#------------------------------------------------------------------------------ #$Date: 2022-03-08 12:44:39 +0200 (Tue, 08 Mar 2022) $ #$Revision: 273534 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/10/46/8104691.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_8104691 loop_ _publ_author_name 'Zhang, Ya-Wen' 'Wang, Xin-Ling' 'Yang, Jing' 'Wang, Xia' 'Yuan, Xian-Xian' 'Lv, Xin-Ya' _publ_section_title ; Crystal structure of catena-poly[(\m2-methanolato-\k2 O:O)-(\m2-1-((2-methyl-1H-benzo[d]imidazol-1-yl)methyl)-1H-benzo[d][1,2,3]triazole-\k2N:N′)-(thiocyanato-\k1 N)copper(II)] 0.25 hydrate, C17H16CuN6OS ⋅ 0.5H2O ; _journal_issue 4 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 721 _journal_page_last 723 _journal_paper_doi 10.1515/ncrs-2021-0051 _journal_volume 236 _journal_year 2021 _chemical_formula_moiety '2(C34 H32 Cu2 N12 O2 S2), H2 O' _chemical_formula_sum 'C68 H66 Cu4 N24 O5 S4' _chemical_formula_weight 1681.84 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _cell_angle_alpha 90 _cell_angle_beta 103.918(4) _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 10.3523(4) _cell_length_b 18.2609(9) _cell_length_c 9.9688(4) _cell_measurement_reflns_used 2731 _cell_measurement_temperature 291(2) _cell_measurement_theta_max 66.9500 _cell_measurement_theta_min 4.3948 _cell_volume 1829.20(14) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 291.15 _diffrn_detector_area_resol_mean 16.2312 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -37.00 -3.00 1.0000 13.0000 omega____ theta____ kappa____ phi______ frames - -33.5000 37.0000 150.0000 34 #__ type_ start__ end____ width___ exp.time_ 2 omega -28.00 15.00 1.0000 13.0000 omega____ theta____ kappa____ phi______ frames - -33.5000 111.0000 -150.0000 43 #__ type_ start__ end____ width___ exp.time_ 3 omega 2.00 38.00 1.0000 13.0000 omega____ theta____ kappa____ phi______ frames - -33.5000 37.0000 150.0000 36 #__ type_ start__ end____ width___ exp.time_ 4 omega -52.00 -24.00 1.0000 13.0000 omega____ theta____ kappa____ phi______ frames - -33.5000 57.0000 -60.0000 28 #__ type_ start__ end____ width___ exp.time_ 5 omega -59.00 -31.00 1.0000 13.0000 omega____ theta____ kappa____ phi______ frames - -33.5000 111.0000 0.0000 28 #__ type_ start__ end____ width___ exp.time_ 6 omega -11.00 80.00 1.0000 13.0000 omega____ theta____ kappa____ phi______ frames - 54.0000 -37.0000 -60.0000 91 #__ type_ start__ end____ width___ exp.time_ 7 omega -7.00 80.00 1.0000 13.0000 omega____ theta____ kappa____ phi______ frames - 54.0000 -77.0000 -120.0000 87 #__ type_ start__ end____ width___ exp.time_ 8 omega 21.00 46.00 1.0000 13.0000 omega____ theta____ kappa____ phi______ frames - 54.0000 82.0000 91.0000 25 #__ type_ start__ end____ width___ exp.time_ 9 omega 22.00 47.00 1.0000 13.0000 omega____ theta____ kappa____ phi______ frames - 54.0000 81.0000 -159.0000 25 #__ type_ start__ end____ width___ exp.time_ 10 omega 32.00 75.00 1.0000 13.0000 omega____ theta____ kappa____ phi______ frames - 54.0000 -125.0000 -180.0000 43 #__ type_ start__ end____ width___ exp.time_ 11 omega 65.00 100.00 1.0000 45.0000 omega____ theta____ kappa____ phi______ frames - 108.0000 -109.0000 173.0000 35 #__ type_ start__ end____ width___ exp.time_ 12 omega 37.00 78.00 1.0000 45.0000 omega____ theta____ kappa____ phi______ frames - 108.0000 -37.0000 -180.0000 41 #__ type_ start__ end____ width___ exp.time_ 13 omega 41.00 92.00 1.0000 45.0000 omega____ theta____ kappa____ phi______ frames - 108.0000 -25.0000 -30.0000 51 #__ type_ start__ end____ width___ exp.time_ 14 omega 78.00 153.00 1.0000 45.0000 omega____ theta____ kappa____ phi______ frames - 108.0000 77.0000 0.0000 75 #__ type_ start__ end____ width___ exp.time_ 15 omega 89.00 122.00 1.0000 45.0000 omega____ theta____ kappa____ phi______ frames - 108.0000 37.0000 0.0000 33 #__ type_ start__ end____ width___ exp.time_ 16 omega 78.00 106.00 1.0000 45.0000 omega____ theta____ kappa____ phi______ frames - 108.0000 -63.0000 -30.0000 28 #__ type_ start__ end____ width___ exp.time_ 17 omega 62.00 93.00 1.0000 45.0000 omega____ theta____ kappa____ phi______ frames - 108.0000 -25.0000 -180.0000 31 #__ type_ start__ end____ width___ exp.time_ 18 omega 56.00 116.00 1.0000 45.0000 omega____ theta____ kappa____ phi______ frames - 108.0000 -111.0000 0.0000 60 #__ type_ start__ end____ width___ exp.time_ 19 omega 48.00 86.00 1.0000 45.0000 omega____ theta____ kappa____ phi______ frames - 108.0000 -37.0000 30.0000 38 #__ type_ start__ end____ width___ exp.time_ 20 omega 99.00 124.00 1.0000 45.0000 omega____ theta____ kappa____ phi______ frames - 108.0000 63.0000 -150.0000 25 #__ type_ start__ end____ width___ exp.time_ 21 omega 148.00 175.00 1.0000 45.0000 omega____ theta____ kappa____ phi______ frames - 108.0000 63.0000 -150.0000 27 #__ type_ start__ end____ width___ exp.time_ 22 omega 50.00 86.00 1.0000 45.0000 omega____ theta____ kappa____ phi______ frames - 108.0000 -37.0000 -120.0000 36 #__ type_ start__ end____ width___ exp.time_ 23 omega 45.00 136.00 1.0000 45.0000 omega____ theta____ kappa____ phi______ frames - 108.0000 -77.0000 -180.0000 91 ; _diffrn_measurement_device_type 'Xcalibur, Eos, Gemini' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.1061068000 _diffrn_orient_matrix_UB_12 -0.0608035000 _diffrn_orient_matrix_UB_13 -0.0307948000 _diffrn_orient_matrix_UB_21 -0.1026477000 _diffrn_orient_matrix_UB_22 0.0553523000 _diffrn_orient_matrix_UB_23 -0.0795846000 _diffrn_orient_matrix_UB_31 0.0413819000 _diffrn_orient_matrix_UB_32 -0.0187893000 _diffrn_orient_matrix_UB_33 -0.1343910000 _diffrn_radiation_monochromator graphite _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0305 _diffrn_reflns_av_unetI/netI 0.0371 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 7722 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 67.107 _diffrn_reflns_theta_max 67.107 _diffrn_reflns_theta_min 4.400 _diffrn_source 'Enhance (Cu) X-ray Source' _diffrn_source_current n/a _diffrn_source_voltage n/a _exptl_absorpt_coefficient_mu 2.930 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.50761 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour blue _exptl_crystal_colour_primary blue _exptl_crystal_density_diffrn 1.527 _exptl_crystal_description prism _exptl_crystal_F_000 862 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.434 _refine_diff_density_min -0.310 _refine_diff_density_rms 0.055 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 251 _refine_ls_number_reflns 3249 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.054 _refine_ls_R_factor_all 0.0549 _refine_ls_R_factor_gt 0.0409 _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^)+(0.0539P)^2^+0.4157P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1020 _refine_ls_wR_factor_ref 0.1099 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2577 _reflns_number_total 3249 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file suppl_j_ncrs-2021-0051_suppl.cif _cod_data_source_block 2 _cod_original_cell_volume 1829.21(14) _cod_database_code 8104691 _chemical_oxdiff_formula 'C11 H10 S O2' _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_max 0.758 _shelx_estimated_absorpt_t_min 0.621 _reflns_odcompleteness_completeness 99.91 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 2. Others Sof(S1A)=1-FVAR(1) Sof(S1)=FVAR(1) Fixed Sof: O2(0.25) H2A(0.25) H2B(0.25) 3.a Riding coordinates: O2(H2A,H2B) 3.b Secondary CH2 refined with riding coordinates: C9(H9A,H9B) 3.c Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15) 3.d Idealised Me refined as rotating group: C8(H8A,H8B,H8C), C17(H17A,H17B,H17C) ; _shelx_res_file ; TITL 20120575 in P21/c #14 20120575.res created by SHELXL-2018/3 at 12:38:02 on 29-Jan-2021 CELL 1.54184 10.352332 18.260914 9.968846 90 103.9181 90 ZERR 1 0.000367 0.000935 0.000371 0 0.0037 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cu N O S UNIT 68 66 4 24 5 4 L.S. 12 PLAN 20 SIZE 0.18 0.16 0.1 TEMP 18 BOND $h conf fmap 2 acta REM REM REM WGHT 0.053900 0.415700 FVAR 5.75590 0.61265 CU1 3 0.528724 0.558177 0.111518 11.00000 0.03945 0.05337 = 0.04185 -0.00343 0.01615 -0.00449 PART 1 S1 6 0.778177 0.763132 0.277986 21.00000 0.06081 0.07226 = 0.10287 -0.03933 0.01798 -0.01504 PART 0 PART 2 S1A 6 0.751066 0.768855 0.269072 -21.00000 0.17450 0.06287 = 0.09661 -0.01421 0.01284 -0.00424 PART 0 O1 5 0.595216 0.518846 -0.039599 11.00000 0.04276 0.05133 = 0.04856 -0.00381 0.02395 -0.00899 N1 4 0.411351 0.604036 0.224017 11.00000 0.04012 0.05900 = 0.03862 -0.00542 0.01122 0.00060 N2 4 0.329521 0.658163 0.385089 11.00000 0.05315 0.06198 = 0.03571 -0.00210 0.00995 0.00975 N3 4 0.283296 0.620166 0.599624 11.00000 0.05086 0.07143 = 0.04159 0.00195 0.01297 0.01537 N4 4 0.381310 0.573560 0.663499 11.00000 0.04852 0.08188 = 0.04861 0.01235 0.01416 0.01248 N5 4 0.329424 0.521496 0.720940 11.00000 0.05032 0.08045 = 0.05116 0.00967 0.01422 0.01139 N6 4 0.649747 0.640576 0.149054 11.00000 0.07167 0.07542 = 0.07910 -0.02717 0.03892 -0.02856 C1 1 0.205246 0.618398 0.030471 11.00000 0.05819 0.05896 = 0.04058 -0.00634 0.00713 0.00775 AFIX 43 H1 2 0.239616 0.596029 -0.037258 11.00000 -1.20000 AFIX 0 C2 1 0.076863 0.645646 0.001209 11.00000 0.05866 0.06878 = 0.04666 -0.00274 -0.00312 0.00760 AFIX 43 H2 2 0.023743 0.641150 -0.088010 11.00000 -1.20000 AFIX 0 C3 1 0.025352 0.679466 0.101378 11.00000 0.04981 0.06555 = 0.05797 0.00744 0.00600 0.01412 AFIX 43 H3 2 -0.061402 0.697173 0.077670 11.00000 -1.20000 AFIX 0 C4 1 0.100167 0.687606 0.236589 11.00000 0.05791 0.06488 = 0.05060 0.00429 0.01608 0.02012 AFIX 43 H4 2 0.066284 0.710609 0.304029 11.00000 -1.20000 AFIX 0 C5 1 0.228115 0.659414 0.264782 11.00000 0.04957 0.05027 = 0.03943 0.00185 0.01034 0.00683 C6 1 0.280539 0.625826 0.164979 11.00000 0.04454 0.04695 = 0.04233 0.00023 0.01062 0.00180 C7 1 0.437468 0.624423 0.354094 11.00000 0.04515 0.05736 = 0.03920 -0.00157 0.01062 0.00053 C8 1 0.567602 0.615528 0.456189 11.00000 0.04596 0.10431 = 0.04402 -0.00859 0.00550 0.00468 AFIX 137 H8A 2 0.630522 0.593439 0.411788 11.00000 -1.50000 H8B 2 0.556259 0.584779 0.530624 11.00000 -1.50000 H8C 2 0.599917 0.662631 0.491971 11.00000 -1.50000 AFIX 0 C9 1 0.318208 0.680037 0.521852 11.00000 0.06315 0.06516 = 0.04065 -0.00540 0.01240 0.01133 AFIX 23 H9A 2 0.402354 0.700577 0.572165 11.00000 -1.20000 H9B 2 0.251089 0.717983 0.512773 11.00000 -1.20000 AFIX 0 C10 1 0.162514 0.595766 0.617168 11.00000 0.04938 0.07322 = 0.03488 -0.01321 0.00910 0.01057 C11 1 0.193966 0.531984 0.695588 11.00000 0.04668 0.07197 = 0.03922 -0.00923 0.01168 0.00613 C12 1 0.095918 0.491315 0.735996 11.00000 0.05882 0.08085 = 0.05687 -0.01268 0.01753 -0.00472 AFIX 43 H12 2 0.116247 0.448510 0.787283 11.00000 -1.20000 AFIX 0 C13 1 -0.031313 0.517143 0.696899 11.00000 0.05196 0.09792 = 0.08074 -0.02500 0.01992 -0.00799 AFIX 43 H13 2 -0.099016 0.491644 0.723167 11.00000 -1.20000 AFIX 0 C14 1 -0.062477 0.581095 0.618198 11.00000 0.04268 0.10904 = 0.08012 -0.03155 0.00837 0.00840 AFIX 43 H14 2 -0.150612 0.596563 0.593350 11.00000 -1.20000 AFIX 0 C15 1 0.032036 0.621699 0.576475 11.00000 0.05597 0.08286 = 0.05463 -0.01373 0.00332 0.02104 AFIX 43 H15 2 0.010563 0.664070 0.524096 11.00000 -1.20000 AFIX 0 C16 1 0.696783 0.693655 0.199237 11.00000 0.05504 0.05925 = 0.05725 -0.00652 0.02243 -0.00372 C17 1 0.679934 0.555759 -0.108898 11.00000 0.05158 0.06507 = 0.05892 0.00287 0.02882 -0.01164 AFIX 137 H17A 2 0.672018 0.607646 -0.097603 11.00000 -1.50000 H17B 2 0.655083 0.543743 -0.205447 11.00000 -1.50000 H17C 2 0.770320 0.540994 -0.070774 11.00000 -1.50000 AFIX 0 O2 5 0.460236 0.701502 0.859479 10.25000 0.18970 AFIX 3 H2A 2 0.483546 0.744822 0.844859 10.25000 -1.50000 H2B 2 0.521016 0.671682 0.851499 10.25000 -1.50000 AFIX 0 HKLF 4 REM 20120575 in P21/c #14 REM wR2 = 0.1099, GooF = S = 1.054, Restrained GooF = 1.054 for all data REM R1 = 0.0409 for 2577 Fo > 4sig(Fo) and 0.0549 for all 3249 data REM 251 parameters refined using 0 restraints END WGHT 0.0539 0.4157 REM Highest difference peak 0.434, deepest hole -0.310, 1-sigma level 0.055 Q1 1 0.5434 0.7173 0.0962 11.00000 0.05 0.43 Q2 1 0.4701 0.7274 0.8005 11.00000 0.05 0.38 Q3 1 0.4737 0.5992 0.1726 11.00000 0.05 0.26 Q4 1 0.5963 0.6856 0.1482 11.00000 0.05 0.25 Q5 1 0.7241 0.5139 -0.1613 11.00000 0.05 0.25 Q6 1 0.5972 0.5194 0.0542 11.00000 0.05 0.24 Q7 1 0.6817 0.6430 0.1434 11.00000 0.05 0.23 Q8 1 0.5927 0.6156 0.0831 11.00000 0.05 0.22 Q9 1 0.4826 0.5806 -0.0951 11.00000 0.05 0.21 Q10 1 0.6806 0.6425 0.2158 11.00000 0.05 0.20 Q11 1 0.2743 0.5277 0.7217 11.00000 0.05 0.20 Q12 1 0.1849 0.6832 0.2510 11.00000 0.05 0.20 Q13 1 0.5865 0.5625 0.2080 11.00000 0.05 0.19 Q14 1 0.2579 0.6590 0.2065 11.00000 0.05 0.19 Q15 1 0.6216 0.5227 -0.0524 11.00000 0.05 0.19 Q16 1 0.2116 0.6016 0.5872 11.00000 0.05 0.19 Q17 1 0.1800 0.5669 0.6934 11.00000 0.05 0.18 Q18 1 0.3854 0.6474 0.3782 11.00000 0.05 0.18 Q19 1 0.4954 0.6121 0.4152 11.00000 0.05 0.18 Q20 1 0.1801 0.5528 0.6344 11.00000 0.05 0.18 ; _shelx_hkl_file ; 1 0 0 455811. 