C 1.346(7) C22C C23C 1.371(10) C22D F2D 1.355(7) C22D C23D 1.360(10) C23D F3D 1.332(8) C23D C24D 1.359(10) C23C F3C 1.322(8) C23C C24C 1.393(10) C24D F4D 1.354(7) C24D C25D 1.382(10) C24C F4C 1.332(7) C24C C25C 1.382(9) C25D F5D 1.348(7) C25C F5C 1.341(7) N5D H5D 0.8800 N5C H5C 0.8800 Cu5 N1F 1.958(4) Cu5 N3E 1.993(4) Cu5 N4E 2.227(4) Cu5 N2E 2.245(4) Cu6 N1E 1.981(4) Cu6 N3F 2.004(4) Cu6 N4F 2.213(4) Cu6 N2F 2.226(4) C1E N1E 1.343(7) C1E C2E 1.386(8) C1E H1E 0.9500 C2E C3E 1.385(9) C2E H2E 0.9500 C3E C4E 1.376(10) C3E H3E 0.9500 C4E C5E 1.402(8) C4E H4E 0.9500 C5E N1E 1.348(7) C5E C6E 1.504(8) C6E N2E 1.492(6) C6E H6E1 0.9900 C6E H6E2 0.9900 C7E N2E 1.490(7) C7E C8E 1.500(7) C7E H7E1 0.9900 C7E H7E2 0.9900 C8E N3E 1.347(6) C8E C9E 1.388(7) C9E C10E 1.397(9) C9E H9E 0.9500 C10E C11E 1.376(9) C10E H10E 0.9500 C11E C12E 1.394(7) C11E H11E 0.9500 C12E N3E 1.344(7) C12E H12E 0.9500 C13E N2E 1.491(6) C13E C14E 1.502(7) C13E H13I 0.9900 C13E H13J 0.9900 C14E N4E 1.343(6) C14E C15E 1.384(7) C15E C16E 1.389(8) C15E H15E 0.9500 C16E C17E 1.374(7) C16E H16E 0.9500 C17E C18E 1.398(7) C17E H17E 0.9500 C18E N4E 1.345(6) C18E N5E 1.375(6) C19E N5E 1.452(6) C19E C20E 1.525(8) C19E H19I 0.9900 C19E H19J 0.9900 C20E C21E 1.347(17) C20E C25E 1.407(17) C21E F1E 1.318(18) C21E C22E 1.410(18) C22E F2E 1.353(17) C22E C23E 1.375(19) C23E C24E 1.367(19) C23E F3E 1.386(17) C24E F4E 1.339(18) C24E C25E 1.374(18) C25E F5E 1.376(18) C21H F1H 1.344(11) C21H C22H 1.360(13) C22H F2H 1.334(12) C22H C23H 1.414(15) C23H F3H 1.324(12) C23H C24H 1.358(17) C24H F4H 1.328(12) C24H C25H 1.384(16) C25H F5H 1.336(14) N5E H5E 0.8800 C1F N1F 1.347(6) C1F C2F 1.391(7) C1F H1F 0.9500 C2F C3F 1.369(7) C2F H2F 0.9500 C3F C4F 1.389(7) C3F H3F 0.9500 C4F C5F 1.388(6) C4F H4F 0.9500 C5F N1F 1.348(6) C5F C6F 1.513(6) C6F N2F 1.488(6) C6F H6F1 0.9900 C6F H6F2 0.9900 C7F N2F 1.475(6) C7F C8F 1.497(6) C7F H7F1 0.9900 C7F H7F2 0.9900 C8F N3F 1.336(7) C8F C9F 1.409(7) C9F C10F 1.377(8) C9F H9F 0.9500 C10F C11F 1.384(9) C10F H10F 0.9500 C11F C12F 1.384(8) C11F H11F 0.9500 C12F N3F 1.345(7) C12F H12F 0.9500 C13F N2F 1.465(6) C13F C14F 1.509(7) C13F H13K 0.9900 C13F H13L 0.9900 C14F N4F 1.344(7) C14F C15F 1.397(7) C15F C16F 1.398(8) C15F H15F 0.9500 C16F C17F 1.383(9) C16F H16F 0.9500 C17F C18F 1.411(8) C17F H17F 0.9500 C18F N5F 1.350(8) C18F N4F 1.358(7) N5F C19F 1.481(11) N5F C19I 1.485(10) N5F H5F 0.8800 C19F C20F 1.468(16) C19F H19K 