#------------------------------------------------------------------------------ #$Date: 2024-12-03 01:34:58 +0200 (Tue, 03 Dec 2024) $ #$Revision: 296184 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249657.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_7249657 loop_ _publ_author_name 'Zhao, Yan' 'Zhou, Xing' 'Liu, Zheng-Yu' 'Wang, Jiajun' 'Ding, Bo' 'Liu, Gui-Xi' 'Yang, En-Cui' _publ_section_title ; Tailoring the coordination microenvironment of Zn(II) in a light-responsive coordination polymer system for molecular sensing and photodegradation performance ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D4CE00952E _journal_year 2024 _chemical_formula_sum 'C24.5 H19 Cd N9 O5.5' _chemical_formula_weight 639.89 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2013 _audit_update_record ; 2021-01-04 deposited with the CCDC. 2024-12-02 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 128.062(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 28.303(4) _cell_length_b 11.5779(17) _cell_length_c 18.807(3) _cell_measurement_reflns_used 4668 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 28.30 _cell_measurement_theta_min 2.17 _cell_volume 4852.3(13) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'Bruker SHELXTL' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0384 _diffrn_reflns_av_unetI/netI 0.0393 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 15611 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.500 _diffrn_reflns_theta_min 1.828 _exptl_absorpt_coefficient_mu 0.961 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour YELLOW _exptl_crystal_density_diffrn 1.752 _exptl_crystal_density_meas ? _exptl_crystal_description BLOCK _exptl_crystal_F_000 2568 _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.210 _exptl_crystal_size_min 0.180 _exptl_transmission_factor_max 0.846 _exptl_transmission_factor_min 0.816 _refine_diff_density_max 0.532 _refine_diff_density_min -0.574 _refine_diff_density_rms 0.067 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 367 _refine_ls_number_reflns 5036 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.031 _refine_ls_R_factor_all 0.0407 _refine_ls_R_factor_gt 0.0288 _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^)+(0.0325P)^2^] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0638 _refine_ls_wR_factor_ref 0.0674 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4097 _reflns_number_total 5036 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00952e2.cif _cod_data_source_block n190114b _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. data item '_exptl_crystal_density_meas' value 'NONE' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_original_cell_volume 4852.2(12) _cod_original_sg_symbol_H-M 'C 2/c' _cod_original_formula_sum 'C24.50 H19 Cd N9 O5.50' _cod_database_code 7249657 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.816 _shelx_estimated_absorpt_t_max 0.846 _shelxl_version_number 2013-2 _shelx_res_file ; TITL N190114B in C2/c CELL 0.71073 28.3034 11.5779 18.8066 90.000 128.062 90.000 ZERR 8.00 0.0039 0.0017 0.0026 0.000 0.002 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H N O Cd UNIT 196 152 72 44 8 OMIT 0.00 53.00 L.S. 8 ACTA BOND $H CONF HTAB SIZE 0.22 0.21 0.18 FMAP 2 PLAN 20 FREE Cd1 C21 TEMP 23.000 WGHT 0.032500 FVAR 0.07172 CD1 5 0.100334 0.838330 0.104778 11.00000 0.03333 0.02737 = 0.03533 -0.00204 0.02802 -0.00002 O1 4 0.051250 0.829550 0.177020 11.00000 0.05243 0.03444 = 0.05268 0.00226 0.04349 0.00461 O2 4 0.057956 0.995185 0.126311 11.00000 0.05040 0.03888 = 0.05130 0.00719 0.04429 0.00699 O3 4 -0.001823 0.808586 -0.024554 11.00000 0.03543 0.03840 = 0.04633 0.00811 0.02672 0.00181 AFIX 3 H3A 2 -0.017825 0.873149 -0.049578 11.00000 -1.50000 H3B 2 -0.024940 0.774546 -0.016797 11.00000 -1.50000 AFIX 0 O4 4 0.020261 1.361272 0.215401 11.00000 0.09097 0.03510 = 0.08210 0.00416 0.06725 -0.00736 AFIX 3 H4 2 0.022493 1.430596 0.225999 10.50000 -1.50000 AFIX 0 O5 4 0.109877 0.681947 0.331215 11.00000 0.22068 0.04358 = 0.09422 0.00853 0.10680 0.02546 AFIX 3 H5A 2 0.137716 0.706443 0.384014 11.00000 -1.50000 H5B 2 0.100503 0.736767 0.294584 11.00000 -1.50000 AFIX 0 O6 4 1.013538 0.583037 0.235122 10.50000 0.13714 0.04110 = 0.15013 -0.00999 0.11461 -0.00378 AFIX 3 H6A 2 0.983217 0.555219 0.185515 10.50000 -1.50000 H6B 2 1.000027 0.635666 0.250021 10.50000 -1.50000 AFIX 0 N1 3 0.095890 0.632848 0.088670 11.00000 0.03310 0.02828 = 0.03527 0.00279 0.02637 0.00110 N2 3 0.121347 0.780086 0.006303 11.00000 0.02870 0.02635 = 0.03217 -0.00163 0.02437 -0.00092 N3 3 0.132954 0.999816 0.060516 11.00000 0.03530 0.02768 = 0.03739 -0.00205 0.02816 -0.00025 N4 3 0.231289 0.530321 -0.349640 11.00000 0.04498 0.04158 = 0.04469 -0.01241 0.03418 -0.00566 N5 3 0.267412 0.536928 -0.374491 11.00000 0.05044 0.04381 = 0.04488 -0.01071 0.03891 -0.00278 N6 3 0.315477 0.594707 -0.314476 11.00000 0.04553 0.04795 = 0.04169 -0.00435 0.03589 -0.00057 N7 3 0.312379 0.630350 -0.249022 11.00000 0.03494 0.04510 = 0.03199 -0.00423 0.02691 -0.00335 N8 3 0.067047 0.403650 0.035549 11.00000 0.04702 0.02698 = 0.05572 0.00204 0.03878 -0.00337 N9 3 0.161614 1.177775 -0.005344 11.00000 0.08174 0.02784 = 0.07445 -0.00243 0.06459 -0.00377 C1 1 0.077781 0.562564 0.123557 11.00000 0.04458 0.03951 = 0.04070 0.00516 0.03418 0.00102 AFIX 43 H1 2 0.074096 0.591058 0.166166 11.00000 -1.20000 AFIX 0 C2 1 0.064343 0.448137 0.097771 11.00000 0.04528 0.03541 = 0.05185 0.00936 0.03793 0.00017 AFIX 43 H2 2 0.053047 0.400898 0.124978 11.00000 -1.20000 AFIX 0 C3 1 0.084775 0.474475 0.000308 11.00000 0.04588 