#------------------------------------------------------------------------------ #$Date: 2021-10-29 02:37:40 +0300 (Fri, 29 Oct 2021) $ #$Revision: 270120 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708610.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_7708610 loop_ _publ_author_name 'Horsley Downie, Thomas Mardale' 'Charman, Rex S. C.' 'Hall, Jonathan W.' 'Mahon, Mary F.' 'Lowe, John P.' 'Liptrot, David Jonathan' _publ_section_title ; A Stable Ring-Expanded NHC-Supported Copper Boryl and its Reactivity towards Heterocumulenes ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03540A _journal_year 2021 _chemical_formula_moiety 'C34 H52 B Cu N2 O2' _chemical_formula_sum 'C37 H59 B Cu N2 O2' _chemical_formula_weight 638.21 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-12-01 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-10-19 deposited with the CCDC. 2021-10-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 100.7490(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.54170(10) _cell_length_b 15.34960(10) _cell_length_c 19.7734(2) _cell_measurement_reflns_used 16986 _cell_measurement_temperature 150.01(10) _cell_measurement_theta_max 72.9440 _cell_measurement_theta_min 4.5620 _cell_volume 3739.79(6) _computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.01(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.1150 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.975 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, EosS2' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0203 _diffrn_reflns_av_unetI/netI 0.0177 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.975 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 25521 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.975 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.291 _diffrn_reflns_theta_min 3.587 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 1.051 _exptl_absorpt_correction_T_max 0.51317 _exptl_absorpt_correction_T_min 0.47071 _exptl_absorpt_correction_type sphere _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Spherical absorption correction using equivalent radius and absorption coefficient. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.134 _exptl_crystal_description block _exptl_crystal_F_000 1380 _exptl_crystal_size_max 0.313 _exptl_crystal_size_mid 0.175 _exptl_crystal_size_min 0.13 _exptl_crystal_size_rad 0.251 _refine_diff_density_max 0.343 _refine_diff_density_min -0.388 _refine_diff_density_rms 0.040 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 373 _refine_ls_number_reflns 7337 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.0332 _refine_ls_R_factor_gt 0.0313 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+1.0256P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0878 _refine_ls_wR_factor_ref 0.0894 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6826 _reflns_number_total 7337 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL s20djl07 CELL 1.54184 12.5417 15.3496 19.7734 90 100.749 90 ZERR 4 0.0001 0.0001 0.0002 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H B Cu N O UNIT 148 236 4 4 8 8 L.S. 9 PLAN 12 BOND list 4 TEMP -123 ABIN fmap 2 acta OMIT -2 5 6 REM REM REM WGHT 0.050000 1.025600 FVAR 0.39286 CU1 4 0.612126 0.543526 0.320612 11.00000 0.02607 0.02602 = 0.02625 0.00289 0.00507 0.00380 O1 6 0.728337 0.366764 0.315854 11.00000 0.02282 0.03610 = 0.04158 -0.00405 0.00221 0.00331 O2 6 0.824075 0.467215 0.385897 11.00000 0.02953 0.03141 = 0.04566 -0.00421 -0.00218 0.00627 N2 5 0.543165 0.687516 0.231776 11.00000 0.02288 0.02550 = 0.02346 0.00289 0.00397 0.00234 N1 5 0.491631 0.702430 0.336187 11.00000 0.02716 0.02567 = 0.02144 0.00109 0.00274 0.00410 C1 1 0.536832 0.653420 0.293446 11.00000 0.01799 0.02670 = 0.02240 -0.00040 0.00112 -0.00095 C5 1 0.480240 0.666010 0.401857 11.00000 0.03122 0.02822 = 0.02307 0.00067 0.00761 0.00758 C6 1 0.563391 0.679386 0.458708 11.00000 0.03640 0.03470 = 0.02340 -0.00203 0.00504 0.00794 C17 1 0.591694 0.632580 0.186679 11.00000 0.02710 0.02878 = 0.02205 0.00462 0.00685 0.00397 C22 1 0.523861 0.583748 0.136318 11.00000 0.03191 0.03106 = 0.02565 0.00375 0.00446 0.00331 C3 1 0.514886 0.834310 0.271079 11.00000 0.03555 0.02445 = 0.03811 0.00264 0.00231 0.00084 AFIX 23 H3A 2 0.483896 0.890893 0.257205 11.00000 -1.20000 H3B 2 0.590460 0.842484 0.292202 11.00000 -1.20000 AFIX 0 C2 1 0.454141 0.792887 0.322186 11.00000 0.03879 0.02746 = 0.02772 -0.00140 0.00447 0.00828 AFIX 23 H2A 2 0.466639 0.826078 0.364677 11.00000 -1.20000 H2B 2 0.376867 0.793263 0.303681 11.00000 -1.20000 AFIX 0 C18 1 0.705446 0.626636 0.196638 11.00000 0.02735 0.03694 = 0.02618 0.00791 0.00761 0.00320 C26 1 0.401716 0.597648 0.120835 11.00000 0.03064 0.03464 = 0.03322 -0.00239 -0.00044 0.00191 AFIX 13 H26 2 0.382845 0.634804 0.157152 11.00000 -1.20000 AFIX 0 C4 1 0.506729 0.775783 0.208938 11.00000 0.03431 0.02858 = 0.03038 0.00849 0.00828 0.00540 AFIX 23 H4A 2 0.432245 0.773811 0.184319 11.00000 -1.20000 H4B 2 0.551688 0.798475 0.178045 11.00000 -1.20000 AFIX 0 C32 1 0.893288 0.390781 0.391294 11.00000 0.02765 0.03241 = 0.03786 -0.00213 -0.00027 0.00571 C10 1 