2614.83 4 2 0 0 12708.8 649.089 4 2 0 0 13721.9 782.396 2 3 0 0 49022.1 1720.57 2 3 0 0 47658.7 1519.05 4 -3 0 0 44637.5 1417.81 6 4 0 0 83445.9 2346.32 4 -4 0 0 78333.6 2287.92 6 4 0 0 85214.0 2605.20 2 5 0 0 9732.04 1054.80 2 5 0 0 9569.68 974.642 4 -5 0 0 9335.17 957.517 6 6 0 0 418.217 497.239 2 7 0 0 11818.9 1392.71 2 8 0 0 17287.0 976.251 14 8 0 0 16895.6 1809.54 7 9 0 0 5384.96 595.500 14 -10 0 0 932.878 398.996 20 10 0 0 721.278 307.584 14 11 0 0 638.527 256.361 14 -11 0 0 187.781 324.879 20 12 0 0 1222.09 238.542 12 -12 0 0 1503.73 324.331 20 1 1 0 84254.6 1074.32 2 -1 1 0 81717.3 1051.12 1 2 1 0 25850.8 939.407 2 3 -1 0 23145.7 1292.15 2 3 1 0 25072.4 1158.49 2 -3 -1 0 22952.4 1036.87 6 -3 1 0 19994.4 997.969 6 3 -1 0 22225.8 1101.73 4 -4 -1 0 54166.4 1880.39 6 4 -1 0 55339.9 2227.38 2 4 1 0 57835.2 2018.64 2 4 -1 0 55766.6 1994.13 4 -5 -1 0 2999.21 596.102 6 5 -1 0 3615.79 749.293 2 5 1 0 3447.09 666.564 2 5 -1 0 3823.69 686.612 4 6 -1 0 2574.34 675.527 2 6 -1 0 3204.35 702.168 4 6 1 0 2536.17 650.274 2 7 -1 0 1468.51 630.282 2 7 1 0 1750.73 689.293 2 8 -1 0 20300.1 1041.93 14 8 -1 0 18557.5 1885.46 7 8 1 0 21187.4 1089.68 14 9 -1 0 5075.30 579.959 14 9 1 0 4469.48 545.660 14 10 -1 0 674.745 287.645 14 -10 -1 0 1119.71 412.282 20 10 1 0 1342.99 380.374 14 -10 1 0 1076.91 395.528 20 -11 -1 0 517.361 350.493 20 -11 1 0 505.121 301.534 20 11 -1 0 243.415 232.956 12 11 -1 0 102.103 219.141 14 11 1 0 403.949 254.125 14 0 -2 0 370769. 1935.89 5 1 2 0 262492. 1459.52 2 -1 2 0 267027. 2211.19 3 2 2 0 481233. 3475.08 2 -2 2 0 483554. 3688.47 1 3 -2 0 43292.7 1834.02 2 -3 -2 0 47726.0 1514.87 6 3 2 0 46653.1 1434.69 2 4 2 0 16688.5 1048.07 2 -4 -2 0 17116.9 1083.01 6 4 -2 0 17059.6 1168.78 4 4 -2 0 14205.7 1221.06 2 -5 -2 0 4419.57 683.999 6 5 2 0 5434.13 730.612 2 5 -2 0 5209.94 758.909 4 5 -2 0 5061.02 871.536 2 6 -2 0 18193.8 1513.32 4 6 -2 0 17926.1 1654.08 2 6 2 0 18335.4 1406.15 2 7 -2 0 252.206 581.615 2 7 -2 0 438.790 564.120 7 8 -2 0 1317.01 344.333 14 8 -2 0 1806.81 755.703 7 8 2 0 1108.43 388.877 14 -9 2 0 3963.86 529.856 20 9 -2 0 4130.34 522.245 14 9 2 0 4626.00 576.209 14 10 2 0 342.382 293.491 14 10 -2 0 177.690 254.698 14 -10 2 0 328.234 332.055 20 11 -2 0 1062.95 290.688 14 11 -2 0 1048.84 275.878 12 -11 2 0 1434.02 395.855 20 -11 -2 0 937.219 377.610 20 11 2 0 1469.49 332.184 14 0 -3 0 81.0187 121.784 5 -1 3 0 355973. 3129.43 3 -2 3 0 28644.1 959.183 1 2 3 0 28871.8 761.242 2 2 -3 0 29790.8 1101.79 7 -2 -3 0 29022.9 1080.28 6 -2 -3 0 28078.6 1111.13 9 -3 3 0 375052. 4017.46 1 3 -3 0 363031. 4621.42 7 3 3 0 370582. 3689.78 2 -3 -3 0 362792. 4412.49 6 -4 -3 0 1128.62 420.364 6 4 -3 0 740.642 494.622 2 4 3 0 836.446 322.787 2 5 -3 0 20284.7 1498.06 4 5 -3 0 22687.6 1571.38 7 5 -3 0 19481.8 1596.25 2 5 3 0 20972.3 1269.41 2 -5 -3 0 18593.4 1306.62 6 6 -3 0 105782. 3623.29 4 6 -3 0 96307.3 3800.45 2 6 -3 0 101578. 3665.63 7 7 -3 0 59369.4 2918.83 4 7 -3 0 62890.8 3159.61 7 7 -3 0 56270.0 3166.12 2 8 3 0 41478.6 1586.26 14 8 -3 0 42367.1 2750.80 7 8 -3 0 42141.6 1462.63 14 -9 3 0 22673.8 1147.68 20 9 3 0 24115.2 1220.47 14 9 -3 0 24791.3 1168.89 14 10 3 0 10845.2 803.054 14 10 -3 0 9467.31 731.020 14 10 -3 0 9174.70 687.033 12 -10 3 0 8954.05 736.232 20 11 -3 0 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858.890 291.720 20 -11 -4 0 312.057 324.385 20 11 -4 0 715.690 259.965 12 11 4 0 589.203 278.531 14 0 -5 0 191.805 160.840 2 1 -5 0 513674. 4668.63 7 -1 5 0 513548. 5208.25 3 -2 -5 0 316.526 352.622 6 -2 5 0 331.859 229.375 3 2 -5 0 171.006 225.466 7 2 -5 0 592.645 369.825 2 3 -5 0 11292.5 910.447 7 3 -5 0 10894.1 1045.93 2 -3 5 0 11050.7 799.697 1 -3 -5 0 11115.0 927.161 6 4 -5 0 4095.78 760.465 2 -4 -5 0 4553.29 692.920 6 -4 5 0 4177.81 566.200 1 4 -5 0 4096.49 659.213 7 5 -5 0 343742. 6068.88 7 -5 -5 0 334352. 5711.85 6 5 -5 0 351922. 6781.05 2 6 -5 0 42507.2 2473.95 4 6 -5 0 42547.7 2635.67 2 6 -5 0 44282.4 2455.62 7 7 -5 0 48522.9 2798.75 7 7 -5 0 43554.4 2683.15 4 8 5 0 37721.9 1603.93 14 -8 5 0 34422.8 1346.60 20 8 -5 0 34173.9 2497.63 7 8 -5 0 33481.1 1321.24 14 8 -5 0 31622.4 1248.44 12 -9 5 0 8194.37 724.098 20 9 -5 0 9344.02 744.417 14 9 -5 0 10050.7 743.821 12 9 5 0 8885.94 807.698 14 10 -5 0 1505.06 355.549 12 -10 5 0 1137.97 362.271 20 10 5 0 1096.18 351.525 14 -11 -5 0 8222.54 666.159 20 11 5 0 9477.66 666.419 14 11 -5 0 8065.53 570.645 12 0 -6 0 1723.24 374.783 7 0 -6 0 1524.83 235.765 2 -1 6 0 153795. 3168.67 3 1 -6 0 154123. 2866.32 7 -2 6 0 11401.3 863.577 3 2 -6 0 10400.6 881.943 2 -2 -6 0 11056.2 969.802 6 2 -6 0 11216.1 849.988 7 3 -6 0 303079. 4791.95 7 3 -6 0 309194. 5238.00 2 -3 -6 0 305773. 5029.45 6 -3 6 0 297095. 4273.74 1 -4 -6 0 64690.1 2511.92 6 4 -6 0 65846.1 2717.89 2 4 -6 0 64866.5 2460.41 7 5 -6 0 4757.84 948.086 2 5 -6 0 5738.99 867.610 7 -5 -6 0 5439.91 880.402 6 6 -6 0-10.3441 384.720 7 6 -6 0 570.930 651.560 2 6 -6 0 60.8794 509.251 4 7 -6 0 1478.02 499.760 7 8 -6 0 1040.33 502.943 7 8 6 0 2346.13 565.388 14 8 -6 0 2048.39 391.454 14 8 -6 0 1719.28 382.853 12 9 -6 0 2929.11 448.802 12 9 6 0 3269.86 572.322 14 9 -6 0 1975.25 419.706 14 10 6 0 1275.93 352.807 14 10 -6 0 1876.74 378.629 12 11 -6 0 447.782 227.185 12 11 6 0 679.253 286.283 14 -11 -6 0 499.689 277.598 20 0 -7 0-63.7623 268.286 7 0 -7 0-77.1841 139.621 2 1 -7 0 544.496 264.948 2 -1 7 0 735.072 396.705 3 1 -7 0 468.468 290.674 7 2 -7 0 50466.0 1909.60 7 -2 7 0 51723.7 1980.66 3 2 -7 0 51052.4 1895.78 2 -2 -7 0 48371.0 2119.36 6 -3 7 0 63554.7 2183.64 1 3 -7 0 64873.9 2431.87 2 3 -7 0 63844.0 2331.36 7 -3 -7 0 65411.8 2569.43 6 4 -7 0 37279.3 1978.72 7 -4 -7 0 37837.2 2088.36 6 4 -7 0 37309.9 2078.58 2 5 -7 0 29961.7 2082.10 2 5 -7 0 30195.3 1927.90 7 -5 -7 0 29545.8 1948.29 6 6 -7 0 47735.7 2828.65 2 6 -7 0 49368.7 2702.39 7 6 -7 0 46157.7 2768.65 4 7 7 0 2349.21 603.154 14 7 -7 0 3795.01 481.988 12 7 -7 0 3951.12 907.515 7 7 -7 0 3725.54 460.486 14 8 -7 0 12506.7 1562.83 7 8 -7 0 9902.73 775.006 12 8 7 0 11658.0 992.525 14 9 7 0 1850.88 467.442 14 9 -7 0 2349.49 441.955 12 10 7 0 10863.5 802.128 14 10 -7 0 10314.8 746.278 12 11 -7 0 3484.57 392.228 12 11 7 0 3907.81 430.077 14 -11 -7 0 3985.73 443.659 20 0 -8 0 174.567 277.557 7 -1 8 0 96089.8 3024.16 3 1 -8 0 95912.9 2139.67 2 1 -8 0 93038.6 2552.52 7 2 -8 0 180189. 3546.01 2 2 -8 0 173664. 3763.64 7 -2 -8 0 167664. 4193.25 6 -2 8 0 179268. 