0.03148 = 0.05020 -0.00355 0.03804 -0.00286 AFIX 43 H3 2 0.086596 0.446321 -0.044266 11.00000 -1.20000 AFIX 0 C4 1 0.100655 0.588729 0.027469 11.00000 0.02687 0.02840 = 0.03225 0.00083 0.02240 0.00177 C5 1 0.122460 0.667139 -0.009230 11.00000 0.02704 0.02771 = 0.03113 -0.00150 0.02189 -0.00111 C6 1 0.144015 0.628073 -0.054322 11.00000 0.03549 0.02610 = 0.03913 -0.00604 0.02936 -0.00295 AFIX 43 H6 2 0.145356 0.549255 -0.062481 11.00000 -1.20000 AFIX 0 C7 1 0.163611 0.706454 -0.087333 11.00000 0.02908 0.02905 = 0.03041 -0.00361 0.02240 -0.00230 C8 1 0.160058 0.823327 -0.072785 11.00000 0.03613 0.02704 = 0.03693 0.00113 0.02963 -0.00077 AFIX 43 H8 2 0.171112 0.879161 -0.095580 11.00000 -1.20000 AFIX 0 C9 1 0.140191 0.856358 -0.024671 11.00000 0.02902 0.02565 = 0.02887 0.00219 0.02131 -0.00001 C10 1 0.141948 0.979021 -0.000276 11.00000 0.03110 0.02840 = 0.03379 0.00237 0.02531 0.00250 C11 1 0.154740 1.069819 -0.034209 11.00000 0.07748 0.03269 = 0.06246 -0.00090 0.05993 -0.00076 AFIX 43 H11 2 0.158648 1.054444 -0.078898 11.00000 -1.20000 AFIX 0 C12 1 0.156174 1.195626 0.058820 11.00000 0.05773 0.02709 = 0.05928 -0.00524 0.04405 -0.00205 AFIX 43 H12 2 0.163155 1.269202 0.083332 11.00000 -1.20000 AFIX 0 C13 1 0.140393 1.107861 0.090404 11.00000 0.04363 0.03120 = 0.04852 -0.00574 0.03596 0.00073 AFIX 43 H13 2 0.134872 1.124449 0.133221 11.00000 -1.20000 AFIX 0 C14 1 0.188453 0.671768 -0.134529 11.00000 0.02833 0.03100 = 0.03202 -0.00294 0.02314 -0.00121 C15 1 0.186407 0.559253 -0.161332 11.00000 0.04384 0.03168 = 0.05300 -0.01023 0.04007 -0.00991 AFIX 43 H15 2 0.168982 0.502094 -0.149557 11.00000 -1.20000 AFIX 0 C16 1 0.209942 0.530435 -0.205476 11.00000 0.04071 0.03015 = 0.05301 -0.01279 0.03646 -0.00709 AFIX 43 H16 2 0.207868 0.454402 -0.223158 11.00000 -1.20000 AFIX 0 C17 1 0.236553 0.613717 -0.223579 11.00000 0.02671 0.03430 = 0.03020 -0.00256 0.02099 0.00033 C18 1 0.240152 0.725746 -0.194702 11.00000 0.04492 0.02762 = 0.05169 -0.00069 0.04093 -0.00114 AFIX 43 H18 2 0.258468 0.782553 -0.205119 11.00000 -1.20000 AFIX 0 C19 1 0.216768 0.753881 -0.150545 11.00000 0.05279 0.02743 = 0.05506 -0.00557 0.04479 -0.00113 AFIX 43 H19 2 0.220045 0.829404 -0.131115 11.00000 -1.20000 AFIX 0 C20 1 0.260006 0.588758 -0.273095 11.00000 0.03045 0.02988 = 0.03465 0.00014 0.02486 0.00251 C21 1 0.045015 0.936672 0.168997 11.00000 0.03180 0.03664 = 0.03658 0.00332 0.02633 0.00261 C22 1 0.000000 0.940334 0.250000 10.50000 0.03817 0.02659 = 0.04066 0.00000 0.03106 0.00000 AFIX 43 H22 2 0.000002 0.860008 0.250001 10.50000 -1.20000 AFIX 0 C23 1 0.021638 1.000186 0.211104 11.00000 0.02999 0.03373 = 0.03330 -0.00128 0.02491 -0.00008 C24 1 0.021959 1.120286 0.212362 11.00000 0.03533 0.03343 = 0.03527 0.00199 0.02788 -0.00227 AFIX 43 H24 2 0.037110 1.160646 0.187616 11.00000 -1.20000 AFIX 0 C25 1 0.000000 1.180451 0.250000 10.50000 0.03222 0.02862 = 0.03129 0.00000 0.02253 0.00000 C26 1 0.000000 1.309036 0.250000 10.50000 0.05106 0.03067 = 0.04097 0.00000 0.02189 0.00000 HKLF 4 REM N190114B in C2/c REM R1 = 0.0288 for 4097 Fo > 4sig(Fo) and 0.0407 for all 5036 data REM 367 parameters refined using 0 restraints END WGHT 0.0325 0.0000 REM Instructions for potential hydrogen bonds EQIV $1 -x, -y+2, -z HTAB O3 O2_$1 EQIV $2 -x, -y+1, -z HTAB O3 N8_$2 EQIV $3 x-1, y+1, z HTAB O4 O6_$3 EQIV $4 -x+1, y+1, -z+1/2 HTAB O4 O6_$4 EQIV $5 x, -y+2, z+1/2 HTAB O5 N9_$5 HTAB O5 O1 EQIV $6 -x+1, y, -z+1/2 HTAB O6 O5_$6 EQIV $7 x, y-1, z HTAB C2 O4_$7 EQIV $8 -x+1/2, y+1/2, -z-1/2 HTAB C11 N6_$8 HTAB C13 O2 REM Highest difference peak 0.532, deepest hole -0.574, 1-sigma level 0.067 Q1 1 0.1208 0.7611 0.1281 11.00000 0.05 0.53 Q2 1 0.0784 0.7560 0.0810 11.00000 0.05 0.40 Q3 1 0.1242 0.9116 0.1316 11.00000 0.05 0.39 Q4 1 0.0827 0.7973 0.0483 11.00000 0.05 0.34 Q5 1 0.1079 0.8169 0.1597 11.00000 0.05 0.33 Q6 1 0.0851 0.9280 0.0906 11.00000 0.05 0.32 Q7 1 0.2383 0.7220 -0.1468 11.00000 0.05 0.31 Q8 1 0.1336 0.9825 0.0230 11.00000 0.05 0.31 Q9 1 0.0822 0.8635 0.0417 11.00000 0.05 0.30 Q10 1 0.1498 0.7615 -0.0969 11.00000 0.05 0.30 Q11 1 0.1311 0.9227 -0.0296 11.00000 0.05 0.29 Q12 1 0.0771 0.6879 0.0700 11.00000 0.05 0.28 Q13 1 0.1637 1.0127 0.0083 11.00000 0.05 0.27 Q14 1 0.1781 0.7611 -0.0581 11.00000 0.05 0.27 Q15 1 0.1570 0.8431 -0.2303 11.00000 0.05 0.27 Q16 1 0.1967 1.1592 0.0307 11.00000 0.05 0.26 Q17 1 0.0739 1.0398 0.1519 11.00000 0.05 0.26 Q18 1 0.0844 0.6187 0.0441 11.00000 0.05 0.26 Q19 1 0.1951 0.6418 0.4199 11.00000 0.05 0.26 Q20 1 0.1159 0.6692 0.1378 11.00000 0.05 0.26 ; _shelx_res_checksum 9461 _shelx_hkl_file ; 2 0 0 84.96 2.18 4 0 0 527.65 13.00 -4 0 0 519.55 13.23 4 0 0 543.54 13.17 6 0 0 57.74 1.68 -6 0 0 54.19 1.79 6 0 0 55.71 1.68 8 0 0 243.20 6.31 8 0 0 242.77 6.24 -8 0 0 241.54 6.44 -10 0 0 148.56 4.09 10 0 0 137.87 4.05 10 0 0 146.90 3.87 12 0 0 121.82 3.14 12 0 0 113.74 2.92 12 0 0 109.40 3.46 14 0 0 48.29 1.94 16 0 0 29.93 1.53 18 0 0 11.45 1.18 20 0 0 102.26 3.74 22 0 0 21.44 1.39 22 0 0 17.12 1.69 24 0 0 46.38 2.27 24 0 0 48.64 2.63 26 0 0 10.61 1.25 26 0 0 10.78 1.52 28 0 0 0.80 0.94 28 0 0 0.59 0.51 1 -1 0 221.27 5.62 -1 -1 0 225.76 5.70 1 1 0 230.87 5.75 -3 -1 0 48.89 1.31 3 1 0 48.91 1.30 -3 1 0 50.28 1.86 3 1 0 50.24 1.33 3 1 0 48.83 1.50 -5 -1 0 0.58 0.17 5 -1 0 0.38 0.14 5 1 0 0.54 0.09 -5 1 0 1.06 0.50 5 1 0 0.16 0.24 7 -1 0 271.82 7.17 -7 -1 0 298.01 7.13 -7 1 0 296.36 7.87 7 1 0 278.58 7.29 7 1 0 264.48 6.94 -9 -1 0 0.17 0.23 9 -1 0 0.20 0.16 9 1 0 0.35 0.28 -9 1 0 0.24 0.45 9 1 0 0.39 0.07 11 -1 0 5.66 0.56 11 -1 0 4.69 0.29 11 1 0 5.22 0.66 13 -1 0 16.19 0.93 13 -1 0 15.58 0.60 13 1 0 17.96 1.10 15 -1 