0.385240 0.620134 0.406798 11.00000 0.03256 0.03320 = 0.03182 0.00250 0.01006 0.00648 C11 1 0.666860 0.727583 0.453451 11.00000 0.03624 0.04744 = 0.02356 -0.00391 -0.00022 0.00126 AFIX 13 H11 2 0.660726 0.748021 0.405928 11.00000 -1.20000 AFIX 0 C21 1 0.572073 0.523427 0.098836 11.00000 0.04554 0.03622 = 0.02849 -0.00190 0.00457 0.00613 AFIX 43 H21 2 0.528627 0.489242 0.065859 11.00000 -1.20000 AFIX 0 C29 1 0.840717 0.337635 0.327029 11.00000 0.02411 0.03607 = 0.03710 -0.00213 0.00422 0.00362 C14 1 0.297756 0.602802 0.344325 11.00000 0.03068 0.04645 = 0.03968 0.00818 0.00569 -0.00216 AFIX 13 H14 2 0.316464 0.635508 0.305600 11.00000 -1.20000 AFIX 0 C19 1 0.749297 0.565766 0.157148 11.00000 0.03160 0.04846 = 0.03553 0.00943 0.01219 0.01255 AFIX 43 H19 2 0.824270 0.560203 0.162735 11.00000 -1.20000 AFIX 0 C7 1 0.548949 0.645131 0.522020 11.00000 0.05018 0.04413 = 0.02273 -0.00006 0.00509 0.00969 AFIX 43 H7 2 0.603074 0.652846 0.560651 11.00000 -1.20000 AFIX 0 C20 1 0.683502 0.513603 0.109911 11.00000 0.04969 0.04352 = 0.03377 0.00105 0.01396 0.01652 AFIX 43 H20 2 0.714276 0.471736 0.085478 11.00000 -1.20000 AFIX 0 C8 1 0.456266 0.600289 0.528193 11.00000 0.05618 0.04317 = 0.02817 0.00651 0.01702 0.00998 AFIX 43 H8 2 0.448142 0.578376 0.570787 11.00000 -1.20000 AFIX 0 C9 1 0.375287 0.587717 0.471364 11.00000 0.04246 0.03872 = 0.04038 0.00678 0.01888 0.00592 AFIX 43 H9 2 0.313079 0.557167 0.476130 11.00000 -1.20000 AFIX 0 C34 1 0.886144 0.346805 0.459145 11.00000 0.05531 0.05398 = 0.03537 0.00372 0.00227 0.01737 AFIX 137 H34A 2 0.906400 0.387518 0.496167 11.00000 -1.50000 H34B 2 0.934406 0.297728 0.465973 11.00000 -1.50000 H34C 2 0.813112 0.327383 0.458166 11.00000 -1.50000 AFIX 0 B1 3 0.724263 0.450048 0.343837 11.00000 0.02620 0.03234 = 0.03162 0.00338 0.00655 0.00219 C23 1 0.778073 0.687045 0.245949 11.00000 0.02391 0.04531 = 0.03915 0.00393 0.00560 -0.00192 AFIX 13 H23 2 0.737292 0.706099 0.281022 11.00000 -1.20000 AFIX 0 C31 1 0.843915 0.239609 0.336407 11.00000 0.04173 0.03513 = 0.05971 -0.00741 0.00623 0.00537 AFIX 137 H31A 2 0.806998 0.224083 0.373060 11.00000 -1.50000 H31B 2 0.918014 0.220531 0.347563 11.00000 -1.50000 H31C 2 0.808759 0.212125 0.294539 11.00000 -1.50000 AFIX 0 C30 1 0.883374 0.361523 0.262345 11.00000 0.03856 0.06488 = 0.04041 0.00053 0.01249 0.01139 AFIX 137 H30A 2 0.838292 0.335306 0.223045 11.00000 -1.50000 H30B 2 0.956414 0.340654 0.266181 11.00000 -1.50000 H30C 2 0.882347 0.423693 0.256968 11.00000 -1.50000 AFIX 0 C33 1 1.009169 0.420410 0.391698 11.00000 0.02687 0.05034 = 0.06608 -0.00720 -0.00430 0.00090 AFIX 137 H33A 2 1.010777 0.456609 0.352310 11.00000 -1.50000 H33B 2 1.054615 0.370413 0.390087 11.00000 -1.50000 H33C 2 1.035236 0.452904 0.432953 11.00000 -1.50000 AFIX 0 C12 1 0.682143 0.807060 0.500478 11.00000 0.07169 0.04843 = 0.04642 -0.01052 0.01488 -0.01232 AFIX 137 H12A 2 0.619327 0.843839 0.489925 11.00000 -1.50000 H12B 2 0.745115 0.838886 0.493542 11.00000 -1.50000 H12C 2 0.691614 0.788512 0.547587 11.00000 -1.50000 AFIX 0 C13 1 0.764985 0.667210 0.469282 11.00000 0.03528 0.06172 = 0.07922 -0.01040 -0.00319 0.00383 AFIX 137 H13A 2 0.775151 0.648874 0.516467 11.00000 -1.50000 H13B 2 0.828508 0.697651 0.461571 11.00000 -1.50000 H13C 2 0.753040 0.617117 0.439769 11.00000 -1.50000 AFIX 0 C27 1 0.369920 0.646330 0.052191 11.00000 0.04696 0.06683 = 0.03422 0.00051 -0.00236 0.01846 AFIX 137 H27A 2 0.405551 0.701934 0.055397 11.00000 -1.50000 H27B 2 0.292727 0.654730 0.042178 11.00000 -1.50000 H27C 2 0.391602 0.612763 0.016084 11.00000 -1.50000 AFIX 0 C25 1 0.882621 0.644396 0.282732 11.00000 0.03417 0.05933 = 0.05797 0.01146 -0.00761 -0.00292 AFIX 137 H25A 2 0.865544 0.592122 0.305150 11.00000 -1.50000 H25B 2 0.920821 0.683910 0.316398 11.00000 -1.50000 H25C 2 0.927374 0.630281 0.249825 11.00000 -1.50000 AFIX 0 C15 1 0.186431 0.634075 0.354946 11.00000 0.03119 0.08668 = 0.06285 0.01953 0.01059 0.00376 AFIX 137 H15A 2 0.164384 0.600878 0.391123 11.00000 -1.50000 H15B 2 0.134504 0.626364 0.313107 11.00000 -1.50000 H15C 2 0.190440 0.694636 0.367284 11.00000 -1.50000 AFIX 0 C24 1 0.804971 0.767887 0.207057 11.00000 0.05177 0.05281 = 0.07960 0.02209 -0.01137 -0.01581 AFIX 137 H24A 2 0.846326 0.751037 0.172937 11.00000 -1.50000 H24B 2 0.846578 0.807873 0.238838 11.00000 -1.50000 H24C 2 0.738884 0.795466 0.184997 11.00000 -1.50000 AFIX 0 C16 1 0.294310 0.506218 0.325309 11.00000 0.07072 0.05767 = 0.06513 -0.01038 -0.01306 -0.00616 AFIX 137 H16A 2 0.364767 0.487939 0.318540 11.00000 -1.50000 H16B 2 0.242383 0.497281 0.283642 11.00000 -1.50000 H16C 2 0.273615 0.472756 0.361798 11.00000 -1.50000 AFIX 0 C28 1 0.337895 0.513798 0.119726 11.00000 0.04141 0.04582 = 0.13578 0.01184 0.00059 -0.00608 AFIX 137 H28A 2 0.358884 0.474472 0.086796 11.00000 -1.50000 H28B 2 0.261743 0.526169 0.107100 11.00000 -1.50000 H28C 2 0.352580 0.487575 0.164579 11.00000 -1.50000 AFIX 0 HKLF 4 REM s20djl07 REM R1 = 0.0313 for 6826 Fo > 4sig(Fo) and 0.0332 for all 7337 data REM 373 parameters refined using 0 restraints END WGHT 0.0497 1.0202 REM Highest difference peak 0.343, deepest hole -0.388, 1-sigma level 0.040 Q1 1 0.6318 0.4476 0.3360 11.00000 0.05 0.34 