4043.95 3 3 -8 0 35027.4 1843.81 7 3 -8 0 34214.9 1811.58 2 -3 8 0 36302.7 1813.54 1 -3 -8 0 33596.8 2022.36 6 -4 -8 0 7150.86 1065.21 6 4 -8 0 8608.31 1026.13 7 4 -8 0 8187.14 1034.95 2 5 -8 0 89452.3 3585.87 2 5 -8 0 93172.0 3509.98 7 -5 -8 0 84482.8 3411.73 6 6 -8 0 53920.7 3017.73 2 6 -8 0 58105.4 3002.96 7 7 8 0 7911.59 688.466 15 7 8 0 8886.72 929.171 14 7 -8 0 8336.86 689.911 12 7 -8 0 9520.02 1341.16 7 8 8 0 3800.06 669.338 14 8 -8 0 2625.40 461.689 12 9 8 0 348.883 348.997 14 9 -8 0 513.365 332.546 12 10 -8 0 886.567 325.329 12 -10 -8 0 801.774 334.865 20 10 8 0 438.913 284.566 14 11 -8 0 600.098 218.943 12 11 8 0 890.082 249.050 14 -11 -8 0 1094.49 267.338 20 0 -9 0 462.926 340.326 7 1 -9 0 2098.02 492.210 7 -1 9 0 1332.36 525.051 3 -2 -9 0 2069.48 632.791 6 -2 9 0 1817.47 571.145 3 2 -9 0 2306.40 488.340 2 2 -9 0 1339.84 446.339 7 3 -9 0 21077.6 1531.22 7 3 -9 0 18036.0 1368.54 2 -3 -9 0 17669.0 1614.39 6 4 -9 0 18815.1 1566.19 7 -4 -9 0 19557.7 1744.08 6 4 -9 0 20251.1 1623.30 2 5 -9 0 4799.43 959.588 2 5 -9 0 4061.88 843.967 7 -5 -9 0 3966.47 871.788 6 6 -9 0 14111.7 1548.42 7 6 -9 0 13263.2 817.230 12 6 9 0 13398.3 881.380 15 7 -9 0 16521.9 966.162 12 7 9 0 14055.6 1181.97 14 7 9 0 14998.9 940.397 15 8 -9 0 1296.81 378.566 12 8 9 0 2503.75 557.581 14 9 -9 0 570.209 319.579 12 9 9 0 912.604 400.674 14 10 -9 0 2519.93 408.047 12 -10 -9 0 2374.68 378.849 20 10 9 0 1369.05 346.656 14 0 10 0 45807.6 2299.49 3 -1 10 0 81785.7 3129.75 3 -2 10 0 4514.83 833.488 3 -2 -10 0 4154.84 883.077 6 -3 -10 0 28123.1 2070.66 6 4 -10 0 57632.1 2697.83 2 -4 -10 0 56659.1 3041.17 6 5 -10 0 12272.5 1434.08 2 -5 -10 0 13606.9 1591.43 6 6 10 0 14239.1 1274.77 14 6 10 0 12376.4 894.876 15 6 -10 0 13608.0 860.855 12 7 10 0 26352.6 1533.09 14 7 10 0 25165.9 1226.05 15 7 -10 0 26761.9 1230.91 12 8 10 0 382.371 446.281 14 8 -10 0-110.049 287.432 12 9 10 0 4569.72 559.904 14 9 -10 0 4303.23 544.594 12 10 10 0 1295.09 290.777 14 10 -10 0 1804.52 357.068 12 0 11 0 141.759 400.140 3 -1 11 0 24019.2 1797.74 3 -2 -11 0 112.173 441.463 6 -3 -11 0 206.499 498.124 6 -4 -11 0 23974.8 2095.69 6 5 11 0 17549.7 1077.20 15 5 -11 0 16271.4 930.445 12 6 -11 0 10731.5 806.119 12 6 11 0 10805.9 858.491 15 6 11 0 9942.64 1134.20 14 7 11 0 21376.3 1157.33 15 7 -11 0 20629.2 1094.81 12 8 11 0 5992.64 909.340 14 8 -11 0 8936.61 758.443 12 9 -11 0 3155.61 489.123 12 9 11 0 3898.08 493.723 14 10 -11 0 4023.44 411.867 17 10 11 0 4689.03 409.069 14 10 -11 0 3753.43 418.251 12 0 12 0 8063.07 1142.17 3 -1 -12 0 23062.6 1904.60 6 1 12 0 23620.5 1887.91 3 -1 12 0 23059.3 1882.54 3 -2 -12 0 1722.48 648.700 6 -3 -12 0 2300.68 716.734 6 -4 -12 0 8200.23 1304.90 6 5 -12 0 5490.02 579.834 17 5 12 0 4825.71 641.010 15 5 -12 0 4802.55 563.017 12 6 -12 0 295.475 313.193 12 6 12 0-49.4464 397.184 15 7 12 0 4885.16 645.130 15 7 12 0 3818.44 836.077 14 7 -12 0 5685.42 624.753 12 8 -12 0 1693.10 418.924 17 8 12 0 3149.85 501.143 14 8 -12 0 2556.22 453.341 12 9 -12 0 388.694 292.129 12 9 -12 0-94.8323 274.681 17 9 12 0-232.973 241.030 14 10 -12 0 113.674 193.498 17 0 13 0 350.316 488.543 3 1 13 0 5239.92 995.777 3 -1 -13 0 5116.15 1020.48 6 -2 -13 0 13266.1 1542.02 6 3 -13 0 3808.37 497.849 17 -3 -13 0 3835.30 983.489 6 4 -13 0 3800.09 502.158 23 -4 -13 0 4387.84 550.974 22 4 -13 0 4403.80 534.007 17 -4 -13 0 3277.92 896.196 6 4 13 0 4668.59 679.914 15 5 13 0 282.512 404.457 15 5 -13 0 462.809 341.191 12 5 -13 0 107.244 322.165 17 6 13 0 18013.4 1110.90 15 6 -13 0 17442.4 985.290 17 6 -13 0 16878.6 1000.31 12 7 -13 0 24916.3 1173.62 12 7 13 0 23402.7 1199.24 15 7 -13 0 25225.0 1160.26 17 8 -13 0 13704.2 830.493 17 9 -13 0 6425.71 529.112 17 0 -14 0 384.883 660.684 6 -1 -14 0 5488.35 1084.18 6 1 -14 0 5869.28 556.544 17 2 -14 0 11713.2 747.885 17 -2 -14 0 9692.60 683.836 22 2 -14 0 9640.75 746.814 23 -2 -14 0 12140.3 1519.91 6 -3 -14 0 783.272 517.141 6 3 -14 0 502.927 329.499 17 -3 -14 0 751.195 363.740 22 3 -14 0 133.392 287.646 23 4 -14 0 263.812 335.532 23 4 14 0 845.089 482.780 15 4 -14 0 423.758 364.753 17 5 14 0 9748.76 892.186 15 5 -14 0 9920.05 764.474 17 6 -14 0 345.200 340.005 17 6 14 0 236.089 358.735 15 7 -14 0 3321.01 496.405 17 7 14 0 3386.14 528.098 15 8 -14 0 1818.83 367.055 17 9 -14 0 437.765 242.226 17 0 -15 0-445.908 350.681 22 0 -15 0-580.028 432.647 6 -1 -15 0 253.350 295.580 22 1 -15 0 264.002 365.829 23 -2 -15 0 902.713 571.771 6 -2 -15 0 1217.21 385.716 22 2 -15 0 1398.36 393.435 17 2 -15 0 966.994 403.165 23 3 -15 0-55.7706 307.285 23 -3 -15 0-134.508 359.002 22 3 -15 0 769.426 354.828 17 -3 -15 0 202.231 431.393 6 4 -15 0 5105.51 594.728 17 4 -15 0 4911.64 565.223 23 4 15 0 5441.60 714.381 15 5 15 0 188.100 401.208 15 5 -15 0 322.808 339.507 17 6 15 0 6975.14 698.946 15 6 -15 0 7257.80 640.526 17 7 15 0 6524.63 619.970 15 7 -15 0 6934.76 606.304 17 8 -15 0 9380.71 607.813 17 0 -16 0 31332.9 1190.03 22 0 -16 0 31826.0 2505.88 6 1 -16 0 12918.2 1629.09 6 -1 -16 0 12164.9 773.074 22 -1 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646.743 7 8 0 -1 569.282 300.650 14 7 0 -1 374.858 481.671 2 6 0 -1-249.089 404.779 2 5 0 -1 180.914 385.384 2 5 0 -1 207.851 377.627 4 4 0 -1 768.327 400.148 2 4 0 -1 1020.97 411.613 4 3 0 -1 892.637 370.992 2 3 0 -1 515.939 324.092 4 2 0 -1 151.260 231.354 4 2 0 -1 83.7568 227.738 2 1 0 -1 468.061 86.3021 3 1 0 -1 321.694 134.441 4 0 0 -1 229.054 114.034 1 1 0 1 256.718 94.0643 4 2 0 1 446.887 196.556 4 3 0 1 537.178 281.664 4 -3 0 -1 353.502 379.268 6 -4 0 -1 424.329 410.003 6 4 0 1 85.3605 264.804 4 5 0 1 920.846 569.528 2 -5 0 -1 121.920 437.038 6 6 0 1-97.3122 497.248 2 7 0 1 289.817 527.462 2 8 0 1-136.814 328.640 14 -9 0 -1 124.482 341.749 20 9 0 1-153.253 300.743 14 10 0 1 613.766 303.651 14 -10 0 -1-96.2379 337.396 20 11 0 1 41.3091 197.970 12 11 0 1 232.726 207.014 14 -11 0 -1 111.540 289.625 20 12 -1 -1-71.4242 191.120 12 -12 1 1-242.734 242.234 20 -12 -1 1 38.1254 254.282 20 12 1 -1-67.9345 184.326 12 12 1 -1-150.369 209.780 14 11 -1 -1 2768.87 402.154 12 11 -1 -1 3901.48 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603.038 7 5 -1 -3 2869.14 630.524 7 5 1 -3 3325.02 559.778 10 -5 1 3 2600.27 737.982 9 -5 -1 3 2493.35 736.178 9 5 -1 -3 3205.99 713.515 4 4 -1 -3 13996.6 1060.03 7 4 1 -3 13538.8 1042.50 10 4 -1 -3 13177.0 1045.04 10 4 -1 -3 13775.2 1151.63 4 4 1 -3 14839.3 1025.04 7 -4 1 3 13281.1 1153.32 9 3 1 -3 3148.40 521.609 10 3 1 -3 3789.51 471.707 7 3 -1 -3 3983.44 616.394 4 3 -1 -3 3793.02 579.490 10 -3 -1 3 4454.30 695.403 8 3 1 -3 3084.64 367.178 3 3 -1 -3 4495.40 616.924 7 2 -1 -3 4832.88 582.797 10 2 1 -3 4521.52 602.586 10 2 -1 -3 4311.43 528.794 4 2 -1 -3 5207.02 623.522 7 2 1 -3 4197.62 457.191 7 1 1 -3 168559. 3204.67 5 1 -1 -3 175593. 2218.24 4 1 1 -3 165236. 2742.42 1 1 1 -3 172721. 3120.91 10 1 -1 -3 171961. 3014.88 10 0 1 -3 24077.3 1197.97 1 0 -1 -3 24741.7 1083.77 6 0 -1 -3 26354.0 1114.15 10 0 1 -3 26684.8 1190.41 10 -1 1 -3 123695. 2703.23 6 -1 -1 -3 124711. 2786.07 6 -1 1 -3 119215. 2900.39 1 -2 -1 -3 47177.8 1954.17 6 2 -1 3 51600.1 2689.07 8 -2 1 -3 47999.1 1954.41 6 -3 1 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3730.05 7 1 -4 -3 258697. 