0.9900 C19F H19L 0.9900 C20F C21F 1.359(16) C20F C25F 1.396(16) C21F F1F 1.318(16) C21F C22F 1.404(17) C22F F2F 1.354(16) C22F C23F 1.366(18) C23F C24F 1.378(19) C23F F3F 1.388(17) C24F F4F 1.325(16) C24F C25F 1.376(17) C25F F5F 1.383(17) C19I C20I 1.475(15) C19I H19M 0.9900 C19I H19N 0.9900 C20I C21I 1.357(15) C20I C25I 1.406(15) C21I F1I 1.342(15) C21I C22I 1.423(17) C22I F2I 1.357(15) C22I C23I 1.394(18) C23I C24I 1.381(18) C23I F3I 1.415(17) C24I F4I 1.350(16) C24I C25I 1.386(17) C25I F5I 1.383(15) Sb1 F7A 1.819(7) Sb1 F6A 1.838(7) Sb1 F8A 1.840(7) Sb1 F10A 1.863(9) Sb1 F11A 1.895(9) Sb1 F9A 1.916(8) Sb1' F8B 1.798(9) Sb1' F9B 1.825(9) Sb1' F10B 1.865(10) Sb1' F7B 1.888(9) Sb1' F11B 1.889(11) Sb1' F6B 1.899(9) Sb2 F6C 1.861(3) Sb2 F8C 1.866(3) Sb2 F11C 1.870(3) Sb2 F9C 1.870(3) Sb2 F10C 1.872(3) Sb2 F7C 1.885(3) Sb3 F9D 1.863(3) Sb3 F10D 1.871(3) Sb3 F11D 1.874(3) Sb3 F7D 1.879(3) Sb3 F6D 1.881(3) Sb3 F8D 1.887(3) Sb4 F11E 1.836(11) Sb4 F9E 1.855(12) Sb4 F7E 1.859(12) Sb4 F6E 1.874(12) Sb4 F10E 1.878(11) Sb4 F8E 1.883(12) Sb5 F7F 1.845(5) Sb5 F11F 1.847(5) Sb5 F9F 1.856(5) Sb5 F10F 1.870(5) Sb5 F8F 1.878(5) Sb5 F6F 1.882(5) Sb5' F7G 1.838(14) Sb5' F11G 1.842(14) Sb5' F8G 1.848(14) Sb5' F9G 1.873(14) Sb5' F10G 1.882(14) Sb5' F6G 1.897(14) Sb5J F9J 1.818(14) Sb5J F11J 1.851(14) Sb5J F6J 1.861(13) Sb5J F10J 1.870(14) Sb5J F8J 1.884(14) Sb5J F7J 1.897(14) Sb6 F6H 1.792(11) Sb6 F9H 1.845(12) Sb6 F11H 1.859(9) Sb6 F10H 1.869(11) Sb6 F7H 1.892(11) Sb6 F8H 1.918(12) Sb6' F9I 1.847(9) Sb6' F11I 1.847(8) Sb6' F8I 1.862(9) Sb6' F7I 1.871(8) Sb6' F10I 1.886(9) Sb6' F6I 1.902(7) Sb7 F11K 1.853(8) Sb7 F8K 1.855(8) Sb7 F6K 1.857(7) Sb7 F9K 1.862(6) Sb7 F7K 1.869(6) Sb7 F10K 1.881(6) C1S C2S 1.458(15) C1S H1S1 0.9800 C1S H1S2 0.9800 C1S H1S3 0.9800 C2S O1S 1.434(10) C2S H2S1 0.9900 C2S H2S2 0.9900 O1S C3S 1.394(10) C3S C4S 1.524(14) C3S H3S1 0.9900 C3S H3S2 0.9900 C4S H4S1 0.9800 C4S H4S2 0.9800 C4S H4S3 0.9800 C5S C6S 1.421(13) C5S H5S1 0.9800 C5S H5S2 0.9800 C5S H5S3 0.9800 C6S O2S 1.506(12) C6S H6S1 0.9900 C6S H6S2 0.9900 O2S C7S 1.344(15) C7S C8S 1.507(17) C7S H7S1 0.9900 C7S H7S2 0.9900 C8S H8S1 0.9800 C8S H8S2 0.9800 C8S H8S3 0.9800 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion N1B C1B C2B C3B -3.5(10) N1A C1A C2A C3A -1.2(13) C1B C2B C3B C4B 3.8(10) C1A C2A C3A C4A 2.4(15) C2B C3B C4B C5B -1.6(10) C2A C3A C4A C5A -1.7(14) C3B C4B C5B N1B -1.1(8) C3B C4B C5B C6B 179.2(5) C3A