#------------------------------------------------------------------------------ #$Date: 2020-07-06 05:00:37 +0300 (Mon, 06 Jul 2020) $ #$Revision: 253812 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126453.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_7126453 loop_ _publ_author_name 'Khanra, Somnath' 'Ta, Sabyasachi' 'Paladhi, Ankush' 'Ghosh, Milan' 'Ghosh, Subhasis' 'Hira, Sumit Kumar' 'Manna, Partha Partim' 'Brand\~ao, Paula' 'F\'elix, V\'itor' 'Das, Debasis' _publ_section_title ; A polynuclear Cu(ii) complex for real time monitoring of mitochondrial cytochrome C release during cellular apoptosis. ; _journal_issue 48 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 6563 _journal_page_last 6566 _journal_paper_doi 10.1039/d0cc01606c _journal_volume 56 _journal_year 2020 _chemical_formula_sum 'C14 H10 Cu N2 O3' _chemical_formula_weight 317.78 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2020-02-21 deposited with the CCDC. 2020-04-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 96.696(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.4066(6) _cell_length_b 18.6435(16) _cell_length_c 9.8389(10) _cell_measurement_reflns_used 486 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 25.08 _cell_measurement_theta_min 2.95 _cell_volume 1167.16(19) _computing_cell_refinement 'Bruker Smart' _computing_data_collection 'Bruker Smart' _computing_data_reduction 'Bruker Saint' _computing_molecular_graphics 'Mercury (Macrae et al 2008)' _computing_publication_material 'Olex2(Dolomanov et al 2009)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.956 _diffrn_measured_fraction_theta_max 0.960 _diffrn_measurement_device_type 'CCD diffractometer' _diffrn_measurement_method 'omega and phi scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0674 _diffrn_reflns_av_unetI/netI 0.0422 _diffrn_reflns_Laue_measured_fraction_full 0.956 _diffrn_reflns_Laue_measured_fraction_max 0.960 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 20090 _diffrn_reflns_point_group_measured_fraction_full 0.956 _diffrn_reflns_point_group_measured_fraction_max 0.960 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.121 _diffrn_reflns_theta_min 2.185 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 1.879 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.5998 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour bronze _exptl_crystal_density_diffrn 1.808 _exptl_crystal_description plate _exptl_crystal_F_000 644 _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.040 _exptl_crystal_size_min 0.020 _refine_diff_density_max 1.231 _refine_diff_density_min -0.761 _refine_diff_density_rms 0.130 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.134 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 181 _refine_ls_number_reflns 2477 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.134 _refine_ls_R_factor_all 0.0711 _refine_ls_R_factor_gt 0.0531 _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^)+(0.0690P)^2^+3.7447P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1377 _refine_ls_wR_factor_ref 0.1461 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1984 _reflns_number_total 2477 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0cc01606c2.cif _cod_data_source_block compound_M1 _cod_depositor_comments 'Adding full bibliography for 7126453.cif.' _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7126453 _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 0.753 _shelx_estimated_absorpt_t_max 0.963 _shelx_res_file ; TITL x_a.res in P2(1)/n x.res created by SHELXL-2018/3 at 10:44:49 on 14-Feb-2020 REM Old TITL f.res in P2(1)/n d=40mm t=100s REM SHELXT solution in P2(1)/n REM R1 0.117, Rweak 0.008, Alpha 0.035, Orientation as input REM Formula found by SHELXT: C14 N2 O3 Cu CELL 0.71073 6.4066 18.6435 9.8389 90 96.696 90 ZERR 4 0.0006 0.0016 0.001 0 0.003 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O Cu UNIT 56 40 8 12 4 L.S. 100 PLAN 20 SIZE 0.02 0.04 0.16 TEMP -123.14 BOND $H list 4 fmap 2 acta WGHT 0.069000 3.744700 FVAR 0.46682 CU1 5 0.190479 0.544774 0.485200 11.00000 0.01090 0.02086 = 0.02383 -0.00546 0.00906 -0.00395 O17 4 