#------------------------------------------------------------------------------ #$Date: 2024-08-02 03:53:16 +0200 (Fri, 02 Aug 2024) $ #$Revision: 293633 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/32/2023223.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2023223 loop_ _publ_author_name 'Loukopoulos, Edward' 'Papatriantafyllopoulou, Constantina' 'Moushi, Eleni' 'Kitos, Alexandros A.' 'Tasiopoulos, Anastasios J.' 'Perlepes, Spyros P.' 'Nastopoulos, Vassilios' _publ_section_title ; Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands ; _journal_coeditor_code AW5090 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials' _journal_page_first 347 _journal_page_last 359 _journal_paper_doi 10.1107/S2052520624005948 _journal_volume 80 _journal_year 2024 _chemical_formula_moiety 'C36 H32 Cl2 Cu N8 O8, 3.3(H2 O)' _chemical_formula_sum 'C36 H38.6 Cl2 Cu N8 O11.3' _chemical_formula_weight 898.59 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 97.633(6) _cell_angle_beta 93.948(6) _cell_angle_gamma 107.385(7) _cell_formula_units_Z 1 _cell_length_a 8.8398(6) _cell_length_b 9.9196(8) _cell_length_c 12.8239(10) _cell_measurement_reflns_used 4296 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 29.0940 _cell_measurement_theta_min 4.1960 _cell_volume 1056.59(15) _computing_cell_refinement 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_molecular_graphics 'PLATON v.270519 (Spek, 2009); MERCURY v.2020.3.0 (Macrae et al., 2020)' _computing_publication_material 'WINGX v.2018.3 (Farrugia, 2012); OLEX2 v.1.3.0 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT-2018/2 (Sheldrick, 2015); SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 10.4223 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Oxford Diffraction SuperNova with Atlas CCD detector' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0260 _diffrn_reflns_av_unetI/netI 0.0369 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 7899 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 24.997 _diffrn_reflns_theta_max 24.997 _diffrn_reflns_theta_min 3.068 _diffrn_source 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.710 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.838 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour purple _exptl_crystal_density_diffrn 1.412 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 464 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.15 _refine_diff_density_max 1.523 _refine_diff_density_min -0.480 _refine_diff_density_rms 0.114 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.110 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 283 _refine_ls_number_reflns 3692 _refine_ls_number_restraints 19 _refine_ls_restrained_S_all 1.117 _refine_ls_R_factor_all 0.0619 _refine_ls_R_factor_gt 0.0565 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0898P)^2^+2.5027P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1615 _refine_ls_wR_factor_ref 0.1672 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3323 _reflns_number_total 3692 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file aw5090sup1.cif _cod_data_source_block 1 _cod_original_cell_volume 1056.59(14) _cod_original_formula_sum 'C36 H38.60 Cl2 Cu N8 O11.30' _cod_database_code 2023223 _shelx_shelxl_version_number 2014/7 _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 0.843 _shelx_estimated_absorpt_t_max 0.901 _shelx_res_file ; 1.res created by SHELXL-2014/7 TITL EL104B in P-1 CELL 0.71073 8.8398 9.9196 12.8239 97.633 93.948 107.385 ZERR 1 0.0006 0.0008 0.0010 0.006 0.006 0.007 LATT 1 SFAC C H N O CL CU UNIT 36 38.6 8 11.3 2 1 MERG 2 FMAP 2 SIZE 0.15 0.16 0.25 TEMP -173 OMIT -2 50 OMIT 0 1 1 OMIT 0 1 2 OMIT -1 -1 2 OMIT 0 -1 3 OMIT -1 0 2 OMIT -1 -1 4 OMIT -1 1 2 OMIT 0 -2 1 OMIT -1 -1 3 OMIT 0 -3 1 OMIT -1 -2 3 OMIT -1 1 3 OMIT -1 0 3 OMIT -1 2 4 OMIT 0 2 0 OMIT 0 1 3 ACTA LIST 4 MORE -3 PLAN 10 BOND $H HTAB L.S. 15 WGHT 0.089800 2.502720 FVAR 5.45565 CU 6 0.000000 0.000000 0.000000 10.50000 0.01478 0.01390 = 0.01305 0.00305 -0.00033 0.00382 DFIX 0.84 0.01 N1A H1A N1B H1B N1A 3 0.254425 0.392933 -0.071804 11.00000 0.02019 0.01256 = 0.02375 0.00310 0.00327 0.00767 H1A 2 0.260863 0.479446 -0.069463 11.00000 -1.50000 C2A 1 0.131960 0.301480 -0.035423 11.00000 0.01850 0.01834 = 0.01826 0.00361 0.00079 0.00627 AFIX 43 H2A 2 0.044314 0.325527 -0.008423 11.00000 -1.20000 AFIX 0 N3A 3 0.150761 0.172993 -0.042542 11.00000 0.01899 0.01529 = 0.01302 0.00207 0.00073 0.00538 C4A 1 0.292905 0.184122 -0.085260 11.00000 0.01940 0.01737 = 0.01554 0.00193 0.00148 0.00858 AFIX 43 H4A 2 0.336939 0.108145 -0.099882 11.00000 -1.20000 AFIX 0 C5A 1 0.360383 0.321291 -0.103234 11.00000 0.01818 0.01521 = 0.01529 0.00043 -0.00157 0.00733 C6A 1 0.509531 0.386780 -0.146183 11.00000 0.01837 0.01629 = 0.01345 -0.00157 -0.00057 0.00433 C7A 1 0.538860 0.515536 -0.186086 11.00000 0.02338 0.02041 = 0.03351 0.00613 0.00526 0.00932 AFIX 43 H7A 2 0.460433 0.563392 -0.185578 11.00000 -1.20000 AFIX 0 C8A 1 0.680948 0.573916 -0.226292 11.00000 0.02853 0.02284 = 0.04032 0.01194 0.00858 0.00627 AFIX 43 H8A 2 0.700348 0.662414 -0.251918 11.00000 -1.20000 AFIX 0 C9A 1 0.796125 0.503293 -0.229389 11.00000 0.02019 0.02880 = 0.02832 0.00067 0.00453 0.00312 AFIX 43 H9A 2 0.892912 0.542618 -0.258154 11.00000 -1.20000 AFIX 0 