Q2 1 0.3444 0.5969 0.0518 11.00000 0.05 0.29 Q3 1 0.5724 0.6232 0.3096 11.00000 0.05 0.25 Q4 1 0.7212 0.3969 0.3451 11.00000 0.05 0.24 Q5 1 0.7503 0.3175 0.3335 11.00000 0.05 0.24 Q6 1 0.4698 0.5928 0.1284 11.00000 0.05 0.23 Q7 1 0.5424 0.5570 0.3113 11.00000 0.05 0.23 Q8 1 0.7400 0.6582 0.2230 11.00000 0.05 0.23 Q9 1 0.6114 0.7019 0.4555 11.00000 0.05 0.23 Q10 1 0.6492 0.6332 0.1896 11.00000 0.05 0.23 Q11 1 0.4356 0.6381 0.4037 11.00000 0.05 0.23 Q12 1 0.3540 0.5195 0.1673 11.00000 0.05 0.21 REM The information below was added by Olex2. REM REM R1 = 0.0313 for 6826 Fo > 4sig(Fo) and 0.0332 for all 25952 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.34, deepest hole -0.39 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0332 REM R1_gt = 0.0313 REM wR_ref = 0.0894 REM GOOF = 1.039 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 25952 REM Reflections_gt = 6826 REM Parameters = n/a REM Hole = -0.39 REM Peak = 0.34 REM Flack = n/a ; _cod_data_source_file d1dt03540a2.cif _cod_data_source_block s20djl07-cpd1 _cod_database_code 7708610 _shelxl_version_number 2014-3 _chemical_oxdiff_usercomment 'Colourless blocks' _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C26(H26), C11(H11), C14(H14), C23(H23) 2.b Secondary CH2 refined with riding coordinates: C3(H3A,H3B), C2(H2A,H2B), C4(H4A,H4B) 2.c Aromatic/amide H refined with riding coordinates: C21(H21), C19(H19), C7(H7), C20(H20), C8(H8), C9(H9) 2.d Idealised Me refined as rotating group: C34(H34A,H34B,H34C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C33(H33A,H33B, H33C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C27(H27A,H27B,H27C), C25(H25A, H25B,H25C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C16(H16A,H16B,H16C), C28(H28A,H28B,H28C) ; _shelx_fab_file ; -15 0 2 0.1541 0.0646 -15 0 4 0.4394 -0.0941 -15 0 6 0.1584 0.0594 -15 0 8 -0.5242 0.0245 -15 0 10 -0.4647 -0.0817 -15 1 1 -0.0178 -0.0124 -15 1 2 -0.1390 -0.0439 -15 1 3 -0.2469 -0.0064 -15 1 4 0.0029 -0.0012 -15 1 5 -0.4146 0.0245 -15 1 6 0.0140 0.0458 -15 1 7 0.1027 -0.0235 -15 1 8 0.0249 -0.0523 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1 3 4 -9.8668 0.0216 1 3 5 -7.3405 -0.0141 1 3 6 1.0696 0.0010 1 3 7 -1.6696 0.0073 1 3 8 1.2400 -0.0052 1 3 9 0.3804 -0.0194 1 3 10 -0.4188 -0.0077 1 3 11 -0.7489 0.0033 1 3 12 -0.1506 -0.0054 1 3 13 -0.6958 0.0086 1 3 14 -0.0790 0.0061 1 3 15 -0.4794 -0.0073 1 3 16 -0.1089 -0.0014 1 3 17 -0.0091 0.0000 1 3 18 0.1012 -0.0035 1 3 19 0.1368 -0.0062 1 3 20 0.2170 0.0134 1 3 21 0.1557 -0.0129 1 3 22 -0.1443 -0.0150 1 3 23 0.2987 -0.0231 1 4 0 -8.2748 -0.0162 1 4 1 4.5875 -0.0278 1 4 2 -0.2176 -0.0133 1 4 3 4.0752 -0.0315 1 4 4 6.5410 0.0117 1 4 5 1.3969 0.0116 1 4 6 3.3582 0.0012 1 4 7 0.8978 0.0032 1 4 8 -1.0762 -0.0003 1 4 9 0.8306 -0.0032 1 4 10 0.3648 0.0023 1 4 11 0.1836 0.0063 1 4 12 1.2157 0.0105 1 4 13 -0.1264 -0.0120 1 4 14 0.9059 0.0024 1 4 15 0.3817 -0.0000 1 4 16 0.0240 0.0038 1 4 17 0.2590 0.0001 1 4 18 -0.0287 -0.0117 1 4 19 0.0289 0.0000 1 4 20 -0.0128 -0.0110 1 4 21 -0.0532 0.0246 1 4 22 -0.1296 0.0056 1 4 23 0.2933 0.0608 1 5 0 -0.5706 0.0038 1 5 1 4.8711 -0.0056 1 5 2 3.0877 0.0224 1 5 3 -1.4814 0.0011 1 5 4 1.5269 -0.0081 1 5 5 -1.9429 -0.0101 1 5 6 -1.7691 -0.0042 1 5 7 0.6664 -0.0098 1 5 8 -1.8184 0.0026 1 5 9 0.3035 0.0084 1 5 10 -0.0871 0.0070 1 5 11 -1.2116 -0.0053 1 5 12 0.0318 0.0088 1 5 13 -1.0351 -0.0111 1 5 14 -0.5758 -0.0002 1 5 15 -0.3154 0.0068 1 5 16 -0.5667 -0.0016 1 5 17 -0.1156 0.0022 1 5 18 -0.3829 -0.0097 1 5 19 -0.1666 0.0179 1 5 20 -0.0104 -0.0114 1 5 21 0.0511 0.0269 1 5 22 -0.0952 -0.0062 1 6 0 -1.2082 0.0029 1 6 1 -2.6603 -0.0043 1 6 2 0.0930 0.0023 1 6 3 -3.7842 0.0086 1 6 4 -0.1284 0.0028 1 6 5 0.2156 0.0065 1 6 6 -0.7206 0.0062 1 6 7 1.3666 -0.0029 1 6 8 -0.3924 0.0016 1 6 9 0.2820 -0.0064 1 6 10 1.0781 -0.0055 1 6 11 -0.1381 -0.0091 1 6 12 0.8112 -0.0038 1 6 13 0.7681 -0.0081 1 6 14 0.6117 -0.0049 1 6 15 0.8926 0.0156 1 6 16 0.2459 -0.0042 1 6 17 0.4599 -0.0012 1 6 18 0.2074 0.0015 1 6 19 0.4303 0.0180 1 6 20 0.0107 -0.0054 1 6 21 0.1117 -0.0669 1 6 22 -0.0892 -0.0131 1 7 0 0.1208 0.0101 1 7 1 -1.5135 0.0020 1 7 2 2.3686 0.0025 1 7 3 0.1815 -0.0026 1 7 4 1.0650 -0.0188 1 7 5 0.9990 0.0191 1 7 6 -0.1586 0.0107 1 7 7 0.4831 0.0020 1 7 8 -0.1457 0.0023 1 7 9 -0.3981 -0.0045 1 7 10 0.0749 -0.0037 1 7 11 -0.7219 0.0075 1 7 12 -0.7698 0.0076 1 7 13 -0.4524 0.0053 1 7 14 -1.0900 -0.0039 1 7 15 -0.3373 -0.0018 1 7 16 -0.7066 -0.0008 1 7 17 -0.0937 0.0046 1 7 18 -0.3906 0.0034 1 7 19 0.0837 -0.0172 1 7 20 -0.2558 0.0251 1 7 21 0.0886 0.0100 1 7 22 -0.1838 0.1260 1 8 0 2.0169 0.0025 1 8 1 -0.0848 -0.0071 1 8 2 1.0003 0.0031 1 8 3 -0.8879 0.0090 1 8 4 -0.3766 -0.0131 1 8 5 -0.1395 -0.0036 1 8 6 -0.2159 -0.0115 1 8 7 -0.0980 -0.0150 1 8 8 -0.4128 -0.0040 1 8 9 0.3546 0.0061 1 8 10 -0.0782 0.0095 1 8 11 0.7203 0.0116 1 8 12 -0.0348 -0.0013 1 8 13 1.1719 -0.0060 1 8 14 -0.0732 0.0104 1 8 15 0.9543 0.0111 1 8 16 0.0195 0.0057 1 8 17 0.3272 -0.0119 1 8 18 0.1371 -0.0041 1 8 19 -0.0115 0.0050 1 8 20 -0.1588 0.0386 1 8 21 0.1759 -0.0492 1 9 0 -0.3426 -0.0072 1 9 1 -1.2603 -0.0011 1 9 2 -0.2606 0.0014 1 9 3 -0.9414 -0.0046 1 9 4 -0.1830 0.0062 1 