0.008511 0.475908 0.381090 11.00000 0.01436 0.02151 = 0.01896 -0.00356 0.00930 -0.00022 O19 4 0.937189 0.643457 0.391464 11.00000 0.01105 0.02502 = 0.02410 -0.00300 0.00818 -0.00330 O18 4 0.382967 0.614277 0.573653 11.00000 0.01029 0.02355 = 0.02827 -0.00648 0.01114 -0.00379 N9 3 0.569469 0.586364 0.395070 11.00000 0.00831 0.02280 = 0.02483 0.00147 0.00545 -0.00369 AFIX 43 H9 2 0.681562 0.588406 0.351335 11.00000 -1.20000 AFIX 0 N8 3 0.392943 0.544543 0.356381 11.00000 0.01098 0.01851 = 0.02268 0.00005 0.00373 0.00006 C10 1 0.543767 0.622682 0.507597 11.00000 0.01246 0.01509 = 0.02419 0.00407 0.00642 0.00260 C1 1 0.033270 0.449223 0.256610 11.00000 0.01757 0.01588 = 0.01892 -0.00100 0.00511 0.01006 C12 1 0.891191 0.684295 0.497869 11.00000 0.01512 0.01780 = 0.02147 0.00379 0.00450 0.00529 C6 1 0.214024 0.463720 0.188818 11.00000 0.01406 0.01755 = 0.02063 0.00182 0.00364 0.00144 C16 1 0.672558 0.718440 0.670394 11.00000 0.01334 0.02095 = 0.02357 0.00462 0.00894 0.00229 AFIX 43 H16 2 0.547264 0.712941 0.712347 11.00000 -1.20000 AFIX 0 C7 1 0.386831 0.508800 0.244102 11.00000 0.01310 0.01946 = 0.02150 0.00006 0.00742 0.00019 AFIX 43 H7 2 0.504450 0.512308 0.193932 11.00000 -1.20000 AFIX 0 C11 1 0.704487 0.675164 0.559244 11.00000 0.01323 0.01824 = 0.02100 0.00283 0.00100 -0.00215 C13 1 1.037582 0.735298 0.548340 11.00000 0.01215 0.02714 = 0.02795 0.00411 0.00828 0.00035 AFIX 43 H13 2 1.162258 0.741896 0.506176 11.00000 -1.20000 AFIX 0 C15 1 0.818128 0.769018 0.721009 11.00000 0.02710 0.02148 = 0.02079 -0.00375 0.00645 -0.00124 AFIX 43 H15 2 0.792962 0.798278 0.796455 11.00000 -1.20000 AFIX 0 C14 1 1.001817 0.776699 0.660499 11.00000 0.01814 0.02267 = 0.03083 -0.00285 0.00173 -0.00575 AFIX 43 H14 2 1.104304 0.810688 0.696244 11.00000 -1.20000 AFIX 0 C2 1 -0.122838 0.405222 0.189808 11.00000 0.01657 0.02496 = 0.02480 0.00355 0.00791 0.00015 AFIX 43 H2 2 -0.245602 0.395513 0.232269 11.00000 -1.20000 AFIX 0 C4 1 0.072337 0.389377 -0.002090 11.00000 0.02783 0.02991 = 0.02076 -0.00697 0.00657 0.00037 AFIX 43 H4 2 0.084852 0.369368 -0.089571 11.00000 -1.20000 AFIX 0 C5 1 0.227322 0.432520 0.061647 11.00000 0.02317 0.02860 = 0.02168 -0.00222 0.01134 -0.00317 AFIX 43 H5 2 0.348633 0.441462 0.017182 11.00000 -1.20000 AFIX 0 C3 1 -0.102721 0.375657 0.063963 11.00000 0.02380 0.02652 = 0.02578 -0.00313 -0.00076 -0.00642 AFIX 43 H3 2 -0.210602 0.345359 0.021721 11.00000 -1.20000 AFIX 0 HKLF 4 REM x_a.res in P2(1)/n REM wR2 = 0.1461, GooF = S = 1.134, Restrained GooF = 1.134 for all data REM R1 = 0.0531 for 1984 Fo > 4sig(Fo) and 0.0711 for all 2477 data REM 181 parameters refined using 0 restraints END WGHT 0.0690 3.7447 REM Highest difference peak 1.231, deepest hole -0.761, 1-sigma level 0.130 Q1 1 0.6666 0.5420 0.3540 11.00000 0.05 1.23 Q2 1 0.9426 0.5718 0.3937 11.00000 0.05 1.04 Q3 1 0.8470 0.6197 0.3623 11.00000 0.05 0.69 Q4 1 0.1352 0.5799 0.4136 11.00000 0.05 0.68 Q5 1 0.7402 0.5860 0.2599 11.00000 0.05 0.64 Q6 1 0.9180 0.6629 0.4427 11.00000 0.05 0.63 Q7 1 0.0319 0.4577 0.3370 11.00000 0.05 0.61 Q8 1 0.8592 0.7274 0.6058 11.00000 0.05 0.58 Q9 1 0.0643 0.4248 0.1402 11.00000 0.05 0.58 Q10 1 0.2329 0.5962 0.4587 11.00000 0.05 0.56 Q11 1 0.2171 0.4559 0.1285 11.00000 0.05 0.49 Q12 1 0.9718 0.6506 0.3627 11.00000 0.05 0.47 Q13 1 0.2248 0.5863 0.5308 11.00000 0.05 0.47 Q14 1 0.9712 0.7008 0.5349 11.00000 0.05 0.46 Q15 1 0.9185 0.6108 0.4246 11.00000 0.05 0.46 Q16 1 0.8068 0.6776 0.5333 11.00000 0.05 0.45 Q17 1 0.6382 0.6600 0.5249 11.00000 0.05 0.44 Q18 1 -0.0115 0.5248 0.3954 11.00000 0.05 0.44 Q19 1 0.2599 0.4865 0.2058 11.00000 0.05 0.42 Q20 1 0.1796 0.5103 0.4018 11.00000 0.05 0.42 ; _shelx_res_checksum 79175 _shelx_hkl_file ; 1 0 0 1.60 2.30 1 0 0 0.50 2.50 -1 0 0 -1.30 2.40 1 0 0 0.70 2.40 -1 0 0 1.80 2.30 -1 0 0 -0.70 2.40 2 0 0 6.30 4.70 -2 0 0 3.80 4.60 2 0 0 9.90 4.70 -2 0 0 3.40 3.80 2 0 0 12.60 4.20 -2 0 0 5.50 4.30 -3 0 0 9.70 5.40 3 0 0 10.60 5.30 -3 0 0 7.70 5.90 3 0 0 4.80 5.70 -3 0 0 1.60 5.40 3 0 0 2.10 5.70 4 0 0 -0.70 6.70 4 0 0 2.10 7.60 -4 0 0 9.70 7.80 4 0 0 6.40 7.90 -4 0 0 3.80 6.70 -4 0 0 5.70 7.30 -5 0 0 4.50 10.30 -5 0 0 -11.70 8.80 5 0 0 2.80 9.80 5 0 0 4.70 10.10 -5 0 0 12.80 9.90 5 0 0 -8.60 10.10 -6 0 0 88.09 13.50 6 0 0 86.49 13.40 -6 0 0 80.19 13.40 6 0 0 62.39 13.40 6 0 0 92.89 14.60 -6 0 0 80.49 12.50 7 0 0 -3.00 14.60 7 0 0 0.20 16.90 -7 0 0 -6.70 14.30 7 0 0 -1.40 13.80 -8 0 0 242.38 24.80 8 0 0 175.18 24.80 8 0 0 171.68 21.80 -1 -1 0 1092.39 63.49 1 -1 0 1404.16 63.79 1 -1 0 1425.06 63.89 -1 -1 0 1106.89 63.49 1 1 0 1186.48 63.59 -1 1 0 1286.87 63.89 2 -1 0 9.80 4.50 2 -1 0 13.30 5.50 -2 -1 0 4.70 4.70 -2 -1 0 8.30 4.40 2 -1 0 9.10 5.10 2 1 0 12.00 4.40 -2 1 0 8.90 4.90 2 1 0 12.10 4.50 2 1 0 11.30 3.90 -2 1 0 4.20 4.30 -2 1 0 14.70 5.10 -3 -1 0 369.36 21.80 -3 -1 0 382.26 21.80 3 -1 0 377.26 22.30 3 -1 0 401.16 22.00 3 -1 0 382.66 22.10 -3 -1 0 396.46 21.80 3 1 0 408.16 21.70 -3 1 0 379.56 22.00 -3 1 0 356.36 22.10 -3 1 0 404.96 22.30 3 1 0 369.36 21.70 3 1 0 353.26 21.60 4 -1 0 158.58 15.10 -4 -1 0 185.48 14.50 -4 -1 0 182.58 14.60 4 -1 0 170.18 14.50 -4 -1 0 165.08 13.50 4 -1 0 168.68 15.40 4 1 0 193.38 14.00 -4 1 0 173.38 14.30 -4 1 0 143.99 16.20 4 1 0 179.58 14.70 4 1 0 157.08 14.40 -4 1 0 174.18 15.20 5 -1 0 1429.56 75.39 -5 -1 0 1428.76 75.19 5 -1 0 1313.37 75.09 -5 -1 0 1444.86 74.99 -5 -1 0 1396.86 74.99 5 -1 0 1402.66 75.29 -5 1 0 1485.75 75.59 -5 1 0 1353.16 75.09 5 1 0 1457.85 74.99 5 1 0 1401.26 75.19 -5 1 0 1493.25 75.49 5 1 0 1425.26 74.89 -6 -1 0 111.49 14.00 6 -1 0 92.29 15.80 -6 -1 0 98.89 12.80 -6 -1 0 83.29 13.30 6 -1 0 95.49 13.90 6 -1 0 73.29 14.00 6 1 0 95.29 14.20 -6 1 0 87.89 13.30 6 1 0 90.59 13.20 -6 1 0 107.59 14.50 -6 1 0 104.89 14.70 6 1 0 97.49 13.90 7 -1 0 103.39 17.00 -7 -1 0 92.89 16.80 7 -1 0 103.09 16.30 7 -1 0 73.39 19.20 7 1 0 88.39 16.10 -7 1 0 111.39 17.50 7 1 0 77.69 15.00 -8 -1 0 34.50 19.50 8 -1 0 -3.40 20.40 8 -1 0 2.90 18.00 8 -1 0 16.80 39.70 8 1 0 20.70 17.40 8 1 0 9.30 20.00 -8 1 0 33.20 22.80 0 2 0 2752.02 155.88 0 2 0 3408.56 155.88 -1 -2 0 50.39 3.60 -1 -2 0 44.00 3.60 1 -2 0 36.10 4.20 1 -2 0 39.10 4.40 1 -2 0 30.70 4.00 -1 2 0 38.80 4.20 -1 2 0 27.10 3.90 -1 2 0 41.50 4.40 1 2 0 46.90 3.50 2 -2 0 512.65 23.30 -2 -2 0 367.56 22.30 -2 -2 0 383.96 22.40 2 -2 0 471.15 23.10 -2 -2 0 375.56 22.30 2 2 0 389.26 22.40 -2 2 0 466.65 23.30 2 2 0 382.76 22.40 2 2 0 433.46 22.40 -3 -2 0 212.48 14.10 -3 -2 0 221.18 14.40 -3 -2 0 207.88 14.40 3 -2 0 243.58 15.20 3 -2 0 234.78 15.60 3 -2 0 245.68 15.10 -3 2 0 217.48 15.10 -3 2 0 250.47 15.10 3 2 0 206.28 14.30 -3 2 0 237.18 15.20 3 2 0 209.18 14.60 3 2 0 220.08 14.00 4 -2 0 6.60 7.90 4 -2 0 13.00 7.80 4 -2 0 -3.60 8.50 -4 -2 0 7.50 6.90 -4 -2 0 -1.40 6.10 4 2 0 2.50 7.30 4 2 0 8.90 7.30 -4 2 0 7.90 8.40 -4 2 0 1.30 7.50 4 2 0 15.70 6.60 5 -2 0 671.73 39.50 -5 -2 0 647.94 38.30 -5 -2 0 671.13 38.60 -5 -2 0 678.43 38.50 5 -2 0 741.33 39.80 5 -2 0 678.33 39.60 -5 2 0 706.33 39.50 5 2 0 681.43 38.50 -5 2 0 677.43 39.70 5 2 0 678.73 38.60 -5 2 0 662.83 39.30 5 2 0 680.63 38.80 -6 -2 0 16.70 10.40 6 -2 0 10.20 13.90 6 -2 0 24.80 12.50 6 -2 0 12.00 12.40 -6 -2 0 22.40 11.00 -6 -2 0 29.70 11.70 -6 2 0 19.70 12.20 -6 2 0 33.30 12.60 -6 2 0 41.50 13.20 6 2 0 3.80 11.80 6 2 0 19.30 11.50 6 2 0 22.90 11.00 7 -2 0 8.40 18.60 -7 -2 0 17.60 17.60 -7 -2 0 -8.40 14.30 7 -2 0 25.80 14.70 7 -2 0 22.20 15.80 7 2 0 27.50 16.10 7 2 0 17.70 14.30 -7 2 0 31.70 23.60 -7 2 0 5.40 15.20 7 2 0 21.70 13.30 8 -2 0 25.70 29.30 8 -2 0 37.30 19.10 8 -2 0 39.30 21.60 -8 -2 0 91.49 21.20 8 2 0 22.60 20.00 8 2 0 23.60 17.20 -8 2 0 95.19 21.90 0 -3 0 -0.90 1.90 0 -3 0 0.30 2.00 0 3 0 1.00 1.90 0 3 0 0.70 1.90 0 3 0 -3.20 1.80 -1 -3 0 62.99 4.00 1 -3 0 42.70 5.50 -1 -3 0 67.89 4.00 1 -3 0 51.29 6.00 -1 3 0 49.50 5.80 -1 3 0 42.70 5.30 -1 3 0 47.90 5.50 1 3 0 76.19 3.70 1 3 0 67.19 4.30 2 -3 0 80.39 8.60 -2 -3 0 103.99 7.40 2 -3 0 89.69 9.90 -2 -3 0 98.59 7.20 2 -3 0 97.89 9.50 -2 3 0 104.69 9.60 2 3 0 98.29 7.40 2 3 0 113.49 6.90 2 3 0 99.29 7.50 -2 3 0 92.19 8.90 -2 3 0 81.89 8.90 3 -3 0 356.16 20.80 -3 -3 0 310.77 19.50 -3 -3 0 303.87 19.60 3 -3 0 400.26 21.30 3 -3 0 412.36 21.20 -3 3 0 347.37 20.70 3 3 0 286.27 19.50 3 3 0 316.77 19.80 -3 3 0 388.26 20.60 3 3 0 316.57 19.20 -3 3 0 407.26 21.00 -4 -3 0 783.02 44.20 -4 -3 0 733.03 44.30 4 -3 0 885.61 45.50 4 -3 0 939.41 45.50 4 -3 0 970.30 45.90 -4 -3 0 747.83 44.40 -4 3 0 888.01 45.50 4 3 0 754.62 44.10 -4 3 0 869.11 46.30 4 3 0 751.12 44.30 4 3 0 778.82 44.50 -4 3 0 923.91 45.40 -5 -3 0 1782.22 97.89 5 -3 0 1934.31 98.69 5 -3 0 2072.39 99.19 -5 -3 0 1788.12 97.59 -5 -3 0 1830.32 97.69 5 -3 0 1894.01 98.79 -5 3 0 1964.20 98.69 5 3 0 1810.22 97.59 5 3 0 1771.32 97.59 -5 3 0 1969.00 98.99 -5 3 0 2010.70 98.79 5 3 0 1782.52 97.89 -6 -3 0 69.59 12.50 -6 -3 0 63.29 11.60 6 -3 0 42.00 13.40 -6 -3 0 58.59 10.50 6 -3 0 26.10 14.60 6 -3 0 43.10 13.40 6 3 0 44.40 11.60 6 3 0 41.30 12.10 -6 3 0 42.80 13.00 -6 3 0 36.20 13.90 6 3 0 47.90 11.40 -6 3 0 41.70 12.70 7 -3 0 12.30 20.40 7 -3 0 33.80 15.80 7 -3 0 9.20 15.70 -7 -3 0 10.20 12.30 -7 -3 0 21.00 14.50 -7 3 0 20.20 16.10 7 3 0 12.40 15.60 -7 3 0 -4.60 17.60 7 3 0 25.00 13.30 7 3 0 16.40 14.30 8 -3 0 -9.50 18.70 8 -3 0 -1.40 20.80 8 -3 0 -48.50 30.10 -8 3 0 30.60 20.60 8 3 0 10.00 15.80 8 3 0 -19.10 18.00 0 -4 0 258.47 13.60 0 -4 0 248.98 13.70 0 4 0 234.18 13.60 0 4 0 268.67 13.60 0 4 0 244.58 13.60 -1 -4 0 2106.59 102.39 1 -4 0 1904.71 103.09 -1 -4 0 2058.89 102.39 1 -4 0 1998.60 103.29 1 -4 0 1935.51 103.19 -1 4 0 2017.10 103.09 -1 4 0 1990.20 103.19 -1 4 0 2067.39 103.29 1 4 0 2116.19 102.39 2 -4 0 341.67 20.30 -2 -4 0 356.66 18.20 -2 -4 0 363.26 18.30 2 -4 0 323.37 20.00 2 -4 0 316.07 19.90 -2 4 0 306.97 19.60 2 4 0 363.96 18.10 -2 4 0 328.37 20.10 2 4 0 370.76 18.50 -2 4 0 293.77 19.60 2 4 0 372.76 18.40 3 -4 0 4.90 7.30 3 -4 0 2.70 7.00 -3 -4 0 -5.50 4.20 -3 -4 0 4.70 4.60 -3 -4 0 6.80 4.50 3 -4 0 2.70 6.40 -3 4 0 13.20 6.90 3 4 0 10.70 5.10 -3 4 0 6.90 6.30 3 4 0 -3.00 5.00 -3 4 0 12.70 6.30 3 4 0 6.70 4.00 -4 -4 0 320.27 20.70 -4 -4 0 318.27 20.50 4 -4 0 401.26 22.90 4 -4 0 335.77 22.40 4 -4 0 408.66 23.10 -4 -4 0 298.07 20.30 -4 4 0 372.46 22.50 4 4 0 325.87 20.10 4 4 0 303.37 20.80 4 4 0 315.17 21.00 -4 4 0 384.56 23.10 -4 4 0 374.36 22.50 -5 -4 0 439.26 28.20 -5 -4 0 449.46 28.40 -5 -4 0 440.06 28.40 5 -4 0 500.65 31.00 5 -4 0 503.25 30.70 5 -4 0 553.44 31.50 -5 4 0 528.95 30.80 -5 4 0 520.85 30.90 -5 4 0 521.65 30.50 5 4 0 441.66 27.90 5 4 0 447.76 28.90 5 4 0 433.76 28.50 -6 -4 0 412.36 27.60 6 -4 0 423.56 30.40 6 -4 0 445.86 30.50 -6 -4 0 412.16 28.00 -6 -4 0 391.96 27.10 6 -4 0 463.75 32.30 -6 4 0 475.75 31.30 -6 4 0 419.36 30.30 6 4 0 411.96 27.90 -6 4 0 515.45 30.50 6 4 0 397.56 27.20 6 4 0 384.06 28.30 7 -4 0 75.39 22.10 7 -4 0 57.89 16.90 -7 -4 0 66.69 14.70 -7 -4 0 33.00 12.00 7 -4 0 42.70 16.50 7 4 0 52.09 13.50 -7 4 0 74.69 21.40 -7 4 0 36.30 18.90 7 4 0 42.10 15.10 7 4 0 40.40 14.40 8 -4 0 25.60 31.90 8 -4 0 7.00 21.00 8 -4 0 -15.00 19.80 8 4 0 -2.30 18.30 -8 4 0 27.30 21.20 8 4 0 27.50 15.60 0 -5 0 -3.80 3.20 0 -5 0 2.10 3.60 0 -5 0 0.90 1.60 0 5 0 -5.40 3.70 0 5 0 10.10 3.60 0 5 0 -9.30 3.20 1 -5 0 9.70 5.00 1 -5 0 7.00 4.10 1 -5 0 -7.50 5.20 -1 -5 0 -0.70 1.70 -1 5 0 4.20 4.80 -1 5 0 -5.70 4.30 1 5 0 7.40 1.80 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14 10 39.50 18.70 2 14 -10 22.50 16.60 1 -14 -10 36.70 16.20 -1 14 10 33.80 17.40 -1 14 10 34.20 27.90 1 14 -10 23.30 18.00 0 -14 -10 36.70 16.00 0 -14 10 101.49 18.10 0 14 10 43.80 17.90 0 14 -10 65.49 19.60 0 14 10 82.99 29.40 4 0 -11 50.99 26.50 -4 0 11 -17.20 15.50 4 0 -11 -17.50 14.90 3 0 -11 -16.20 13.40 3 0 -11 22.70 20.30 -3 0 11 13.20 15.20 -2 0 11 -17.00 14.60 2 0 -11 -17.80 12.90 -2 0 11 -16.90 17.40 2 0 -11 29.00 18.60 1 0 -11 147.09 20.40 1 0 -11 99.19 15.90 -1 0 11 124.79 17.10 0 0 -11 -18.60 12.90 0 0 11 6.00 14.70 0 0 -11 19.30 17.10 -1 0 -11 -15.00 14.10 -1 0 -11 -30.10 23.40 1 0 11 24.20 15.30 2 0 11 -18.50 16.00 2 0 11 -15.30 18.30 -2 0 -11 5.70 16.10 3 0 11 68.49 20.70 3 0 11 91.19 22.10 -3 0 -11 94.19 20.70 -4 -1 11 114.99 18.00 4 -1 -11 105.19 17.40 4 -1 -11 186.88 29.60 -4 1 11 170.18 19.20 4 1 -11 181.68 28.30 4 1 -11 61.59 15.70 -3 -1 11 -8.30 14.60 3 -1 -11 2.90 13.80 3 -1 -11 31.30 21.50 -3 1 11 22.80 15.60 3 1 -11 7.50 13.70 3 1 -11 40.50 20.50 2 -1 -11 182.58 18.30 2 -1 -11 194.98 22.50 -2 -1 11 216.18 23.80 -2 -1 11 144.89 21.80 -2 1 11 152.88 22.60 -2 1 11 172.98 19.20 2 1 -11 183.98 18.40 2 1 -11 199.38 22.70 1 -1 -11 21.70 13.40 -1 -1 11 -3.30 