C4A C5A N1A -0.3(11) C3A C4A C5A C6A -178.8(7) N1B C5B C6B N2B 87.6(5) C4B C5B C6B N2B -92.7(5) N1A C5A C6A N2A 88.8(7) C4A C5A C6A N2A -92.7(7) N2A C7A C8A N3A 13.6(7) N2A C7A C8A C9A -167.9(5) N2B C7B C8B N3B 25.2(6) N2B C7B C8B C9B -159.3(5) N3A C8A C9A C10A 1.3(9) C7A C8A C9A C10A -177.2(6) N3B C8B C9B C10B 1.1(9) C7B C8B C9B C10B -174.2(5) C8A C9A C10A C11A -2.1(10) C8B C9B C10B C11B -1.2(10) C9B C10B C11B C12B 0.1(10) C9A C10A C11A C12A 1.5(10) C10A C11A C12A N3A -0.2(9) C10B C11B C12B N3B 1.1(10) N2B C13B C14B N4B 44.3(6) N2B C13B C14B C15B -137.9(5) N2A C13A C14A N4A 49.4(6) N2A C13A C14A C15A -129.9(5) N4B C14B C15B C16B 3.4(7) C13B C14B C15B C16B -174.1(4) N4A C14A C15A C16A 3.6(9) C13A C14A C15A C16A -177.3(5) C14B C15B C16B C17B -0.6(7) C14A C15A C16A C17A -0.4(9) C15B C16B C17B C18B -2.3(7) C15A C16A C17A C18A -2.4(8) C16B C17B C18B N4B 2.7(7) C16B C17B C18B N5B -174.6(4) C16A C17A C18A N4A 2.4(8) C16A C17A C18A N5A -175.4(5) N5B C19B C20B C21B 63.3(7) N5B C19B C20B C25B -118.3(5) N5A C19A C20A C21A -56.8(10) C20G C19A C20A C21A -168(10) N5A C19A C20A C25A 125.3(8) C20G C19A C20A C25A 14(9) C25A C20A C21A F1A -177.4(8) C19A C20A C21A F1A 4.6(13) C25A C20A C21A C22A 4.2(13) C19A C20A C21A C22A -173.8(8) F1A C21A C22A F2A 0.8(13) C20A C21A C22A F2A 179.2(8) F1A C21A C22A C23A 179.0(8) C20A C21A C22A C23A -2.6(13) F2A C22A C23A F3A -0.9(13) C21A C22A C23A F3A -179.1(8) F2A C22A C23A C24A 178.1(8) C21A C22A C23A C24A -0.1(13) F3A C23A C24A F4A -0.7(13) C22A C23A C24A F4A -179.6(9) F3A C23A C24A C25A 179.9(8) C22A C23A C24A C25A 1.0(13) F4A C24A C25A F5A 0.2(12) C23A C24A C25A F5A 179.6(7) F4A C24A C25A C20A -178.5(8) C23A C24A C25A C20A 0.9(13) C21A C20A C25A C24A -3.4(13) C19A C20A C25A C24A 174.6(8) C21A C20A C25A F5A 177.9(7) C19A C20A C25A F5A -4.1(12) N5A C19A C20G C21G -78(4) C20A C19A C20G C21G -2(6) N5A C19A C20G C25G 116(4) C20A C19A C20G C25G -168(13) C25G C20G C21G F1G -178(4) C19A C20G C21G F1G 16(6) C25G C20G C21G C22G -8(7) C19A C20G C21G C22G -174(4) F1G C21G C22G F2G -11(7) C20G C21G C22G F2G 179(5) F1G C21G C22G C23G 177(5) C20G C21G C22G C23G 8(7) F2G C22G C23G C24G -179(5) C21G C22G C23G C24G -8(8) F2G C22G C23G F3G 7(8) C21G C22G C23G F3G 178(4) F3G C23G C24G F4G -9(7) C22G C23G C24G F4G 177(4) F3G C23G C24G C25G -179(4) C22G C23G C24G C25G 7(8) F4G C24G C25G F5G 7(6) C23G C24G C25G F5G 177(4) F4G C24G C25G C20G -177(4) C23G C24G C25G C20G -7(7) C21G C20G C25G C24G 8(8) C19A C20G C25G C24G 172(4) C21G C20G C25G F5G -177(5) C19A C20G C25G F5G -12(7) C25B C20B C21B F1B 178.8(4) C19B C20B C21B F1B -2.7(7) C25B C20B C21B C22B -0.4(7) C19B C20B C21B C22B 178.1(5) F1B C21B C22B F2B 1.4(7) C20B C21B C22B F2B -179.4(5) F1B C21B C22B C23B 179.7(5) C20B C21B C22B C23B -1.2(8) F2B C22B C23B F3B -0.8(8) C21B C22B C23B F3B -179.0(5) F2B C22B C23B C24B -179.2(5) C21B C22B C23B C24B 2.6(8) F3B C23B C24B F4B -1.6(8) C22B C23B C24B F4B 176.9(5) F3B C23B C24B C25B 179.1(5) C22B C23B C24B C25B -2.5(8) F4B C24B C25B F5B 1.5(8) C23B C24B C25B F5B -179.2(5) F4B C24B C25B C20B -178.4(5) C23B C24B C25B C20B 0.9(8) C21B C20B C25B F5B -179.4(5) C19B C20B C25B F5B 2.2(8) C21B C20B C25B C24B 0.5(8) C19B C20B C25B C24B -178.0(5) C2B C1B N1B C5B 0.8(8) C2B C1B N1B Cu1 176.2(5) C4B C5B N1B C1B 1.6(7) C6B C5B N1B C1B -178.7(4) C4B C5B N1B Cu1 -173.4(4) C6B C5B N1B Cu1 6.3(6) C2A C1A N1A C5A -0.7(9) C2A C1A N1A Cu2 178.9(6) C4A C5A N1A C1A 1.5(9) C6A C5A N1A C1A 180.0(5) C4A C5A N1A Cu2 -178.0(5) C6A C5A N1A Cu2 0.5(7) C14B C13B N2B C7B 67.3(5) C14B C13B N2B C6B -173.3(4) C14B C13B N2B Cu2 -44.2(4) C8B C7B N2B C13B -141.0(4) C8B C7B N2B C6B 96.9(4) C8B C7B N2B Cu2 -27.5(4) C5B C6B N2B C13B 66.6(5) C5B C6B N2B C7B -173.3(4) C5B C6B N2B Cu2 -57.1(5) C14A C13A N2A C6A -174.6(4) C14A C13A N2A C7A 63.8(5) C14A C13A N2A Cu1 -47.8(5) C5A C6A N2A C13A 63.4(6) C5A C6A N2A C7A -174.8(5) C5A C6A N2A Cu1 -56.2(6) C8A C7A N2A C13A -130.1(5) C8A C7A N2A C6A 107.1(5) C8A C7A N2A Cu1 -18.8(5) C9A C8A N3A C12A 0.0(7) C7A C8A N3A C12A 178.5(5) C9A C8A N3A Cu1 -177.4(4) C7A C8A N3A Cu1 1.1(6) C11A C12A N3A C8A -0.6(8) C11A C12A N3A Cu1 176.6(4) C11B C12B N3B C8B -1.1(8) C11B C12B N3B Cu2 -178.6(4) C9B C8B N3B C12B 0.0(7) C7B C8B N3B C12B 175.5(4) C9B C8B N3B Cu2 177.8(4) C7B C8B N3B Cu2 -6.7(5) N5B C18B N4B C14B 177.4(4) C17B C18B N4B C14B 0.0(7) N5B C18B N4B Cu2 13.9(6) C17B C18B N4B Cu2 -163.6(3) C15B C14B N4B C18B -3.1(7) C13B C14B N4B C18B 174.6(4) C15B C14B N4B Cu2 162.8(4) C13B C14B N4B Cu2 -19.6(5) C15A C14A N4A C18A -3.6(8) C13A C14A N4A C18A 177.2(5) C15A C14A N4A Cu1 157.8(5) C13A C14A N4A Cu1 -21.4(6) N5A C18A N4A C14A 178.5(5) C17A C18A N4A C14A 0.5(7) N5A C18A N4A Cu1 21.2(6) C17A C18A N4A Cu1 -156.7(4) N4B C18B N5B C19B 162.7(5) C17B C18B N5B C19B -19.9(7) C20B C19B N5B C18B 161.1(4) N4A C18A N5A C19A -179.7(5) C17A C18A N5A C19A -1.7(8) C20G C19A N5A