0 25.31 1.30 15 -1 0 25.71 0.85 15 1 0 25.48 1.43 17 -1 0 -0.14 0.28 17 1 0 0.35 0.28 17 1 0 0.70 0.52 19 -1 0 18.34 1.30 19 1 0 18.04 1.65 19 1 0 15.30 1.10 21 -1 0 25.28 1.62 21 1 0 25.79 1.85 21 1 0 29.46 1.60 23 -1 0 -0.62 0.49 23 1 0 0.86 0.81 23 1 0 1.48 0.50 25 -1 0 15.17 1.67 25 -1 0 12.49 1.31 25 1 0 12.07 1.35 27 -1 0 0.13 0.71 27 -1 0 0.74 0.45 27 1 0 0.03 0.37 27 1 0 0.80 1.05 29 -1 0 1.47 1.07 29 -1 0 2.08 0.68 29 1 0 2.07 1.31 29 1 0 1.37 0.68 0 -2 0 -0.27 0.09 0 2 0 -0.43 0.26 -2 -2 0 0.24 0.11 2 -2 0 0.02 0.09 2 2 0 0.44 0.35 2 2 0 0.14 0.10 -4 -2 0 175.65 4.42 4 -2 0 167.34 4.45 4 2 0 172.81 4.25 4 2 0 172.30 4.76 6 -2 0 21.08 0.84 6 -2 0 21.19 0.77 -6 -2 0 20.70 0.74 6 2 0 20.11 1.14 -6 2 0 22.54 1.60 6 2 0 22.28 0.80 8 -2 0 105.90 2.90 -8 -2 0 107.45 2.92 8 -2 0 106.87 3.05 8 2 0 103.42 2.93 8 2 0 110.10 3.33 10 -2 0 146.93 3.86 10 -2 0 141.53 4.06 -10 -2 0 146.14 3.93 10 2 0 141.94 4.34 10 2 0 144.57 3.96 12 -2 0 13.57 0.62 12 -2 0 12.74 0.81 -12 -2 0 14.61 0.86 -12 -2 0 14.41 0.74 12 2 0 12.98 1.04 12 2 0 14.22 0.82 14 -2 0 58.12 2.18 14 -2 0 61.20 1.83 14 2 0 60.97 2.15 14 2 0 60.95 2.53 16 -2 0 18.51 0.77 16 -2 0 17.50 1.12 16 2 0 17.98 1.58 16 2 0 17.71 1.06 18 -2 0 29.75 1.57 18 2 0 31.08 1.54 18 2 0 31.49 1.98 20 -2 0 25.09 1.50 20 2 0 22.43 1.82 20 2 0 22.15 1.37 22 -2 0 0.33 0.43 22 2 0 0.50 0.36 22 2 0 1.51 0.87 24 -2 0 -0.77 0.44 24 2 0 0.66 0.43 24 2 0 -1.37 0.79 26 -2 0 -0.67 0.54 26 -2 0 -0.01 0.35 26 2 0 -0.42 0.93 26 2 0 0.67 0.46 28 -2 0 -0.79 0.60 28 -2 0 1.10 0.52 28 2 0 -0.56 0.42 28 2 0 -1.19 1.04 1 -3 0 287.47 7.31 -1 -3 0 281.25 7.29 1 3 0 288.38 7.90 3 -3 0 85.51 2.47 -3 -3 0 85.94 2.44 3 3 0 87.11 3.06 3 3 0 90.48 2.28 5 -3 0 148.13 3.87 -5 -3 0 145.43 3.82 5 3 0 136.32 4.37 5 3 0 139.21 3.63 -7 -3 0 59.81 1.78 7 -3 0 59.30 1.81 7 3 0 58.23 1.74 7 3 0 54.69 2.26 9 -3 0 99.65 2.97 9 -3 0 100.12 2.84 -9 -3 0 94.73 2.82 9 3 0 97.07 3.40 9 3 0 104.84 2.84 -11 -3 0 272.06 7.22 11 -3 0 277.02 7.18 11 -3 0 274.56 7.35 11 3 0 276.03 7.09 11 3 0 278.39 7.85 13 -3 0 2.56 0.44 13 -3 0 2.64 0.36 -13 -3 0 2.65 0.51 13 3 0 3.73 0.87 13 3 0 2.60 0.42 15 -3 0 122.43 3.47 15 -3 0 119.68 3.82 15 3 0 119.62 4.30 15 3 0 124.05 3.71 17 -3 0 9.18 0.60 17 -3 0 8.51 0.90 17 3 0 8.28 1.25 17 3 0 8.00 0.82 19 -3 0 97.54 3.45 19 3 0 87.52 3.84 19 3 0 100.45 3.34 21 -3 0 29.90 1.71 21 3 0 27.77 1.58 21 3 0 28.92 2.16 23 -3 0 1.42 0.65 23 3 0 0.28 1.01 23 3 0 1.42 0.54 25 -3 0 16.59 1.68 25 3 0 17.15 2.19 25 3 0 15.39 1.48 27 -3 0 -0.65 0.58 27 -3 0 0.38 0.37 27 3 0 -0.76 1.11 27 3 0 0.13 0.41 29 -3 0 7.76 1.37 29 -3 0 6.64 1.11 29 3 0 6.07 1.08 29 3 0 5.76 1.86 0 -4 0 366.87 9.44 0 4 0 370.09 10.21 2 -4 0 90.94 2.61 -2 -4 0 85.91 2.56 2 4 0 89.39 2.33 2 4 0 85.25 3.32 -4 -4 0 166.70 4.54 4 -4 0 170.06 4.59 4 4 0 165.77 5.31 4 4 0 170.00 4.25 6 -4 0 7.40 0.50 -6 -4 0 7.39 0.49 6 4 0 8.45 0.47 6 4 0 7.55 1.06 -8 -4 0 3.43 0.41 8 -4 0 3.27 0.40 8 4 0 4.21 0.97 8 4 0 3.93 0.41 -10 -4 0 144.36 4.04 10 -4 0 142.46 4.05 10 -4 0 146.70 4.18 10 4 0 142.88 3.92 10 4 0 140.26 4.83 12 -4 0 29.61 1.38 12 -4 0 29.27 1.23 -12 -4 0 29.92 1.30 12 4 0 33.11 1.32 12 4 0 34.53 2.11 14 -4 0 91.92 3.09 -14 -4 0 89.00 2.92 14 -4 0 92.96 2.84 14 4 0 92.71 2.92 14 4 0 94.10 3.76 16 -4 0 21.33 1.05 16 -4 0 24.90 1.34 16 4 0 20.78 1.97 16 4 0 22.23 1.20 18 -4 0 0.26 0.37 18 4 0 0.37 0.99 18 4 0 0.50 0.35 20 -4 0 39.95 2.02 20 4 0 47.56 2.83 20 4 0 40.98 1.92 22 -4 0 4.34 0.86 22 4 0 2.34 1.23 22 4 0 4.63 0.77 24 -4 0 25.98 1.74 24 4 0 24.60 2.68 24 4 0 26.79 1.66 26 -4 0 4.64 1.00 26 4 0 6.19 1.69 26 4 0 3.09 0.75 28 -4 0 2.77 0.75 28 -4 0 1.31 0.77 28 4 0 1.67 0.67 28 4 0 1.19 1.66 -1 -5 0 321.74 8.39 1 -5 0 328.44 8.43 1 5 0 310.00 9.34 3 -5 0 32.80 1.30 -3 -5 0 34.08 1.29 3 5 0 32.41 1.09 3 5 0 29.75 2.01 -5 -5 0 110.02 3.29 5 -5 0 114.03 3.35 5 5 0 114.14 3.04 5 5 0 114.46 4.26 -7 -5 0 2.15 0.36 7 -5 0 2.25 0.36 7 5 0 1.79 0.88 7 5 0 2.09 0.32 9 -5 0 15.26 0.84 -9 -5 0 14.95 0.84 9 5 0 11.78 1.51 9 5 0 15.86 0.79 -11 -5 0 2.04 0.41 11 -5 0 3.17 0.46 11 5 0 2.55 0.40 11 5 0 1.03 0.93 13 -5 0 4.78 0.65 -13 -5 0 4.36 0.64 13 -5 0 4.65 0.57 13 5 0 4.69 0.58 13 5 0 3.94 1.16 15 -5 0 2.56 0.44 15 -5 0 3.25 0.58 15 5 0 2.53 1.21 15 5 0 3.32 0.53 17 -5 0 -0.06 0.24 17 -5 0 -0.06 0.30 17 5 0 -0.36 0.21 17 5 0 -1.44 0.96 19 -5 0 29.73 1.66 19 5 0 28.02 2.65 19 5 0 26.44 1.47 21 -5 0 3.39 0.74 21 5 0 3.48 0.69 21 5 0 2.23 1.22 23 -5 0 1.28 0.60 23 5 0 2.00 0.61 23 5 0 0.47 1.10 25 -5 0 6.55 1.12 25 5 0 5.28 0.90 25 5 0 5.87 1.74 27 -5 0 -0.25 0.53 27 5 0 0.17 0.52 27 5 0 0.30 1.55 0 -6 0 603.20 15.42 -2 -6 0 98.11 3.11 2 -6 0 104.93 3.16 2 6 0 102.09 4.23 4 -6 0 277.28 7.48 -4 -6 0 279.58 7.45 4 6 0 275.48 6.88 4 6 0 274.49 8.65 6 -6 0 29.63 1.29 -6 -6 0 26.61 1.21 6 6 0 26.83 1.08 6 6 0 26.81 2.13 -8 -6 0 47.06 1.79 8 -6 0 49.05 1.84 8 6 0 47.20 2.82 8 6 0 45.07 1.58 -10 -6 0 138.31 4.14 10 -6 0 136.41 4.16 10 6 0 141.35 3.86 10 6 0 138.44 5.39 12 -6 0 3.16 0.50 -12 -6 0 2.99 0.54 12 6 0 1.85 1.13 12 6 0 1.50 0.37 -14 -6 0 42.61 1.86 14 -6 0 41.54 1.90 14 -6 0 39.45 1.74 14 6 0 50.81 3.19 14 6 0 42.70 1.71 16 -6 0 50.09 2.20 16 -6 0 47.67 1.97 16 6 0 49.06 1.96 16 6 0 45.57 3.09 18 -6 0 10.01 0.98 18 -6 0 12.31 1.25 18 6 0 10.76 1.99 18 6 0 10.22 0.98 20 -6 0 53.78 2.50 20 6 0 50.75 3.57 20 6 0 55.50 2.29 22 -6 0 2.81 0.70 22 6 0 4.62 0.80 22 6 0 5.27 1.72 24 -6 0 15.31 1.63 24 6 0 13.75 2.42 24 6 0 13.10 1.36 26 -6 0 14.99 1.72 26 6 0 12.24 1.38 26 6 0 9.12 2.30 1 -7 0 118.81 3.72 -1 -7 0 121.70 3.72 3 -7 0 9.84 0.77 -3 -7 0 13.00 0.84 3 7 0 11.83 1.75 -5 -7 0 101.65 3.23 5 -7 0 103.65 3.28 5 7 0 