14.90 1 -1 -11 31.60 17.40 -1 1 11 25.70 17.80 -1 1 11 31.90 15.00 1 1 -11 6.10 13.00 1 1 -11 42.00 17.90 0 -1 -11 32.10 17.50 0 -1 11 26.80 14.30 0 -1 -11 11.90 13.90 0 1 11 17.50 15.60 0 1 -11 12.20 17.20 0 1 -11 22.90 13.40 -1 -1 -11 -12.40 13.90 1 -1 11 29.30 17.70 1 -1 11 1.10 15.00 1 1 11 7.80 14.90 -1 1 -11 13.60 14.50 -1 1 -11 16.60 17.60 -2 -1 -11 10.40 16.00 2 -1 11 4.90 17.20 2 -1 11 12.90 19.30 2 1 11 27.00 17.40 -2 1 -11 21.50 16.30 2 1 11 -7.10 18.50 3 -1 11 25.20 20.60 -3 -1 -11 22.30 18.10 3 -1 11 45.40 19.90 3 1 11 13.70 19.10 -3 1 -11 10.60 18.20 3 1 11 20.50 20.70 -4 -2 11 -17.30 15.60 4 -2 -11 -0.40 15.50 4 -2 -11 34.40 26.40 4 2 -11 0.10 14.80 4 2 -11 5.00 26.20 -4 2 11 -18.70 16.40 3 -2 -11 -36.20 11.50 3 -2 -11 40.60 22.10 -3 -2 11 -22.30 14.80 3 2 -11 -5.20 13.80 3 2 -11 34.60 20.30 -3 2 11 -4.40 15.00 -2 -2 11 15.80 14.90 2 -2 -11 -5.30 12.90 2 -2 -11 16.30 18.10 2 2 -11 3.10 13.20 -2 2 11 16.90 15.40 -2 2 11 -9.00 19.70 2 2 -11 23.80 18.60 -1 -2 11 62.99 15.40 1 -2 -11 49.99 18.00 1 -2 -11 52.29 14.50 -1 2 11 38.90 18.40 -1 2 11 36.10 15.90 1 2 -11 37.80 13.80 1 2 -11 62.69 17.90 0 -2 -11 176.98 20.90 0 -2 11 188.08 19.10 0 -2 -11 154.08 18.20 0 2 11 125.99 27.60 0 2 11 166.78 19.30 0 2 -11 169.38 21.00 0 2 -11 162.08 17.80 1 -2 11 81.39 16.70 -1 -2 -11 48.30 15.30 1 -2 11 83.49 19.30 1 2 11 57.49 16.30 -1 2 -11 52.79 19.00 -1 2 -11 49.90 15.20 2 -2 11 17.70 17.60 -2 -2 -11 29.60 15.30 2 -2 11 44.00 19.60 -2 2 -11 40.50 17.20 2 2 11 34.40 18.90 2 2 11 27.70 16.60 3 -2 11 124.99 21.60 -3 -2 -11 105.99 20.90 3 -2 11 121.59 22.80 -3 2 -11 82.69 20.70 3 2 11 87.39 20.70 3 2 11 98.19 23.00 4 -3 -11 72.49 28.00 4 -3 -11 33.00 16.70 -4 -3 11 24.00 20.90 4 3 -11 48.40 27.20 4 3 -11 3.60 15.60 -4 3 11 22.70 17.20 3 -3 -11 125.49 17.80 3 -3 -11 178.68 25.20 -3 -3 11 143.19 23.80 -3 3 11 151.98 19.40 -3 3 11 149.88 32.60 3 3 -11 122.79 17.20 3 3 -11 193.18 25.30 2 -3 -11 208.08 23.20 -2 -3 11 192.08 21.30 2 -3 -11 232.98 24.60 -2 3 11 180.28 23.20 2 3 -11 188.28 23.00 -2 3 11 178.78 19.90 2 3 -11 187.68 18.50 1 -3 -11 58.79 14.70 1 -3 -11 73.39 19.30 -1 -3 11 51.99 15.50 1 3 -11 71.29 18.30 -1 3 11 55.69 16.60 1 3 -11 72.19 14.40 -1 3 11 32.00 19.40 0 -3 -11 -12.80 13.30 0 -3 11 -5.00 13.80 0 -3 -11 12.60 19.30 0 3 11 -3.60 19.80 0 3 11 1.80 15.10 0 3 -11 1.30 17.10 0 3 -11 9.00 13.50 1 -3 11 -9.60 18.30 1 -3 11 15.10 15.30 -1 -3 -11 4.90 13.80 -1 3 -11 -14.70 17.90 -1 3 -11 -2.10 13.90 1 3 11 0.30 26.30 1 3 11 1.60 15.60 2 -3 11 -6.40 17.10 -2 -3 -11 9.90 16.00 2 -3 11 16.90 20.20 -2 3 -11 -15.40 16.50 2 3 11 -3.00 16.60 2 3 11 2.10 18.40 -3 -3 -11 20.20 18.20 -3 3 -11 13.10 19.20 4 -4 -11 -1.80 16.80 -4 -4 11 -17.80 14.90 4 4 -11 -11.70 15.30 4 4 -11 0.30 29.80 -4 4 11 1.40 17.10 3 -4 -11 15.90 15.20 3 -4 -11 56.39 23.80 -3 -4 11 13.00 14.60 3 4 -11 39.30 22.20 -3 4 11 -1.00 16.30 -3 4 11 24.80 22.80 3 4 -11 1.80 14.00 2 -4 -11 21.20 19.30 -2 -4 11 27.00 15.80 2 -4 -11 16.20 14.00 2 4 -11 2.20 13.50 -2 4 11 7.50 15.80 2 4 -11 30.80 19.30 -2 4 11 -18.30 20.10 -1 -4 11 13.50 14.20 1 -4 -11 27.50 18.00 1 -4 -11 -9.40 13.50 -1 4 11 -16.80 14.80 -1 4 11 26.10 18.50 1 4 -11 19.30 17.50 1 4 -11 -6.60 12.60 0 -4 11 87.69 15.60 0 -4 -11 65.89 15.20 0 4 -11 86.49 18.60 0 4 11 45.30 19.90 0 4 -11 69.69 14.90 0 4 11 67.59 16.80 -1 -4 -11 -3.70 14.50 1 -4 11 36.90 19.00 1 -4 11 23.80 15.50 -1 4 -11 -3.60 14.90 -1 4 -11 -18.30 18.70 1 4 11 45.20 16.10 1 4 11 -0.60 22.00 -2 -4 -11 99.89 17.40 2 -4 11 129.49 20.00 2 -4 11 121.19 28.20 -2 4 -11 111.69 20.00 2 4 11 146.39 19.80 2 4 11 112.29 20.60 -4 -5 11 7.50 15.40 4 -5 -11 -16.30 16.80 4 5 -11 -14.70 15.70 -4 5 11 3.20 17.80 3 -5 -11 212.08 22.30 -3 -5 11 255.37 26.70 3 5 -11 339.17 35.90 -3 5 11 246.18 23.70 3 5 -11 232.78 25.70 -3 5 11 227.08 28.10 -2 -5 11 78.99 15.60 2 -5 -11 41.80 14.90 2 5 -11 74.89 15.10 -2 5 11 52.89 22.40 -2 5 11 86.69 17.60 2 5 -11 85.29 20.80 -1 -5 11 100.09 17.00 1 -5 -11 48.50 15.30 -1 5 11 37.90 20.80 1 5 -11 86.49 18.60 -1 5 11 90.69 17.70 1 5 -11 77.99 14.90 0 -5 -11 -16.10 13.80 0 -5 11 -15.80 18.10 0 -5 11 -12.80 14.10 0 5 11 -25.30 19.00 0 5 11 14.00 15.80 0 5 -11 23.70 17.50 0 5 -11 -13.10 