9 5 -0.6500 0.0001 1 9 6 -0.3456 0.0091 1 9 7 -0.3935 -0.0016 1 9 8 -0.9979 -0.0048 1 9 9 0.7233 0.0045 1 9 10 -1.0911 0.0028 1 9 11 0.6358 -0.0059 1 9 12 -1.2676 -0.0059 1 9 13 0.6772 -0.0008 1 9 14 -0.9516 -0.0095 1 9 15 0.4041 -0.0115 1 9 16 -0.2138 -0.0099 1 9 17 -0.4658 -0.0079 1 9 18 0.1397 -0.0071 1 9 19 -0.2225 -0.0567 1 9 20 0.0654 -0.0051 1 10 0 0.3141 0.0014 1 10 1 0.4715 0.0039 1 10 2 1.1123 0.0038 1 10 3 0.2785 -0.0118 1 10 4 1.1868 0.0039 1 10 5 0.8956 -0.0058 1 10 6 1.3713 0.0080 1 10 7 1.5256 0.0179 1 10 8 0.1956 0.0001 1 10 9 2.0394 -0.0053 1 10 10 -0.6352 0.0009 1 10 11 1.3047 -0.0099 1 10 12 -0.6307 -0.0060 1 10 13 0.9629 0.0086 1 10 14 -0.5175 -0.0039 1 10 15 0.0157 0.0014 1 10 16 0.1128 0.0089 1 10 17 -0.2529 0.0031 1 10 18 0.4581 0.0192 1 10 19 0.0726 0.0081 1 10 20 -0.0281 0.1095 1 11 0 -0.1063 0.0060 1 11 1 -0.4523 -0.0018 1 11 2 0.1624 -0.0017 1 11 3 -0.8434 -0.0046 1 11 4 -0.6082 -0.0040 1 11 5 -0.9307 0.0082 1 11 6 -1.6667 -0.0021 1 11 7 -0.7446 -0.0110 1 11 8 -2.5293 -0.0058 1 11 9 0.0587 -0.0062 1 11 10 -1.5886 0.0116 1 11 11 0.1650 -0.0091 1 11 12 -0.6427 0.0028 1 11 13 0.0685 -0.0033 1 11 14 -0.0849 0.0005 1 11 15 0.0237 0.0026 1 11 16 0.2402 0.0144 1 11 17 0.0563 0.0280 1 11 18 -0.1427 0.0112 1 11 19 0.0519 0.0026 1 12 0 0.5537 0.0055 1 12 1 -0.2940 -0.0045 1 12 2 0.4275 -0.0056 1 12 3 -0.1565 0.0217 1 12 4 0.2644 -0.0007 1 12 5 1.1843 0.0016 1 12 6 0.1264 0.0092 1 12 7 2.0445 -0.0125 1 12 8 0.1438 0.0008 1 12 9 1.7240 -0.0081 1 12 10 0.1155 0.0211 1 12 11 0.4198 -0.0010 1 12 12 0.1520 0.0223 1 12 13 0.0352 0.0034 1 12 14 0.0568 -0.0032 1 12 15 -0.0052 0.0002 1 12 16 -0.2618 0.0170 1 12 17 0.1120 -0.0093 1 12 18 -0.3283 -0.0764 1 13 0 0.0488 0.0001 1 13 1 -0.5338 0.0024 1 13 2 0.2703 -0.0040 1 13 3 -0.0783 0.0035 1 13 4 -0.1519 -0.0043 1 13 5 0.2681 -0.0087 1 13 6 -1.0520 0.0017 1 13 7 0.0621 -0.0012 1 13 8 -1.0831 0.0213 1 13 9 -0.2579 0.0066 1 13 10 -0.5159 0.0045 1 13 11 -0.2414 -0.0174 1 13 12 -0.1808 -0.0116 1 13 13 -0.0442 0.0025 1 13 14 -0.0610 0.0094 1 13 15 0.2183 -0.0368 1 13 16 -0.0796 0.0111 1 13 17 0.1894 -0.0611 1 14 0 0.4555 0.0084 1 14 1 0.0590 -0.0040 1 14 2 0.0739 0.0085 1 14 3 -0.2949 -0.0050 1 14 4 -0.1475 -0.0052 1 14 5 -0.1035 -0.0055 1 14 6 -0.3261 -0.0024 1 14 7 0.2465 0.0014 1 14 8 0.2511 -0.0099 1 14 9 0.2514 -0.0312 1 14 10 0.2570 -0.0190 1 14 11 0.3990 0.0133 1 14 12 0.4179 -0.0107 1 14 13 0.2655 -0.0407 1 14 14 -0.0509 0.0223 1 14 15 -0.1002 -0.0687 1 15 0 -0.0530 0.0125 1 15 1 0.0441 -0.0149 1 15 2 0.0403 -0.0007 1 15 3 0.0566 -0.0143 1 15 4 0.6034 0.0147 1 15 5 0.1921 0.0194 1 15 6 0.2160 -0.0064 1 15 7 0.1204 -0.0083 1 15 8 0.0334 0.0190 1 15 9 -0.0792 0.0017 1 15 10 -0.1626 -0.0107 1 15 11 -0.4270 0.0434 1 15 12 -0.3141 0.0537 1 15 13 -0.5410 -0.0220 1 15 14 0.0776 0.1252 1 16 0 -0.0992 -0.0047 1 16 1 -0.0049 -0.0230 1 16 2 -0.2703 0.0029 1 16 3 -0.3447 -0.0003 1 16 4 0.1960 0.0021 1 16 5 -0.3033 -0.0035 1 16 6 -0.2748 -0.0014 1 16 7 0.0097 0.0073 1 16 8 -0.1180 0.0259 1 16 9 -0.0693 0.0345 1 16 10 -0.0420 -0.0074 1 16 11 -0.0280 0.0157 1 16 12 0.6788 -0.0076 1 17 0 -0.0078 0.0028 1 17 1 0.1195 0.0260 1 17 2 0.1084 -0.0084 1 17 3 -0.1007 0.0171 1 17 4 0.1700 0.0012 1 17 5 -0.0795 -0.0111 1 17 6 -0.0970 -0.0328 1 17 7 0.2141 0.0010 1 17 8 0.1678 -0.0317 1 17 9 0.1430 -0.0120 1 17 10 0.2049 -0.0856 1 18 0 0.3762 0.0153 1 18 1 -0.0049 0.0911 1 18 2 0.0084 -0.0599 1 18 3 -0.0530 0.0149 1 18 4 0.1995 0.0070 1 18 5 0.1043 0.0314 1 18 6 -0.0497 0.0119 1 18 7 -0.1460 0.0435 2 0 0 71.4890 0.2576 2 0 2 34.5535 0.0687 2 0 4 -0.4549 0.0306 2 0 6 -1.8418 0.0126 2 0 8 0.1964 -0.0237 2 0 10 1.1891 0.0373 2 0 12 0.3797 0.0266 2 0 14 -0.5487 -0.0174 2 0 16 -0.8884 -0.0471 2 0 18 -0.1399 0.0011 2 0 20 -0.1660 -0.0053 2 0 22 -0.0099 -0.0079 2 1 0 -2.7772 -0.0446 2 1 1 -48.4425 -0.1007 2 1 2 -16.3841 -0.0059 2 1 3 -12.4099 -0.0083 2 1 4 -7.1336 0.0204 2 1 5 1.3476 -0.0149 2 1 6 0.8526 -0.0151 2 1 7 -0.0249 0.0207 2 1 8 0.7102 0.0154 2 1 9 -0.7270 -0.0047 2 1 10 -0.0808 0.0157 2 1 11 -0.7365 -0.0052 2 1 12 -0.4037 -0.0367 2 1 13 0.0296 0.0036 2 1 14 -0.4727 0.0079 2 1 15 0.6730 0.0151 2 1 16 -0.0170 0.0115 2 1 17 0.3337 0.0029 2 1 18 0.0694 0.0172 2 1 19 0.1003 -0.0052 2 1 20 0.1571 -0.0011 2 1 21 0.1686 0.0314 2 1 22 0.1922 -0.0022 2 1 23 -0.0447 -0.0668 2 2 0 31.2938 0.0167 2 2 1 17.3129 0.0273 2 2 2 18.9674 -0.0067 2 2 3 17.7866 -0.0498 2 2 4 5.4137 -0.0089 2 2 5 2.9182 -0.0037 2 2 6 1.5658 -0.0250 2 2 7 -1.4790 0.0171 2 2 8 0.2137 0.0110 2 2 9 -0.3664 -0.0138 2 2 10 0.7873 0.0007 2 2 11 0.1164 0.0150 2 2 12 0.1502 -0.0098 2 2 13 0.2919 0.0024 2 2 14 0.1534 0.0127 2 2 15 0.3361 -0.0202 2 2 16 -0.2596 -0.0040 2 2 17 -0.0994 0.0110 2 2 18 -0.0396 -0.0027 2 2 19 -0.1347 0.0098 2 2 20 -0.1027 -0.0147 2 2 21 -0.3024 -0.0143 2 2 22 -0.2355 0.0290 2 2 23 -0.1221 -0.0854 2 3 0 -3.5218 -0.0160 2 3 1 -6.1413 0.0115 2 3 2 -15.0879 0.0334 2 3 3 -7.6209 0.0102 2 3 4 -7.0029 0.0099 2 3 5 -4.5646 0.0300 2 3 6 -0.1092 -0.0139 2 3 7 -0.5294 -0.0007 2 3 8 0.3630 -0.0101 2 3 9 -0.1655 -0.0162 2 3 10 0.0374 -0.0057 2 3 11 -0.5660 0.0116 2 3 12 0.3002 0.0060 2 3 13 -0.6088 -0.0079 2 3 14 -0.1304 0.0044 2 3 15 -0.1804 -0.0147 2 3 