C10A 1 0.768128 0.375654 -0.190241 11.00000 0.01814 0.02847 = 0.02388 -0.00102 -0.00200 0.00928 AFIX 43 H10A 2 0.845997 0.327188 -0.192143 11.00000 -1.20000 AFIX 0 C11A 1 0.626116 0.317910 -0.148026 11.00000 0.02444 0.01767 = 0.01677 -0.00009 -0.00245 0.00821 AFIX 43 H11A 2 0.608533 0.231020 -0.120296 11.00000 -1.20000 AFIX 0 N1B 3 -0.373865 -0.080623 -0.236465 11.00000 0.01427 0.02325 = 0.02076 0.00017 -0.00239 0.00715 H1B 2 -0.473072 -0.103140 -0.242022 11.00000 -1.50000 C2B 1 -0.309463 -0.066502 -0.137114 11.00000 0.01923 0.02094 = 0.01706 0.00351 0.00289 0.00798 AFIX 43 H2B 2 -0.368891 -0.090328 -0.079541 11.00000 -1.20000 AFIX 0 N3B 3 -0.152121 -0.015040 -0.128924 11.00000 0.01873 0.01619 = 0.01580 0.00214 0.00106 0.00717 C4B 1 -0.115242 0.004644 -0.229747 11.00000 0.02142 0.02988 = 0.01475 0.00660 0.00202 0.01123 AFIX 43 H4B 2 -0.010440 0.041628 -0.248588 11.00000 -1.20000 AFIX 0 C5B 1 -0.252109 -0.037046 -0.298494 11.00000 0.02584 0.02597 = 0.01558 0.00193 0.00189 0.01444 C6B 1 -0.282373 -0.046609 -0.413980 11.00000 0.03372 0.04377 = 0.01574 0.00358 -0.00055 0.02671 C7B 1 -0.417752 -0.148243 -0.471005 11.00000 0.04986 0.04034 = 0.02534 -0.00321 -0.01091 0.02108 AFIX 43 H7B 2 -0.491073 -0.211418 -0.434924 11.00000 -1.20000 AFIX 0 C8B 1 -0.446304 -0.157929 -0.579809 11.00000 0.06556 0.05726 = 0.02210 -0.00683 -0.01171 0.03455 AFIX 43 H8B 2 -0.538813 -0.227257 -0.618188 11.00000 -1.20000 AFIX 0 C9B 1 -0.340295 -0.066918 -0.631558 11.00000 0.06391 0.08578 = 0.01711 -0.00280 -0.00325 0.05631 AFIX 43 H9B 2 -0.359576 -0.073304 -0.706126 11.00000 -1.20000 AFIX 0 C10B 1 -0.206745 0.033217 -0.576819 11.00000 0.05040 0.10537 = 0.02835 0.02633 0.01432 0.04040 AFIX 43 H10B 2 -0.134133 0.095960 -0.613581 11.00000 -1.20000 AFIX 0 C11B 1 -0.176697 0.043646 -0.467503 11.00000 0.03212 0.08049 = 0.02312 0.01459 0.00131 0.01847 AFIX 43 H11B 2 -0.083460 0.112902 -0.429924 11.00000 -1.20000 AFIX 0 CL 5 0.229712 -0.221727 -0.134287 11.00000 0.01697 0.01428 = 0.02217 0.00172 0.00175 0.00641 O1 4 0.102088 -0.159468 -0.140008 11.00000 0.01998 0.02023 = 0.03554 0.00528 0.00128 0.01129 O2 4 0.281479 -0.245024 -0.237597 11.00000 0.03012 0.04056 = 0.02512 -0.00081 0.00672 0.01056 O3 4 0.361957 -0.126728 -0.061837 11.00000 0.01869 0.02334 = 0.03184 -0.00391 -0.00285 0.00620 O4 4 0.172932 -0.356559 -0.096726 11.00000 0.02304 0.01901 = 0.04402 0.01254 0.00496 0.00918 DFIX 0.84 0.015 O5 H5A O5 H5B DANG 1.32 H5A H5B DFIX 1.87 0.05 H5A O6A EQIV $1 X, 1+Y, 1+Z DFIX 2.85 0.02 H5B O4_$1 O5 4 0.127843 0.370943 0.672148 11.00000 0.04468 0.04782 = 0.03661 -0.01896 -0.00640 0.01223 H5A 2 0.172787 0.398798 0.615781 11.00000 -1.50000 H5B 2 0.169282 0.444751 0.718498 11.00000 -1.50000 ISOR 0.005 O6A O6B EADP O6A O6B O6A 4 0.099077 0.350796 0.457532 10.30000 0.09644 0.05732 = 0.08371 0.03706 0.03328 0.02810 O6B 4 0.274145 0.477252 0.489113 10.35000 0.09644 0.05732 = 0.08371 0.03706 0.03328 0.02810 HKLF 4 REM EL104B in P-1 REM R1 = 0.0565 for 3323 Fo > 4sig(Fo) and 0.0619 for all 3692 data REM 283 parameters refined using 19 restraints END WGHT 0.0888 2.6909 REM Instructions for potential hydrogen bonds EQIV $2 x, y+1, z HTAB N1A O4_$2 EQIV $3 -x, -y, -z HTAB C2A O4_$3 HTAB C4A O3 EQIV $4 x-1, y, z HTAB N1B O2_$4 HTAB C2B O3_$4 HTAB C2B O3_$3 HTAB O5 O6A HTAB O5 O6B REM Highest difference peak 1.523, deepest hole -0.480, 1-sigma level 0.114 Q1 1 0.2124 0.4365 0.5555 11.00000 0.05 1.52 Q2 1 0.0000 0.5000 0.5000 10.50000 0.05 1.51 Q3 1 0.3525 0.4983 0.5375 11.00000 0.05 1.28 Q4 1 0.1464 0.5464 0.5150 11.00000 0.05 1.06 Q5 1 0.2661 0.4533 0.4641 11.00000 0.05 0.85 Q6 1 -0.1872 0.1229 -0.5589 11.00000 0.05 0.53 Q7 1 -0.1588 0.1346 -0.4424 11.00000 0.05 0.50 Q8 1 -0.2789 0.0144 -0.6192 11.00000 0.05 0.43 Q9 1 -0.1829 0.0158 -0.5827 11.00000 0.05 0.40 Q10 1 0.4485 0.3608 -0.1314 11.00000 0.05 0.39 ; _shelx_res_checksum 34591 _shelx_hkl_file ; 0 0 3 158659. 3159.64 5 0 0 3 158015. 3168.64 4 0 0 -3 161770. 3151.72 5 0 0 4 3489.56 223.644 4 0 0 4 2570.72 189.188 5 0 0 -4 3123.66 203.782 5 0 0 -5 273.271 87.0762 5 0 0 5 241.658 72.9958 5 0 0 5 401.174 102.325 4 0 0 6 1931.73 206.718 4 0 0 6 1933.96 196.292 5 0 0 -6 1950.91 221.808 5 0 0 -7 18863.7 738.786 5 0 0 7 17439.9 693.896 5 0 0 7 17512.7 698.410 4 0 0 -8 38840.9 1278.85 5 0 0 8 38155.7 1210.48 4 0 0 8 41277.2 1245.48 5 0 0 9 28433.9 1047.34 5 0 0 9 28744.1 1045.62 4 0 0 -9 29484.0 1161.39 5 0 0 -10 1878.85 339.370 5 0 0 10 2315.48 291.674 4 0 0 -11 13180.0 857.802 5 0 0 11 13457.9 740.872 4 0 0 12 267.964 139.469 4 0 0 -12 16.5484 234.744 5 0 0 -13 11372.3 845.255 5 0 0 13 12069.6 766.769 4 0 0 14 10059.0 720.520 4 0 0 -14 8825.41 761.680 5 0 0 15 4905.07 530.467 4 0 0 -15 4741.78 531.097 5 0 0 -16 1897.03 375.574 3 0 -1 16 5595.62 581.925 4 0 1 -15 784.440 240.067 5 0 -1 15 1550.11 307.400 4 0 1 -14 4394.19 558.050 5 0 -1 14 4914.95 505.101 4 0 -1 13 41.6800 109.095 4 0 1 -13 122.303 163.812 5 0 -1 12 4928.47 462.450 4 0 1 -12 4964.66 516.658 5 0 -1 11 77.7465 117.834 4 0 1 -11 334.766 184.696 5 0 1 -10 9521.79 571.662 5 0 -1 10 8474.57 553.556 5 0 -1 10 9096.97 566.579 4 0 -1 9 45673.5 1423.28 4 0 1 -9 46788.3 1389.59 5 0 -1 9 47392.0 1453.83 5 0 -1 8 18305.2 759.215 4 0 1 -8 18876.0 738.230 5 0 -1 8 19438.1 784.980 5 0 -1 7 13962.6 610.092 5 0 1 -7 13826.2 578.940 5 0 -1 7 14476.4 615.431 4 0 -1 6 40579.0 1146.63 5 0 1 -6 41047.3 1106.83 5 0 -1 6 40219.5 1139.16 4 0 1 -5 13913.8 510.687 5 0 -1 5 14472.8 539.391 4 0 -1 5 14036.8 531.519 5 0 -1 4 22479.6 664.047 5 0 -1 4 22332.3 661.157 4 0 1 -4 21105.2 639.792 5 0 -1 3 11939.2 407.713 5 0 1 -3 12864.3 409.150 5 0 -1 3 11406.4 395.778 4 0 1 1 751.466 55.4987 4 0 -1 -2 1876.80 130.004 5 0 -1 -2 1384.93 130.493 3 0 1 2 1607.70 109.453 4 0 -1 -3 135407. 