4776.74 5 1 -4 -3 260121. 3652.08 6 -1 -4 3 244287. 6165.00 8 1 -4 -3 269781. 4689.78 7 1 4 -3 249926. 4230.12 3 0 4 -3 33317.3 1245.35 5 0 -4 -3 32904.4 1794.35 5 0 -4 -3 33280.4 1465.83 6 0 -4 -3 32924.7 1701.25 7 -1 -4 -3 60129.6 2126.96 6 1 -4 3 60074.1 3445.56 8 -1 4 -3 59965.1 2216.31 1 -2 4 -3 24790.8 1587.94 1 -2 -4 -3 25579.0 1556.79 6 -3 -4 -3 71989.0 2790.03 6 -3 4 -3 67218.7 2747.52 1 -4 -4 -3 645.917 547.902 6 -5 -4 -3 26425.3 1996.74 6 -6 -4 -3-285.160 618.672 6 -7 4 -3 2159.47 397.024 13 -7 4 -3 1935.19 461.982 20 -7 -4 -3 2874.54 543.229 20 -7 -4 -3 2808.82 893.105 6 7 4 3 1414.14 525.194 14 -8 4 -3 3745.49 565.769 20 -8 -4 -3 2862.24 545.488 20 -8 4 -3 2904.38 437.429 13 8 4 3 3491.26 572.170 14 -9 -4 -3 7062.31 700.629 20 -9 -4 -3 6617.81 629.473 13 9 4 3 7546.15 686.665 14 -10 -4 -3 1415.07 373.699 20 -10 -4 -3 1772.04 301.720 13 10 4 3 1658.69 329.674 14 12 -5 -3 396.114 204.348 12 11 -5 -3 299.342 248.712 12 11 5 -3 264.172 240.131 14 10 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752.670 9 -5 -2 4 48682.3 2740.28 9 5 2 -4 52692.4 2377.89 10 5 -2 -4 53362.8 2489.31 4 -5 2 4 53316.9 2571.59 9 5 -2 -4 54138.2 2522.80 7 4 2 -4 142500. 3812.97 10 4 -2 -4 141843. 3618.60 4 4 -2 -4 141525. 3771.96 7 3 2 -4 99549.3 3066.42 10 3 -2 -4 102790. 2730.83 4 -3 -2 4 104193. 3698.27 8 3 -2 -4 105322. 3143.13 7 2 -2 -4 5739.39 771.267 7 2 -2 -4 4335.45 670.466 10 2 2 -4 3783.14 549.700 1 2 -2 -4 4066.08 525.592 4 2 2 -4 4387.06 673.446 10 -2 -2 4 3240.64 855.852 8 1 -2 -4 21094.3 1572.47 5 1 2 -4 23906.8 1388.34 5 1 -2 -4 22673.9 1311.93 10 1 -2 -4 21890.9 1090.92 6 1 2 -4 24948.0 1429.05 10 -1 -2 4 24229.5 1945.84 8 1 2 -4 21640.1 1249.57 1 1 -2 -4 24421.3 1438.36 7 0 2 -4 148483. 3504.73 1 0 2 -4 144386. 3635.48 5 0 -2 -4 150029. 3155.58 10 0 -2 -4 150531. 4154.73 5 0 -2 -4 147659. 3149.86 6 0 2 -4 148658. 3332.10 10 0 -2 4 151460. 4845.05 8 -1 -2 -4 59825.6 2249.46 6 -1 2 -4 62033.5 2092.90 10 -1 2 -4 60719.2 2455.04 1 1 -2 4 64913.9 3478.14 8 -2 2 -4 13383.5 1276.76 1 -2 -2 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3 -9 5940.41 630.429 18 2 -3 -9 4885.08 609.437 18 1 3 -9 14464.8 924.606 18 1 -3 -9 13898.9 921.199 18 1 3 -9 14404.7 868.592 16 0 -3 -9 1086.52 369.443 18 0 3 -9 839.647 324.340 16 -1 3 -9 3177.61 566.486 21 -1 3 -9 3554.75 504.489 16 -2 3 -9-46.0269 375.322 21 -2 3 -9-157.414 296.487 16 -2 -3 -9 231.355 305.376 16 -3 3 -9 1110.14 440.739 21 -3 3 -9 1011.96 330.566 16 -3 -3 -9 1068.14 339.411 16 -4 3 -9 4007.46 406.893 13 -4 3 -9 3456.23 519.008 21 -4 3 -9 3137.60 421.069 16 -4 -3 -9 3600.65 452.123 16 -5 3 -9 37.7497 167.817 13 -5 3 -9 25.0627 257.282 21 -5 -3 -9 297.329 208.748 16 9 -4 -9 12948.3 654.785 23 9 4 -9 12983.8 646.525 23 9 4 -9 12370.4 680.786 11 8 -4 -9 22557.2 912.653 23 8 4 -9 23585.0 1038.53 11 7 -4 -9 33830.1 1327.24 11 7 4 -9 30287.5 1257.80 11 6 -4 -9 13830.4 890.913 11 6 4 -9 14087.2 896.502 11 6 -4 -9 14380.7 892.299 18 5 -4 -9 7077.24 646.360 11 5 -4 -9 6639.33 677.610 18 4 -4 -9 473.171 316.156 11 4 -4 -9 407.593 358.232 18 3 4 -9 13162.1 902.834 18 3 -4 -9 10717.2 850.527 18 2 -4 -9 139.684 365.078 18 1 -4 -9-424.413 369.804 18 1 4 -9 18.4533 273.183 16 0 -4 -9 795.434 352.267 18 0 4 -9 1038.97 346.796 16 -1 4 -9-193.046 358.654 21 -1 4 -9-228.115 294.130 16 -2 4 -9 750.228 399.720 21 -2 4 -9 587.987 308.098 16 -3 4 -9 1873.09 327.394 13 -3 4 -9 1989.40 465.107 21 -3 4 -9 1343.21 346.622 16 -3 -4 -9 1747.20 386.970 16 -4 4 -9 5175.44 583.214 21 -4 -4 -9 4074.51 463.786 16 -4 4 -9 3946.59 412.148 13 -5 4 -9 2383.10 394.437 21 -5 -4 -9 2829.18 343.056 16 -5 4 -9 2006.13 277.999 13 9 -5 -9 2377.36 327.841 23 9 5 -9 2126.33 299.853 23 9 5 -9 2260.00 313.734 11 8 -5 -9 121.428 216.189 23 8 5 -9-31.9225 201.241 11 7 5 -9-51.0842 246.292 11 6 -5 -9 344.985 308.584 11 6 -5 -9-204.987 297.320 18 5 -5 -9 3556.87 491.072 11 5 -5 -9 2798.47 520.913 18 4 -5 -9 153.104 260.837 11 4 -5 -9-552.194 462.735 18 3 -5 -9-344.523 456.503 18 2 -5 -9 8176.39 776.882 18 1 -5 -9 14674.7 975.660 18 0 5 -9 2669.89 466.823 19 0 -5 -9 2256.03 476.393 18 0 5 -9 2113.11 430.950 16 -1 5 -9 8003.08 786.736 21 -1 5 -9 7688.57 685.256 19 -1 5 -9 7720.13 693.574 16 -2 5 -9 3543.76 566.785 21 -3 5 -9 493.164 364.719 21 -3 5 -9 78.1454 186.528 13 -4 5 -9 2244.61 437.149 21 -4 -5 -9 1765.67 358.235 16 -5 5 -9 259.193 258.360 21 -5 -5 -9 213.629 183.299 16 9 -6 -9 4652.75 406.560 23 9 6 -9 4635.09 368.830 23 9 6 -9 4599.25 400.211 11 8 -6 -9 10654.5 650.526 23 8 6 -9 10642.4 694.208 11 7 6 -9 7352.64 640.011 11 6 -6 -9 1150.65 373.635 18 5 -6 -9 2392.97 484.787 18 4 -6 -9 5128.81 650.829 18 3 -6 -9 24.2272 469.107 18 2 -6 -9 368.235 407.474 18 1 6 -9 3370.41 496.295 19 1 -6 -9 2907.10 508.836 18 0 6 -9 7939.93 691.443 19 0 -6 -9 8783.16 759.240 18 -1 6 -9 695.967 384.218 21 -1 6 -9 217.092 315.019 19 -2 6 -9 3355.09 534.752 21 -2 6 -9 1485.06 360.484 19 -3 6 -9 7155.43 672.735 21 -4 6 -9 761.033 325.246 21 -4 -6 -9 192.166 224.139 16 9 -7 -9 53.7173 231.797 23 9 7 -9 918.257 229.407 11 8 -7 -9-431.707 268.399 23 8 7 -9-152.476 205.844 11 7 7 -9 1612.28 349.405 11 6 -7 -9 1562.17 394.306 18 5 -7 -9 7027.96 709.534 18 4 -7 -9 12788.4 964.997 18 3 -7 -9 745.628 388.630 18 2 -7 -9 870.845 384.560 18 1 7 -9 26567.6 1136.37 19 1 -7 -9 27155.8 1329.58 18 0 7 -9 33553.4 1283.20 19 0 -7 -9 34432.9 1437.87 18 -1 7 -9 12651.2 825.774 19 -2 7 -9-129.627 310.348 21 -2 7 -9 5.80808 285.785 19 -3 7 -9 955.558 372.798 21 -3 7 -9 558.836 285.052 19 -4 7 -9 994.241 309.763 21 -4 7 -9 423.561 261.014 19 -4 -7 -9 485.314 241.427 16 8 -8 -9 843.012 256.598 23 8 8 -9 1491.51 288.798 11 7 8 -9-97.2709 240.919 11 6 -8 -9-83.7507 326.108 18 5 -8 -9-430.513 453.949 18 4 -8 -9 292.126 469.262 18 3 -8 -9 162.779 365.461 18 2 8 -9 10834.8 740.619 19 2 -8 -9 13239.5 972.496 18 1 8 -9 1227.70 391.198 19 1 -8 -9 691.202 417.751 18 0 8 -9 1582.59 396.888 19 0 -8 -9 1198.62 409.171 18 -1 8 -9 61.6872 287.490 19 -2 8 -9 1102.29 306.847 19 -3 8 -9 685.871 288.701 19 -4 8 -9 206.702 226.093 19 -4 -8 -9 19.5679 201.115 16 8 -9 -9 12.8758 203.652 23 8 9 -9 211.384 187.420 11 7 9 -9 1011.88 280.870 11 6 -9 -9 4941.99 537.178 18 5 -9 -9 12375.6 877.255 18 4 -9 -9 5038.31 665.589 18 3 9 -9 3545.68 454.897 19 3 -9 -9 4091.28 621.642 18 2 9 -9 17580.9 896.439 19 2 -9 -9 19154.3 1159.02 18 1 9 -9 11485.4 748.908 19 1 -9 -9 12094.6 911.114 18 0 9 -9 12870.6 783.532 19 0 -9 -9 11826.6 860.551 18 -1 9 -9 243.561 277.546 19 -2 9 -9 2435.14 400.892 19 -3 9 -9 2771.39 378.611 19 7 10 -9 751.927 259.285 11 6 -10 -9 3929.32 468.024 18 5 -10 -9-396.744 414.929 18 4 -10 -9 4146.08 582.699 18 3 10 -9 2945.91 421.471 19 