C18A -61.7(16) C20A C19A N5A C18A -78.0(7) N1C C1C C2C C3C 1.3(11) N1D C1D C2D C3D 0.6(13) C1C C2C C3C C4C -2.9(11) C1D C2D C3D C4D -1.0(13) C2D C3D C4D C5D 0.5(12) C2C C3C C4C C5C 1.2(11) C3D C4D C5D N1D 0.4(10) C3D C4D C5D C6D 179.5(7) C3C C4C C5C N1C 2.3(10) C3C C4C C5C C6C 179.8(6) N1D C5D C6D N2D -85.4(6) C4D C5D C6D N2D 95.5(6) N1C C5C C6C N2C -84.9(6) C4C C5C C6C N2C 97.5(6) N2D C7D C8D N3D -18.4(7) N2D C7D C8D C9D 166.1(5) N2C C7C C8C N3C -21.8(7) N2C C7C C8C C9C 163.6(5) N3D C8D C9D C10D 0.1(8) C7D C8D C9D C10D 175.4(5) N3C C8C C9C C10C -1.3(9) C7C C8C C9C C10C 173.0(5) C8D C9D C10D C11D 0.2(9) C8C C9C C10C C11C 0.8(9) C9C C10C C11C C12C -0.5(9) C9D C10D C11D C12D -0.6(9) C10C C11C C12C N3C 0.6(8) C10D C11D C12D N3D 0.7(8) N2D C13D C14D N4D -37.7(7) N2D C13D C14D C15D 143.8(5) N2C C13C C14C N4C -29.1(8) N2C C13C C14C C15C 151.7(6) N4D C14D C15D C16D 0.3(9) C13D C14D C15D C16D 178.6(6) N4C C14C C15C C16C -3.2(11) C13C C14C C15C C16C 176.0(7) C14D C15D C16D C17D -0.6(10) C14C C15C C16C C17C 3.9(12) C15D C16D C17D C18D 0.9(9) C15C C16C C17C C18C -2.0(11) C16D C17D C18D N4D -1.0(8) C16D C17D C18D N5D 175.8(5) C16C C17C C18C N4C -1.0(10) C16C C17C C18C N5C 175.8(6) N5C C19C C20C C21C -124.3(6) N5C C19C C20C C25C 59.1(7) N5D C19D C20D C25D -116.8(6) N5D C19D C20D C21D 63.6(7) C25D C20D C21D F1D -179.3(5) C19D C20D C21D F1D 0.3(8) C25D C20D C21D C22D -0.6(8) C19D C20D C21D C22D 179.1(5) C25C C20C C21C F1C 177.6(5) C19C C20C C21C F1C 1.0(9) C25C C20C C21C C22C -0.5(9) C19C C20C C21C C22C -177.2(6) F1C C21C C22C F2C 2.0(9) C20C C21C C22C F2C -179.8(6) F1C C21C C22C C23C -177.8(6) C20C C21C C22C C23C 0.4(10) F1D C21D C22D F2D 0.7(9) C20D C21D C22D F2D -178.0(6) F1D C21D C22D C23D 178.2(6) C20D C21D C22D C23D -0.5(10) F2D C22D C23D F3D -1.2(11) C21D C22D C23D F3D -178.7(6) F2D C22D C23D C24D 178.0(6) C21D C22D C23D C24D 0.5(11) F2C C22C C23C F3C -0.4(11) C21C C22C C23C F3C 179.5(6) F2C C22C C23C C24C 179.7(6) C21C C22C C23C C24C -0.4(11) F3D C23D C24D F4D -1.4(10) C22D C23D C24D F4D 179.4(6) F3D C23D C24D C25D 179.9(6) C22D C23D C24D C25D 0.7(10) F3C C23C C24C F4C -0.9(11) C22C C23C C24C F4C 179.0(7) F3C C23C C24C C25C -179.3(7) C22C C23C C24C C25C 0.6(11) C21D C20D C25D F5D 178.3(5) C19D C20D C25D F5D -1.3(8) C21D C20D C25D C24D 1.8(8) C19D C20D C25D C24D -177.9(5) F4D C24D C25D F5D 2.8(9) C23D C24D C25D F5D -178.5(6) F4D C24D C25D C20D 179.5(5) C23D C24D C25D C20D -1.9(9) F4C