2832.63 5 0 1 3 132652. 2881.76 5 0 1 3 140651. 2758.72 4 0 1 4 31367.2 874.947 5 0 1 4 29150.3 807.520 4 0 -1 -4 28801.9 912.362 5 0 1 5 18040.9 618.559 4 0 1 5 18385.4 638.494 5 0 -1 -5 17115.1 707.126 5 0 1 6 21612.6 751.234 4 0 1 6 21420.6 768.266 5 0 -1 -7 155879. 3597.72 5 0 1 7 149899. 3333.81 4 0 1 7 153375. 3364.14 5 0 1 8 34017.8 1123.37 5 0 1 8 32916.2 1099.90 4 0 -1 -8 34097.7 1274.79 5 0 -1 -9 1354.92 245.113 5 0 1 9 1304.64 206.716 4 0 1 9 1277.20 203.876 5 0 1 10 1845.06 262.109 4 0 -1 -10 2010.90 317.864 5 0 1 11 55.6004 114.661 4 0 -1 -11 111.403 122.271 5 0 -1 -12 9042.60 655.844 5 0 1 12 9424.16 638.818 4 0 -1 -13 14544.9 968.239 3 0 1 13 13294.9 820.255 4 0 -1 -13 14824.4 867.093 5 0 1 14 13262.6 851.710 4 0 -1 -14 13046.7 895.145 3 0 -1 -14 14294.5 857.272 5 0 -1 -15 2619.12 372.638 5 0 -1 -15 2179.84 358.584 3 0 1 15 2349.23 360.329 4 0 -1 -16 1638.76 321.384 3 0 -2 16 6638.60 637.245 4 0 -2 15 760.445 222.705 4 0 2 -15 1725.96 365.834 5 0 -2 14 464.818 178.571 4 0 2 -14 482.606 220.180 5 0 -2 13 1486.00 270.051 4 0 2 -13 1762.63 293.646 5 0 -2 12 169.926 128.013 4 0 -2 12 255.638 72.1888 2 0 2 -11 3127.94 317.305 5 0 -2 11 3187.76 355.645 4 0 2 -10 38354.9 1276.37 5 0 -2 10 40018.6 1343.48 4 0 2 -9 24832.5 921.262 5 0 -2 9 25055.2 959.207 4 0 -2 9 24549.5 965.075 5 0 2 -8 15720.5 676.473 5 0 -2 8 16847.2 721.239 4 0 -2 8 17505.9 742.927 5 0 -2 7 5497.50 370.262 4 0 -2 7 5960.20 385.417 5 0 2 -7 5783.26 364.449 5 0 -2 6 497.467 108.368 5 0 2 -6 498.783 101.243 5 0 -2 6 519.768 49.4172 2 0 -2 6 633.749 137.105 4 0 -2 5 5679.72 316.416 4 0 2 -5 5136.54 306.197 5 0 -2 5 5380.36 323.257 5 0 2 -4 92640.7 2028.66 5 0 -2 4 91279.2 1997.90 4 0 -2 4 91378.2 2046.46 5 0 -2 3 35267.9 883.095 4 0 -2 3 36218.4 948.955 5 0 2 -3 36170.1 930.842 5 0 2 -2 81191.0 1765.58 5 0 -2 1 7120.44 266.896 3 0 -2 0 116769. 2357.17 3 0 -2 -1 321616. 6163.02 3 0 -2 -2 32395.0 793.755 4 0 -2 -2 35012.4 744.460 1 0 -2 -2 33284.9 875.801 3 0 2 3 599.674 103.342 5 0 2 3 625.705 84.6535 4 0 -2 -3 704.346 121.440 3 0 -2 -3 551.112 82.6153 4 0 2 4 86542.6 1917.31 4 0 -2 -4 84074.7 1927.21 4 0 2 4 84664.8 2178.30 5 0 -2 -5 103640. 2477.91 4 0 -2 -5 113344. 2618.32 3 0 2 5 104913. 2663.71 5 0 -2 -5 107851. 2502.92 5 0 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122.998 1 -3 12 -6 222.763 131.353 1 -3 12 -6 314.293 197.120 5 -3 12 -7 655.318 228.944 5 -3 12 -7 1057.13 273.726 1 -3 12 -8 2990.08 449.888 5 -3 12 -8 3008.26 470.532 1 -3 12 -9 5275.38 601.439 5 -3 12 -9 5131.65 637.940 1 3 -11 -5 18582.6 1126.59 3 3 -11 -4 66.5588 116.753 3 3 -11 -3 1471.76 300.842 3 3 -11 -2 552.079 199.574 3 3 -11 -1 2598.61 372.689 3 3 -11 0 576.724 188.094 3 3 -11 1 2483.40 348.620 3 -3 11 -2 3447.05 389.137 1 3 -11 2 3560.18 403.834 3 -3 11 -3 2779.08 367.153 1 3 -11 3 2395.99 320.641 3 3 -11 4 195.921 114.357 3 -3 11 -4 249.002 127.544 1 3 -11 5-9.44864 74.2925 3 -3 11 -5-165.101 155.688 5 -3 11 -5-246.169 141.333 1 -3 11 -6 4448.32 530.547 5 -3 11 -6 5291.27 555.220 1 -3 11 -7 19662.2 1148.11 1 -3 11 -7 19926.8 1148.37 5 -3 11 -8 13079.4 933.093 1 -3 11 -8 11320.9 841.016 5 -3 11 -9 8195.76 763.186 1 -3 11 -9 7297.09 669.313 5 -3 11 -10-89.2587 116.888 5 -3 11 -10 68.1884 172.581 1 3 -11 10 315.356 145.735 4 3 -11 11 360.089 157.943 4 3 -10 -7 3582.21 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3 -9 -5 392.059 164.777 3 3 -9 -4 87.7203 115.976 3 -3 9 4 138.031 86.7622 1 3 -9 -3 2333.38 338.437 3 -3 9 3 2880.71 295.986 1 -3 9 2 21227.3 890.287 1 3 -9 -2 20124.7 987.834 3 3 -9 -1 31390.1 1252.46 3 -3 9 1 35010.7 1213.00 1 -3 9 0 14679.5 735.470 1 3 -9 0 13108.3 735.418 3 3 -9 1 1528.87 238.303 3 -3 9 -1 1342.36 228.795 1 3 -9 2 558.258 156.122 3 -3 9 -2 679.692 174.023 1 3 -9 3 1158.93 200.955 3 -3 9 -3 1070.03 215.993 1 -3 9 -4 25926.0 1135.67 1 3 -9 4 25862.1 971.850 3 -3 9 -5 27129.2 1204.00 1 3 -9 5 27385.2 981.491 3 -3 9 -6 18866.3 1014.62 1 -3 9 -6 17672.3 947.815 5 -3 9 -7 3375.19 425.832 1 -3 9 -7 3332.91 393.146 5 -3 9 -8 4347.65 446.762 5 -3 9 -8 4949.18 548.148 1 -3 9 -9 2789.57 361.837 5 -3 9 -9 3197.98 457.962 1 -3 9 -10 8034.30 744.919 1 3 -9 10 6976.58 604.201 4 -3 9 -10 8480.71 623.050 5 -3 9 -11 1717.75 290.551 5 3 -9 11 1445.91 292.536 4 3 -9 12 9446.16 746.086 4 3 -9 13 8489.12 725.954 4 3 -8 -10 3755.46 496.579 3 3 -8 -9-107.891 151.263 3 3 -8 -8 1393.89 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176.469 154.943 4 3 -7 -12 2284.11 401.443 3 3 -7 -11 5069.51 575.558 3 3 -7 -10 427.346 201.928 3 3 -7 -9 173.962 153.063 3 3 -7 -8 8866.52 694.139 3 3 -7 -7 201.176 104.707 3 3 -7 -6 2995.38 368.923 3 3 -7 -6 2706.63 285.028 1 3 -7 -5 1996.07 236.137 1 3 -7 -5 2113.06 298.750 3 3 -7 -4 3701.79 317.118 1 -3 7 4 4385.21 369.306 1 3 -7 -4 4414.88 410.832 3 3 -7 -3 1491.42 197.784 1 3 -7 -3 1612.61 248.856 3 -3 7 3 1532.50 213.841 1 3 -7 -2 10562.4 550.498 1 -3 7 2 12752.9 