94.97 2.80 5 7 0 101.12 4.52 -7 -7 0 24.32 1.24 7 -7 0 23.80 1.24 7 7 0 25.42 2.61 7 7 0 24.38 1.09 9 -7 0 7.41 0.80 -9 -7 0 6.85 0.78 9 7 0 6.93 0.67 9 7 0 7.26 1.63 11 -7 0 28.89 1.44 -11 -7 0 29.14 1.47 11 7 0 28.82 2.77 11 7 0 30.20 1.33 -13 -7 0 4.56 0.73 13 -7 0 4.44 0.67 13 7 0 3.96 1.56 13 7 0 4.65 0.60 15 -7 0 17.99 1.24 15 -7 0 14.75 1.07 15 7 0 20.70 2.54 15 7 0 17.88 1.10 17 -7 0 1.58 0.49 17 -7 0 3.21 0.66 17 7 0 2.33 0.57 17 7 0 0.80 1.22 19 -7 0 5.03 0.89 19 7 0 8.84 1.92 19 7 0 5.00 0.79 21 -7 0 6.44 1.02 21 7 0 6.33 0.88 21 7 0 6.64 2.05 23 -7 0 5.39 0.96 23 7 0 4.22 0.86 23 7 0 7.03 2.06 25 -7 0 29.50 2.06 25 7 0 30.27 3.74 25 7 0 25.76 1.81 0 -8 0 31.30 1.51 -2 -8 0 6.39 0.76 2 -8 0 5.78 0.74 2 8 0 2.78 1.40 -4 -8 0 9.66 0.95 4 -8 0 9.21 0.91 4 8 0 7.89 1.66 6 -8 0 0.23 0.25 -6 -8 0 0.44 0.33 6 8 0 0.10 1.13 8 -8 0 3.12 0.59 -8 -8 0 3.10 0.58 8 8 0 2.21 0.50 8 8 0 1.17 1.27 -10 -8 0 12.88 1.02 10 -8 0 13.20 0.99 10 8 0 10.88 2.01 10 8 0 12.69 0.89 12 -8 0 22.31 1.34 -12 -8 0 22.08 1.38 12 8 0 23.75 1.23 12 8 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8 20 2.72 2.79 -22 -8 20 1.68 1.78 -22 8 20 3.25 2.61 -20 -8 20 0.98 1.64 -20 8 20 2.27 2.56 -18 -8 20 6.43 2.40 -18 8 20 6.87 3.25 -16 -8 20 -2.25 1.50 -16 8 20 1.73 2.49 -14 -8 20 -0.46 1.41 -14 8 20 -1.03 1.97 -12 -8 20 -0.25 1.35 -12 8 20 0.68 2.42 -10 -8 20 1.04 1.80 -10 8 20 -1.59 2.24 -10 8 20 1.56 1.78 -23 -9 20 1.79 1.78 -23 9 20 0.32 2.44 -21 -9 20 31.47 4.10 -21 9 20 29.26 5.73 -19 -9 20 1.15 1.87 -19 9 20 4.54 3.04 -17 -9 20 32.48 4.22 -17 9 20 32.28 5.88 -15 -9 20 16.67 3.09 -15 9 20 17.83 4.27 -34 0 21 -2.66 1.24 34 0 -21 -0.59 0.84 -32 0 21 1.06 1.83 32 0 -21 1.49 0.93 30 0 -21 -0.18 0.68 -30 0 21 0.96 1.72 -28 0 21 0.39 1.56 -26 0 21 1.13 1.67 -24 0 21 -0.30 1.26 -22 0 21 -0.80 1.30 -20 0 21 1.15 1.51 -18 0 21 0.55 1.61 -16 0 21 0.26 1.30 -14 0 21 0.50 1.57 -12 0 21 -0.61 1.26 -10 0 21 0.66 1.59 -8 0 21 -0.96 0.88 -8 0 21 2.65 1.95 -6 0 21 -0.39 1.02 -4 0 21 -1.83 0.97 35 -1 -21 34.88 2.43 -35 -1 21 29.83 4.67 -35 1 21 39.74 5.53 35 1 -21 34.42 2.41 33 -1 -21 21.09 1.94 -33 -1 21 26.54 4.27 33 1 -21 27.67 2.08 -33 1 21 22.91 4.28 -31 -1 21 39.10 5.08 31 -1 -21 44.10 2.50 31 1 -21 42.25 2.53 -31 1 21 48.46 5.93 -29 -1 21 49.28 5.49 -29 1 21 40.41 5.28 -27 -1 21 0.22 1.63 -27 1 21 -0.02 1.51 -25 -1 21 32.89 4.46 -25 1 21 29.50 4.40 -23 -1 21 23.80 3.74 -23 1 21 15.46 3.29 -21 -1 21 6.48 2.21 -21 1 21 4.64 2.25 -19 -1 21 19.10 3.25 -19 1 21 17.12 3.37 -17 -1 21 0.22 1.52 -17 1 21 -0.18 1.25 -15 -1 21 27.34 3.84 -15 1 21 24.49 3.95 -13 -1 21 17.59 3.20 -13 1 21 23.50 3.67 -11 -1 21 7.75 2.27 -11 1 21 6.85 2.26 -9 -1 21 6.81 2.16 -9 1 21 7.88 2.53 -7 -1 21 0.17 0.84 -7 1 21 1.52 1.15 -5 -1 21 8.75 1.70 -5 1 21 12.70 2.11 34 -2 -21 37.29 2.41 -34 -2 21 37.45 4.91 34 2 -21 41.02 2.61 -34 2 21 39.57 5.83 -32 -2 21 1.04 1.72 32 -2 -21 0.66 0.81 -32 2 21 0.07 1.61 32 2 -21 -0.09 0.81 30 -2 -21 39.85 2.31 -30 -2 21 38.25 4.75 -30 2 21 41.30 5.51 -28 -2 21 37.64 4.79 -28 2 21 25.64 4.40 -26 -2 21 14.90 3.04 -26 2 21 12.09 3.08 -24 -2 21 26.62 3.92 -24 2 21 25.49 4.20 -22 -2 21 3.18 1.84 -22 2 21 0.79 1.78 -20 -2 21 29.78 3.94 -20 2 21 37.64 4.97 -18 -2 21 3.93 1.74 -18 2 21 4.84 2.27 -16 -2 21 14.92 2.83 -16 2 21 11.90 2.94 -14 -2 21 34.72 4.21 -14 2 21 32.23 4.35 -12 -2 21 2.31 1.77 -12 2 21 2.13 1.87 -10 -2 21 45.05 4.82 -10 2 21 41.80 5.13 -8 -2 21 26.06 3.62 -8 2 21 15.43 2.28 -6 -2 21 8.25 1.48 -6 2 21 4.39 1.62 -4 -2 21 27.83 2.61 -4 2 21 27.41 2.98 -33 -3 21 0.85 2.14 -33 3 21 1.24 2.14 33 3 -21 -1.19 0.74 -31 -3 21 1.05 1.59 -31 3 21 2.08 2.36 -29 -3 21 9.15 2.68 -29 3 21 8.39 2.84 -27 -3 21 1.17 1.94 -27 3 21 1.06 1.74 -25 -3 21 1.46 1.58 -25 3 21 0.45 1.62 -23 -3 21 1.95 1.66 -23 3 21 0.99 1.82 -21 -3 21 0.05 1.32 -21 3 21 1.56 1.77 -19 -3 21 0.32 1.45 -19 3 21 0.51 1.59 -17 -3 21 0.84 1.48 -17 3 21 1.19 1.77 -15 -3 21 -0.64 1.32 -15 3 21 0.33 1.70 -13 -3 21 -0.28 1.52 -13 3 21 2.87 1.96 -11 -3 21 0.72 1.34 -11 3 21 0.52 1.75 -9 -3 21 -0.08 1.38 -9 3 21 -0.52 1.18 -9 3 21 1.68 1.89 -7 -3 21 -1.59 0.57 -7 3 21 0.59 1.35 -5 -3 21 -0.09 0.83 -5 3 21 -0.32 1.45 -32 -4 21 -0.76 1.78 -32 4 21 0.26 2.28 -30 -4 21 15.49 3.14 -30 4 21 21.10 4.26 -28 -4 21 0.13 1.54 -28 4 21 -0.40 2.19 -26 -4 21 10.85 2.73 -26 4 21 10.17 3.13 -24 -4 21 41.98 4.77 -24 4 21 43.11 5.73 -22 -4 21 -0.02 1.39 -22 4 21 2.61 1.93 -20 -4 21 25.25 3.62 -20 4 21 16.44 3.82 -18 -4 21 8.66 2.33 -18 4 21 12.15 3.33 -16 -4 21 11.25 2.69 -16 4 21 10.23 3.11 -14 -4 21 14.57 2.91 -14 4 21 10.64 2.92 -12 -4 21 0.09 1.48 -12 4 21 -0.52 1.80 -10 -4 21 8.41 2.24 -10 4 21 6.04 2.56 -8 -4 21 5.06 2.11 -8 4 21 6.31 1.79 -6 -4 21 6.79 1.33 -6 4 21 3.47 1.86 -31 -5 21 8.39 2.66 -31 5 21 14.11 3.97 -29 -5 21 35.02 4.56 -29 5 21 35.59 5.73 -27 -5 21 0.46 1.67 -27 5 21 3.75 2.25 -25 -5 21 27.39 3.88 -25 5 21 31.50 5.44 -23 -5 21 29.24 4.00 -23 5 21 38.60 5.77 -21 -5 21 18.25 3.19 -21 5 21 22.17 4.38 -19 -5 21 21.89 3.46 -19 5 21 11.86 3.32 -17 -5 21 -0.20 1.25 -17 5 21 -1.17 1.79 -15 -5 21 30.99 3.99 -15 5 21 29.81 4.78 -13 -5 21 13.46 2.70 -13 5 21 12.46 3.63 -11 -5 21 2.59 1.72 -11 5 21 4.75 2.45 -9 -5 21 22.69 3.54 -9 5 21 30.09 3.35 -7 -5 21 3.72 1.87 -7 5 21 0.23 1.62 -30 -6 21 2.95 1.82 -30 6 21 10.67 3.79 -28 -6 21 3.40 2.02 -28 6 21 2.67 2.64 -26 -6 21 2.68 2.26 -26 6 21 10.15 3.54 -24 -6 21 1.58 1.75 -24 6 21 1.01 1.99 -22 -6 21 1.69 1.78 -22 6 21 2.84 2.45 -20 -6 21 3.49 1.96 -20 6 21 2.48 2.15 -18 -6 21 -1.19 1.51 -18 6 21 2.48 2.33 -16 -6 21 1.44 1.67 -16 6 21 2.25 2.13 -14 -6 21 0.73 1.63 -14 6 21 0.48 1.77 -12 -6 21 -0.35 1.28 -12 6 21 3.43 