13.60 -1 -5 -11 -2.30 14.00 1 -5 11 4.00 15.50 1 5 11 -25.30 21.10 1 5 11 2.90 15.80 -1 5 -11 8.80 15.60 -1 5 -11 10.90 19.50 2 -5 11 -14.10 16.40 2 -5 11 10.30 19.70 -2 -5 -11 -17.60 14.90 2 5 11 29.50 17.50 -2 5 -11 5.80 16.60 2 5 11 0.30 18.30 4 -6 -11 9.10 17.90 -4 -6 11 43.80 17.10 4 6 -11 14.70 17.10 -4 6 11 79.29 20.30 3 -6 -11 -40.90 15.10 -3 -6 11 23.40 15.50 -3 6 11 15.90 17.80 -3 6 11 62.79 28.60 3 6 -11 -27.60 14.30 3 6 -11 61.69 23.40 -2 -6 11 51.79 14.90 2 -6 -11 19.10 12.70 2 6 -11 40.50 14.40 -2 6 11 22.30 22.80 2 6 -11 75.39 20.50 -2 6 11 54.59 17.20 1 -6 -11 46.80 14.80 -1 -6 11 45.10 22.10 -1 6 11 48.50 17.00 1 6 -11 59.99 19.10 1 6 -11 42.20 14.50 -1 6 11 25.20 21.90 0 -6 -11 14.00 15.00 0 -6 11 82.39 20.30 0 -6 11 32.60 14.80 0 6 11 22.40 21.30 0 6 -11 73.79 18.00 0 6 -11 37.40 14.40 0 6 11 32.00 16.90 0 6 11 44.60 19.40 -1 -6 -11 10.00 14.60 1 -6 11 -31.30 20.20 1 -6 11 22.70 15.60 -1 6 -11 12.20 19.60 -1 6 -11 14.30 16.10 1 6 11 -16.50 16.10 1 6 11 -3.10 21.30 -2 -6 -11 139.89 19.40 2 -6 11 200.58 24.80 2 -6 11 195.08 22.00 2 6 11 176.78 21.60 2 6 11 155.58 36.40 -2 6 -11 115.09 21.20 4 -7 -11 9.80 17.10 4 7 -11 3.30 16.50 3 -7 -11 294.07 30.00 -3 -7 11 337.17 28.30 -3 7 11 341.07 31.60 -3 7 11 269.27 32.20 3 7 -11 283.37 28.00 3 7 -11 320.37 37.20 2 -7 -11 51.39 15.20 -2 -7 11 76.29 15.40 2 7 -11 49.50 15.10 -2 7 11 68.09 17.40 2 7 -11 84.89 21.40 -2 7 11 58.89 24.40 -1 -7 11 139.09 16.90 1 -7 -11 81.99 16.70 1 7 -11 101.89 16.30 1 7 -11 103.19 20.60 -1 7 11 89.59 23.40 -1 7 11 106.69 18.00 1 -7 11 46.00 20.70 1 -7 11 5.70 16.00 -1 -7 -11 -13.50 14.60 1 7 11 -0.60 16.00 1 7 11 -28.90 22.00 -1 7 -11 -3.10 20.90 -1 7 -11 1.10 16.30 2 -7 11 -10.60 21.50 -2 -7 -11 -18.40 16.20 2 -7 11 -7.10 18.60 -2 7 -11 -12.90 17.50 2 7 11 -27.10 26.90 2 7 11 16.60 17.90 3 -8 -11 -7.70 16.40 -3 -8 11 -2.80 15.10 3 8 -11 -23.80 15.00 -3 8 11 -5.70 18.00 -3 8 11 -14.30 26.10 -2 -8 11 -19.00 13.50 2 -8 -11 -5.80 15.80 2 8 -11 11.20 21.20 2 8 -11 -16.40 14.50 -2 8 11 -12.70 25.20 -2 8 11 7.30 16.90 -1 -8 -11 65.59 17.10 1 -8 11 61.09 17.30 1 8 11 82.39 18.10 -1 8 -11 70.69 23.00 -1 8 -11 55.19 17.10 1 8 11 53.29 24.50 2 -8 11 76.99 19.60 -2 -8 -11 33.30 17.20 -2 8 -11 50.39 18.10 2 8 11 67.19 19.10 2 8 11 48.90 27.20 3 -9 -11 73.59 19.70 -3 -9 11 73.19 20.30 -3 9 11 81.09 29.30 -3 9 11 76.59 20.80 3 9 -11 62.69 17.30 2 -9 -11 11.20 16.30 -2 -9 11 82.09 16.00 -2 9 11 58.39 18.70 2 9 -11 22.00 15.90 -2 9 11 44.90 27.10 1 -9 -11 129.79 18.40 -1 -9 11 172.38 18.50 1 9 -11 172.48 23.10 -1 9 11 148.39 20.60 -1 9 11 130.69 27.30 1 9 -11 129.39 19.00 1 -9 11 21.60 17.10 -1 -9 -11 -3.20 15.80 -1 9 -11 28.50 17.40 -1 9 -11 20.50 23.10 1 9 11 17.00 17.80 -2 -10 11 4.90 14.80 2 -10 -11 -12.60 16.70 -2 10 11 1.70 28.50 -2 10 11 -1.00 18.20 2 10 -11 -2.10 16.30 1 -10 -11 10.90 15.80 -1 -10 11 -8.30 16.10 -1 10 11 -25.30 27.00 -1 10 11 12.70 17.40 1 10 -11 27.70 17.00 1 10 -11 57.79 33.10 0 -10 11 12.50 17.10 0 -10 -11 -34.60 15.30 0 10 -11 1.80 16.60 0 10 11 10.70 17.60 0 10 11 5.40 25.70 0 10 -11 -2.90 20.60 1 -10 11 161.88 21.30 -1 -10 -11 124.09 19.10 1 10 11 122.09 19.60 -1 10 -11 191.08 27.50 -1 10 -11 110.29 19.90 2 -11 -11 155.08 21.20 -2 11 11 181.68 40.70 -2 11 11 129.69 22.10 2 11 -11 170.08 20.90 1 -11 -11 -37.20 15.70 -1 -11 11 29.90 17.80 1 11 -11 0.90 17.10 -1 11 11 0.60 17.90 0 -11 11 29.30 18.40 0 -11 -11 -16.00 16.10 0 11 -11 22.00 17.60 0 11 11 2.30 29.90 0 11 11 -9.00 17.30 -3 0 12 1.60 18.10 3 0 -12 70.79 28.60 3 0 -12 -22.40 16.00 2 0 -12 70.69 24.50 2 0 -12 59.99 17.70 -2 0 12 87.09 19.00 1 0 -12 15.10 36.70 1 0 -12 -8.80 15.60 -1 0 12 -14.60 16.60 0 0 12 92.89 19.40 0 0 -12 82.69 18.00 -1 0 -12 -2.80 17.30 1 0 12 7.70 17.50 1 0 12 -7.10 20.80 3 -1 -12 35.60 30.10 -3 -1 12 -19.80 17.40 3 -1 -12 11.20 16.60 3 1 -12 32.70 26.90 3 1 -12 -39.50 15.40 -3 1 12 33.30 18.70 -2 -1 12 1.50 17.30 2 -1 -12 5.50 32.90 2 -1 -12 -15.90 15.90 2 1 -12 5.90 15.90 2 1 -12 55.09 24.10 -2 1 12 1.70 16.80 1 -1 -12 60.59 17.50 -1 -1 12 87.69 18.40 1 1 -12 95.59 24.10 1 1 -12 55.49 17.10 -1 1 12 79.69 19.10 0 -1 -12 34.40 17.50 0 -1 12 41.30 17.80 0 1 -12 27.00 16.80 0 1 12 72.79 18.80 1 -1 12 50.19 22.20 1 -1 12 70.09 19.40 -1 -1 -12 37.10 17.30 -1 1 -12 37.40 17.90 1 1 12 58.69 19.50 3 -2 -12 18.20 17.10 -3 -2 12 60.09 18.50 3 2 -12 112.09 27.60 3 2 -12 36.90 16.90 -3 2 12 45.60 19.20 -2 -2 12 145.59 20.50 2 -2 -12 119.59 19.10 2 2 -12 117.79 18.70 2 2 -12 179.98 27.20 -2 2 12 131.59 21.00 1 -2 -12 -3.10 16.10 -1 -2 12 30.00 17.60 1 2 -12 4.90 15.90 1 2 -12 27.20 22.40 -1 2 12 10.90 18.30 0 -2 -12 -0.60 16.80 0 -2 12 23.40 17.20 0 2 12 5.60 17.70 0 2 -12 -6.50 16.50 -1 -2 -12 -16.00 17.20 1 -2 12 12.50 18.80 1 -2 12 -21.50 21.50 1 2 12 5.80 18.70 -1 2 -12 -10.80 17.40 3 -3 -12 -33.70 16.00 -3 -3 12 -11.60 17.20 -3 3 12 0.50 19.10 3 3 -12 86.49 28.70 3 3 -12 2.80 16.30 -2 -3 12 39.60 17.50 2 -3 -12 -8.40 16.50 2 3 -12 5.10 16.10 -2 3 12 27.90 18.40 2 3 -12 75.89 25.00 -1 -3 12 13.90 17.50 1 -3 -12 18.20 17.10 -1 3 12 52.69 18.60 1 3 -12 30.80 16.10 -1 3 12 -25.00 22.70 1 3 -12 50.49 23.20 0 -3 12 58.59 17.80 0 -3 -12 44.20 17.10 0 3 -12 55.19 29.70 0 3 -12 57.79 17.20 0 3 12 12.50 19.00 1 -3 12 57.29 23.20 -1 -3 -12 31.00 17.40 1 -3 12 13.50 19.30 -1 3 -12 23.20 18.70 1 3 12 38.20 19.10 3 -4 -12 137.39 19.80 3 4 -12 139.99 19.40 2 -4 -12 51.59 17.70 -2 -4 12 70.49 18.50 2 4 -12 68.79 26.00 -2 4 12 64.59 18.80 2 4 -12 56.49 17.10 -1 -4 12 110.29 18.50 1 -4 -12 64.99 18.50 1 4 -12 111.69 25.30 -1 4 12 43.80 25.60 -1 4 12 106.59 20.00 1 4 -12 70.69 17.60 0 -4 -12 -17.50 16.60 0 -4 12 28.90 22.50 0 -4 12 1.50 17.80 0 4 12 16.40 18.70 0 4 -12 0.60 17.10 0 4 -12 18.90 22.30 1 -4 12 -27.90 18.30 -1 -4 -12 -8.10 17.30 1 -4 12 47.30 25.40 -1 4 -12 -36.80 16.90 1 4 12 13.60 18.90 -2 -5 12 -3.10 17.10 2 -5 -12 -17.30 17.00 -2 5 12 21.80 19.20 2 5 -12 -16.10 16.70 2 5 -12 1.00 25.60 1 -5 -12 -5.70 17.10 -1 -5 12 3.90 16.50 -1 5 12 -25.20 18.80 1 5 -12 -7.00 16.00 1 5 -12 24.50 23.80 -1 5 12 -11.50 26.60 0 -5 12 103.69 18.90 0 -5 -12 56.69 18.20 0 5 12 61.09 27.60 0 5 -12 93.29 24.70 0 5 12 87.99 20.20 0 5 -12 62.29 18.00 -2 -6 12 -5.10 16.60 2 -6 -12 6.10 17.30 2 6 -12 19.40 36.20 -2 6 12 -18.40 19.00 2 6 -12 -33.90 15.70 1 -6 -12 22.70 17.90 -1 -6 12 69.29 17.60 1 6 -12 11.20 16.70 1 6 -12 49.40 24.80 -1 6 12 32.20 19.70 -1 6 12 43.60 29.00 0 -6 -12 -15.60 17.20 0 -6 12 20.90 16.90 0 6 12 -15.40 27.30 0 6 -12 23.50 24.40 0 6 -12 12.60 16.90 0 6 12 -11.00 19.30 -1 -7 12 9.30 17.00 1 -7 -12 22.80 18.20 -1 7 12 37.80 29.90 1 7 -12 55.29 25.90 1 7 -12 -6.10 16.40 -1 7 12 18.60 19.10 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 12915 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.19048(8) 0.54477(3) 0.48520(6) 0.0180(2) Uani 1 1 d . . . . . O17 O 0.0085(5) 0.47591(17) 0.3811(3) 0.0177(6) Uani 1 1 d . . . . . O19 O 0.9372(5) 0.64346(17) 0.3915(3) 0.0196(7) Uani 1 1 d . . . . . O18 O 0.3830(5) 0.61428(17) 0.5737(3) 0.0200(7) Uani 1 1 d . . . . . N9 N 0.5695(5) 0.5864(2) 0.3951(4) 0.0184(8) Uani 1 1 d . . . . . H9 H 0.681562 0.588406 0.351335 0.022 Uiso 1 1 calc R U . . . N8 N 0.3929(5) 0.5445(2) 0.3564(4) 0.0173(7) Uani 1 1 d . . . . . C10 C 0.5438(7) 0.6227(2) 0.5076(5) 0.0169(9) Uani 1 1 d . . . . . C1 C 0.0333(7) 0.4492(2) 0.2566(5) 0.0172(9) Uani 1 1 d . . . . . C12 C 0.8912(7) 0.6843(2) 0.4979(5) 0.0179(9) Uani 1 1 d . . . . . C6 C 0.2140(7) 0.4637(2) 0.1888(5) 0.0173(9) Uani 1 1 d . . . . . C16 C 0.6726(7) 0.7184(2) 0.6704(5) 0.0188(9) Uani 1 1 d . . . . . H16 H 0.547264 0.712941 0.712347 0.023 Uiso 1 1 calc R U . . . C7 C 0.3868(7) 0.5088(2) 0.2441(4) 0.0176(9) Uani 1 1 d . . . . . H7 H 0.504450 0.512308 0.193932 0.021 Uiso 1 1 calc R U . . . C11 C 0.7045(7) 0.6752(2) 0.5592(4) 0.0176(9) Uani 1 1 d . . . . . C13 C 1.0376(7) 0.7353(3) 0.5483(5) 0.0219(10) Uani 1 1 d . . . . . H13 H 1.162258 0.741896 0.506176 0.026 Uiso 1 1 calc R U . . . C15 C 0.8181(7) 0.7690(3) 0.7210(5) 0.0228(10) Uani 1 1 d . . . . . H15 H 0.792962 0.798278 0.796455 0.027 Uiso 1 1 calc R U . . . C14 C 1.0018(7) 0.7767(3) 0.6605(5) 0.0240(10) Uani 1 1 d . . . . . H14 H 1.104304 0.810688 0.696244 0.029 Uiso 1 1 calc R U . . . C2 C -0.1228(7) 0.4052(3) 0.1898(5) 0.0217(10) Uani 1 1 d . . . . . H2 H -0.245602 0.395513 0.232269 0.026 Uiso 1 1 calc R U . . . C4 C 0.0723(8) 0.3894(3) -0.0021(5) 0.0259(11) Uani 1 1 d . . . . . H4 H 0.084852 0.369368 -0.089571 0.031 Uiso 1 1 calc R U . . . C5 C 0.2273(7) 0.4325(3) 0.0616(5) 0.0238(10) Uani 1 1 d . . . . . H5 H 0.348633 0.441462 0.017182 0.029 Uiso 1 1 calc R U . . . C3 C -0.1027(8) 0.3757(3) 0.0640(5) 0.0257(11) Uani 1 1 d . . . . . H3 H -0.210602 0.345359 0.021721 0.031 Uiso 1 1 calc R U . . . 