636.197 1 3 -7 -2 11907.1 638.361 3 -3 7 1 24791.4 943.233 1 3 -7 -1 26389.6 970.889 3 3 -7 0 1163.01 188.144 3 -3 7 0 964.524 169.997 1 3 -7 1 12687.9 591.523 3 -3 7 -1 12012.0 635.750 1 -3 7 -2 42658.3 1377.86 1 3 -7 2 42557.5 1236.10 3 -3 7 -3 33008.9 1088.49 3 -3 7 -3 31488.3 1167.73 1 3 -7 3 30656.3 975.249 3 -3 7 -4 10299.0 638.745 1 3 -7 4 10823.9 490.043 3 -3 7 -4 10728.4 507.852 3 -3 7 -5 4387.50 425.248 1 3 -7 5 4779.41 294.548 3 -3 7 -5 4246.53 289.977 3 -3 7 -6 608.971 106.498 3 -3 7 -6 911.892 214.837 1 -3 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7403.47 637.403 2 8 4 -1 7854.73 654.009 5 8 4 0 6974.08 633.051 2 8 4 0 5983.14 564.304 5 8 4 1 7360.67 662.321 2 8 4 1 6747.66 589.497 5 8 4 2 5609.78 592.447 2 8 4 2 4468.40 469.096 5 8 4 3 576.312 201.686 2 8 4 4-145.948 132.083 2 8 5 -7 565.457 234.414 5 8 5 -6-16.2066 109.120 5 8 5 -5 69.8288 105.913 5 8 5 -5 0.63735 89.2401 2 8 5 -4 1137.60 293.807 5 8 5 -4 995.151 236.428 2 8 5 -3 1225.79 302.911 5 8 5 -3 1491.38 285.741 2 8 5 -2 1549.65 306.723 5 8 5 -2 1542.36 292.924 2 8 5 -1 8527.12 709.729 2 8 5 -1 7026.70 657.358 5 8 5 0 5009.39 556.379 2 8 5 0 4078.94 494.610 5 8 5 1-36.0674 75.4402 5 8 5 1 157.964 157.771 2 8 5 2-53.5532 142.656 2 8 6 -5 1382.62 313.062 5 8 6 -5 1157.69 252.163 2 8 6 -4 3664.90 447.962 2 8 6 -4 3868.20 537.539 5 8 6 -3 3268.05 430.508 2 8 6 -3 3983.92 536.044 5 8 6 -2 1293.19 300.940 5 8 6 -2 1324.89 279.464 2 8 6 -1 659.595 234.186 5 8 6 -1 148.683 117.888 2 8 6 0-12.1251 107.548 5 8 6 1 486.239 186.666 5 8 7 -3-30.0924 79.7472 2 -9 11 2 5283.26 691.849 1 -9 11 1-138.782 159.260 1 9 -10 -6 30.3279 103.331 3 9 -10 -5 1450.46 296.394 3 -9 10 5 1431.74 374.662 1 9 -10 -4 1455.23 292.626 3 -9 10 4 1988.64 414.112 1 -9 10 3 869.207 295.633 1 -9 10 2-177.392 187.800 1 -9 10 1 204.326 165.406 1 -9 10 0 523.096 251.803 1 -9 10 -1 3285.57 553.253 1 -9 10 -2 4459.02 634.990 1 -9 10 -3 3277.42 539.327 1 9 -9 -7 6276.90 705.194 3 -9 9 7 5877.38 748.044 1 -9 9 6 3411.38 556.235 1 9 -9 -6 4130.96 551.229 3 9 -9 -5 1076.13 286.652 3 -9 9 5 1647.88 385.857 1 9 -9 -4 12.7723 131.388 3 -9 9 4-171.569 171.155 1 9 -9 -3-41.2011 89.5610 3 -9 9 3 271.081 179.292 1 -9 9 2 333.340 204.516 1 9 -9 -2 98.3110 92.0042 3 -9 9 1 5094.89 659.686 1 -9 9 0 10436.4 942.494 1 -9 9 -1 2567.77 463.992 1 -9 9 -2 950.296 304.746 1 -9 9 -3 563.225 240.348 1 -9 9 -4 404.739 248.362 1 -9 9 -5 1050.03 332.725 1 -9 8 7 3185.18 560.752 1 -9 8 6 346.105 173.084 1 -9 8 5 404.677 224.819 1 9 -8 -5 403.256 261.081 3 9 -8 -4-172.505 251.792 3 -9 8 4 275.388 203.043 1 9 -8 -3 3337.32 495.200 3 -9 8 3 2636.24 470.900 1 9 -8 -2 7499.39 649.422 3 -9 8 2 5900.57 706.727 1 -9 8 1 11046.1 960.043 1 9 -8 -1 10946.2 711.186 3 -9 8 0 10633.6 938.633 1 -9 8 -1 2609.63 478.643 1 -9 8 -2 140.633 165.096 1 -9 8 -3 88.0973 158.862 1 -9 8 -4 5640.52 688.446 1 -9 8 -5 9964.91 933.935 1 -9 8 -6 7004.18 793.747 1 9 -7 -8 2423.64 413.959 5 9 -7 -7 702.606 229.168 5 -9 7 7 229.792 203.583 1 -9 7 6 5117.30 676.115 1 9 -7 -6 5113.44 562.874 5 9 -7 -5 1153.51 280.230 5 -9 7 5 668.707 280.739 1 9 -7 -4 6364.34 575.283 5 -9 7 4 5477.35 680.032 1 -9 7 3 11206.0 956.254 1 -9 7 2 3608.73 540.794 1 -9 7 1 3497.80 533.141 1 -9 7 0 5688.56 670.146 1 -9 7 -1 1644.38 377.277 1 -9 7 -2 4222.91 579.199 1 -9 7 -3 1208.25 333.742 1 -9 7 -4 13553.8 1046.55 1 -9 7 -5 23842.5 1436.90 1 -9 7 -6 6152.39 723.066 1 -9 7 -7 10666.7 978.542 1 9 -6 -9 592.584 257.376 5 9 -6 -8 476.281 240.574 5 9 -6 -7 442.160 212.670 5 -9 6 7-50.9844 209.129 1 9 -6 -6 248.857 161.108 5 -9 6 6 231.359 170.954 1 9 -6 -5 768.846 228.724 5 -9 6 5 561.967 223.855 1 -9 6 4 11941.4 1002.41 1 9 -6 -4 13740.9 865.425 5 9 -6 -3 7502.80 601.127 5 -9 6 3 6050.16 700.589 1 -9 6 2 555.226 263.577 1 9 -6 -2 797.474 198.234 5 -9 6 1 271.926 188.544 1 -9 6 0 2893.55 475.102 1 -9 6 -1 1631.53 379.933 1 -9 6 -2 435.785 216.359 1 -9 6 -3 9869.00 862.018 1 -9 6 -4 20333.9 1278.53 1 -9 6 -5 11569.5 957.683 1 -9 6 -6 588.366 252.685 1 -9 6 -7 350.185 221.905 1 -9 6 -8-129.003 162.431 1 9 -5 -9 2988.54 535.413 5 9 -5 -8 1475.49 389.517 5 9 -5 -7 438.055 244.768 5 -9 5 6 7047.07 779.748 1 9 -5 -6 6023.19 709.510 5 -9 5 5 8547.32 835.041 1 9 -5 -5 7966.97 781.562 5 -9 5 4 10031.6 901.135 1 9 -5 -4 9454.16 803.776 5 9 -5 -3 25.7385 145.406 5 -9 5 3 295.256 213.291 1 9 -5 -2 203.794 136.575 5 -9 5 2-151.760 190.043 1 9 -5 -1 653.405 178.927 5 -9 5 1 594.944 239.663 1 -9 5 0 7042.70 729.243 1 9 -5 0 6762.32 472.455 5 -9 5 -1 339.253 178.266 1 -9 5 -2 1387.75 325.618 1 -9 5 -3 342.208 218.242 1 -9 5 -4 4183.12 554.115 1 -9 5 -5 1120.14 328.801 1 -9 5 -6 666.452 252.334 1 -9 5 -7 5254.08 652.465 1 -9 5 -8 1240.47 339.199 1 -9 5 -9 1787.77 409.073 1 9 -4 -10 1797.94 455.667 5 9 -4 -9 4082.09 652.031 5 9 -4 -8 6214.71 766.106 5 9 -4 -7 1546.05 383.920 5 9 -4 -6 99.5788 158.167 5 -9 4 6 491.089 247.068 1 9 -4 -5 166.954 151.572 5 -9 4 5 221.152 147.187 1 -9 4 4 7034.63 760.517 1 9 -4 -4 5867.26 652.772 5 9 -4 -3 7276.82 695.000 5 -9 4 3 6891.19 744.143 1 9 -4 -2 9083.28 748.396 5 -9 4 2 8573.30 809.814 1 9 -4 -1 34136.6 1451.96 5 -9 4 1 31745.8 1618.88 1 -9 4 0 21944.0 1314.77 1 9 -4 0 21470.1 994.282 5 9 -4 1 845.976 167.070 5 -9 4 -1 896.438 273.731 1 -9 4 -2-80.8411 149.710 1 -9 4 -3 632.601 227.710 1 -9 4 -4 260.318 192.219 1 -9 4 -5-76.0790 