16 -0.1551 -0.0173 2 3 17 0.0488 0.0152 2 3 18 0.0455 -0.0282 2 3 19 -0.0249 0.0002 2 3 20 0.2614 -0.0027 2 3 21 0.0917 -0.0090 2 3 22 0.0366 0.0274 2 4 0 -5.8725 0.0052 2 4 1 4.4855 -0.0070 2 4 2 0.9890 0.0032 2 4 3 3.3224 0.0097 2 4 4 4.3313 -0.0055 2 4 5 1.3978 0.0093 2 4 6 1.3336 -0.0029 2 4 7 0.5714 -0.0021 2 4 8 -0.7719 0.0076 2 4 9 0.2957 0.0139 2 4 10 0.7155 -0.0061 2 4 11 -0.1832 -0.0013 2 4 12 0.8748 -0.0039 2 4 13 -0.1012 -0.0119 2 4 14 0.5880 -0.0015 2 4 15 0.4201 0.0172 2 4 16 -0.0260 0.0079 2 4 17 0.1376 0.0152 2 4 18 0.1233 -0.0055 2 4 19 -0.0296 0.0060 2 4 20 0.0992 0.0108 2 4 21 -0.0593 0.0422 2 4 22 -0.0874 -0.0036 2 5 0 -0.7111 0.0004 2 5 1 2.9372 0.0008 2 5 2 1.6351 -0.0253 2 5 3 -1.3294 -0.0094 2 5 4 0.3592 -0.0197 2 5 5 -0.9918 -0.0157 2 5 6 -0.9567 0.0199 2 5 7 0.6851 -0.0046 2 5 8 -0.6055 0.0031 2 5 9 -0.1712 0.0111 2 5 10 0.0891 -0.0010 2 5 11 -1.0298 -0.0026 2 5 12 -0.3142 0.0117 2 5 13 -0.7318 0.0064 2 5 14 -0.7385 -0.0052 2 5 15 -0.1619 0.0082 2 5 16 -0.3329 0.0105 2 5 17 -0.1878 -0.0110 2 5 18 -0.2828 0.0088 2 5 19 -0.2152 -0.0031 2 5 20 -0.0265 -0.0137 2 5 21 -0.0678 0.0186 2 5 22 -0.0971 -0.0826 2 6 0 -1.2723 -0.0162 2 6 1 -1.7394 0.0086 2 6 2 -0.0947 0.0014 2 6 3 -2.0191 0.0152 2 6 4 -0.0702 0.0129 2 6 5 0.2302 -0.0059 2 6 6 -0.2644 0.0108 2 6 7 0.3778 -0.0117 2 6 8 -0.1539 -0.0059 2 6 9 -0.1490 -0.0113 2 6 10 0.8701 0.0018 2 6 11 0.2871 -0.0122 2 6 12 0.6347 0.0094 2 6 13 1.0859 -0.0042 2 6 14 0.5789 -0.0045 2 6 15 0.6957 0.0007 2 6 16 0.1739 0.0079 2 6 17 0.2174 -0.0293 2 6 18 0.1638 0.0098 2 6 19 0.3595 -0.0021 2 6 20 0.1029 -0.0219 2 6 21 0.1123 -0.0227 2 7 0 0.1253 0.0091 2 7 1 -0.4722 -0.0018 2 7 2 1.5900 0.0056 2 7 3 0.3269 -0.0073 2 7 4 0.7470 -0.0054 2 7 5 0.3513 0.0088 2 7 6 0.1719 0.0078 2 7 7 0.2572 -0.0009 2 7 8 -0.0249 -0.0023 2 7 9 -0.1211 -0.0049 2 7 10 -0.0206 0.0038 2 7 11 -0.3659 -0.0056 2 7 12 -0.8617 0.0125 2 7 13 -0.6022 -0.0124 2 7 14 -1.0449 -0.0107 2 7 15 -0.4409 -0.0123 2 7 16 -0.4482 0.0091 2 7 17 -0.0047 -0.0100 2 7 18 -0.1882 -0.0030 2 7 19 0.0943 0.0100 2 7 20 -0.2342 0.0329 2 7 21 0.0122 0.0435 2 8 0 1.3227 0.0025 2 8 1 0.0166 -0.0036 2 8 2 0.5876 0.0131 2 8 3 -0.8955 0.0069 2 8 4 0.0583 -0.0080 2 8 5 -0.2863 -0.0072 2 8 6 0.1357 -0.0085 2 8 7 0.1389 0.0011 2 8 8 -0.4894 -0.0050 2 8 9 0.4693 0.0103 2 8 10 -0.2420 0.0128 2 8 11 0.4872 0.0095 2 8 12 -0.0517 -0.0021 2 8 13 0.9132 -0.0058 2 8 14 0.1900 0.0057 2 8 15 0.9685 0.0188 2 8 16 0.2192 0.0039 2 8 17 0.2039 0.0100 2 8 18 -0.0546 -0.0053 2 8 19 -0.0405 0.0059 2 8 20 -0.1356 0.0032 2 8 21 0.1388 -0.0811 2 9 0 -0.6455 -0.0100 2 9 1 -1.1151 0.0009 2 9 2 -0.1277 -0.0041 2 9 3 -0.9977 -0.0067 2 9 4 -0.1067 0.0017 2 9 5 -1.0481 0.0021 2 9 6 -0.4819 0.0043 2 9 7 -0.4534 0.0038 2 9 8 -1.2411 -0.0010 2 9 9 0.4514 -0.0031 2 9 10 -0.8596 -0.0070 2 9 11 0.4198 0.0023 2 9 12 -0.8618 -0.0126 2 9 13 0.5886 0.0178 2 9 14 -0.8069 -0.0032 2 9 15 0.0455 0.0235 2 9 16 -0.4365 -0.0141 2 9 17 -0.4579 0.0009 2 9 18 0.0306 -0.0085 2 9 19 0.0123 -0.0552 2 9 20 0.0733 0.0392 2 10 0 0.3891 0.0015 2 10 1 0.6464 0.0038 2 10 2 1.0849 -0.0037 2 10 3 0.2708 -0.0073 2 10 4 1.2879 -0.0020 2 10 5 0.8378 -0.0015 2 10 6 1.4190 0.0166 2 10 7 1.6462 0.0039 2 10 8 0.2886 0.0030 2 10 9 1.7884 -0.0116 2 10 10 -0.2088 0.0025 2 10 11 1.0919 0.0146 2 10 12 -0.4213 -0.0119 2 10 13 0.6587 0.0116 2 10 14 -0.3929 -0.0202 2 10 15 0.0509 -0.0145 2 10 16 0.3126 -0.0188 2 10 17 0.1128 -0.0164 2 10 18 0.2798 0.0337 2 10 19 0.0819 -0.0222 2 11 0 -0.3817 -0.0055 2 11 1 -0.5632 0.0037 2 11 2 0.1238 -0.0025 2 11 3 -0.8734 0.0035 2 11 4 -0.4799 -0.0021 2 11 5 -0.9308 -0.0065 2 11 6 -1.5251 0.0019 2 11 7 -0.6216 -0.0175 2 11 8 -2.2886 -0.0019 2 11 9 0.0101 -0.0007 2 11 10 -1.2462 0.0020 2 11 11 -0.0212 -0.0081 2 11 12 -0.5611 -0.0176 2 11 13 -0.0621 -0.0181 2 11 14 0.1266 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0.2783 0.0078 2 14 6 -0.2350 -0.0126 2 14 7 0.2651 -0.0055 2 14 8 0.2759 -0.0114 2 14 9 0.1942 -0.0091 2 14 10 0.3960 -0.0054 2 14 11 0.3632 0.0170 2 14 12 0.5303 -0.0296 2 14 13 0.2375 -0.0594 2 14 14 0.0377 -0.0311 2 14 15 -0.0812 -0.0784 2 15 0 -0.0513 0.0170 2 15 1 0.0098 -0.0109 2 15 2 -0.0779 -0.0239 2 15 3 0.0088 0.0053 2 15 4 0.2178 -0.0017 2 15 5 0.1564 0.0108 2 15 6 -0.0442 0.0070 2 15 7 0.0593 -0.0180 2 15 8 0.1026 0.0297 2 15 9 0.0429 -0.0001 2 15 10 -0.2747 -0.0466 2 15 11 -0.4885 0.0045 2 15 12 -0.4301 0.0376 2 15 13 -0.5654 -0.0370 2 16 0 -0.0907 -0.0069 2 16 1 0.0515 0.0106 2 16 2 -0.2522 0.0041 2 16 3 -0.3903 0.0157 2 16 4 0.0429 0.0113 2 16 5 -0.1087 -0.0061 2 16 6 -0.0806 0.0197 2 16 7 0.0458 -0.0095 2 16 8 -0.0951 0.0181 2 16 9 0.0243 0.0552 2 16 10 -0.2147 -0.0123 2 16 11 0.1985 0.0370 2 17 0 -0.0923 -0.0102 2 17 1 0.1497 0.0314 2 17 2 0.1776 -0.0065 2 17 3 0.0692 -0.0227 2 17 4 0.3248 0.0052 2 17 5 0.0425 -0.0163 2 17 6 -0.0524 -0.0350 2 17 7 -0.0663 -0.0050 2 17 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0.4521 0.0106 4 3 8 -0.3680 -0.0006 4 3 9 -0.5194 -0.0077 4 3 10 -0.1436 0.0157 4 3 11 -0.5131 -0.0165 4 3 12 -0.2857 -0.0049 4 3 13 -0.1713 -0.0039 4 3 14 -0.3258 -0.0103 4 3 15 0.4584 -0.0217 4 3 16 0.1289 0.0140 4 3 17 0.0225 0.0003 4 3 18 -0.0369 