3 -10 -9 3530.19 569.388 18 2 10 -9 924.500 344.889 19 2 -10 -9 1520.52 444.715 18 1 10 -9 1066.36 332.733 19 1 -10 -9 1621.36 432.812 18 0 10 -9 4378.93 498.145 19 0 -10 -9 2962.91 483.280 18 -1 10 -9-52.0366 259.814 19 -2 10 -9-50.4999 236.487 19 -3 10 -9 1271.50 287.860 19 7 11 -9 88.9801 185.198 11 6 -11 -9 1005.23 281.334 18 5 -11 -9-236.775 348.880 18 4 -11 -9 1516.77 395.096 18 3 -11 -9 9181.76 783.935 18 2 11 -9 3987.49 447.279 19 2 -11 -9 4661.69 620.583 18 1 11 -9-446.868 273.036 19 1 -11 -9 686.989 360.237 18 0 11 -9 6110.27 536.949 19 0 -11 -9 5396.98 568.762 18 -1 11 -9 2292.50 368.561 19 -2 11 -9 443.217 233.281 19 6 -12 -9 1271.13 262.770 18 5 -12 -9 5146.69 502.887 18 4 -12 -9 6957.09 639.258 18 3 -12 -9 7325.12 680.652 18 2 12 -9 2192.78 351.789 19 2 -12 -9 2759.71 465.885 18 1 12 -9 100.822 225.860 19 1 -12 -9 642.135 296.553 18 0 12 -9 219.802 240.706 19 0 -12 -9-548.921 323.305 18 -1 12 -9 2891.88 360.577 19 -2 12 -9 839.622 244.581 19 5 -13 -9-354.367 251.008 18 4 -13 -9-139.483 291.686 18 3 -13 -9 633.412 299.227 18 2 -13 -9 2803.53 436.714 18 1 13 -9 475.217 238.605 19 1 -13 -9 337.421 244.962 18 0 13 -9 300.521 211.285 19 0 -13 -9-365.482 271.550 18 -1 13 -9-26.4950 193.242 19 1 13 9 1214.73 493.119 14 3 -14 -9 782.851 278.515 18 2 -14 -9 686.815 260.408 18 1 -14 -9-132.166 229.348 18 8 0 -10 846.342 253.499 11 7 0 -10 9358.55 652.900 11 6 0 -10 35544.8 1268.69 11 6 0 -10 37278.3 1249.52 18 5 0 -10 38296.9 1333.68 11 5 0 -10 37120.3 1322.03 18 4 0 -10 20964.5 968.327 11 4 0 -10 20399.8 1036.33 18 3 0 -10 2204.68 467.157 18 2 0 -10 5672.45 607.998 18 1 0 -10 618.537 365.582 18 1 0 -10 356.479 283.060 16 0 0 -10 12051.1 735.207 18 0 0 -10 8900.15 676.164 16 -1 0 -10 2030.06 377.815 16 -2 0 -10-98.3206 249.502 16 -3 0 -10-219.685 228.175 16 -4 0 -10 3073.85 336.162 16 9 1 -10 289.237 195.666 11 8 -1 -10 1953.13 341.049 11 8 1 -10 2282.05 332.063 11 7 -1 -10 662.558 270.869 11 7 1 -10 549.404 265.276 11 6 -1 -10 593.647 264.577 11 6 1 -10 262.693 220.800 11 5 -1 -10 514.562 249.408 11 5 1 -10 264.223 226.172 11 5 1 -10 585.064 348.571 18 5 -1 -10 686.657 362.197 18 4 -1 -10 3447.35 445.266 11 4 1 -10 3389.43 436.634 11 4 -1 -10 3841.72 557.922 18 4 1 -10 3717.98 535.502 18 3 1 -10 1401.66 411.448 18 3 -1 -10 1521.47 426.583 18 2 1 -10 2148.73 428.201 18 2 -1 -10 2608.59 496.384 18 1 1 -10 785.861 362.112 18 1 -1 -10 984.659 383.914 18 1 1 -10 220.690 265.561 16 1 -1 -10 11.9996 246.241 16 0 -1 -10 411.094 290.638 18 0 1 -10 193.589 286.859 16 0 -1 -10 103.306 262.437 16 -1 1 -10 312.637 259.773 16 -1 -1 -10 351.551 255.887 16 -2 1 -10 2334.83 380.265 16 -2 -1 -10 1522.57 334.665 16 -3 1 -10 964.461 289.435 16 -3 -1 -10 614.833 251.508 16 -4 -1 -10-87.7975 176.091 16 8 -2 -10 3336.00 416.089 11 8 2 -10 3261.85 386.443 11 7 -2 -10 5903.62 542.440 11 7 2 -10 6348.91 549.543 11 6 -2 -10 10022.3 707.448 11 6 2 -10 10353.2 720.454 11 6 -2 -10 11521.3 746.404 18 5 -2 -10 13248.7 799.855 11 5 2 -10 13291.2 805.429 11 5 -2 -10 14255.2 857.056 18 4 -2 -10 13696.4 792.972 11 4 2 -10 14406.6 826.316 11 4 2 -10 14269.5 867.361 18 4 -2 -10 13535.8 887.732 18 3 2 -10 6484.59 630.489 18 3 -2 -10 7190.51 703.472 18 2 2 -10 1695.93 467.421 18 2 -2 -10 1493.59 413.046 18 1 -2 -10 2161.85 445.086 18 1 2 -10 2129.59 365.658 16 1 -2 -10 2023.97 372.885 16 0 -2 -10 3172.61 431.356 18 0 2 -10 2653.17 412.259 16 0 -2 -10 2040.35 389.462 16 -1 2 -10 807.898 289.135 16 -1 -2 -10 958.871 330.869 16 -2 2 -10 663.044 259.977 16 -2 -2 -10 1048.88 304.991 16 -3 2 -10 2442.85 350.184 16 -3 -2 -10 2686.90 373.677 16 8 3 -10 6131.16 497.364 11 7 -3 -10 1390.38 322.772 11 7 3 -10 1419.62 307.338 11 6 -3 -10 1159.38 318.955 11 6 3 -10 944.758 284.261 11 6 -3 -10 1562.78 368.190 18 5 -3 -10 2472.43 382.955 11 5 3 -10 1996.85 374.231 11 5 -3 -10 2869.49 487.278 18 4 -3 -10 144.127 232.323 11 4 3 -10-43.6867 228.553 11 4 -3 -10 481.590 343.838 18 3 -3 -10 3970.70 531.008 18 2 -3 -10-56.3959 315.311 18 1 3 -10 2893.03 409.829 16 1 -3 -10 3357.34 464.774 16 0 -3 -10 6457.24 594.164 18 0 3 -10 5094.06 531.157 16 0 -3 -10 5656.53 578.484 16 -1 3 -10 1724.69 359.926 16 -1 -3 -10 1290.84 354.032 16 -2 3 -10 3403.51 439.174 16 -2 -3 -10 3505.30 454.461 16 -3 3 -10 8980.37 566.175 19 -3 -3 -10 9116.20 612.323 16 8 4 -10 835.495 236.331 11 7 4 -10 474.911 230.339 11 6 -4 -10 1338.51 322.754 11 6 4 -10 1014.07 295.427 11 6 -4 -10 1120.49 355.674 18 5 -4 -10 1857.01 353.698 11 5 4 -10 1329.95 301.190 11 5 -4 -10 1835.07 421.089 18 4 -4 -10 10389.2 702.019 11 4 4 -10 9549.43 698.283 11 4 -4 -10 9128.89 740.620 18 3 -4 -10 2483.31 466.559 18 2 -4 -10 184.438 306.755 18 1 -4 -10 156.241 332.880 18 1 -4 -10 298.199 264.902 16 0 -4 -10 966.941 326.106 18 0 -4 -10 462.613 274.795 16 -1 -4 -10 4363.07 510.558 16 -2 4 -10 1411.93 330.566 19 -2 -4 -10 605.091 266.642 16 -3 4 -10 152.873 232.180 19 -3 -4 -10-15.8913 207.044 16 8 5 -10 4420.78 422.251 11 7 5 -10 7052.90 562.355 11 6 5 -10 303.348 214.471 11 6 -5 -10 1146.17 341.763 18 5 5 -10 986.041 282.627 11 5 -5 -10 2017.99 435.135 18 4 5 -10 4578.32 495.235 11 4 -5 -10 5649.10 623.737 18 3 5 -10-152.951 203.390 11 3 -5 -10 339.142 370.051 18 2 -5 -10 325.509 330.184 18 1 -5 -10 1425.62 407.559 18 1 -5 -10 1663.89 373.178 16 0 -5 -10 4012.01 491.147 18 0 -5 -10 3351.13 472.800 16 -1 -5 -10 5515.30 572.062 16 -2 5 -10 9188.07 614.141 19 -2 -5 -10 8475.57 636.871 16 -3 5 -10 3851.41 391.973 19 -3 -5 -10 4435.60 440.064 16 8 6 -10 2275.93 304.191 11 7 6 -10 1834.12 320.825 11 6 6 -10 1803.91 337.322 11 6 -6 -10 1923.96 387.364 18 5 6 -10 1947.33 368.642 11 5 -6 -10 3262.19 477.284 18 4 6 -10-15.6436 224.391 11 4 -6 -10-36.5542 327.647 18 3 6 -10 19447.3 949.929 11 3 -6 -10 18169.9 1039.68 18 2 -6 -10 2877.75 503.782 18 1 -6 -10 984.681 362.684 18 1 -6 -10 706.669 282.497 16 0 -6 -10 1812.35 387.324 18 -1 6 -10 3555.94 426.923 19 -1 -6 -10 3592.77 482.669 16 -2 6 -10 250.630 242.815 19 -2 -6 -10-213.906 240.901 16 -3 6 -10 268.132 222.125 19 -3 -6 -10 144.732 198.385 16 7 7 -10 420.321 204.518 11 6 7 -10 1885.62 337.232 11 6 -7 -10 2337.84 393.075 18 5 7 -10 2236.73 377.089 11 5 -7 -10 2083.72 435.241 18 4 -7 -10 2461.42 466.167 18 3 -7 -10-29.4404 357.765 18 2 -7 -10 198.272 324.518 18 1 -7 -10 865.526 373.223 18 0 7 -10 1477.75 333.337 19 0 -7 -10 1590.80 352.986 18 -1 7 -10 1424.24 312.762 19 -1 -7 -10 1088.31 327.953 16 -2 7 -10 1769.31 320.541 19 -2 -7 -10 1509.89 334.150 16 7 8 -10-15.8572 183.775 11 6 8 -10 1704.64 328.759 11 6 -8 -10 1892.80 345.134 18 5 8 -10 8339.63 639.789 11 5 -8 -10 8082.03 660.936 18 4 -8 -10 20627.9 1059.93 18 3 -8 -10 6889.31 684.040 18 2 -8 -10 9880.53 782.796 18 1 8 -10 16406.8 760.679 19 1 -8 -10 16002.9 926.521 18 0 8 -10 7581.91 547.738 19 0 -8 -10 7437.84 594.509 18 -1 8 -10 3977.00 405.358 19 -2 8 -10 1423.31 274.662 19 -2 -8 -10 2036.02 335.502 16 6 9 -10 111.107 186.667 11 6 -9 -10 644.530 252.947 18 5 9 -10 290.285 225.102 11 5 -9 -10 723.047 332.273 18 4 -9 -10 328.282 329.946 18 3 -9 -10-96.4134 327.954 18 2 -9 -10 135.253 326.914 18 1 9 -10 2167.26 339.796 19 1 -9 -10 1408.17 361.796 18 0 9 -10 3186.76 373.428 19 0 -9 -10 3132.04 396.181 18 -1 9 -10 390.959 224.007 19 6 10 -10 1733.56 289.175 11 6 -10 -10 1895.17 281.141 18 5 10 -10 2974.94 381.665 11 5 -10 -10 3143.81 415.393 18 4 -10 -10 4488.71 518.885 18 3 -10 -10 10381.8 750.450 18 2 10 -10 6032.83 450.535 19 2 -10 -10 4361.69 521.118 18 1 10 -10 8588.15 527.592 19 1 -10 -10 8155.63 627.678 18 0 10 -10 2999.13 335.717 19 0 -10 -10 2217.79 324.057 18 -1 10 -10 24.5787 180.780 19 4 -11 -10 263.501 247.451 18 3 -11 -10-447.347 297.657 18 2 -11 -10 1673.34 347.000 18 1 11 -10 90.2718 186.765 19 1 -11 -10-42.3696 240.920 18 7 0 -11 199.546 184.529 11 6 0 -11 338.916 228.617 11 5 0 -11 104.878 194.765 11 4 0 -11 1012.78 364.771 18 3 0 -11 502.336 295.573 18 2 0 -11 762.065 326.968 18 1 0 -11-123.481 198.283 16 0 0 -11-73.8067 200.416 16 -1 0 -11-472.213 247.410 16 7 -1 -11 9124.44 543.417 11 7 1 -11 9923.58 570.092 11 6 -1 -11 19964.2 824.138 11 6 1 -11 19859.0 828.021 11 5 -1 -11 17508.3 775.130 11 5 1 -11 18264.7 795.639 11 5 -1 -11 18650.2 857.252 18 4 -1 -11 11619.6 716.666 18 3 -1 -11 518.654 325.591 18 2 -1 -11 1255.99 335.665 18 1 -1 -11 1498.30 356.117 18 1 -1 -11 847.780 254.407 16 0 1 -11 77.4714 191.579 16 0 -1 -11 241.063 226.011 16 -1 -1 -11 604.346 233.900 16 7 2 -11 1703.63 272.351 11 6 2 -11 296.353 184.136 11 5 2 -11 106.971 180.553 11 5 -2 -11 596.125 321.051 18 4 -2 -11 962.555 369.345 18 3 -2 -11 1114.69 357.260 18 2 -2 -11 5028.41 520.647 18 1 -2 -11 3669.36 428.944 18 0 -2 -11 829.104 252.418 16 -1 -2 -11 2980.88 358.854 16 7 3 -11 6431.60 455.653 11 6 3 -11 655.020 230.872 11 6 -3 -11 1239.75 295.694 18 5 3 -11 3400.43 372.551 11 5 -3 -11 4252.04 483.103 18 4 -3 -11 791.846 336.317 18 3 -3 -11 501.641 337.099 18 2 -3 -11 135.474 291.297 18 1 -3 -11 691.373 290.643 18 0 -3 -11 286.498 216.575 16 -1 -3 -11 339.830 208.502 16 6 4 -11 664.446 216.824 11 6 -4 -11 1069.41 296.319 18 5 4 -11 358.811 179.926 11 5 -4 -11 175.377 265.113 18 4 -4 -11 1803.11 404.055 18 3 -4 -11 8023.13 641.409 18 2 -4 -11 9113.47 649.205 18 1 -4 -11 5075.75 469.043 18 0 -4 -11 3188.51 370.117 16 -1 -4 -11 10150.4 580.881 16 6 5 -11 833.938 222.117 11 6 -5 -11 1089.70 273.128 18 5 5 -11 540.253 219.835 11 5 -5 -11 506.438 285.302 18 4 5 -11 492.055 202.989 11 4 -5 -11 1124.86 358.415 18 3 -5 -11 3698.44 463.262 18 2 -5 -11 870.256 315.244 18 1 -5 -11 239.998 278.257 18 0 -5 -11 177.916 199.064 16 5 6 -11 3366.75 361.713 11 5 -6 -11 4695.73 452.561 18 4 6 -11 5760.04 441.252 11 4 -6 -11 7082.36 593.395 18 3 -6 -11 3458.71 458.871 18 2 -6 -11 7164.61 590.424 18 1 -6 -11 8424.35 558.161 18 0 -6 -11 2208.27 304.553 16 5 7 -11 1399.01 253.962 11 5 -7 -11 2354.83 362.608 18 4 7 -11 1133.97 228.927 11 4 -7 -11 1920.68 371.318 18 3 -7 -11 1801.24 371.890 18 2 -7 -11 708.755 300.535 18 1 -7 -11 1186.38 281.016 18 4 -8 -11 568.854 281.993 18 3 -8 -11 2294.94 354.031 18 2 -8 -11 3261.12 388.811 18 0 0 0 0.00 0.00 0 ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.52872(4) 0.55818(2) 0.11152(4) 0.04380(15) Uani 1 1 d . . . . . S1 S 0.7782(5) 0.7631(4) 0.2780(8) 0.0789(17) Uani 0.61(5) 1 d . . P A 1 S1A S 0.751(3) 0.7689(9) 0.2691(16) 0.115(3) Uani 0.39(5) 1 d . . P A 2 O1 O 0.59522(18) 0.51885(12) -0.0396(2) 0.0453(5) Uani 1 1 d . . . . . N1 N 0.4114(2) 0.60404(15) 0.2240(2) 0.0456(6) Uani 1 1 d . . . . . N2 N 0.3295(2) 0.65816(16) 0.3851(2) 0.0504(6) Uani 1 1 d . . . . . N3 N 0.2833(2) 0.62017(17) 0.5996(3) 0.0543(7) Uani 1 1 d . . . . . N4 N 0.3813(3) 0.57356(18) 0.6635(3) 0.0592(7) Uani 1 1 d . . . . . N5 N 0.3294(3) 0.52150(19) 0.7209(3) 0.0603(7) Uani 1 1 d . . . . . N6 N 0.6497(3) 0.64058(19) 0.1491(4) 0.0719(9) Uani 1 1 d . . . . . C1 C 0.2052(3) 0.61840(19) 0.0305(3) 0.0534(8) Uani 1 1 d . . . . . H1 H 0.239616 0.596029 -0.037258 0.064 Uiso 1 1 calc R . . . . C2 C 0.0769(3) 0.6456(2) 0.0012(3) 0.0607(9) Uani 1 1 d . . . . . H2 H 0.023743 0.641150 -0.088010 0.073 Uiso 1 1 calc R . . . . C3 C 0.0254(3) 0.6795(2) 0.1014(4) 0.0590(8) Uani 1 1 d . . . . . H3 H -0.061402 0.697173 0.077670 0.071 Uiso 1 1 calc R . . . . C4 C 0.1002(3) 0.6876(2) 0.2366(3) 0.0573(8) Uani 1 1 d . . . . . H4 H 0.066284 0.710609 0.304029 0.069 Uiso 1 1 calc R . . . . C5 C 0.2281(3) 0.65941(18) 0.2648(3) 0.0465(7) Uani 1 1 d . . . . . C6 C 0.2805(3) 0.62583(17) 0.1650(3) 0.0446(6) Uani 1 1 d . . . . . C7 C 0.4375(3) 0.62442(18) 0.3541(3) 0.0472(7) Uani 1 1 d . . . . . C8 C 0.5676(3) 0.6155(3) 0.4562(3) 0.0657(10) Uani 1 1 d . . . . . H8A H 0.630522 0.593439 0.411788 0.099 Uiso 1 1 calc GR . . . . H8B H 0.556259 0.584779 0.530624 0.099 Uiso 1 1 calc GR . . . . H8C H 0.599917 0.662631 0.491971 0.099 Uiso 1 1 calc GR . . . . C9 C 0.3182(3) 0.6800(2) 0.5219(3) 0.0563(8) Uani 1 1 d . . . . . H9A H 0.402354 0.700577 0.572165 0.068 Uiso 1 1 calc R . . . . H9B H 0.251089 0.717983 0.512773 0.068 Uiso 1 1 calc R . . . . C10 C 0.1625(3) 0.5958(2) 0.6172(3) 0.0527(8) Uani 1 1 d . . . . . C11 C 0.1940(3) 0.5320(2) 0.6956(3) 0.0524(8) Uani 1 1 d . . . . . C12 C 0.0959(3) 0.4913(2) 0.7360(4) 0.0649(9) Uani 1 1 d . . . . . H12 H 0.116247 0.448510 0.787283 0.078 Uiso 1 1 calc R . . . . C13 C -0.0313(4) 0.5171(3) 0.6969(5) 0.0762(12) Uani 1 1 d . . . . . H13 H -0.099016 0.491644 0.723167 0.091 Uiso 1 1 calc R . . . . C14 C -0.0625(3) 0.5811(3) 0.6182(5) 0.0784(13) Uani 1 1 d . . . . . H14 H -0.150612 0.596563 0.593350 0.094 Uiso 1 1 calc R . . . . C15 C 0.0320(3) 0.6217(2) 0.5765(4) 0.0662(10) Uani 1 1 d . . . . . H15 H 0.010563 0.664070 0.524096 0.079 Uiso 1 1 calc R . . . . C16 C 0.6968(3) 0.6937(2) 0.1992(4) 0.0557(8) Uani 1 1 d . . . . . C17 C 0.6799(3) 0.5558(2) -0.1089(4) 0.0559(8) Uani 1 1 d . . . . . H17A H 0.672018 0.607646 -0.097603 0.084 Uiso 1 1 calc GR . . . . H17B H 0.655083 0.543743 -0.205447 0.084 Uiso 1 1 calc GR . . . . H17C H 0.770320 0.540994 -0.070774 0.084 Uiso 1 1 calc GR . . . . O2 O 0.460(2) 0.7015(15) 0.859(3) 0.190(10) Uiso 0.25 1 d . . P . . H2A H 0.483546 0.744822 0.844859 0.285 Uiso 0.25 1 d R . P . . H2B H 0.521016 0.671682 0.851499 0.285 Uiso 0.25 1 d R . 