155.057 1 -9 4 -6 193.350 131.746 1 -9 4 -7 1813.83 389.488 1 -9 4 -8 7680.47 790.387 1 -9 4 -9 10055.2 938.242 1 9 -3 -10 10606.2 1019.19 5 9 -3 -9 6661.38 769.926 5 9 -3 -8 699.461 263.549 5 9 -3 -7 501.304 197.998 5 9 -3 -6-107.667 163.152 5 -9 3 6 188.484 141.896 1 9 -3 -5-20.1693 129.226 5 -9 3 5 49.8619 157.430 1 -9 3 4 8205.35 805.035 1 9 -3 -4 7904.88 675.917 5 -9 3 3 23313.0 1372.66 1 9 -3 -3 22691.3 1150.52 5 9 -3 -2 7258.72 612.941 5 -9 3 2 7284.16 739.040 1 9 -3 -1 7958.95 622.630 5 -9 3 1 6812.34 710.570 1 9 -3 0 525.333 154.268 5 -9 3 0 1301.86 319.736 1 9 -3 1 1743.02 262.040 5 -9 3 -1 1004.83 283.348 1 -9 3 -2 22.6660 115.792 1 -9 3 -3 8211.05 766.922 1 -9 3 -4 14870.9 1047.58 1 -9 3 -5 6715.12 701.556 1 -9 3 -6 3534.19 511.909 1 -9 3 -7-134.654 157.172 1 -9 3 -8 664.148 246.258 1 9 -3 8 715.802 230.403 2 9 -3 9 287.980 172.124 2 -9 3 -9 195.446 157.150 1 9 -3 10 184.968 132.514 2 -9 3 -10 140.244 136.953 1 9 -2 -10 4380.34 599.316 5 9 -2 -9 2357.78 414.702 5 9 -2 -8 5233.70 596.613 5 9 -2 -7 167.087 154.671 5 9 -2 -6 1889.09 330.747 5 -9 2 5 23729.1 1422.85 1 9 -2 -5 23831.6 1174.38 5 -9 2 4 20087.7 1283.43 1 9 -2 -4 21749.0 1063.36 5 -9 2 3 3265.36 500.347 1 9 -2 -3 2862.34 357.910 5 -9 2 2 2605.01 461.025 1 9 -2 -2 2979.14 351.804 5 9 -2 -1 26.9347 74.4854 5 -9 2 1 283.300 208.196 1 -9 2 0 65.2531 136.852 1 9 -2 0 134.076 99.2459 5 9 -2 1-23.2429 73.6883 5 -9 2 -1 72.6078 123.244 1 -9 2 -2-2.69781 155.133 1 -9 2 -3 6974.30 703.760 1 -9 2 -4 21443.3 1265.14 1 9 -2 4 21893.4 1163.23 2 -9 2 -5 17383.4 1136.98 1 9 -2 5 17962.4 1053.43 2 -9 2 -6 1241.64 314.916 1 9 -2 6 604.841 189.399 2 -9 2 -7 106.353 122.843 1 9 -2 7 113.037 114.992 2 -9 2 -8-136.688 140.283 1 9 -2 8 161.799 142.048 2 -9 2 -9 749.733 253.264 1 9 -2 9 1397.83 303.413 2 -9 2 -10 131.717 141.747 1 9 -2 10 213.010 126.575 4 9 -1 -10 2144.86 391.007 5 9 -1 -9 661.361 229.377 5 9 -1 -8 683.457 223.515 5 9 -1 -7 394.833 172.654 5 9 -1 -6 9923.43 741.692 5 9 -1 -5 17011.4 959.607 5 -9 1 4 7228.04 748.499 1 9 -1 -4 7155.99 582.770 5 9 -1 -3 269.992 136.164 5 -9 1 3 9.49503 140.054 1 -9 1 2 200.203 184.161 1 9 -1 -2 325.071 107.579 5 9 -1 -1 4297.72 402.326 5 -9 1 1 4443.88 563.039 1 -9 1 0 1911.79 379.124 1 9 -1 0 1992.63 263.012 5 -9 1 -1 4822.04 574.229 1 9 -1 1 4664.96 375.884 5 9 -1 2 25983.4 1253.49 2 -9 1 -2 24608.7 1351.36 1 9 -1 3 28945.8 1347.41 2 -9 1 -3 26920.6 1428.14 1 -9 1 -4 94.9114 130.100 1 9 -1 4 418.299 185.548 2 -9 1 -5 2403.90 412.025 1 9 -1 5 3160.82 438.448 2 -9 1 -6 597.500 214.004 1 9 -1 6 855.345 259.491 2 -9 1 -7 5041.59 608.108 1 9 -1 7 5477.74 591.938 2 -9 1 -8 10726.8 884.022 1 9 -1 8 10967.7 869.962 2 -9 1 -9 12104.6 955.299 1 9 -1 9 11034.1 789.767 4 9 0 -10 175.181 127.715 5 9 0 -9 621.257 229.173 5 9 0 -8 5830.52 618.417 5 9 0 -7 3474.41 454.934 5 9 0 -6 4261.11 492.384 5 9 0 -5 869.255 228.355 5 9 0 -4 774.903 214.501 5 -9 0 3 1940.17 381.940 1 9 0 -3 2044.51 308.507 5 9 0 -2 206.843 128.594 5 -9 0 2-29.4973 129.754 1 -9 0 1 3263.71 466.540 1 9 0 -1 3268.70 361.827 5 9 0 0 6852.51 615.211 2 9 0 0 6116.15 474.836 5 -9 0 0 6588.89 677.015 1 9 0 1 4835.39 518.967 2 9 0 1 4641.55 391.650 5 -9 0 -1 4717.84 566.829 1 -9 0 -2 989.837 260.928 1 9 0 2 1195.99 269.346 2 9 0 3 4762.57 529.581 2 -9 0 -3 4770.77 570.022 1 9 0 4 2903.71 426.031 2 -9 0 -4 3707.44 497.291 1 9 0 5 10160.2 806.043 2 -9 0 -5 9548.79 806.999 1 9 0 6 10689.8 841.390 2 -9 0 -6 9999.11 838.827 1 9 0 7 6163.04 653.714 2 -9 0 -7 5726.39 636.795 1 9 1 -9 5066.58 593.511 5 9 1 -8 8170.08 729.610 5 9 1 -7 3025.07 434.982 5 9 1 -6 164.714 133.119 5 9 1 -5-166.895 123.154 5 9 1 -4 58.6742 101.982 5 9 1 -3 503.124 178.181 5 -9 -1 2 9413.76 823.757 1 9 1 -2 9896.21 686.085 5 -9 -1 1 15619.4 1056.06 1 9 1 -1 12856.7 859.332 2 9 1 -1 14168.4 805.908 5 9 1 0 1534.02 245.151 5 -9 -1 0 1410.22 326.449 1 9 1 0 1629.43 310.527 2 9 1 1 216.590 139.836 2 -9 -1 -1 536.287 210.698 1 -9 -1 -2 221.117 165.492 1 9 1 2 207.837 119.425 2 -9 -1 -3 691.095 234.090 1 9 1 3 369.321 176.460 2 -9 -1 -4 738.442 226.365 1 9 1 4 871.796 255.504 2 9 1 5 4166.70 527.846 2 -9 -1 -5 3219.29 460.004 1 9 2 -9 1820.96 361.924 5 9 2 -8 180.531 118.761 5 9 2 -7 436.913 181.357 5 9 2 -6 1469.47 322.992 5 9 2 -5-135.528 127.079 5 9 2 -4 9512.02 736.495 5 9 2 -3 19481.8 1052.56 5 9 2 -2 11724.4 814.936 2 9 2 -2 11331.6 769.228 5 9 2 -1 9596.51 744.826 2 9 2 -1 9028.46 662.789 5 -9 -2 0 1556.93 326.531 1 9 2 0 1979.51 302.595 5 9 2 0 1864.49 332.467 2 9 2 1 689.409 226.382 2 -9 -2 -1 718.995 215.601 1 -9 -2 -2 112.960 111.465 1 9 2 2 288.986 188.222 2 9 2 3 1536.85 324.914 2 9 2 4 2420.90 401.502 2 9 3 -8-26.7049 102.553 5 9 3 -7-37.7294 118.537 5 9 3 -6 2015.33 373.471 5 9 3 -5 17347.6 1068.31 5 9 3 -4 9860.50 772.773 5 9 3 -3 3681.23 456.917 2 9 3 -3 4022.88 488.259 5 9 3 -2 1000.62 243.538 5 9 3 -2 1505.40 293.413 2 9 3 -1 480.335 178.724 5 9 3 -1 364.834 165.101 2 9 3 0 234.649 109.930 5 9 3 0 215.959 150.672 2 9 3 1 1751.67 344.666 2 9 3 2 5275.94 589.293 2 9 4 -6 4423.15 553.066 5 9 4 -5 4993.56 585.955 5 9 4 -4 730.766 236.711 5 9 4 -4 747.029 203.089 2 9 4 -3-351.890 164.638 5 9 4 -3-49.7621 106.475 2 9 4 -2 459.863 179.362 5 9 4 -2 302.606 164.306 2 9 4 -1 619.925 195.733 5 9 4 -1 1117.22 268.793 2 9 4 0 1488.45 326.909 2 9 5 -4 323.259 163.589 5 9 5 -4 173.806 