#------------------------------------------------------------------------------ #$Date: 2024-11-27 01:35:38 +0200 (Wed, 27 Nov 2024) $ #$Revision: 296128 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249648.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_7249648 loop_ _publ_author_name 'Mrvo\ 2\s(I)' _cod_data_source_file d4ce01070a2.cif _cod_data_source_block 3 _cod_original_cell_volume 5637.9(6) _cod_original_formula_sum 'C25.50 H54 Cu2 N8 O13.50' _cod_database_code 7249648 _shelx_shelxl_version_number 2018/3 _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. ; _cell_oxdiff_angle_alpha 90.037(9) _cell_oxdiff_angle_beta 89.850(9) _cell_oxdiff_angle_gamma 120.009(15) _cell_oxdiff_length_a 13.371(2) _cell_oxdiff_length_b 13.3691(17) _cell_oxdiff_length_c 36.421(3) _cell_oxdiff_measurement_reflns_used 1629 _cell_oxdiff_volume 5638(1) _shelx_estimated_absorpt_t_max 0.795 _shelx_estimated_absorpt_t_min 0.620 _reflns_odcompleteness_completeness 98.69 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 21.92 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2. Restrained distances O2-H2 0.85 with sigma of 0.01 O1-H1 0.85 with sigma of 0.01 O3-C3 1.4 with sigma of 0.01 O4-C4 1.4 with sigma of 0.01 O5-C5 1.4 with sigma of 0.01 O8-C8 1.4 with sigma of 0.01 O6-C6 1.4 with sigma of 0.01 O7-C7 1.4 with sigma of 0.01 O2-C2 1.4 with sigma of 0.01 O1-C1 1.4 with sigma of 0.01 Cu1-H1 3.03 with sigma of 0.02 Cu2-H2 3.03 with sigma of 0.02 C1-H1 1.877 with sigma of 0.02 C2-H2 1.877 with sigma of 0.02 3. Rigid bond restraints Cu1, O1 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02 Cu1, N12 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02 Cu1, N11 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.02 Cu1, N23 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.02 Cu1, O11 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02 4. Uiso/Uaniso restraints and constraints Cu1 \\sim O1: within 2.4A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.4A Cu1 \\sim N12: within 2.1A with sigma of 0.01 and sigma for terminal atoms of 0.04 within 2.1A Cu1 \\sim N11: within 2.1A with sigma of 0.002 and sigma for terminal atoms of 0.04 within 2.1A Cu1 \\sim N23: within 2.1A with sigma of 0.005 and sigma for terminal atoms of 0.04 within 2.1A Cu1 \\sim O11: within 2.1A with sigma of 0.01 and sigma for terminal atoms of 0.04 within 2.1A 5. Others Fixed Sof: O6(0.5) H6(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) Fixed X: H6A(0.678901) H6B(0.73812) H6C(0.60323) Fixed Y: H6A(0.68976) H6B(0.767281) H6C(0.691251) Fixed Z: H6A(-0.02174) H6B(0.01275) H6C(0.01091) 6.a Ternary CH refined with riding coordinates: C15(H15), C25(H25) 6.b Secondary