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 Cu1 0.0394(2) 0.0534(3) 0.0419(2) -0.0034(2) 0.01615(16) -0.00449(18) S1 0.061(4) 0.072(3) 0.103(3) -0.039(3) 0.0180(11) -0.0150(12) S1A 0.174(8) 0.063(3) 0.097(4) -0.014(3) 0.013(6) -0.004(6) O1 0.0428(10) 0.0513(12) 0.0486(11) -0.0038(9) 0.0239(8) -0.0090(9) N1 0.0401(11) 0.0590(16) 0.0386(12) -0.0054(11) 0.0112(9) 0.0006(11) N2 0.0532(13) 0.0620(17) 0.0357(12) -0.0021(12) 0.0100(10) 0.0097(12) N3 0.0509(13) 0.0714(19) 0.0416(13) 0.0019(13) 0.0130(11) 0.0154(13) N4 0.0485(13) 0.082(2) 0.0486(14) 0.0123(15) 0.0142(11) 0.0125(14) N5 0.0503(14) 0.080(2) 0.0512(15) 0.0097(15) 0.0142(12) 0.0114(14) N6 0.0717(18) 0.075(2) 0.079(2) -0.0272(18) 0.0389(16) -0.0286(17) C1 0.0582(17) 0.059(2) 0.0406(15) -0.0063(14) 0.0071(13) 0.0078(15) C2 0.0587(18) 0.069(2) 0.0467(17) -0.0027(16) -0.0031(14) 0.0076(16) C3 0.0498(16) 0.066(2) 0.0580(19) 0.0074(17) 0.0060(14) 0.0141(16) C4 0.0579(17) 0.065(2) 0.0506(17) 0.0043(16) 0.0161(14) 0.0201(16) C5 0.0496(15) 0.0503(17) 0.0394(14) 0.0018(13) 0.0103(12) 0.0068(13) C6 0.0445(14) 0.0470(16) 0.0423(15) 0.0002(13) 0.0106(12) 0.0018(13) C7 0.0452(14) 0.0574(18) 0.0392(15) -0.0016(13) 0.0106(12) 0.0005(14) C8 0.0460(16) 0.104(3) 0.0440(17) -0.0086(19) 0.0055(13) 0.0047(18) C9 0.0632(18) 0.065(2) 0.0407(16) -0.0054(15) 0.0124(13) 0.0113(16) C10 0.0494(15) 0.073(2) 0.0349(14) -0.0132(15) 0.0091(12) 0.0106(15) C11 0.0467(15) 0.072(2) 0.0392(15) -0.0092(15) 0.0117(12) 0.0061(15) C12 0.0588(19) 0.081(3) 0.057(2) -0.0127(19) 0.0175(15) -0.0047(18) C13 0.0520(19) 0.098(3) 0.081(3) -0.025(3) 0.0199(18) -0.008(2) C14 0.0427(17) 0.109(4) 0.080(3) -0.032(3) 0.0084(16) 0.008(2) C15 0.0560(18) 0.083(3) 0.0546(19) -0.0137(19) 0.0033(15) 0.0210(19) C16 0.0550(17) 0.059(2) 0.0573(18) -0.0065(17) 0.0224(14) -0.0037(16) C17 0.0516(16) 0.065(2) 0.0589(19) 0.0029(17) 0.0288(14) -0.0116(15) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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 O1 Cu1 Cu1 38.13(6) . 3_665 O1 Cu1 Cu1 38.51(5) 3_665 3_665 O1 Cu1 O1 76.64(8) 3_665 . O1 Cu1 N1 94.22(9) 3_665 . O1 Cu1 N1 163.19(9) . . O1 Cu1 N5 93.28(10) 3_665 3_666 O1 Cu1 N5 92.50(9) . 3_666 O1 Cu1 N6 169.58(12) 3_665 . N1 Cu1 Cu1 131.25(7) . 3_665 N1 Cu1 N5 102.21(10) . 3_666 N5 Cu1 Cu1 93.68(8) 3_666 3_665 N6 Cu1 Cu1 133.68(9) . 3_665 N6 Cu1 O1 95.96(11) . . N6 Cu1 N1 91.04(12) . . N6 Cu1 N5 94.40(14) . 3_666 Cu1 O1 Cu1 103.36(8) 3_665 . C17 O1 Cu1 125.6(2) . . C17 O1 Cu1 127.18(19) . 3_665 C6 N1 Cu1 122.32(19) . . C7 N1 Cu1 131.0(2) . . C7 N1 C6 106.5(2) . . C5 N2 C9 126.2(3) . . C7 N2 C5 107.4(2) . . C7 N2 C9 126.0(3) . . N4 N3 C9 118.2(3) . . N4 N3 C10 109.6(3) . . C10 N3 C9 132.0(3) . . N5 N4 N3 109.0(3) . . N4 N5 Cu1 120.0(2) . 3_666 N4 N5 C11 109.3(3) . . C11 N5 Cu1 129.1(2) . 3_666 C16 N6 Cu1 158.5(3) . . C2 C1 H1 121.4 . . C2 C1 C6 117.2(3) . . C6 C1 H1 121.4 . . C1 C2 H2 119.2 . . C1 C2 C3 121.7(3) . . C3 C2 H2 119.2 . . C2 C3 H3 119.2 . . C2 C3 C4 121.7(3) . . C4 C3 H3 119.2 . . C3 C4 H4 122.0 . . C5 C4 C3 116.0(3) . . C5 C4 H4 122.0 . . C4 C5 N2 131.9(3) . . C4 C5 C6 122.6(3) . . C6 C5 N2 105.5(2) . . C1 C6 N1 129.9(3) . . C5 C6 N1 109.3(2) . . C5 C6 C1 120.8(3) . . N1 C7 N2 111.3(3) . . N1 C7 C8 125.6(3) . . N2 C7 C8 123.1(3) . . C7 C8 H8A 109.5 . . C7 C8 H8B 109.5 . . C7 C8 H8C 109.5 . . H8A C8 H8B 109.5 . . H8A C8 H8C 109.5 . . H8B C8 H8C 109.5 . . N2 C9 H9A 109.1 . . N2 C9 H9B 109.1 . . N3 C9 N2 112.7(3) . . N3 C9 H9A 109.1 . . N3 C9 H9B 109.1 . . H9A C9 H9B 107.8 . . N3 C10 C11 104.1(3) . . N3 C10 C15 134.2(4) . . C15 C10 C11 121.6(3) . . N5 C11 C10 108.0(3) . . N5 C11 C12 130.8(4) . . C12 C11 C10 121.2(3) . . C11 C12 H12 121.5 . . C13 C12 C11 117.0(4) . . C13 C12 H12 121.5 . . C12 C13 H13 119.2 . . C12 C13 C14 121.6(4) . . C14 C13 H13 119.2 . . C13 C14 H14 118.8 . . C15 C14 C13 122.4(3) . . C15 C14 H14 118.8 . . C10 C15 H15 121.9 . . C14 C15 C10 116.1(4) . . C14 C15 H15 121.9 . . N6 C16 S1 173.4(5) . . N6 C16 S1A 175.8(13) . . O1 C17 H17A 109.5 . . O1 C17 H17B 109.5 . . O1 C17 H17C 109.5 . . H17A C17 H17B 109.5 . . H17A C17 H17C 109.5 . . H17B C17 H17C 109.5 . . H2A O2 H2B 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cu1 Cu1 3.0291(9) 3_665 Cu1 O1 1.9385(19) . Cu1 O1 1.923(2) 3_665 Cu1 N1 2.023(2) . Cu1 N5 2.425(3) 3_666 Cu1 N6 1.936(3) . S1 C16 1.618(7) . S1A C16 1.580(14) . O1 C17 1.411(3) . N1 C6 1.398(4) . N1 C7 1.313(4) . N2 C5 1.391(4) . N2 C7 1.375(4) . N2 C9 1.452(4) . N3 N4 1.360(4) . N3 C9 1.436(4) . N3 C10 1.378(4) . N4 N5 1.292(4) . N5 C11 1.377(4) . N6 C16 1.144(5) . C1 H1 0.9300 . C1 C2 1.383(4) . C1 C6 1.386(4) . C2 H2 0.9300 . C2 C3 1.385(5) . C3 H3 0.9300 . C3 C4 1.392(5) . C4 H4 0.9300 . C4 C5 1.385(4) . C5 C6 1.386(4) . C7 C8 1.489(4) . C8 H8A 0.9600 . C8 H8B 0.9600 . C8 H8C 0.9600 . C9 H9A 0.9700 . C9 H9B 0.9700 . C10 C11 1.397(5) . C10 C15 1.396(4) . C11 C12 1.393(5) . C12 H12 0.9300 . C12 C13 1.365(5) . C13 H13 0.9300 . C13 C14 1.401(7) . C14 H14 0.9300 . C14 C15 1.370(6) . C15 H15 0.9300 . C17 H17A 0.9600 . C17 H17B 0.9600 . C17 H17C 0.9600 . O2 H2A 0.8498 . O2 H2B 0.8502 . 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 Cu1 N1 C6 C1 3.6(5) . . . . Cu1 N1 C6 C5 -176.2(2) . . . . Cu1 N1 C7 N2 175.6(2) . . . . Cu1 N1 C7 C8 -2.2(5) . . . . Cu1 N5 C11 C10 164.7(2) 3_666 . . . Cu1 N5 C11 C12 -14.5(6) 3_666 . . . N2 C5 C6 N1 0.4(4) . . . . N2 C5 C6 C1 -179.4(3) . . . . N3 N4 N5 Cu1 -166.2(2) . . . 3_666 N3 N4 N5 C11 0.4(4) . . . . N3 C10 C11 N5 0.1(3) . . . . N3 C10 C11 C12 179.4(3) . . . . N3 C10 C15 C14 -178.6(4) . . . . N4 N3 C9 N2 80.5(4) . . . . N4 N3 C10 C11 0.2(3) . . . . N4 N3 C10 C15 179.1(4) . . . . N4 N5 C11 C10 -0.3(4) . . . . N4 N5 C11 C12 -179.6(3) . . . . N5 C11 C12 C13 178.4(4) . . . . C1 C2 C3 C4 -0.1(6) . . . . C2 C1 C6 N1 -179.9(3) . . . . C2 C1 C6 C5 -0.1(5) . . . . C2 C3 C4 C5 -0.5(6) . . . . C3 C4 C5 N2 179.3(4) . . . . C3 C4 C5 C6 0.8(5) . . . . C4 C5 C6 N1 179.3(3) . . . . C4 C5 C6 C1 -0.5(5) . . . . C5 N2 C7 N1 -0.4(4) . . . . C5 N2 C7 C8 177.5(3) . . . . C5 N2 C9 N3 91.1(4) . . . . C6 N1 C7 N2 0.7(4) . . . . C6 N1 C7 C8 -177.2(3) . . . . C6 C1 C2 C3 0.4(6) . . . . C7 N1 C6 C1 179.1(3) . . . . C7 N1 C6 C5 -0.7(4) . . . . C7 N2 C5 C4 -178.7(4) . . . . C7 N2 C5 C6 0.0(4) . . . . C7 N2 C9 N3 -80.6(4) . . . . C9 N2 C5 C4 8.3(6) . . . . C9 N2 C5 C6 -173.0(3) . . . . C9 N2 C7 N1 172.6(3) . . . . C9 N2 C7 C8 -9.5(5) . . . . C9 N3 N4 N5 -176.4(3) . . . . C9 N3 C10 C11 175.4(3) . . . . C9 N3 C10 C15 -5.6(6) . . . . C10 N3 N4 N5 -0.4(4) . . . . C10 N3 C9 N2 -94.5(4) . . . . C10 C11 C12 C13 -0.8(5) . . . . C11 C10 C15 C14 0.1(5) . . . . C11 C12 C13 C14 0.8(6) . . . . C12 C13 C14 C15 -0.4(6) . . . . C13 C14 C15 C10 -0.1(6) . . . . C15 C10 C11 N5 -179.0(3) . . . . C15 C10 C11 C12 0.3(5) . . . .