120.761 2 9 5 -3 599.544 205.269 5 9 5 -3 439.245 182.095 2 9 5 -2 1157.41 270.785 5 9 5 -2 972.156 261.472 2 9 5 -1 2409.25 397.232 5 10 -9 -6 1309.49 348.585 3 10 -9 -5 3111.81 480.848 3 -10 8 4 3321.87 572.386 1 -10 8 3 270.139 196.340 1 -10 8 2 273.317 222.403 1 -10 8 1 3209.78 548.690 1 -10 8 0 7026.18 809.733 1 -10 8 -1 2005.07 437.455 1 -10 8 -2 1811.82 439.538 1 10 -7 -7 1374.55 313.329 5 10 -7 -6 3929.51 508.692 5 10 -7 -5 1330.45 289.548 5 -10 7 5 839.704 310.709 1 10 -7 -4 344.707 149.507 5 -10 7 4 517.183 258.850 1 -10 7 3 975.933 322.148 1 -10 7 2 1013.77 331.472 1 -10 7 1 8475.39 877.620 1 -10 7 0 2587.18 493.664 1 -10 7 -1 92.3299 164.177 1 -10 7 -2 744.613 279.814 1 -10 7 -3 1863.51 399.279 1 -10 7 -4 1656.99 390.532 1 10 -6 -8 82.0369 129.590 5 10 -6 -7 3096.62 490.475 5 10 -6 -6 1706.92 355.279 5 -10 6 6 1465.81 370.426 1 10 -6 -5 77.4907 109.040 5 -10 6 5 83.2015 180.351 1 -10 6 4 5998.67 745.934 1 10 -6 -4 6068.99 582.360 5 10 -6 -3 7876.87 634.097 5 -10 6 3 7396.06 821.336 1 10 -6 -2 4518.90 452.423 5 -10 6 2 4690.31 642.063 1 -10 6 1 978.052 307.242 1 -10 6 0 243.267 154.495 1 -10 6 -1 1920.19 413.772 1 -10 6 -2 179.032 195.714 1 -10 6 -3 3319.16 546.161 1 -10 6 -4 4419.19 625.963 1 -10 6 -5 2410.24 471.875 1 10 -5 -8-239.968 192.822 5 10 -5 -7-348.805 270.641 5 -10 5 6 5771.90 754.414 1 10 -5 -6 5321.81 684.517 5 -10 5 5 14617.8 1177.35 1 10 -5 -5 11294.4 971.414 5 -10 5 4 6466.62 768.826 1 10 -5 -4 6373.32 674.417 5 10 -5 -3 166.116 125.936 5 -10 5 3 272.042 226.661 1 10 -5 -2 1849.03 312.023 5 -10 5 2 1383.30 356.252 1 -10 5 1 2003.20 435.342 1 -10 5 0 201.648 227.965 1 -10 5 -1-268.128 185.821 1 -10 5 -2 604.185 242.864 1 -10 5 -3 9272.00 897.462 1 -10 5 -4 8354.79 846.484 1 -10 5 -5 2091.64 439.199 1 -10 5 -6-19.3425 116.207 1 10 -4 -8-21.5843 100.068 5 10 -4 -7-353.554 227.575 5 10 -4 -6 4003.72 605.932 5 -10 4 6 4692.70 687.028 1 -10 4 5 7411.94 829.951 1 10 -4 -5 5189.34 663.108 5 10 -4 -4 2320.80 428.338 5 -10 4 4 2821.01 517.069 1 10 -4 -3 2204.01 403.644 5 -10 4 3 2342.18 477.410 1 10 -4 -2-58.9825 171.865 5 -10 4 2 220.631 172.077 1 10 -4 -1 2620.29 385.181 5 -10 4 1 2066.69 427.765 1 -10 4 0 8859.00 867.864 1 -10 4 -1 13813.7 1087.07 1 -10 4 -2 24134.6 1464.10 1 -10 4 -3 22605.6 1416.91 1 -10 4 -4 774.014 285.165 1 -10 4 -5 123.045 189.979 1 -10 4 -6 26.7755 143.929 1 -10 4 -7-326.029 198.480 1 10 -3 -9-31.0679 172.196 5 10 -3 -8 1371.31 363.333 5 10 -3 -7 3219.12 506.586 5 10 -3 -6 5386.77 643.254 5 10 -3 -5-1.83092 160.935 5 -10 3 5 270.306 202.208 1 10 -3 -4-112.761 185.063 5 -10 3 4-1.13085 196.265 1 -10 3 3-86.2393 171.265 1 10 -3 -3-30.4150 123.423 5 10 -3 -2 13547.9 912.038 5 -10 3 2 14181.8 1108.90 1 10 -3 -1 4266.70 484.646 5 -10 3 1 4774.30 637.617 1 -10 3 0 4064.95 579.423 1 -10 3 -1 2813.75 483.275 1 -10 3 -2 1352.42 331.689 1 -10 3 -3 2406.37 447.414 1 -10 3 -4 278.174 192.973 1 -10 3 -5 2358.17 449.628 1 -10 3 -6 5415.76 685.955 1 -10 3 -7 8404.71 850.690 1 -10 3 -8 2432.05 463.712 1 10 -2 -9 1802.56 386.470 5 10 -2 -8 220.022 145.995 5 10 -2 -7-40.5842 118.473 5 10 -2 -6 226.798 152.264 5 10 -2 -5 2699.01 398.080 5 -10 2 5 2419.08 471.774 1 -10 2 4 12334.5 1053.42 1 10 -2 -4 12327.5 834.794 5 -10 2 3 3100.52 528.635 1 10 -2 -3 3155.13 406.282 5 -10 2 2 21906.5 1387.33 1 10 -2 -2 23491.2 1109.26 5 10 -2 -1 3344.14 376.645 5 -10 2 1 4254.91 601.367 1 -10 2 0 744.666 278.410 1 -10 2 -1-56.7715 142.272 1 -10 2 -2 69.5581 116.101 1 -10 2 -3 812.780 276.983 1 -10 2 -4 798.493 280.656 1 -10 2 -5 8129.23 816.440 1 -10 2 -6 2060.87 430.180 1 -10 2 -7 400.238 241.328 1 -10 2 -8 531.479 222.596 1 10 -1 -9 690.401 238.804 5 10 -1 -8-67.8163 68.2610 5 10 -1 -7 483.230 176.029 5 10 -1 -6 362.972 176.444 5 10 -1 -5 975.795 249.141 5 -10 1 4 9148.67 899.408 1 10 -1 -4 8353.40 665.332 5 -10 1 3 3360.19 554.149 1 10 -1 -3 3545.86 417.402 5 -10 1 2 6041.87 715.258 1 10 -1 -2 6063.58 527.517 5 -10 1 1-43.5606 119.735 1 -10 1 0 1228.34 327.128 1 -10 1 -1 2472.31 446.010 1 -10 1 -2 3321.23 518.502 1 10 -1 3 5234.77 577.230 2 -10 1 -3 4524.67 598.598 1 10 -1 4 3466.57 480.780 2 -10 1 -4 3050.40 500.893 1 -10 1 -5 6575.25 734.038 1 -10 1 -6 2072.54 418.309 1 -10 1 -7 363.011 131.032 1 10 0 -8 487.213 167.028 5 10 0 -7 336.058 190.193 5 10 0 -6 7673.59 686.525 5 10 0 -5 16226.4 992.287 5 10 0 -4 6690.98 604.480 5 10 0 -3 306.118 118.420 5 -10 0 3 352.326 198.435 1 10 0 -2 50.6599 86.8399 5 -10 0 2-294.320 179.669 1 -10 0 1 130.870 146.097 1 -10 0 0 282.652 172.309 1 -10 0 -1 995.806 293.136 1 10 0 1 1121.36 281.166 2 -10 0 -2 1365.69 338.559 1 10 0 2 424.357 216.104 2 -10 0 -3 1365.64 339.422 1 10 0 3 1190.00 282.311 2 -10 0 -4 864.150 258.593 1 -10 0 -5 43.3559 101.272 1 10 1 -8 3431.81 494.141 5 10 1 -7 7271.27 698.461 5 10 1 -6 3429.45 464.291 5 10 1 -5 1302.95 289.699 5 10 1 -4-170.736 122.237 5 10 1 -3-251.568 139.660 5 10 1 -2 1541.12 281.277 5 -10 -1 1 2361.07 447.129 1 -10 -1 0 2097.19 417.886 1 10 1 0 2837.42 430.751 2 -10 -1 -1 3161.27 494.597 1 10 1 1 3845.51 504.880 2 -10 -1 -2 1153.22 301.006 1 10 2 -7 2658.10 431.842 5 10 2 -6 89.5701 129.070 5 10 2 -5 44.0413 107.213 5 10 2 -4-55.3402 113.917 5 10 2 -3 1053.70 258.297 5 10 2 -2 3250.29 421.434 5 10 2 -1 5794.06 612.816 2 10 3 -5 3663.94 498.858 5 10 3 -4 5192.83 580.113 5 10 3 -3 5271.81 575.230 5 11 -7 -6 2541.87 412.181 5 11 -7 -5 631.224 209.167 5 11 -6 -6 2317.51 410.684 5 11 -6 -5 208.096 134.034 5 11 -6 -4 1575.70 309.511 5 11 -5 -7 968.044 346.478 5 11 -5 -6 14.6669 112.861 5 11 -5 -5 879.811 279.634 5 11 -5 -4 6005.45 670.053 5 -11 5 1 436.264 285.521 1 -11 5 0 623.153 274.222 1 -11 5 -1 306.709 208.000 1 11 -4 -7 534.975 202.131 5 11 -4 -6 2430.74 490.547 5 11 -4 -5 4276.32 631.520 5 11 -4 -4 5239.61 658.282 5 -11 4 3 244.732 205.134 1 -11 4 2 895.196 309.843 1 -11 4 1 153.518 161.631 1 -11 4 0 242.067 165.262 1 -11 4 -1 153.464 190.122 1 -11 4 -2 1260.87 380.026 1 -11 4 -3 4766.48 658.605 1 11 -3 -7 194.119 136.131 5 11 -3 -6 625.611 234.358 5 11 -3 -5 3637.64 540.919 5 11 -3 -4 819.839 250.304 5 -11 3 3 108.078 187.228 1 -11 3 2 229.440 193.419 1 -11 3 1 369.115 231.653 1 -11 3 0 1368.79 386.557 1 -11 3 -1 4258.63 638.175 1 -11 3 -2 3171.08 535.638 1 -11 3 -3 1435.14 369.956 1 -11 3 -4 1373.01 391.799 1 11 -2 -7 2480.04 434.660 5 11 -2 -6 2003.28 386.240 5 11 -2 -5 122.892 115.301 5 11 -2 -4 738.606 206.646 5 -11 2 4 218.111 188.029 1 -11 2 3 413.548 248.960 1 -11 2 2 3872.34 615.367 1 -11 2 1 7283.01 822.357 1 -11 2 0 5585.46 728.322 1 -11 2 -1 937.906 291.728 1 -11 2 -2 1457.83 387.562 1 -11 2 -3 773.653 285.982 1 -11 2 -4 2815.01 510.102 1 -11 2 -5 1103.97 328.744 1 11 -1 -7 135.848 117.760 5 11 -1 -6 170.533 115.798 5 11 -1 -5-12.0576 81.2216 5 11 -1 -4 850.150 231.817 5 -11 1 3 4071.15 637.636 1 -11 1 2 1203.22 341.450 1 -11 1 1-223.758 204.095 1 -11 1 0 1360.73 358.749 1 -11 1 -1 640.786 276.241 1 -11 1 -2 355.738 194.484 1 -11 1 -3 1415.79 376.243 1 -11 1 -4 6318.42 746.441 1 11 0 -6 193.561 168.070 5 11 0 -5 1319.02 295.308 5 -11 0 2 5260.03 694.187 1 -11 0 1 775.339 280.805 1 -11 0 0 438.461 234.016 1 -11 0 -1 59.2112 111.267 1 -11 0 -2 672.652 267.894 1 11 1 -5 8201.28 739.366 5 -11 -1 0 1950.80 426.981 1 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 66380 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu Cu 0.0000 0.0000 0.0000 0.0141(2) Uani 1 2 d S . P . . N1A N 0.2544(4) 0.3929(3) -0.0718(3) 0.0182(7) Uani 1 1 d D . . . . H1A H 0.261(5) 0.4794(17) -0.069(4) 0.027 Uiso 1 1 d D U . . . C2A C 0.1320(4) 0.3015(4) -0.0354(3) 0.0182(8) Uani 1 1 d . . . . . H2A H 0.0443 0.3255 -0.0084 0.022 Uiso 1 1 calc R U . . . N3A N 0.1508(4) 0.1730(3) -0.0425(2) 0.0158(6) Uani 1 1 d . . . . . C4A C 0.2929(4) 0.1841(4) -0.0853(3) 0.0169(7) Uani 1 1 d . . . . . H4A H 0.3369 0.1081 -0.0999 0.020 Uiso 1 1 calc R U . . . C5A C 0.3604(4) 0.3213(4) -0.1032(3) 0.0161(7) Uani 1 1 d . . . . . C6A C 0.5095(4) 0.3868(4) -0.1462(3) 0.0168(7) Uani 1 1 d . . . . . C7A C 0.5389(5) 0.5155(4) -0.1861(3) 0.0249(9) Uani 1 1 d . . . . . H7A H 0.4604 0.5634 -0.1856 0.030 Uiso 1 1 calc R U . . . C8A C 0.6809(5) 0.5739(4) -0.2263(4) 0.0301(10) Uani 1 1 d . . . . . H8A H 0.7003 0.6624 -0.2519 0.036 Uiso 1 1 calc R U . . . C9A C 0.7961(5) 0.5033(4) -0.2294(3) 0.0271(9) Uani 1 1 d . . . . . H9A H 0.8929 0.5426 -0.2582 0.032 Uiso 1 1 calc R U . . . C10A C 0.7681(5) 0.3757(4) -0.1902(3) 0.0238(8) Uani 1 1 d . . . . . H10A H 0.8460 0.3272 -0.1921 0.029 Uiso 1 1 calc R U . . . C11A C 0.6261(5) 0.3179(4) -0.1480(3) 0.0198(8) Uani 1 1 d . . . . . H11A H 0.6085 0.2310 -0.1203 0.024 Uiso 1 1 calc R U . . . N1B N -0.3739(4) -0.0806(3) -0.2365(3) 0.0197(7) Uani 1 1 d D . . . . H1B H -0.4731(13) -0.103(5) -0.242(4) 0.030 Uiso 1 1 d D U . . . C2B C -0.3095(4) -0.0665(4) -0.1371(3) 0.0186(8) Uani 1 1 d . . . . . H2B H -0.3689 -0.0903 -0.0795 0.022 Uiso 1 1 calc R U . . . N3B N -0.1521(4) -0.0150(3) -0.1289(2) 0.0166(6) Uani 1 1 d . . . . . C4B C -0.1152(5) 0.0046(4) -0.2297(3) 0.0210(8) Uani 1 1 d . . . . . H4B H -0.0104 0.0416 -0.2486 0.025 Uiso 1 1 calc R U . . . C5B C -0.2521(5) -0.0370(4) -0.2985(3) 0.0212(8) Uani 1 1 d . . . . . C6B C -0.2824(5) -0.0466(5) -0.4140(3) 0.0281(9) Uani 1 1 d . . . . . C7B C -0.4178(6) -0.1482(5) -0.4710(4) 0.0385(11) Uani 1 1 d . . . . . H7B H -0.4911 -0.2114 -0.4349 0.046 Uiso 1 1 calc R U . . . C8B C -0.4463(7) -0.1579(6) -0.5798(4) 0.0470(14) Uani 1 1 d . . . . . H8B H -0.5388 -0.2273 -0.6182 0.056 Uiso 1 1 calc R U . . . C9B C -0.3403(7) -0.0669(7) -0.6316(4) 0.0497(15) Uani 1 1 d . . . . . H9B H -0.3596 -0.0733 -0.7061 0.060 Uiso 1 1 calc R U . . . C10B C -0.2067(7) 0.0332(8) -0.5768(4) 0.0558(16) Uani 1 1 d . . . . . H10B H -0.1341 0.0960 -0.6136 0.067 Uiso 1 1 calc R U . . . C11B C -0.1767(6) 0.0436(7) -0.4675(4) 0.0445(13) Uani 1 1 d . . . . . H11B H -0.0835 0.1129 -0.4299 0.053 Uiso 1 1 calc R U . . . Cl Cl 0.22971(10) -0.22173(9) -0.13429(7) 0.0176(2) Uani 1 1 d . . . . . O1 O 0.1021(3) -0.1595(3) -0.1400(2) 0.0241(6) Uani 1 1 d . . . . . O2 O 0.2815(4) -0.2450(3) -0.2376(2) 0.0324(7) Uani 1 1 d . . . . . O3 O 0.3620(3) -0.1267(3) -0.0618(2) 0.0258(6) Uani 1 1 d . . . . . O4 O 0.1729(3) -0.3566(3) -0.0967(2) 0.0273(7) Uani 1 1 d . . . . . O5 O 0.1278(4) 0.3709(4) 0.6721(3) 0.0465(9) Uani 1 1 d D . . . . H5A H 0.173(6) 0.399(6) 0.616(2) 0.070 Uiso 1 1 d D U . . . H5B H 0.169(6) 0.445(4) 0.718(3) 0.070 Uiso 1 1 d D U . . . O6A O 0.099(2) 0.3508(16) 0.4575(13) 0.075(3) Uani 0.3 1 d D U P . . O6B O 0.2741(18) 0.4773(14) 0.4891(12) 0.075(3) Uani 0.35 1 d . U 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 Cu 0.0148(3) 0.0139(3) 0.0131(3) 0.0031(2) -0.0003(2) 0.0038(2) N1A 