2.64 -10 -6 21 0.78 1.54 -27 -7 21 1.58 1.92 -27 7 21 -1.43 2.08 -25 -7 21 13.41 2.98 -25 7 21 18.86 4.49 -23 -7 21 12.61 2.93 -23 7 21 9.76 3.44 -21 -7 21 11.27 2.78 -21 7 21 7.57 3.28 -19 -7 21 22.95 3.65 -19 7 21 23.09 4.91 -17 -7 21 7.37 2.53 -17 7 21 2.56 2.76 -15 -7 21 6.52 2.17 -15 7 21 6.85 3.36 -13 -7 21 4.48 2.14 -13 7 21 7.13 3.15 -11 -7 21 9.67 2.52 -11 7 21 8.41 3.26 -24 -8 21 22.69 3.66 -24 8 21 23.76 5.23 -22 -8 21 2.33 2.00 -22 8 21 2.14 2.64 -20 -8 21 26.74 3.91 -20 8 21 30.02 5.51 -18 -8 21 6.36 2.50 -18 8 21 5.37 3.05 -16 -8 21 10.05 2.59 -16 8 21 11.34 3.97 34 0 -22 52.27 2.87 -34 0 22 54.33 6.43 32 0 -22 57.36 2.97 -32 0 22 65.56 7.04 -30 0 22 15.53 3.41 -28 0 22 81.60 6.35 -26 0 22 3.46 2.10 -24 0 22 12.89 3.06 -22 0 22 41.27 4.97 -20 0 22 11.34 2.87 -18 0 22 53.54 5.51 -16 0 22 8.18 2.56 -14 0 22 18.11 3.41 -12 0 22 11.92 2.79 -10 0 22 12.57 3.01 33 -1 -22 26.88 2.04 -33 -1 22 25.33 4.43 -33 1 22 25.21 4.62 33 1 -22 26.57 2.32 -31 -1 22 1.61 1.81 -31 1 22 1.35 2.00 -29 -1 22 3.41 2.00 -29 1 22 2.19 2.10 -27 -1 22 3.87 1.95 -27 1 22 9.89 2.92 -25 -1 22 -1.12 1.24 -25 1 22 0.36 1.57 -23 -1 22 5.29 2.37 -23 1 22 3.50 2.13 -21 -1 22 3.27 1.82 -21 1 22 0.55 1.70 -19 -1 22 8.88 2.63 -19 1 22 10.15 2.79 -17 -1 22 8.80 2.56 -17 1 22 4.71 2.11 -15 -1 22 6.07 2.22 -15 1 22 6.90 2.43 -13 -1 22 6.54 2.42 -13 1 22 4.36 2.14 -11 -1 22 2.15 1.91 -11 1 22 0.22 1.70 -7 1 22 8.50 1.88 -34 -2 22 -0.68 1.61 34 -2 -22 -1.88 0.71 34 2 -22 -0.50 0.91 -34 2 22 0.73 1.93 32 -2 -22 5.03 1.15 -32 -2 22 0.92 1.90 -32 2 22 9.77 3.26 -30 -2 22 3.72 2.14 -30 2 22 5.27 2.64 -28 -2 22 14.91 3.30 -28 2 22 12.96 3.31 -26 -2 22 3.71 1.84 -26 2 22 5.43 2.45 -24 -2 22 10.33 2.72 -24 2 22 8.21 2.79 -22 -2 22 0.77 1.56 -22 2 22 0.26 1.69 -20 -2 22 0.37 1.56 -20 2 22 1.79 1.64 -18 -2 22 9.69 2.51 -18 2 22 14.18 3.18 -16 -2 22 -0.55 1.56 -16 2 22 0.65 1.41 -14 -2 22 1.34 1.63 -14 2 22 0.06 1.71 -12 -2 22 7.20 2.42 -12 2 22 4.26 2.45 -10 -2 22 3.38 1.90 -10 2 22 0.35 1.65 -33 -3 22 28.85 4.51 -33 3 22 32.78 5.53 -31 -3 22 1.90 1.74 -31 3 22 5.04 2.80 -29 -3 22 38.50 4.80 -29 3 22 50.97 6.45 -27 -3 22 53.43 5.51 -27 3 22 54.72 6.50 -25 -3 22 3.46 2.15 -25 3 22 2.08 1.91 -23 -3 22 67.74 5.34 -23 3 22 59.82 6.64 -21 -3 22 0.16 1.54 -21 3 22 0.67 1.84 -19 -3 22 19.28 3.35 -19 3 22 19.93 3.92 -17 -3 22 26.32 3.88 -17 3 22 21.61 4.07 -15 -3 22 2.83 1.75 -15 3 22 4.52 2.32 -13 -3 22 18.05 3.28 -13 3 22 21.07 4.04 -11 -3 22 0.85 1.76 -11 3 22 2.67 2.07 -9 -3 22 9.01 2.50 -32 -4 22 3.88 2.30 -32 4 22 6.64 3.38 -30 -4 22 1.83 1.97 -30 4 22 -0.21 2.27 -28 -4 22 17.50 3.46 -28 4 22 19.00 4.23 -26 -4 22 2.38 1.78 -26 4 22 9.30 3.33 -24 -4 22 7.57 2.54 -24 4 22 5.73 2.67 -22 -4 22 25.77 3.88 -22 4 22 17.41 3.93 -20 -4 22 1.13 1.65 -20 4 22 1.66 2.00 -18 -4 22 21.09 3.61 -18 4 22 17.74 3.73 -16 -4 22 1.70 1.90 -16 4 22 6.02 2.47 -14 -4 22 4.47 2.06 -14 4 22 4.81 2.39 -12 -4 22 8.56 2.44 -12 4 22 2.47 2.24 -10 -4 22 4.43 1.97 -29 -5 22 5.09 2.40 -29 5 22 3.01 2.76 -27 -5 22 4.83 2.08 -27 5 22 -3.10 1.76 -25 -5 22 1.05 1.76 -25 5 22 1.24 2.40 -23 -5 22 0.95 1.64 -23 5 22 1.22 2.40 -21 -5 22 2.03 2.00 -21 5 22 2.17 2.44 -19 -5 22 5.48 2.25 -19 5 22 4.60 2.56 -17 -5 22 2.40 1.85 -17 5 22 0.52 1.89 -15 -5 22 -0.42 1.37 -15 5 22 1.05 2.25 -13 -5 22 2.46 2.00 -13 5 22 3.89 2.36 -11 -5 22 1.18 1.59 -28 -6 22 32.90 4.49 -28 6 22 37.81 6.14 -26 -6 22 11.38 2.84 -26 6 22 13.89 4.05 -24 -6 22 25.73 3.96 -24 6 22 24.06 4.96 -22 -6 22 23.68 3.79 -22 6 22 27.92 5.04 -20 -6 22 4.48 2.11 -20 6 22 7.60 3.35 -18 -6 22 27.51 3.88 -18 6 22 33.64 5.57 -16 -6 22 5.21 2.05 -16 6 22 6.17 2.72 -14 -6 22 14.00 2.84 -14 6 22 14.11 3.67 -25 -7 22 10.18 2.88 -25 7 22 13.57 4.30 -23 -7 22 24.41 3.87 -23 7 22 26.16 5.14 -21 -7 22 1.95 1.94 -21 7 22 3.88 2.96 -19 -7 22 0.28 1.74 -19 7 22 1.86 2.49 -17 -7 22 5.65 2.25 -17 7 22 3.13 2.82 -32 0 23 -1.48 1.85 -30 0 23 4.73 2.60 -28 0 23 -0.22 1.69 -26 0 23 -0.03 1.55 -24 0 23 -0.47 1.43 -22 0 23 2.15 1.73 -20 0 23 1.86 1.75 -18 0 23 3.14 1.65 -16 0 23 0.66 1.70 -14 0 23 2.44 1.76 -12 0 23 1.46 2.01 -33 -1 23 9.11 2.97 -33 1 23 5.57 2.79 -31 -1 23 39.24 5.36 -31 1 23 31.91 5.27 -29 -1 23 5.00 2.45 -29 1 23 0.10 1.81 -27 -1 23 79.11 6.30 -27 1 23 77.47 7.59 -25 -1 23 15.54 3.46 -25 1 23 12.17 3.18 -23 -1 23 18.35 3.70 -23 1 23 12.49 3.22 -21 -1 23 25.11 4.21 -21 1 23 20.58 3.92 -19 -1 23 4.84 2.33 -19 1 23 0.54 1.63 -17 -1 23 9.81 2.97 -17 1 23 10.81 2.99 -15 -1 23 0.36 1.87 -15 1 23 0.85 1.76 -13 -1 23 5.23 2.32 -13 1 23 7.61 2.56 -11 -1 23 20.32 3.70 -11 1 23 18.40 3.70 -32 -2 23 26.72 4.38 -32 2 23 36.10 5.48 -30 -2 23 9.28 2.94 -30 2 23 7.07 2.93 -28 -2 23 19.56 3.81 -28 2 23 27.93 4.76 -26 -2 23 36.55 4.90 -26 2 23 37.30 5.42 -24 -2 23 2.77 1.89 -24 2 23 1.34 2.23 -22 -2 23 31.87 4.44 -22 2 23 32.94 4.93 -20 -2 23 1.31 1.82 -20 2 23 -0.02 1.70 -18 -2 23 4.88 2.27 -18 2 23 14.45 3.39 -16 -2 23 14.14 3.04 -16 2 23 15.56 3.73 -14 -2 23 1.50 1.69 -14 2 23 3.28 2.25 -12 -2 23 21.42 3.55 -12 2 23 14.14 3.56 -31 -3 23 -2.25 1.44 -31 3 23 0.69 2.33 -29 -3 23 3.47 2.18 -29 3 23 2.13 2.37 -27 -3 23 0.83 1.65 -27 3 23 3.98 2.46 -25 -3 23 5.67 2.45 -25 3 23 6.59 2.99 -23 -3 23 1.48 1.80 -23 3 23 1.74 1.84 -21 -3 23 -0.42 1.41 -21 3 23 -0.32 1.90 -19 -3 23 2.58 1.90 -17 -3 23 -1.37 1.38 -17 3 23 -0.78 1.52 -15 -3 23 0.82 1.60 -15 3 23 1.54 2.09 -13 -3 23 2.96 1.84 -13 3 23 -0.34 1.78 -30 -4 23 5.03 2.32 -30 4 23 1.35 2.46 -28 -4 23 12.91 3.15 -28 4 23 12.75 3.94 -26 -4 23 12.10 3.02 -26 4 23 19.28 4.39 -24 -4 23 9.45 2.73 -24 4 23 6.46 2.87 -22 -4 23 25.33 4.05 -22 4 23 26.19 4.68 -20 -4 23 11.76 2.93 -20 4 23 14.01 