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 0.0109(3) 0.0209(3) 0.0238(3) -0.0055(2) 0.0091(2) -0.0039(2) O17 0.0144(14) 0.0215(16) 0.0190(15) -0.0036(12) 0.0093(12) -0.0002(12) O19 0.0110(14) 0.0250(17) 0.0241(16) -0.0030(13) 0.0082(12) -0.0033(13) O18 0.0103(14) 0.0236(17) 0.0283(17) -0.0065(14) 0.0111(12) -0.0038(13) N9 0.0083(16) 0.023(2) 0.025(2) 0.0015(16) 0.0055(14) -0.0037(15) N8 0.0110(16) 0.0185(18) 0.0227(19) 0.0001(16) 0.0037(14) 0.0001(15) C10 0.0125(19) 0.015(2) 0.024(2) 0.0041(17) 0.0064(16) 0.0026(17) C1 0.018(2) 0.016(2) 0.019(2) -0.0010(17) 0.0051(16) 0.0101(18) C12 0.015(2) 0.018(2) 0.021(2) 0.0038(18) 0.0045(17) 0.0053(17) C6 0.0141(19) 0.018(2) 0.021(2) 0.0018(17) 0.0036(16) 0.0014(17) C16 0.013(2) 0.021(2) 0.024(2) 0.0046(18) 0.0089(17) 0.0023(18) C7 0.0131(19) 0.019(2) 0.021(2) 0.0001(18) 0.0074(16) 0.0002(17) C11 0.013(2) 0.018(2) 0.021(2) 0.0028(18) 0.0010(16) -0.0021(18) C13 0.012(2) 0.027(3) 0.028(2) 0.004(2) 0.0083(17) 0.0004(18) C15 0.027(2) 0.021(2) 0.021(2) -0.0037(19) 0.0064(19) -0.001(2) C14 0.018(2) 0.023(2) 0.031(3) -0.003(2) 0.0017(19) -0.0058(19) C2 0.017(2) 0.025(2) 0.025(2) 0.0036(19) 0.0079(18) 0.0002(19) C4 0.028(3) 0.030(3) 0.021(2) -0.007(2) 0.0066(19) 0.000(2) C5 0.023(2) 0.029(3) 0.022(2) -0.0022(19) 0.0113(19) -0.003(2) C3 0.024(2) 0.027(3) 0.026(3) -0.003(2) -0.0008(19) -0.006(2) 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' 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 N8 Cu1 O18 81.56(14) . . ? N8 Cu1 O17 93.47(14) . . ? O18 Cu1 O17 174.83(13) . . ? N8 Cu1 O17 168.52(15) . 3_566 ? O18 Cu1 O17 105.05(13) . 3_566 ? O17 Cu1 O17 80.09(13) . 3_566 ? N8 Cu1 Cu1 133.18(11) . 3_566 ? O18 Cu1 Cu1 144.72(9) . 3_566 ? O17 Cu1 Cu1 40.41(9) . 3_566 ? O17 Cu1 Cu1 39.68(9) 3_566 3_566 ? C1 O17 Cu1 126.6(3) . . ? C1 O17 Cu1 133.4(3) . 3_566 ? Cu1 O17 Cu1 99.91(13) . 3_566 ? C10 O18 Cu1 111.2(3) . . ? C10 N9 N8 109.8(3) . . ? C10 N9 H9 125.1 . . ? N8 N9 H9 125.1 . . ? C7 N8 N9 117.9(4) . . ? C7 N8 Cu1 127.9(3) . . ? N9 N8 Cu1 114.2(3) . . ? O18 C10 N9 122.9(4) . . ? O18 C10 C11 118.4(4) . . ? N9 C10 C11 118.7(4) . . ? O17 C1 C2 119.4(4) . . ? O17 C1 C6 122.8(4) . . ? C2 C1 C6 117.8(4) . . ? O19 C12 C13 117.6(4) . . ? O19 C12 C11 122.3(4) . . ? C13 C12 C11 120.1(4) . . ? C5 C6 C1 118.6(4) . . ? C5 C6 C7 117.2(4) . . ? C1 C6 C7 124.2(4) . . ? C15 C16 C11 121.7(4) . . ? C15 C16 H16 119.2 . . ? C11 C16 H16 119.2 . . ? N8 C7 C6 124.7(4) . . ? N8 C7 H7 117.6 . . ? C6 C7 H7 117.6 . . ? C16 C11 C12 118.4(4) . . ? C16 C11 C10 119.8(4) . . ? C12 C11 C10 121.8(4) . . ? C12 C13 C14 119.9(4) . . ? C12 C13 H13 120.0 . . ? C14 C13 H13 120.0 . . ? C16 C15 C14 119.2(4) . . ? C16 C15 H15 120.4 . . ? C14 C15 H15 120.4 . . ? C15 C14 C13 120.7(4) . . ? C15 C14 H14 119.6 . . ? C13 C14 H14 119.6 . . ? C3 C2 C1 121.5(4) . . ? C3 C2 H2 119.3 . . ? C1 C2 H2 119.3 . . ? C5 C4 C3 118.5(4) . . ? C5 C4 H4 120.8 . . ? C3 C4 H4 120.8 . . ? C4 C5 C6 122.6(4) . . ? C4 C5 H5 118.7 . . ? C6 C5 H5 118.7 . . ? C2 C3 C4 121.0(4) . . ? C2 C3 H3 119.5 . . ? C4 C3 H3 119.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 N8 1.916(4) . ? Cu1 O18 1.925(3) . ? Cu1 O17 1.944(3) . ? Cu1 O17 1.974(3) 3_566 ? Cu1 Cu1 2.9991(10) 3_566 ? O17 C1 1.348(5) . ? O19 C12 1.354(5) . ? O18 C10 1.290(5) . ? N9 C10 1.324(6) . ? N9 N8 1.390(5) . ? N9 H9 0.8800 . ? N8 C7 1.287(6) . ? C10 C11 1.468(6) . ? C1 C2 1.397(7) . ? C1 C6 1.428(6) . ? C12 C13 1.386(7) . ? C12 C11 1.412(6) . ? C6 C5 1.391(6) . ? C6 C7 1.445(6) . ? C16 C15 1.378(7) . ? C16 C11 1.393(6) . ? C16 H16 0.9500 . ? C7 H7 0.9500 . ? C13 C14 1.387(7) . ? C13 H13 0.9500 . ? C15 C14 1.387(7) . ? C15 H15 0.9500 . ? C14 H14 0.9500 . ? C2 C3 1.375(7) . ? C2 H2 0.9500 . ? C4 C5 1.371(7) . ? C4 C3 1.384(7) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C3 H3 0.9500 . ?