0.0165 4 3 19 0.1681 -0.0189 4 3 20 0.2172 -0.0077 4 3 21 0.2287 0.0293 4 4 0 0.4387 0.0006 4 4 1 3.2782 -0.0067 4 4 2 0.9986 0.0136 4 4 3 2.4773 -0.0083 4 4 4 -0.2122 0.0290 4 4 5 1.5967 0.0124 4 4 6 -0.4791 0.0099 4 4 7 0.3555 0.0069 4 4 8 0.0379 0.0045 4 4 9 0.0486 -0.0075 4 4 10 0.5567 -0.0085 4 4 11 0.4990 0.0105 4 4 12 0.4156 -0.0243 4 4 13 0.7558 0.0153 4 4 14 0.1360 0.0080 4 4 15 0.1016 -0.0108 4 4 16 -0.0120 0.0233 4 4 17 -0.0960 0.0027 4 4 18 -0.0547 0.0057 4 4 19 0.0412 0.0055 4 4 20 0.0370 -0.0105 4 4 21 -0.2215 0.0870 4 5 0 -0.9178 -0.0177 4 5 1 0.8967 -0.0146 4 5 2 -0.9843 0.0066 4 5 3 0.6964 -0.0060 4 5 4 -0.9881 0.0028 4 5 5 0.5876 0.0106 4 5 6 0.0430 -0.0016 4 5 7 0.1796 -0.0027 4 5 8 0.4734 -0.0025 4 5 9 -0.5178 0.0036 4 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0.0037 12 7 6 0.1010 0.0319 12 7 7 -0.1659 0.0194 12 7 8 0.0334 0.0619 12 8 0 -0.2997 -0.0119 12 8 1 0.1951 0.0136 12 8 2 -0.0873 -0.0126 12 8 3 -0.2177 -0.0272 12 8 4 0.4302 0.0479 12 8 5 -0.0700 0.0164 12 8 6 0.4754 0.0903 12 8 7 0.1165 -0.0608 12 9 0 -0.2543 -0.0144 12 9 1 -0.1442 -0.0308 12 9 2 0.1797 0.0783 12 9 3 -0.2264 -0.0481 12 9 4 0.2342 0.0475 12 9 5 -0.3141 -0.0749 12 9 6 -0.1136 -0.0384 12 10 0 0.1299 0.0960 12 10 1 -0.0613 -0.0664 12 10 2 0.3402 0.0491 12 10 3 -0.1183 -0.0444 12 10 4 0.1330 -0.0250 12 10 5 -0.0442 -0.0047 12 11 0 0.1760 0.0354 12 11 1 -0.1740 -0.0425 13 0 0 -0.0274 0.0079 13 0 2 -0.2280 0.0419 13 1 0 0.1052 0.0274 13 1 1 0.0011 -0.0205 13 1 2 0.2730 -0.0397 13 1 3 0.4106 -0.0368 13 1 4 0.1292 0.0104 13 1 7 0.0184 -0.0786 13 1 8 -0.4711 0.0606 13 1 9 -0.0005 -0.0250 13 2 0 0.3416 -0.0040 13 2 1 0.0881 0.0099 13 2 2 0.0369 0.0154 13 2 3 -0.0804 -0.0014 13 2 4 -0.6823 0.0113 13 2 5 0.1088 0.0008 13 2 6 -0.3272 0.0356 13 2 7 0.3454 0.0476 13 2 8 0.3358 0.0986 13 3 0 -0.4473 -0.0017 13 3 1 -0.2488 0.0274 13 3 2 -0.3234 -0.0289 13 3 3 0.0289 -0.0138 13 3 4 -0.2431 0.0215 13 3 5 0.3974 0.0447 13 3 6 0.0903 -0.0452 13 3 7 -0.1546 -0.0840 13 3 8 0.0354 -0.0736 13 4 0 0.1113 0.0041 13 4 1 0.4457 0.0161 13 4 2 0.1123 -0.0026 13 4 3 0.3980 0.0263 13 4 4 -0.0791 -0.0164 13 4 5 0.1556 -0.0235 13 4 6 -0.0019 -0.0231 13 4 7 -0.2626 0.0924 13 5 0 -0.2430 0.0238 13 5 1 0.2196 0.0151 13 5 2 -0.3448 0.0001 13 5 3 0.1248 -0.0401 13 5 4 -0.3703 0.0313 13 5 5 0.1124 0.0211 13 5 6 0.1235 0.0016 13 5 7 0.0442 -0.0198 13 6 0 -0.3788 0.0008 13 6 1 0.3308 -0.0518 13 6 2 -0.3533 0.0196 13 6 3 0.3282 -0.0343 13 6 4 -0.0610 0.0182 13 6 5 0.0087 -0.0520 13 6 6 0.0639 -0.0418 13 7 0 -0.2974 -0.0100 13 7 1 0.5465 0.0042 13 7 2 -0.1574 0.0396 13 7 3 0.0544 -0.0192 13 7 4 -0.0204 0.0024 13 7 5 -0.3955 0.0310 13 8 0 -0.2373 0.0290 13 8 1 0.1318 0.0071 13 8 2 -0.2607 0.0061 13 8 3 -0.2038 -0.0250 13 8 4 0.4002 0.0440 13 9 0 -0.3196 -0.0614 13 9 1 0.0483 -0.0566 13 9 2 0.2549 0.0896 14 0 0 -0.0293 0.0111 14 0 2 0.0713 -0.0143 14 0 4 0.0834 -0.1187 14 0 6 0.0841 0.0645 14 1 0 0.2244 0.0115 14 1 1 -0.1064 -0.0464 14 1 2 0.2833 -0.0736 14 1 3 0.0559 -0.0297 14 1 4 0.0209 0.0488 14 1 5 0.0901 -0.0000 14 1 6 -0.2601 0.0085 14 2 0 0.2300 -0.0400 14 2 1 -0.0982 0.0246 14 2 2 0.0764 0.0618 14 2 3 -0.0106 -0.0052 14 2 4 -0.3646 0.0188 14 2 5 0.1357 0.0086 14 2 6 -0.0615 0.0516 14 3 0 -0.2069 0.0116 14 3 1 -0.2010 0.0419 14 3 2 -0.1927 -0.0276 14 3 3 0.1122 -0.0159 14 3 4 -0.1918 0.0164 14 3 5 0.1658 0.0545 14 4 0 0.1564 -0.0128 14 4 1 0.2221 0.0241 14 4 2 0.0420 -0.0114 14 4 3 0.1858 0.0057 14 4 4 -0.1255 -0.0487 14 4 5 0.0284 -0.0035 14 5 0 -0.1514 0.0239 14 5 1 -0.0199 0.0290 14 5 2 -0.0796 0.0072 14 5 3 0.1481 -0.0371 14 5 4 -0.1074 0.0577 14 6 0 -0.0685 -0.0208 14 6 1 0.1396 -0.0746 14 6 2 -0.1337 0.0336 14 6 3 0.1441 -0.0604 14 7 0 -0.0919 0.0135 14 7 1 0.2524 -0.0125 15 1 0 0.1885 -0.0393 15 2 0 0.0340 -0.0474 0 0 0 0.0 0.0 ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.61213(2) 0.54353(2) 0.32061(2) 0.02609(7) Uani 1 1 d . . . . . O1 O 0.72834(7) 0.36676(6) 0.31585(5) 0.0340(2) Uani 1 1 d . . . . . O2 O 0.82408(8) 0.46722(6) 0.38590(5) 0.0367(2) Uani 1 1 d . . . . . N2 N 0.54317(8) 0.68752(6) 0.23178(5) 0.0240(2) Uani 1 1 d . . . . . N1 N 0.49163(8) 0.70243(6) 0.33619(5) 0.0250(2) Uani 1 1 d . . . . . C1 C 0.53683(9) 0.65342(8) 0.29345(6) 0.0227(2) Uani 1 1 d . . . . . C5 C 0.48024(10) 0.66601(8) 0.40186(6) 0.0272(2) Uani 1 1 d . . . . . C6 C 0.56339(11) 0.67939(9) 0.45871(6) 0.0316(3) Uani 1 1 d . . . . . C17 C 0.59169(10) 0.63258(8) 0.18668(6) 0.0257(2) Uani 1 1 d . . . . . C22 C 0.52386(11) 0.58375(8) 0.13632(6) 0.0297(3) Uani 1 1 d . . . . . C3 C 0.51489(12) 0.83431(8) 0.27108(7) 0.0333(3) Uani 1 1 d . . . . . H3A H 0.4839 0.8909 0.2572 0.040 Uiso 1 1 calc R . . . . H3B H 0.5905 0.8425 0.2922 0.040 Uiso 1 1 calc R . . . . C2 C 0.45414(12) 0.79289(8) 0.32219(7) 0.0315(3) Uani 1 1 d . . . . . H2A H 0.4666 0.8261 0.3647 0.038 Uiso 1 1 calc R . . . . H2B H 0.3769 0.7933 0.3037 0.038 Uiso 1 1 calc R . . . . C18 C 0.70545(11) 0.62664(9) 0.19664(6) 0.0298(3) Uani 1 1 d . . . . . C26 C 0.40172(11) 0.59765(9) 0.12083(7) 0.0337(3) Uani 1 1 d . . . . . H26 H 0.3828 0.6348 0.1572 0.040 Uiso 1 1 calc R . . . . C4 C 0.50673(11) 0.77578(8) 0.20894(7) 0.0308(3) Uani 1 1 d . . . . . H4A