3.80 -18 -4 23 12.05 2.80 -18 4 23 5.22 2.79 -16 -4 23 11.61 2.91 -16 4 23 9.27 3.13 -14 -4 23 0.34 1.65 -14 4 23 -0.27 1.94 -27 -5 23 44.89 5.35 -27 5 23 50.67 7.10 -25 -5 23 11.45 2.89 -25 5 23 13.09 4.08 -23 -5 23 8.37 2.72 -23 5 23 11.28 3.45 -21 -5 23 21.64 3.72 -21 5 23 21.74 4.56 -19 -5 23 -0.76 1.56 -19 5 23 -0.10 1.96 -17 -5 23 17.06 3.21 -15 -5 23 4.87 2.21 -15 5 23 6.10 2.85 -22 -6 23 4.32 2.32 -22 6 23 8.17 3.33 -20 -6 23 -0.07 1.56 -20 6 23 -0.03 2.11 -30 0 24 95.15 7.40 -28 0 24 13.80 3.46 -26 0 24 38.78 5.23 -24 0 24 42.58 5.47 -22 0 24 13.25 3.30 -20 0 24 27.17 4.30 -18 0 24 6.22 2.53 -16 0 24 27.49 4.52 -14 0 24 17.07 3.76 -29 -1 24 16.28 3.58 -27 -1 24 1.87 2.24 -27 1 24 3.23 2.26 -25 -1 24 3.23 2.03 -25 1 24 8.66 2.90 -23 -1 24 -0.41 1.56 -23 1 24 0.85 2.14 -21 -1 24 2.47 1.91 -21 1 24 3.37 2.30 -19 -1 24 3.32 2.26 -19 1 24 6.23 2.73 -17 -1 24 2.80 2.04 -17 1 24 3.50 2.38 -15 -1 24 2.68 2.06 -15 1 24 4.44 2.49 -28 -2 24 1.41 2.11 -28 2 24 2.34 2.05 -26 -2 24 12.74 3.43 -26 2 24 20.56 4.31 -24 -2 24 6.01 2.46 -24 2 24 8.09 3.05 -22 -2 24 2.44 1.82 -22 2 24 1.11 2.33 -20 -2 24 13.68 3.15 -20 2 24 9.58 3.28 -18 -2 24 1.71 1.74 -18 2 24 -0.78 1.97 -16 -2 24 4.37 2.22 -16 2 24 7.21 2.75 -27 -3 24 12.54 3.20 -27 3 24 8.75 3.39 -25 -3 24 48.85 5.63 -25 3 24 55.97 7.03 -23 -3 24 5.48 2.51 -23 3 24 8.56 3.06 -21 -3 24 27.46 4.29 -21 3 24 28.84 4.96 -19 -3 24 25.30 4.15 -19 3 24 29.31 4.96 -17 -3 24 0.99 1.79 -17 3 24 3.62 2.28 -26 -4 24 11.98 3.18 -26 4 24 7.64 3.11 -24 -4 24 15.93 3.54 -24 4 24 13.71 3.94 -22 -4 24 5.96 2.30 -22 4 24 2.13 2.38 -20 -4 24 14.66 3.16 -20 4 24 12.22 3.67 -24 0 25 -0.65 1.82 -22 0 25 -1.25 1.88 -23 -1 25 33.72 4.88 -23 1 25 33.66 5.34 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 68767 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.10033(2) 0.83833(2) 0.10478(2) 0.02746(7) Uani 1 1 d . . . . . O1 O 0.05125(8) 0.82955(15) 0.17702(13) 0.0392(4) Uani 1 1 d . . . . . O2 O 0.05796(7) 0.99519(15) 0.12631(12) 0.0383(4) Uani 1 1 d . . . . . O3 O -0.00182(7) 0.80859(15) -0.02455(12) 0.0390(4) Uani 1 1 d . . . . . H3A H -0.0178 0.8731 -0.0496 0.059 Uiso 1 1 d R U . . . H3B H -0.0249 0.7745 -0.0168 0.059 Uiso 1 1 d R U . . . O4 O 0.02026(10) 1.36127(18) 0.21540(16) 0.0602(6) Uani 1 1 d . . . . . H4 H 0.0225 1.4306 0.2260 0.090 Uiso 0.5 1 d R U P . . O5 O 0.10988(16) 0.6819(2) 0.3312(2) 0.1130(12) Uani 1 1 d . . . . . H5A H 0.1377 0.7064 0.3840 0.170 Uiso 1 1 d R U . . . H5B H 0.1005 0.7368 0.2946 0.170 Uiso 1 1 d R U . . . O6 O 1.0135(3) 0.5830(4) 0.2351(4) 0.0922(18) Uani 0.5 1 d . . P . . H6A H 0.9832 0.5552 0.1855 0.138 Uiso 0.5 1 d R U P . . H6B H 1.0000 0.6357 0.2500 0.138 Uiso 1 2 d R U P . . N1 N 0.09589(8) 0.63285(17) 0.08867(13) 0.0287(5) Uani 1 1 d . . . . . N2 N 0.12135(7) 0.78009(17) 0.00630(13) 0.0254(4) Uani 1 1 d . . . . . N3 N 0.13295(8) 0.99982(17) 0.06052(13) 0.0296(5) Uani 1 1 d . . . . . N4 N 0.23129(9) 0.53032(19) -0.34964(15) 0.0394(5) Uani 1 1 d . . . . . N5 N 0.26741(9) 0.5369(2) -0.37449(15) 0.0401(5) Uani 1 1 d . . . . . N6 N 0.31548(9) 0.5947(2) -0.31448(15) 0.0391(5) Uani 1 1 d . . . . . N7 N 0.31238(8) 0.63035(19) -0.24902(14) 0.0332(5) Uani 1 1 d . . . . . N8 N 0.06705(9) 0.40365(18) 0.03555(15) 0.0385(5) Uani 1 1 d . . . . . N9 N 0.16161(12) 1.17777(19) -0.00534(19) 0.0504(6) Uani 1 1 d . . . . . C1 C 0.07778(10) 0.5626(2) 0.12356(18) 0.0364(6) Uani 1 1 d . . . . . H1 H 0.0741 0.5911 0.1662 0.044 Uiso 1 1 calc R U . . . C2 C 0.06434(11) 0.4481(2) 0.09777(19) 0.0389(6) Uani 1 1 d . . . . . H2 H 0.0530 0.4009 0.1250 0.047 Uiso 1 1 calc R U . . . C3 C 0.08477(10) 0.4745(2) 0.00031(18) 0.0369(6) Uani 1 1 d . . . . . H3 H 0.0866 0.4463 -0.0443 0.044 Uiso 1 1 calc R U . . . C4 C 0.10065(9) 0.5887(2) 0.02747(16) 0.0264(5) Uani 1 1 d . . . . . C5 C 0.12246(9) 0.66714(19) -0.00923(16) 0.0260(5) Uani 1 1 d . . . . . C6 C 0.14401(10) 0.6281(2) -0.05432(16) 0.0294(5) Uani 1 1 d . . . . . H6 H 0.1454 0.5493 -0.0625 0.035 Uiso 1 1 calc R U . . . C7 C 0.16361(9) 0.7065(2) -0.08733(16) 0.0268(5) Uani 1 1 d . . . . . C8 C 0.16006(10) 0.8233(2) -0.07279(17) 0.0287(5) Uani 1 1 d . . . . . H8 H 0.1711 0.8792 -0.0956 0.034 Uiso 1 1 calc R U . . . C9 C 0.14019(9) 0.85636(19) -0.02467(16) 0.0256(5) Uani 1 1 d . . . . . C10 C 0.14195(9) 0.9790(2) -0.00028(16) 0.0276(5) Uani 1 1 d . . . . . C11 C 0.15474(13) 1.0698(2) -0.0342(2) 0.0464(7) Uani 1 1 d . . . . . H11 H 0.1586 1.0544 -0.0789 0.056 Uiso 1 1 calc R U . . . C12 C 0.15617(12) 1.1956(2) 0.0588(2) 0.0427(7) Uani 1 1 d . . . . . H12 H 0.1632 1.2692 0.0833 0.051 Uiso 1 1 calc R U . . . C13 C 0.14039(10) 1.1079(2) 0.09040(18) 0.0361(6) Uani 1 1 d . . . . . H13 H 0.1349 1.1244 0.1332 0.043 Uiso 1 1 calc R U . . . C14 C 0.18845(10) 0.6718(2) -0.13453(16) 0.0274(5) Uani 1 1 d . . . . . C15 C 0.18641(10) 0.5593(2) -0.16133(18) 0.0361(6) Uani 1 1 d . . . . . H15 H 0.1690 0.5021 -0.1496 0.043 Uiso 1 1 calc R U . . . C16 C 0.20994(10) 0.5304(2) -0.20548(18) 0.0363(6) Uani 1 1 d . . . . . H16 H 0.2079 0.4544 -0.2232 0.044 Uiso 1 1 calc R U . . . C17 C 0.23655(9) 0.6137(2) -0.22358(16) 0.0281(5) Uani 1 1 d . . . . . C18 C 0.24015(10) 0.7257(2) -0.19470(17) 0.0340(6) Uani 1 1 d . . . . . H18 H 0.2585 0.7826 -0.2051 0.041 Uiso 1 1 calc R U . . . C19 C 0.21677(11) 0.7539(2) -0.15054(19) 0.0374(6) Uani 1 1 d . . . . . H19 H 0.2200 0.8294 -0.1311 0.045 Uiso 1 1 calc R U . . . C20 C 0.26001(9) 0.5888(2) -0.27310(16) 0.0285(5) Uani 1 1 d . . . . . C21 C 0.04501(10) 0.9367(2) 0.16900(17) 0.0315(6) Uani 1 1 d . . . . . C22 C 0.0000 0.9403(3) 0.2500 0.0307(8) Uani 1 2 d S T P . . H22 H 0.0000 0.8600 