C24C C25C F5C -1.4(10) C23C C24C C25C F5C 176.9(6) F4C C24C C25C C20C -179.1(6) C23C C24C C25C C20C -0.8(10) C21C C20C C25C F5C -176.9(5) C19C C20C C25C F5C -0.2(8) C21C C20C C25C C24C 0.7(9) C19C C20C C25C C24C 177.5(6) C2D C1D N1D C5D 0.3(10) C2D C1D N1D Cu3 -176.5(6) C4D C5D N1D C1D -0.8(8) C6D C5D N1D C1D -179.9(5) C4D C5D N1D Cu3 175.7(4) C6D C5D N1D Cu3 -3.4(7) C2C C1C N1C C5C 2.1(9) C2C C1C N1C Cu4 -174.3(5) C4C C5C N1C C1C -3.9(8) C6C C5C N1C C1C 178.5(5) C4C C5C N1C Cu4 172.2(5) C6C C5C N1C Cu4 -5.4(7) C14D C13D N2D C7D -66.3(5) C14D C13D N2D C6D 172.3(4) C14D C13D N2D Cu4 45.8(5) C8D C7D N2D C13D 135.4(4) C8D C7D N2D C6D -102.4(5) C8D C7D N2D Cu4 22.9(5) C5D C6D N2D C13D -65.0(5) C5D C6D N2D C7D 173.5(4) C5D C6D N2D Cu4 55.2(5) C5C C6C N2C C7C 172.8(4) C5C C6C N2C C13C -65.6(6) C5C C6C N2C Cu3 55.3(6) C8C C7C N2C C6C -102.3(5) C8C C7C N2C C13C 135.7(5) C8C C7C N2C Cu3 23.6(6) C14C C13C N2C C6C 169.2(5) C14C C13C N2C C7C -68.6(6) C14C C13C N2C Cu3 41.7(5) C9D C8D N3D C12D 0.0(7) C7D C8D N3D C12D -175.3(4) C9D C8D N3D Cu4 176.9(4) C7D C8D N3D Cu4 1.5(6) C11D C12D N3D C8D -0.4(7) C11D C12D N3D Cu4 -177.0(4) C9C C8C N3C C12C 1.4(8) C7C C8C N3C C12C -173.1(5) C9C C8C N3C Cu3 179.9(4) C7C C8C N3C Cu3 5.5(6) C11C C12C N3C C8C -1.0(8) C11C C12C N3C Cu3 -179.4(4) N5D C18D N4D C14D -176.2(5) C17D C18D N4D C14D 0.8(8) N5D C18D N4D Cu4 -4.2(6) C17D C18D N4D Cu4 172.8(4) C15D C14D N4D C18D -0.4(8) C13D C14D N4D C18D -178.8(5) C15D C14D N4D Cu4 -173.3(5) C13D C14D N4D Cu4 8.2(6) C15C C14C N4C C18C 0.4(9) C13C C14C N4C C18C -178.9(5) C15C C14C N4C Cu3 178.7(6) C13C C14C N4C Cu3 -0.6(7) N5C C18C N4C C14C -175.3(5) C17C C18C N4C C14C 1.8(8) N5C C18C N4C Cu3 6.6(7) C17C C18C N4C Cu3 -176.3(4) N4D C18D N5D C19D -157.5(5) C17D C18D N5D C19D 25.6(8) C20D C19D N5D C18D 70.3(7) N4C C18C N5C C19C -163.4(5) C17C C18C N5C C19C 19.6(9) C20C C19C N5C C18C 64.8(7) N1E C1E C2E C3E 2.7(10) C1E C2E C3E C4E -2.2(10) C2E C3E C4E C5E -0.8(9) C3E C4E C5E N1E 3.5(8) C3E C4E C5E C6E -178.5(5) N1E C5E C6E N2E -88.4(5) C4E C5E C6E N2E 93.6(6) N2E C7E C8E N3E 9.5(7) N2E C7E C8E C9E -173.6(4) N3E C8E C9E C10E 1.2(8) C7E C8E C9E C10E -175.5(5) C8E C9E C10E C11E -0.6(8) C9E C10E C11E C12E -0.5(8) C10E C11E C12E N3E 1.0(8) N2E C13E C14E N4E -45.8(6) N2E C13E C14E C15E 137.6(5) N4E C14E C15E C16E -3.6(8) C13E C14E C15E C16E 172.7(5) C14E C15E C16E C17E 1.3(8) C15E C16E C17E C18E 3.3(7) C16E C17E C18E N4E -6.0(7) C16E