H 0.4322 0.7738 0.1843 0.037 Uiso 1 1 calc R . . . . H4B H 0.5517 0.7985 0.1780 0.037 Uiso 1 1 calc R . . . . C32 C 0.89329(11) 0.39078(9) 0.39129(7) 0.0335(3) Uani 1 1 d . . . . . C10 C 0.38524(11) 0.62013(9) 0.40680(7) 0.0320(3) Uani 1 1 d . . . . . C11 C 0.66686(12) 0.72758(10) 0.45345(7) 0.0365(3) Uani 1 1 d . . . . . H11 H 0.6607 0.7480 0.4059 0.044 Uiso 1 1 calc R . . . . C21 C 0.57207(13) 0.52343(9) 0.09884(7) 0.0370(3) Uani 1 1 d . . . . . H21 H 0.5286 0.4892 0.0659 0.044 Uiso 1 1 calc R . . . . C29 C 0.84072(10) 0.33764(9) 0.32703(7) 0.0326(3) Uani 1 1 d . . . . . C14 C 0.29776(12) 0.60280(10) 0.34432(8) 0.0391(3) Uani 1 1 d . . . . . H14 H 0.3165 0.6355 0.3056 0.047 Uiso 1 1 calc R . . . . C19 C 0.74930(12) 0.56577(10) 0.15715(7) 0.0378(3) Uani 1 1 d . . . . . H19 H 0.8243 0.5602 0.1627 0.045 Uiso 1 1 calc R . . . . C7 C 0.54895(13) 0.64513(10) 0.52202(7) 0.0392(3) Uani 1 1 d . . . . . H7 H 0.6031 0.6528 0.5607 0.047 Uiso 1 1 calc R . . . . C20 C 0.68350(13) 0.51360(10) 0.10991(7) 0.0415(3) Uani 1 1 d . . . . . H20 H 0.7143 0.4717 0.0855 0.050 Uiso 1 1 calc R . . . . C8 C 0.45627(14) 0.60029(10) 0.52819(7) 0.0413(3) Uani 1 1 d . . . . . H8 H 0.4481 0.5784 0.5708 0.050 Uiso 1 1 calc R . . . . C9 C 0.37529(13) 0.58772(10) 0.47136(8) 0.0391(3) Uani 1 1 d . . . . . H9 H 0.3131 0.5572 0.4761 0.047 Uiso 1 1 calc R . . . . C34 C 0.88614(15) 0.34680(12) 0.45915(8) 0.0490(4) Uani 1 1 d . . . . . H34A H 0.9064 0.3875 0.4962 0.074 Uiso 1 1 calc GR . . . . H34B H 0.9344 0.2977 0.4660 0.074 Uiso 1 1 calc GR . . . . H34C H 0.8131 0.3274 0.4582 0.074 Uiso 1 1 calc GR . . . . B1 B 0.72426(12) 0.45005(9) 0.34384(8) 0.0299(3) Uani 1 1 d . . . . . C23 C 0.77807(11) 0.68705(10) 0.24595(7) 0.0362(3) Uani 1 1 d . . . . . H23 H 0.7373 0.7061 0.2810 0.043 Uiso 1 1 calc R . . . . C31 C 0.84392(13) 0.23961(10) 0.33641(9) 0.0459(4) Uani 1 1 d . . . . . H31A H 0.8070 0.2241 0.3731 0.069 Uiso 1 1 calc GR . . . . H31B H 0.9180 0.2205 0.3476 0.069 Uiso 1 1 calc GR . . . . H31C H 0.8088 0.2121 0.2945 0.069 Uiso 1 1 calc GR . . . . C30 C 0.88337(13) 0.36152(12) 0.26234(8) 0.0473(4) Uani 1 1 d . . . . . H30A H 0.8383 0.3353 0.2230 0.071 Uiso 1 1 calc GR . . . . H30B H 0.9564 0.3407 0.2662 0.071 Uiso 1 1 calc GR . . . . H30C H 0.8823 0.4237 0.2570 0.071 Uiso 1 1 calc GR . . . . C33 C 1.00917(12) 0.42041(11) 0.39170(10) 0.0494(4) Uani 1 1 d . . . . . H33A H 1.0108 0.4566 0.3523 0.074 Uiso 1 1 calc GR . . . . H33B H 1.0546 0.3704 0.3901 0.074 Uiso 1 1 calc GR . . . . H33C H 1.0352 0.4529 0.4330 0.074 Uiso 1 1 calc GR . . . . C12 C 0.68214(17) 0.80706(12) 0.50048(9) 0.0550(4) Uani 1 1 d . . . . . H12A H 0.6193 0.8438 0.4899 0.083 Uiso 1 1 calc GR . . . . H12B H 0.7451 0.8389 0.4935 0.083 Uiso 1 1 calc GR . . . . H12C H 0.6916 0.7885 0.5476 0.083 Uiso 1 1 calc GR . . . . C13 C 0.76498(14) 0.66721(13) 0.46928(12) 0.0605(5) Uani 1 1 d . . . . . H13A H 0.7752 0.6489 0.5165 0.091 Uiso 1 1 calc GR . . . . H13B H 0.8285 0.6977 0.4616 0.091 Uiso 1 1 calc GR . . . . H13C H 0.7530 0.6171 0.4398 0.091 Uiso 1 1 calc GR . . . . C27 C 0.36992(15) 0.64633(13) 0.05219(8) 0.0506(4) Uani 1 1 d . . . . . H27A H 0.4056 0.7019 0.0554 0.076 Uiso 1 1 calc GR . . . . H27B H 0.2927 0.6547 0.0422 0.076 Uiso 1 1 calc GR . . . . H27C H 0.3916 0.6128 0.0161 0.076 Uiso 1 1 calc GR . . . . C25 C 0.88262(13) 0.64440(12) 0.28273(10) 0.0526(4) Uani 1 1 d . . . . . H25A H 0.8655 0.5921 0.3052 0.079 Uiso 1 1 calc GR . . . . H25B H 0.9208 0.6839 0.3164 0.079 Uiso 1 1 calc GR . . . . H25C H 0.9274 0.6303 0.2498 0.079 Uiso 1 1 calc GR . . . . C15 C 0.18643(14) 0.63407(15) 0.35495(10) 0.0600(5) Uani 1 1 d . . . . . H15A H 0.1644 0.6009 0.3911 0.090 Uiso 1 1 calc GR . . . . H15B H 0.1345 0.6264 0.3131 0.090 Uiso 1 1 calc GR . . . . H15C H 0.1904 0.6946 0.3673 0.090 Uiso 1 1 calc GR . . . . C24 C 0.80497(16) 0.76789(13) 0.20706(12) 0.0644(5) Uani 1 1 d . . . . . H24A H 0.8463 0.7510 0.1729 0.097 Uiso 1 1 calc GR . . . . H24B H 0.8466 0.8079 0.2388 0.097 Uiso 1 1 calc GR . . . . H24C H 0.7389 0.7955 0.1850 0.097 Uiso 1 1 calc GR . . . . C16 C 0.29431(19) 0.50622(14) 0.32531(12) 0.0678(6) Uani 1 1 d . . . . . H16A H 0.3648 0.4879 0.3185 0.102 Uiso 1 1 calc GR . . . . H16B H 0.2424 0.4973 0.2836 0.102 Uiso 1 1 calc GR . . . . H16C H 0.2736 0.4728 0.3618 0.102 Uiso 1 1 calc GR . . . . C28 C 0.33789(16) 0.51380(13) 0.11973(16) 0.0764(7) Uani 1 1 d . . . . . H28A H 0.3589 0.4745 0.0868 0.115 Uiso 1 1 calc GR . . . . H28B H 0.2617 0.5262 0.1071 0.115 Uiso 1 1 calc GR . . . . H28C H 0.3526 0.4876 0.1646 0.115 Uiso 1 1 calc GR . . . . 