0.2500 0.037 Uiso 1 2 calc R U P . . C23 C 0.02164(9) 1.0002(2) 0.21110(16) 0.0288(5) Uani 1 1 d . . . . . C24 C 0.02196(10) 1.1203(2) 0.21236(16) 0.0306(6) Uani 1 1 d . . . . . H24 H 0.0371 1.1606 0.1876 0.037 Uiso 1 1 calc R U . . . C25 C 0.0000 1.1805(3) 0.2500 0.0288(8) Uani 1 2 d S T P . . C26 C 0.0000 1.3090(3) 0.2500 0.0452(10) Uani 1 2 d S T P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.03333(10) 0.02737(10) 0.03533(12) -0.00204(8) 0.02802(9) -0.00002(7) O1 0.0524(11) 0.0344(11) 0.0527(12) 0.0023(9) 0.0435(10) 0.0046(8) O2 0.0504(10) 0.0389(11) 0.0513(11) 0.0072(9) 0.0443(10) 0.0070(8) O3 0.0354(9) 0.0384(10) 0.0463(11) 0.0081(8) 0.0267(9) 0.0018(7) O4 0.0910(16) 0.0351(12) 0.0821(16) 0.0042(11) 0.0672(14) -0.0074(10) O5 0.221(4) 0.0436(15) 0.094(2) 0.0085(14) 0.107(3) 0.0255(18) O6 0.137(5) 0.041(3) 0.150(5) -0.010(3) 0.115(4) -0.004(3) N1 0.0331(10) 0.0283(11) 0.0353(12) 0.0028(9) 0.0264(10) 0.0011(8) N2 0.0287(9) 0.0263(11) 0.0322(11) -0.0016(9) 0.0244(9) -0.0009(8) N3 0.0353(10) 0.0277(11) 0.0374(12) -0.0021(9) 0.0282(10) -0.0002(8) N4 0.0450(12) 0.0416(13) 0.0447(13) -0.0124(11) 0.0342(11) -0.0057(10) N5 0.0504(13) 0.0438(14) 0.0449(13) -0.0107(11) 0.0389(12) -0.0028(10) N6 0.0455(12) 0.0480(14) 0.0417(13) -0.0043(11) 0.0359(11) -0.0006(10) N7 0.0349(11) 0.0451(13) 0.0320(12) -0.0042(10) 0.0269(10) -0.0033(9) N8 0.0470(12) 0.0270(12) 0.0557(15) 0.0020(11) 0.0388(12) -0.0034(9) N9 0.0817(17) 0.0278(13) 0.0745(18) -0.0024(12) 0.0646(16) -0.0038(11) C1 0.0446(14) 0.0395(16) 0.0407(15) 0.0052(12) 0.0342(13) 0.0010(11) C2 0.0453(14) 0.0354(15) 0.0518(17) 0.0094(13) 0.0379(14) 0.0002(11) C3 0.0459(14) 0.0315(14) 0.0502(16) -0.0036(12) 0.0380(14) -0.0029(11) C4 0.0269(11) 0.0284(13) 0.0323(13) 0.0008(10) 0.0224(11) 0.0018(9) C5 0.0270(11) 0.0277(13) 0.0311(13) -0.0015(10) 0.0219(11) -0.0011(9) C6 0.0355(12) 0.0261(12) 0.0391(14) -0.0060(11) 0.0294(12) -0.0030(9) C7 0.0291(11) 0.0290(12) 0.0304(13) -0.0036(10) 0.0224(11) -0.0023(9) C8 0.0361(12) 0.0270(13) 0.0369(14) 0.0011(10) 0.0296(12) -0.0008(9) C9 0.0290(11) 0.0256(13) 0.0289(13) 0.0022(10) 0.0213(11) 0.0000(9) C10 0.0311(11) 0.0284(13) 0.0338(13) 0.0024(10) 0.0253(11) 0.0025(9) C11 0.0775(19) 0.0327(15) 0.0625(19) -0.0009(14) 0.0599(18) -0.0008(13) C12 0.0577(16) 0.0271(14) 0.0593(19) -0.0052(13) 0.0441(16) -0.0020(11) C13 0.0436(14) 0.0312(14) 0.0485(16) -0.0057(12) 0.0360(13) 0.0007(11) C14 0.0283(11) 0.0310(13) 0.0320(13) -0.0029(10) 0.0231(11) -0.0012(9) C15 0.0438(13) 0.0317(14) 0.0530(17) -0.0102(12) 0.0401(14) -0.0099(11) C16 0.0407(13) 0.0301(14) 0.0530(17) -0.0128(12) 0.0365(13) -0.0071(10) C17 0.0267(11) 0.0343(13) 0.0302(13) -0.0026(11) 0.0210(11) 0.0003(9) C18 0.0449(13) 0.0276(14) 0.0517(17) -0.0007(12) 0.0409(13) -0.0011(10) C19 0.0528(15) 0.0274(13) 0.0551(17) -0.0056(12) 0.0448(14) -0.0011(11) C20 0.0304(11) 0.0299(13) 0.0347(14) 0.0001(11) 0.0249(11) 0.0025(9) C21 0.0318(12) 0.0366(15) 0.0366(14) 0.0033(11) 0.0263(12) 0.0026(10) C22 0.0382(18) 0.0266(18) 0.041(2) 0.000 0.0311(17) 0.000 C23 0.0300(11) 0.0337(14) 0.0333(14) -0.0013(11) 0.0249(11) -0.0001(9) C24 0.0353(12) 0.0334(13) 0.0353(14) 0.0020(11) 0.0279(12) -0.0023(10) C25 0.0322(16) 0.0286(19) 0.0313(19) 0.000 0.0225(16) 0.000 C26 0.051(2) 0.031(2) 0.041(2) 0.000 0.022(2) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 '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 N7 Cd1 O2 88.06(7) 7_565 . ? N7 Cd1 N2 111.18(7) 7_565 . ? O2 Cd1 N2 139.30(6) . . ? N7 Cd1 N1 103.87(7) 7_565 . ? O2 Cd1 N1 143.09(6) . . ? N2 Cd1 N1 68.67(7) . . ? N7 Cd1 O3 164.64(7) 7_565 . ? O2 Cd1 O3 82.00(6) . . ? N2 Cd1 O3 83.84(6) . . ? N1 Cd1 O3 77.98(6) . . ? N7 Cd1 N3 85.69(7) 7_565 . ? O2 Cd1 N3 78.90(6) . . ? N2 Cd1 N3 67.78(6) . . ? N1 Cd1 N3 135.91(7) . . ? O3 Cd1 N3 103.72(6) . . ? N7 Cd1 O1 85.27(7) 7_565 . ? O2 Cd1 O1 54.30(6) . . ? N2 Cd1 O1 156.36(6) . . ? N1 Cd1 O1 91.44(6) . . ? O3 Cd1 O1 79.42(6) . . ? N3 Cd1 O1 132.53(6) . . ? C21 O1 Cd1 88.75(14) . . ? C21 O2 Cd1 94.24(15) . . ? Cd1 O3 H3A 109.5 . . ? Cd1 O3 H3B 117.9 . . ? H3A O3 H3B 107.4 . . ? C26 O4 H4 109.7 . . ? H5A O5 H5B 107.4 . . ? O6 O6 H6A 90.5 2_755 . ? O6 O6 H6B 45.6 2_755 . ? H6A O6 H6B 106.1 . . ? C1 N1 C4 117.6(2) . . ? C1 N1 Cd1 123.51(17) . . ? C4 N1 Cd1 117.56(15) . . ? C9 N2 C5 118.6(2) . . ? C9 N2 Cd1 120.88(15) . . ? C5 N2 Cd1 119.88(15) . . ? C13 N3 C10 117.7(2) . . ? C13 N3 Cd1 124.60(17) . . ? C10 N3 Cd1 117.63(16) . . ? C20 N4 N5 104.89(19) . . ? N6 N5 N4 109.7(2) . . ? N5 N6 N7 109.16(19) . . ? C20 N7 N6 105.1(2) . . ? C20 N7 Cd1 127.66(17) . 7_565 ? N6 N7 Cd1 119.66(14) . 7_565 ? C2 N8 C3 116.4(2) . . ? C12 N9 C11 116.7(3) . . ? N1 C1 C2 121.3(2) . . ? N1 C1 H1 119.3 . . ? C2 C1 H1 119.3 . . ? N8 C2 C1 122.0(2) . . ? N8 C2 H2 119.0 . . ? C1 C2 H2 119.0 . . ? N8 C3 C4 122.6(2) . . ? N8 C3 H3 118.7 . . ? C4 C3 H3 118.7 . . ? N1 C4 C3 119.9(2) . . ? N1 C4 C5 117.2(2) . . ? C3 C4 C5 123.0(2) . . ? N2 C5 C6 121.8(2) . . ? N2 C5 C4 114.9(2) . . ? C6 C5 C4 123.3(2) . . ? C5 C6 C7 120.3(2) . . ? C5 C6 H6 119.8 . . ? C7 C6 H6 119.8 . . ? C6 C7 C8 116.6(2) . . ? C6 C7 C14 123.7(2) . . ? C8 C7 C14 119.7(2) . . ? C9 C8 C7 120.3(2) . . ? C9 C8 H8 119.9 . . ? C7 C8 H8 119.9 . . ? N2 C9 C8 122.4(2) . . ? N2 C9 C10 116.4(2) . . ? C8 C9 C10 121.2(2) . . ? N3 C10 C11 119.8(2) . . ? N3 C10 C9 116.7(2) . . ? C11 C10 C9 123.4(2) . . ? N9 C11 C10 122.6(3) . . ? N9 C11 H11 118.7 . . ? C10 C11 H11 118.7 . . ? N9 C12 C13 121.8(3) . . ? N9 C12 H12 119.1 . . ? C13 C12 H12 119.1 . . ? N3 C13 C12 121.1(3) . . ? N3 C13 H13 119.4 . . ? C12 C13 H13 119.4 . . ? C15 C14 C19 117.7(2) . . ? C15 C14 C7 122.8(2) . . ? C19 C14 C7 119.5(2) . . ? C14 C15 C16 121.1(2) . . ? C14 C15 H15 119.5 . . ? C16 C15 H15 119.5 . . ? C15 C16 C17 120.8(2) . . ? C15 C16 H16 119.6 . . ? C17 C16 H16 119.6 . . ? C18 C17 C16 118.3(2) . . ? C18 C17 C20 118.7(2) . . ? C16 C17 C20 123.0(2) . . ? C19 C18 C17 120.6(2) . . ? C19 C18 H18 119.7 . . ? C17 C18 H18 119.7 . . ? C18 C19 C14 121.5(2) . . ? C18 C19 H19 119.3 . . ? C14 C19 H19 119.3 . . ? N4 C20 N7 111.1(2) . . ? N4 C20 C17 125.2(2) . . ? N7 C20 C17 123.5(2) . . ? O1 C21 O2 122.3(2) . . ? O1 C21 C23 119.9(2) . . ? O2 C21 C23 117.8(2) . . ? C23 C22 C23 120.4(3) . 