0.0202(16) 0.0126(15) 0.0237(16) 0.0031(13) 0.0033(13) 0.0077(13) C2A 0.0185(18) 0.0183(18) 0.0183(18) 0.0036(14) 0.0008(14) 0.0063(15) N3A 0.0190(15) 0.0153(15) 0.0130(15) 0.0021(12) 0.0007(12) 0.0054(12) C4A 0.0194(18) 0.0174(18) 0.0155(17) 0.0019(14) 0.0015(14) 0.0086(14) C5A 0.0182(18) 0.0152(17) 0.0153(17) 0.0004(14) -0.0016(14) 0.0073(14) C6A 0.0184(18) 0.0163(18) 0.0134(17) -0.0016(14) -0.0006(14) 0.0043(14) C7A 0.023(2) 0.0204(19) 0.034(2) 0.0061(17) 0.0053(17) 0.0093(16) C8A 0.029(2) 0.023(2) 0.040(2) 0.0119(18) 0.0086(19) 0.0063(17) C9A 0.020(2) 0.029(2) 0.028(2) 0.0007(17) 0.0045(16) 0.0031(17) C10A 0.0181(19) 0.028(2) 0.024(2) -0.0010(16) -0.0020(16) 0.0093(16) C11A 0.0244(19) 0.0177(18) 0.0168(18) -0.0001(14) -0.0024(15) 0.0082(15) N1B 0.0143(15) 0.0232(16) 0.0208(17) 0.0002(13) -0.0024(13) 0.0071(13) C2B 0.0192(18) 0.0209(18) 0.0171(18) 0.0035(15) 0.0029(15) 0.0080(15) N3B 0.0187(15) 0.0162(15) 0.0158(15) 0.0021(12) 0.0011(12) 0.0072(12) C4B 0.0214(19) 0.030(2) 0.0148(18) 0.0066(15) 0.0020(15) 0.0112(16) C5B 0.026(2) 0.026(2) 0.0156(19) 0.0019(15) 0.0019(15) 0.0144(16) C6B 0.034(2) 0.044(3) 0.016(2) 0.0036(17) -0.0006(17) 0.027(2) C7B 0.050(3) 0.040(3) 0.025(2) -0.003(2) -0.011(2) 0.021(2) C8B 0.066(4) 0.057(3) 0.022(2) -0.007(2) -0.012(2) 0.035(3) C9B 0.064(4) 0.086(4) 0.017(2) -0.003(2) -0.003(2) 0.056(3) C10B 0.050(3) 0.105(5) 0.028(3) 0.026(3) 0.014(2) 0.040(3) C11B 0.032(3) 0.080(4) 0.023(2) 0.015(2) 0.0013(19) 0.018(3) Cl 0.0170(4) 0.0143(4) 0.0222(5) 0.0017(3) 0.0017(3) 0.0064(3) O1 0.0200(13) 0.0202(14) 0.0355(16) 0.0053(12) 0.0013(12) 0.0113(11) O2 0.0301(16) 0.0406(18) 0.0251(15) -0.0008(13) 0.0067(13) 0.0106(14) O3 0.0187(13) 0.0233(14) 0.0318(16) -0.0039(12) -0.0028(12) 0.0062(11) O4 0.0230(14) 0.0190(14) 0.0440(18) 0.0125(12) 0.0050(13) 0.0092(11) O5 0.045(2) 0.048(2) 0.0366(19) -0.0190(16) -0.0064(16) 0.0122(17) O6A 0.096(6) 0.057(4) 0.084(5) 0.037(4) 0.033(5) 0.028(4) O6B 0.096(6) 0.057(4) 0.084(5) 0.037(4) 0.033(5) 0.028(4) 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 '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 N3A Cu N3A 180.0 . 2 ? N3A Cu N3B 90.99(12) . 2 ? N3A Cu N3B 89.01(12) 2 2 ? N3A Cu N3B 89.01(12) . . ? N3A Cu N3B 90.99(12) 2 . ? N3B Cu N3B 180.0 2 . ? C2A N1A C5A 108.7(3) . . ? C2A N1A H1A 121(3) . . ? C5A N1A H1A 130(3) . . ? N3A C2A N1A 110.4(3) . . ? N3A C2A H2A 124.8 . . ? N1A C2A H2A 124.8 . . ? C2A N3A C4A 106.2(3) . . ? C2A N3A Cu 125.8(3) . . ? C4A N3A Cu 128.0(2) . . ? C5A C4A N3A 109.7(3) . . ? C5A C4A H4A 125.1 . . ? N3A C4A H4A 125.1 . . ? C4A C5A N1A 104.9(3) . . ? C4A C5A C6A 130.7(3) . . ? N1A C5A C6A 124.5(3) . . ? C11A C6A C7A 118.8(3) . . ? C11A C6A C5A 119.0(3) . . ? C7A C6A C5A 122.3(3) . . ? C8A C7A C6A 120.6(4) . . ? C8A C7A H7A 119.7 . . ? C6A C7A H7A 119.7 . . ? C7A C8A C9A 120.3(4) . . ? C7A C8A H8A 119.9 . . ? C9A C8A H8A 119.9 . . ? C10A C9A C8A 119.5(4) . . ? C10A C9A H9A 120.2 . . ? C8A C9A H9A 120.2 . . ? C9A C10A C11A 120.3(4) . . ? C9A C10A H10A 119.9 . . ? C11A C10A H10A 119.9 . . ? C10A C11A C6A 120.5(4) . . ? C10A C11A H11A 119.7 . . ? C6A C11A H11A 119.7 . . ? C2B N1B C5B 108.4(3) . . ? C2B N1B H1B 113(3) . . ? C5B N1B H1B 138(3) . . ? N3B C2B N1B 111.2(3) . . ? N3B C2B H2B 124.4 . . ? N1B C2B H2B 124.4 . . ? C2B N3B C4B 105.7(3) . . ? C2B N3B Cu 126.1(3) . . ? C4B N3B Cu 127.6(2) . . ? C5B C4B N3B 109.8(3) . . ? C5B C4B H4B 125.1 . . ? N3B C4B H4B 125.1 . . ? C4B C5B N1B 104.9(3) . . ? C4B C5B C6B 132.9(4) . . ? N1B C5B C6B 122.2(4) . . ? C11B C6B C7B 119.0(4) . . ? C11B C6B C5B 120.5(4) . . ? C7B C6B C5B 120.5(4) . . ? C8B C7B C6B 120.6(5) . . ? C8B C7B H7B 119.7 . . ? C6B C7B H7B 119.7 . . ? C9B C8B C7B 119.5(5) . . ? C9B C8B H8B 120.2 . . ? C7B C8B H8B 120.2 . . ? C10B C9B C8B 120.6(4) . . ? C10B C9B H9B 119.7 . . ? C8B C9B H9B 119.7 . . ? C9B C10B C11B 120.4(6) . . ? C9B C10B H10B 119.8 . . ? C11B C10B H10B 119.8 . . ? C6B C11B C10B 119.9(5) . . ? C6B C11B H11B 120.1 . . ? C10B C11B H11B 120.1 . . ? O1 Cl O3 109.46(17) . . ? O1 Cl O4 108.85(16) . . ? O3 Cl O4 109.49(17) . . ? O1 Cl O2 110.20(18) . . ? O3 Cl O2 109.37(17) . . ? O4 Cl O2 109.44(18) . . ? H5A O5 H5B 101(4) . . ? 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 Cu N3A 2.000(3) . ? Cu N3A 2.000(3) 2 ? Cu N3B 2.018(3) 2 ? Cu N3B 2.018(3) . ? N1A C2A 1.345(5) . ? N1A C5A 1.385(5) . ? N1A H1A 0.839(10) . ? C2A N3A 1.326(5) . ? C2A H2A 0.9500 . ? N3A C4A 1.385(5) . ? C4A C5A 1.370(5) . ? C4A H4A 0.9500 . ? C5A C6A 1.465(5) . ? C6A C11A 1.396(5) . ? C6A C7A 1.398(5) . ? C7A C8A 1.383(6) . ? C7A H7A 0.9500 . ? C8A C9A 1.398(6) . ? C8A H8A 0.9500 . ? C9A C10A 1.384(6) . ? C9A H9A 0.9500 . ? C10A C11A 1.394(6) . ? C10A H10A 0.9500 . ? C11A H11A 0.9500 . ? N1B C2B 1.331(5) . ? N1B C5B 1.382(5) . ? N1B H1B 0.833(10) . ? C2B N3B 1.322(5) . ? C2B H2B 0.9500 . ? N3B C4B 1.380(5) . ? C4B C5B 1.367(5) . ? C4B H4B 0.9500 . ? C5B C6B 1.472(5) . ? C6B C11B 1.377(7) . ? C6B C7B 1.395(7) . ? C7B C8B 1.386(7) . ? C7B H7B 0.9500 . ? C8B C9B 1.369(9) . ? C8B H8B 0.9500 . ? C9B C10B 1.369(9) . ? C9B H9B 0.9500 . ? C10B C11B 1.393(7) . ? C10B H10B 0.9500 . ? C11B H11B 0.9500 . ? Cl O1 1.441(3) . ? Cl O3 1.441(3) . ? Cl O4 1.441(3) . ? Cl O2 1.443(3) . ? O5 H5A 0.885(15) . ? O5 H5B 0.847(14) . ? O6A O6B 1.66(2) . ? _cod_database_fobs_code 2023223