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 0.02607(11) 0.02602(11) 0.02625(11) 0.00289(6) 0.00507(8) 0.00380(6) O1 0.0228(4) 0.0361(5) 0.0416(5) -0.0041(4) 0.0022(4) 0.0033(4) O2 0.0295(5) 0.0314(5) 0.0457(6) -0.0042(4) -0.0022(4) 0.0063(4) N2 0.0229(5) 0.0255(5) 0.0235(5) 0.0029(4) 0.0040(4) 0.0023(4) N1 0.0272(5) 0.0257(5) 0.0214(5) 0.0011(4) 0.0027(4) 0.0041(4) C1 0.0180(5) 0.0267(5) 0.0224(5) -0.0004(4) 0.0011(4) -0.0010(4) C5 0.0312(6) 0.0282(6) 0.0231(6) 0.0007(4) 0.0076(5) 0.0076(5) C6 0.0364(7) 0.0347(6) 0.0234(6) -0.0020(5) 0.0050(5) 0.0079(5) C17 0.0271(6) 0.0288(6) 0.0221(5) 0.0046(4) 0.0069(5) 0.0040(5) C22 0.0319(7) 0.0311(6) 0.0256(6) 0.0038(5) 0.0045(5) 0.0033(5) C3 0.0355(7) 0.0244(6) 0.0381(7) 0.0026(5) 0.0023(6) 0.0008(5) C2 0.0388(7) 0.0275(6) 0.0277(6) -0.0014(5) 0.0045(5) 0.0083(5) C18 0.0273(6) 0.0369(7) 0.0262(6) 0.0079(5) 0.0076(5) 0.0032(5) C26 0.0306(7) 0.0346(7) 0.0332(7) -0.0024(5) -0.0004(5) 0.0019(5) C4 0.0343(7) 0.0286(6) 0.0304(6) 0.0085(5) 0.0083(5) 0.0054(5) C32 0.0276(6) 0.0324(6) 0.0379(7) -0.0021(5) -0.0003(5) 0.0057(5) C10 0.0326(7) 0.0332(6) 0.0318(6) 0.0025(5) 0.0101(5) 0.0065(5) C11 0.0362(7) 0.0474(8) 0.0236(6) -0.0039(5) -0.0002(5) 0.0013(6) C21 0.0455(8) 0.0362(7) 0.0285(6) -0.0019(5) 0.0046(6) 0.0061(6) C29 0.0241(6) 0.0361(7) 0.0371(7) -0.0021(5) 0.0042(5) 0.0036(5) C14 0.0307(7) 0.0465(8) 0.0397(7) 0.0082(6) 0.0057(6) -0.0022(6) C19 0.0316(7) 0.0485(8) 0.0355(7) 0.0094(6) 0.0122(6) 0.0125(6) C7 0.0502(9) 0.0441(8) 0.0227(6) -0.0001(5) 0.0051(6) 0.0097(6) C20 0.0497(9) 0.0435(8) 0.0338(7) 0.0010(6) 0.0140(6) 0.0165(7) C8 0.0562(9) 0.0432(8) 0.0282(7) 0.0065(6) 0.0170(6) 0.0100(7) C9 0.0425(8) 0.0387(7) 0.0404(8) 0.0068(6) 0.0189(6) 0.0059(6) C34 0.0553(10) 0.0540(9) 0.0354(8) 0.0037(7) 0.0023(7) 0.0174(8) B1 0.0262(7) 0.0323(7) 0.0316(7) 0.0034(5) 0.0066(6) 0.0022(5) C23 0.0239(6) 0.0453(8) 0.0391(7) 0.0039(6) 0.0056(5) -0.0019(5) C31 0.0417(8) 0.0351(7) 0.0597(10) -0.0074(7) 0.0062(7) 0.0054(6) C30 0.0386(8) 0.0649(10) 0.0404(8) 0.0005(7) 0.0125(7) 0.0114(7) C33 0.0269(7) 0.0503(9) 0.0661(11) -0.0072(8) -0.0043(7) 0.0009(6) C12 0.0717(12) 0.0484(9) 0.0464(9) -0.0105(7) 0.0149(8) -0.0123(8) C13 0.0353(9) 0.0617(11) 0.0792(13) -0.0104(10) -0.0032(9) 0.0038(8) C27 0.0470(9) 0.0668(11) 0.0342(8) 0.0005(7) -0.0024(7) 0.0185(8) C25 0.0342(8) 0.0593(10) 0.0580(10) 0.0115(8) -0.0076(7) -0.0029(7) C15 0.0312(8) 0.0867(14) 0.0628(11) 0.0195(10) 0.0106(8) 0.0038(8) C24 0.0518(11) 0.0528(10) 0.0796(13) 0.0221(9) -0.0114(10) -0.0158(8) C16 0.0707(13) 0.0577(11) 0.0651(12) -0.0104(9) -0.0131(10) -0.0062(10) C28 0.0414(10) 0.0458(10) 0.136(2) 0.0118(12) 0.0006(12) -0.0061(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' B B 0.0090 0.0039 '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' N N 0.0311 0.0180 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Cu1 B1 164.24(6) . . ? B1 O1 C29 109.07(10) . . ? B1 O2 C32 110.46(10) . . ? C1 N2 C17 115.91(10) . . ? C1 N2 C4 124.69(10) . . ? C17 N2 C4 119.39(9) . . ? C1 N1 C5 118.42(10) . . ? C1 N1 C2 124.74(10) . . ? C5 N1 C2 116.82(10) . . ? N2 C1 Cu1 118.52(8) . . ? N1 C1 Cu1 123.50(9) . . ? N1 C1 N2 117.36(10) . . ? C6 C5 N1 118.79(12) . . ? C6 C5 C10 122.23(12) . . ? C10 C5 N1 118.97(11) . . ? C5 C6 C11 122.46(12) . . ? C5 C6 C7 117.52(13) . . ? C7 C6 C11 120.02(13) . . ? C22 C17 N2 118.83(11) . . ? C22 C17 C18 122.05(12) . . ? C18 C17 N2 119.05(11) . . ? C17 C22 C26 121.59(11) . . ? C21 C22 C17 117.89(12) . . ? C21 C22 C26 120.49(12) . . ? C4 C3 C2 109.09(11) . . ? N1 C2 C3 109.75(10) . . ? C17 C18 C23 121.42(12) . . ? C19 C18 C17 117.43(13) . . ? C19 C18 C23 121.08(12) . . ? C22 C26 C27 109.40(12) . . ? C28 C26 C22 113.20(13) . . ? C28 C26 C27 110.58(15) . . ? N2 C4 C3 109.12(10) . . ? O2 C32 C29 102.01(10) . . ? O2 C32 C34 106.92(12) . . ? O2 C32 C33 108.44(12) . . ? C34 C32 C29 113.83(12) . . ? C34 C32 C33 109.98(13) . . ? C33 C32 C29 114.93(12) . . ? C5 C10 C14 121.78(12) . . ? C9 C10 C5 117.65(13) . . ? C9 C10 C14 120.53(13) . . ? C6 C11 C12 111.17(13) . . ? C6 C11 C13 110.98(13) . . ? C12 C11 C13 110.86(14) . . ? C20 C21 C22 120.99(14) . . ? O1 C29 C32 102.39(10) . . ? O1 C29 C31 109.04(11) . . ? O1 C29 C30 106.31(11) . . ? C31 C29 C32 115.13(12) . . ? C31 C29 C30 109.69(13) . . ? C30 C29 C32 113.59(12) . . ? C10 C14 C15 111.98(14) . . ? C10 C14 C16 110.73(13) . . ? C15 C14 C16 110.74(16) . . ? C20 C19 C18 121.25(13) . . ? C8 C7 C6 121.30(14) . . ? C19 C20 C21 120.20(13) . . ? C7 C8 C9 120.21(13) . . ? C8 C9 C10 121.09(14) . . ? O1 B1 Cu1 129.85(11) . . ? O2 B1 Cu1 121.08(10) . . ? O2 B1 O1 108.32(11) . . ? C18 C23 C25 113.81(13) . . ? C18 C23 C24 109.53(13) . . ? C25 C23 C24 109.73(13) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 C1 1.9587(12) . ? Cu1 B1 2.0017(15) . ? O1 C29 1.4557(15) . ? O1 B1 1.3977(18) . ? O2 C32 1.4515(15) . ? O2 B1 1.3928(18) . ? N2 C1 1.3429(15) . ? N2 C17 1.4419(15) . ? N2 C4 1.4736(15) . ? N1 C1 1.3343(15) . ? N1 C5 1.4451(15) . ? N1 C2 1.4755(15) . ? C5 C6 1.3986(19) . ? C5 C10 1.4030(19) . ? C6 C11 1.514(2) . ? C6 C7 1.4004(19) . ? C17 C22 1.4004(18) . ? C17 C18 1.4063(18) . ? C22 C26 1.5202(18) . ? C22 C21 1.3926(19) . ? C3 C2 1.5143(19) . ? C3 C4 1.5101(19) . ? C18 C19 1.3948(19) . ? C18 C23 1.520(2) . ? C26 C27 1.536(2) . ? C26 C28 1.514(2) . ? C32 C29 1.5500(19) . ? C32 C34 1.519(2) . ? C32 C33 1.521(2) . ? C10 C14 1.515(2) . ? C10 C9 1.3973(19) . ? C11 C12 1.524(2) . ? C11 C13 1.526(2) . ? C21 C20 1.382(2) . ? C29 C31 1.516(2) . ? C29 C30 1.520(2) . ? C14 C15 1.528(2) . ? C14 C16 1.528(3) . ? C19 C20 1.381(2) . ? C7 C8 1.376(2) . ? C8 C9 1.380(2) . ? C23 C25 1.524(2) . ? C23 C24 1.530(2) . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.000 0.500 336.8 54.5 ? 2 0.000 0.500 0.000 336.8 54.5 ?