C17E C18E N5E 170.8(5) N5E C19E C20E C21E 55(2) N5E C19E C20E C25E -122(3) C25E C20E C21E F1E -179(4) C19E C20E C21E F1E 4(5) C25E C20E C21E C22E -4(5) C19E C20E C21E C22E 179(2) F1E C21E C22E F2E -3(5) C20E C21E C22E F2E -178(3) F1E C21E C22E C23E -179(3) C20E C21E C22E C23E 6(5) F2E C22E C23E C24E 178(3) C21E C22E C23E C24E -6(5) F2E C22E C23E F3E 5(4) C21E C22E C23E F3E -179(3) C22E C23E C24E F4E -180(3) F3E C23E C24E F4E -7(5) C22E C23E C24E C25E 5(5) F3E C23E C24E C25E 178(4) F4E C24E C25E F5E 4(6) C23E C24E C25E F5E 179(4) F4E C24E C25E C20E -178(4) C23E C24E C25E C20E -3(7) C21E C20E C25E C24E 2(6) C19E C20E C25E C24E 180(4) C21E C20E C25E F5E -180(4) C19E C20E C25E F5E -2(6) F1H C21H C22H F2H 2.0(16) F1H C21H C22H C23H -177.5(10) F2H C22H C23H F3H 0.9(14) C21H C22H C23H F3H -179.6(9) F2H C22H C23H C24H -179.1(9) C21H C22H C23H C24H 0.4(15) F3H C23H C24H F4H -0.7(17) C22H C23H C24H F4H 179.4(10) F3H C23H C24H C25H 178.5(13) C22H C23H C24H C25H -1.4(18) F4H C24H C25H F5H -2(2) C23H C24H C25H F5H 179.2(14) C2E C1E N1E C5E -0.1(8) C2E C1E N1E Cu6 178.6(5) C4E C5E N1E C1E -3.0(7) C6E C5E N1E C1E 178.9(4) C4E C5E N1E Cu6 178.4(4) C6E C5E N1E Cu6 0.3(6) C8E C7E N2E C13E 110.9(5) C8E C7E N2E C6E -127.6(5) C8E C7E N2E Cu5 -0.8(5) C14E C13E N2E C7E -69.6(5) C14E C13E N2E C6E 169.8(4) C14E C13E N2E Cu5 43.5(5) C5E C6E N2E C7E 169.8(4) C5E C6E N2E C13E -69.7(5) C5E C6E N2E Cu5 49.2(5) C11E C12E N3E C8E -0.5(7) C11E C12E N3E Cu5 -169.3(4) C9E C8E N3E C12E -0.7(7) C7E C8E N3E C12E 176.1(4) C9E C8E N3E Cu5 169.0(4) C7E C8E N3E Cu5 -14.2(6) C15E C14E N4E C18E 1.1(7) C13E C14E N4E C18E -175.5(4) C15E C14E N4E Cu5 -162.6(4) C13E C14E N4E Cu5 20.8(5) N5E C18E N4E C14E -173.2(4) C17E C18E N4E C14E 3.8(7) N5E C18E N4E Cu5 -12.0(6) C17E C18E N4E Cu5 165.0(3) N4E C18E N5E C19E -157.7(4) C17E C18E N5E C19E 25.3(7) C20E C19E N5E C18E 64.4(6) N1F C1F C2F C3F 1.3(8) C1F C2F C3F C4F -0.8(8) C2F C3F C4F C5F -0.4(7) C3F C4F C5F N1F 1.2(7) C3F C4F C5F C6F -179.3(4) N1F C5F C6F N2F -89.0(5) C4F C5F C6F N2F 91.5(5) N2F C7F C8F N3F -34.4(6) N2F C7F C8F C9F 150.9(4) N3F C8F C9F C10F -1.3(8) C7F C8F C9F C10F 173.2(5) C8F C9F C10F C11F 0.6(8) C9F C10F C11F C12F 0.2(8) C10F C11F C12F N3F -0.5(8) N2F C13F C14F N4F -37.7(6) N2F C13F C14F C15F 145.9(4) N4F C14F C15F C16F -2.2(7) C13F C14F C15F C16F 173.9(4) C14F C15F C16F C17F -0.5(8) C15F C16F C17F C18F 2.3(9) C16F C17F C18F N5F 176.1(6) C16F C17F C18F