2 ? C23 C22 H22 119.8 . . ? C23 C22 H22 119.8 2 . ? C24 C23 C22 119.2(2) . . ? C24 C23 C21 119.9(2) . . ? C22 C23 C21 120.8(2) . . ? C25 C24 C23 120.8(2) . . ? C25 C24 H24 119.6 . . ? C23 C24 H24 119.6 . . ? C24 C25 C24 119.6(3) 2 . ? C24 C25 C26 120.23(16) 2 . ? C24 C25 C26 120.22(16) . . ? O4 C26 O4 122.4(4) 2 . ? O4 C26 C25 118.78(19) 2 . ? O4 C26 C25 118.78(19) . . ? 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 Cd1 N7 2.309(2) 7_565 ? Cd1 O2 2.3451(17) . ? Cd1 N2 2.3656(19) . ? Cd1 N1 2.392(2) . ? Cd1 O3 2.3923(17) . ? Cd1 N3 2.447(2) . ? Cd1 O1 2.4726(18) . ? O1 C21 1.249(3) . ? O2 C21 1.265(3) . ? O3 H3A 0.8500 . ? O3 H3B 0.8499 . ? O4 C26 1.256(3) . ? O4 H4 0.8200 . ? O5 H5A 0.8500 . ? O5 H5B 0.8500 . ? O6 O6 1.196(9) 2_755 ? O6 H6A 0.8505 . ? O6 H6B 0.8533 . ? N1 C1 1.330(3) . ? N1 C4 1.340(3) . ? N2 C9 1.337(3) . ? N2 C5 1.345(3) . ? N3 C13 1.334(3) . ? N3 C10 1.337(3) . ? N4 C20 1.322(3) . ? N4 N5 1.363(3) . ? N5 N6 1.296(3) . ? N6 N7 1.351(3) . ? N7 C20 1.344(3) . ? N7 Cd1 2.309(2) 7_565 ? N8 C2 1.323(3) . ? N8 C3 1.332(3) . ? N9 C12 1.323(4) . ? N9 C11 1.328(3) . ? C1 C2 1.381(4) . ? C1 H1 0.9300 . ? C2 H2 0.9300 . ? C3 C4 1.389(3) . ? C3 H3 0.9300 . ? C4 C5 1.485(3) . ? C5 C6 1.391(3) . ? C6 C7 1.393(3) . ? C6 H6 0.9300 . ? C7 C8 1.396(3) . ? C7 C14 1.488(3) . ? C8 C9 1.382(3) . ? C8 H8 0.9300 . ? C9 C10 1.484(3) . ? C10 C11 1.389(3) . ? C11 H11 0.9300 . ? C12 C13 1.383(4) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 C15 1.385(3) . ? C14 C19 1.391(3) . ? C15 C16 1.388(3) . ? C15 H15 0.9300 . ? C16 C17 1.389(3) . ? C16 H16 0.9300 . ? C17 C18 1.385(3) . ? C17 C20 1.467(3) . ? C18 C19 1.383(3) . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C21 C23 1.501(3) . ? C22 C23 1.394(3) . ? C22 C23 1.394(3) 2 ? C22 H22 0.9300 . ? C23 C24 1.391(3) . ? C24 C25 1.384(3) . ? C24 H24 0.9300 . ? C25 C24 1.384(3) 2 ? C25 C26 1.489(5) . ? C26 O4 1.256(3) 2 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C20 N4 N5 N6 1.1(3) . . . . ? N4 N5 N6 N7 -1.3(3) . . . . ? N5 N6 N7 C20 0.9(3) . . . . ? N5 N6 N7 Cd1 152.86(17) . . . 7_565 ? C4 N1 C1 C2 0.0(3) . . . . ? Cd1 N1 C1 C2 166.71(18) . . . . ? C3 N8 C2 C1 1.5(4) . . . . ? N1 C1 C2 N8 -2.0(4) . . . . ? C2 N8 C3 C4 1.0(4) . . . . ? C1 N1 C4 C3 2.3(3) . . . . ? Cd1 N1 C4 C3 -165.17(17) . . . . ? C1 N1 C4 C5 -178.42(19) . . . . ? Cd1 N1 C4 C5 14.1(2) . . . . ? N8 C3 C4 N1 -2.9(4) . . . . ? N8 C3 C4 C5 177.8(2) . . . . ? C9 N2 C5 C6 1.7(3) . . . . ? Cd1 N2 C5 C6 -169.31(17) . . . . ? C9 N2 C5 C4 -179.92(19) . . . . ? Cd1 N2 C5 C4 9.1(2) . . . . ? N1 C4 C5 N2 -15.3(3) . . . . ? C3 C4 C5 N2 163.9(2) . . . . ? N1 C4 C5 C6 163.1(2) . . . . ? C3 C4 C5 C6 -17.7(3) . . . . ? N2 C5 C6 C7 -1.9(3) . . . . ? C4 C5 C6 C7 179.8(2) . . . . ? C5 C6 C7 C8 -0.2(3) . . . . ? C5 C6 C7 C14 178.7(2) . . . . ? C6 C7 C8 C9 2.5(3) . . . . ? C14 C7 C8 C9 -176.4(2) . . . . ? C5 N2 C9 C8 0.7(3) . . . . ? Cd1 N2 C9 C8 171.63(17) . . . . ? C5 N2 C9 C10 -175.95(19) . . . . ? Cd1 N2 C9 C10 -5.1(3) . . . . ? C7 C8 C9 N2 -2.9(3) . . . . ? C7 C8 C9 C10 173.6(2) . . . . ? C13 N3 C10 C11 -4.0(3) . . . . ? Cd1 N3 C10 C11 173.71(18) . . . . ? C13 N3 C10 C9 173.28(19) . . . . ? Cd1 N3 C10 C9 -9.0(2) . . . . ? N2 C9 C10 N3 9.3(3) . . . . ? C8 C9 C10 N3 -167.4(2) . . . . ? N2 C9 C10 C11 -173.5(2) . . . . ? C8 C9 C10 C11 9.8(4) . . . . ? C12 N9 C11 C10 0.5(4) . . . . ? N3 C10 C11 N9 3.6(4) . . . . ? C9 C10 C11 N9 -173.6(2) . . . . ? C11 N9 C12 C13 -4.0(4) . . . . ? C10 N3 C13 C12 0.7(3) . . . . ? Cd1 N3 C13 C12 -176.83(18) . . . . ? N9 C12 C13 N3 3.5(4) . . . . ? C6 C7 C14 C15 9.5(4) . . . . ? C8 C7 C14 C15 -171.6(2) . . . . ? C6 C7 C14 C19 -168.4(2) . . . . ? C8 C7 C14 C19 10.4(3) . . . . ? C19 C14 C15 C16 -2.2(4) . . . . ? C7 C14 C15 C16 179.8(2) . . . . ? C14 C15 C16 C17 0.4(4) . . . . ? C15 C16 C17 C18 1.4(4) . . . . ? C15 C16 C17 C20 -177.6(2) . . . . ? C16 C17 C18 C19 -1.2(4) . . . . ? C20 C17 C18 C19 177.8(2) . . . . ? C17 C18 C19 C14 -0.7(4) . . . . ? C15 C14 C19 C18 2.4(4) . . . . ? C7 C14 C19 C18 -179.6(2) . . . . ? N5 N4 C20 N7 -0.5(3) . . . . ? N5 N4 C20 C17 175.0(2) . . . . ? N6 N7 C20 N4 -0.2(3) . . . . ? Cd1 N7 C20 N4 -149.13(18) 7_565 . . . ? N6 N7 C20 C17 -175.8(2) . . . . ? Cd1 N7 C20 C17 35.3(3) 7_565 . . . ? C18 C17 C20 N4 -131.6(3) . . . . ? C16 C17 C20 N4 47.3(4) . . . . ? C18 C17 C20 N7 43.3(3) . . . . ? C16 C17 C20 N7 -137.7(3) . . . . ? Cd1 O1 C21 O2 6.6(2) . . . . ? Cd1 O1 C21 C23 -173.19(19) . . . . ? Cd1 O2 C21 O1 -7.0(2) . . . . ? Cd1 O2 C21 C23 172.82(17) . . . . ? C23 C22 C23 C24 0.65(15) 2 . . . ? C23 C22 C23 C21 -180.0(2) 2 . . . ? O1 C21 C23 C24 171.7(2) . . . . ? O2 C21 C23 C24 -8.1(3) . . . . ? O1 C21 C23 C22 -7.7(3) . . . . ? O2 C21 C23 C22 172.52(18) . . . . ? C22 C23 C24 C25 -1.3(3) . . . . ? C21 C23 C24 C25 179.30(18) . . . . ? C23 C24 C25 C24 0.67(16) . . . 2 ? C23 C24 C25 C26 -179.33(16) . . . . ? C24 C25 C26 O4 -0.05(16) 2 . . 2 ? C24 C25 C26 O4 179.95(16) . . . 2 ? C24 C25 C26 O4 179.95(16) 2 . . . ? C24 C25 C26 O4 -0.05(16) . . . . ?