N4F -1.6(9) N4F C18F N5F C19F -165.1(11) C17F C18F N5F C19F 17.2(14) N4F C18F N5F C19I -155.5(10) C17F C18F N5F C19I 26.7(13) C18F N5F C19F C20F 80(3) C19I N5F C19F C20F -10(18) N5F C19F C20F C21F -133(3) N5F C19F C20F C25F 60(4) C25F C20F C21F F1F 172(3) C19F C20F C21F F1F 5(5) C25F C20F C21F C22F -6(4) C19F C20F C21F C22F -173(3) F1F C21F C22F F2F 1(4) C20F C21F C22F F2F 180(3) F1F C21F C22F C23F -170(3) C20F C21F C22F C23F 8(4) F2F C22F C23F C24F -180(3) C21F C22F C23F C24F -9(5) F2F C22F C23F F3F 3(5) C21F C22F C23F F3F 174(3) C22F C23F C24F F4F -174(3) F3F C23F C24F F4F 3(4) C22F C23F C24F C25F 7(4) F3F C23F C24F C25F -175(2) F4F C24F C25F F5F -3(4) C23F C24F C25F F5F 176(2) F4F C24F C25F C20F 176(3) C23F C24F C25F C20F -5(4) C21F C20F C25F C24F 5(4) C19F C20F C25F C24F 172(3) C21F C20F C25F F5F -177(2) C19F C20F C25F F5F -9(4) C18F N5F C19I C20I 60(3) C19F N5F C19I C20I 156(23) N5F C19I C20I C21I -121(2) N5F C19I C20I C25I 52(3) C25I C20I C21I F1I -178(2) C19I C20I C21I F1I -6(4) C25I C20I C21I C22I 0(3) C19I C20I C21I C22I 173(2) F1I C21I C22I F2I -5(3) C20I C21I C22I F2I 177(2) F1I C21I C22I C23I 175(2) C20I C21I C22I C23I -4(4) F2I C22I C23I C24I -175(2) C21I C22I C23I C24I 6(4) F2I C22I C23I F3I 5(4) C21I C22I C23I F3I -174(2) C22I C23I C24I F4I 180(2) F3I C23I C24I F4I -1(4) C22I C23I C24I C25I -4(4) F3I C23I C24I C25I 176(2) F4I C24I C25I F5I -6(3) C23I C24I C25I F5I 177.5(19) F4I C24I C25I C20I 177(2) C23I C24I C25I C20I 1(4) C21I C20I C25I F5I -175.7(19) C19I C20I C25I F5I 11(3) C21I C20I C25I C24I 1(4) C19I C20I C25I C24I -172(2) C2F C1F N1F C5F -0.6(7) C2F C1F N1F Cu5 -179.2(4) C4F C5F N1F C1F -0.7(6) C6F C5F N1F C1F 179.8(4) C4F C5F N1F Cu5 177.8(3) C6F C5F N1F Cu5 -1.8(6) C14F C13F N2F C7F -71.0(5) C14F C13F N2F C6F 168.4(4) C14F C13F N2F Cu6 38.8(4) C8F C7F N2F C13F 147.6(4) C8F C7F N2F C6F -90.5(5) C8F C7F N2F Cu6 33.5(4) C5F C6F N2F C13F -70.4(5) C5F C6F N2F C7F 169.4(4) C5F C6F N2F Cu6 54.7(4) C9F C8F N3F C12F 1.0(7) C7F C8F N3F C12F -173.6(4) C9F C8F N3F Cu6 -172.2(4) C7F C8F N3F Cu6 13.1(5) C11F C12F N3F C8F -0.1(7) C11F C12F N3F Cu6 172.2(4) C15F C14F N4F C18F 3.0(7) C13F C14F N4F C18F -173.3(5) C15F C14F N4F Cu6 -167.9(4) C13F C14F N4F Cu6 15.8(5) N5F C18F N4F C14F -178.8(5) C17F C18F N4F C14F -1.0(8) N5F C18F N4F Cu6 -9.1(8) C17F C18F N4F Cu6 168.6(4) C1S C2S O1S C3S 175.5(7) C2S O1S C3S C4S 174.4(7) C5S C6S O2S C7S -70.6(13) C6S O2S C7S C8S -165.5(11)