CH2 refined with riding coordinates: N11(H11A,H11B), N21(H21A,H21B), C11(H11C,H11D), C12(H12A,H12B), C16(H16A, H16B), C21(H21C,H21D), C22(H22A,H22B), C26(H26A,H26B) 6.c Me refined with riding coordinates: C1(H1A,H1B,H1C) 6.d Aromatic/amide H refined with riding coordinates: N14(H14), N24(H24), C18(H18), C19(H19), C28(H28), C29(H29) 6.e Tetrahedral OH refined with riding coordinates: O5(H5), O8(H8), O6(H6) 6.f Idealised Me refined as rotating group: C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A, H7B,H7C), C8(H8A,H8B,H8C) 6.g Idealised tetrahedral OH refined as rotating group: O3(H3), O4(H4), O7(H7) ; _shelx_res_file ; TITL 3 3.res created by SHELXL-2018/3 at 22:57:06 on 18-Jan-2024 REM P3(1)21 (#152 in standard setting) CELL 0.71073 13.371652 13.371652 36.409747 90 90 120 ZERR 6 0.00086 0.00086 0.002064 0 0 0 LATT -1 SYMM -Y,+X-Y,0.333+Z SYMM +Y-X,-X,0.667+Z SYMM +Y,+X,-Z SYMM -Y+X,-Y,0.667-Z SYMM -X,-X+Y,0.333-Z SFAC C H Cu N O UNIT 153 324 12 48 81 EQIV $1 1+Y,-1+X,-Z EQIV $2 2-X,1-X+Y,0.333-Z EQIV $3 3-X,2-X+Y,0.333-Z DFIX 0.85 0.01 O2 H2 DANG 3.03 0.02 Cu1 H1 DANG 3.03 0.02 Cu2 H2 DFIX 0.85 0.01 O1 H1 DANG 1.877 0.02 C1 H1 DANG 1.877 0.02 C2 H2 DFIX 1.4 0.01 O3 C3 DFIX 1.4 0.01 O4 C4 DFIX 1.4 0.01 O5 C5 DFIX 1.4 0.01 O8 C8 DFIX 1.4 0.01 O6 C6 DFIX 1.4 0.01 O7 C7 DFIX 1.4 0.01 O2 C2 DFIX 1.4 0.01 O1 C1 DELU 0.01 0.02 Cu1 O1 SIMU 0.01 0.02 2.4 Cu1 O1 DELU 0.01 0.02 Cu1 N12 SIMU 0.01 0.04 2.1 Cu1 N12 DELU 0.002 0.02 Cu1 N11 SIMU 0.002 0.04 2.1 Cu1 N11 DELU 0.005 0.02 Cu1 N23 SIMU 0.005 0.04 2.1 Cu1 N23 DELU 0.01 0.02 Cu1 O11 SIMU 0.01 0.04 2.1 Cu1 O11 L.S. 10 PLAN 7 SIZE 0.44 0.25 0.2 TEMP -123 CONF HTAB O1 O3_$1 HTAB N14 O22_$2 HTAB N24 O12_$2 HTAB O5 O8 HTAB O6 O7 HTAB O2 O13_$3 HTAB O8 O6 BOND MORE -1 BOND $H fmap 2 acta MERG -1 OMIT -2 55 OMIT -12 12 3 OMIT -11 11 7 OMIT -9 7 4 OMIT -8 5 5 OMIT -8 7 5 OMIT -8 8 2 OMIT -8 10 5 OMIT -8 13 1 OMIT -7 4 2 OMIT -7 7 3 OMIT -7 8 5 OMIT -7 9 4 OMIT -7 9 6 OMIT -7 12 2 OMIT -6 5 1 OMIT -6 6 2 OMIT -6 9 2 OMIT -6 10 3 OMIT -6 10 6 OMIT -5 5 1 OMIT -5 6 1 OMIT -5 8 2 OMIT -5 8 5 OMIT -5 10 2 OMIT -5 10 4 OMIT -5 10 5 OMIT -5 11 8 OMIT -5 11 9 OMIT -4 4 11 OMIT -4 4 15 OMIT -4 6 2 OMIT -4 7 2 OMIT -4 8 4 OMIT -4 9 8 OMIT -4 11 6 OMIT -4 12 7 OMIT -4 14 3 OMIT -4 14 5 OMIT -3 3 1 OMIT -3 7 0 OMIT -3 7 7 OMIT -3 8 1 OMIT -3 8 3 OMIT -3 9 0 OMIT -3 10 1 OMIT -3 11 6 OMIT -3 13 11 OMIT -2 2 17 OMIT -2 4 0 OMIT -2 5 5 OMIT -2 7 5 OMIT -2 8 3 OMIT -2 8 6 OMIT -2 10 6 OMIT -1 1 11 OMIT -1 1 16 OMIT -1 2 7 OMIT -1 3 0 OMIT -1 3 2 OMIT -1 6 1 OMIT -1 7 5 OMIT -1 8 2 OMIT 0 1 8 OMIT 0 3 6 OMIT 0 4 0 OMIT 0 4 7 OMIT 0 4 10 OMIT 0 5 1 OMIT 0 5 3 OMIT 0 6 0 OMIT 0 6 6 OMIT 0 6 12 OMIT 0 7 3 OMIT 0 7 5 OMIT 0 7 6 OMIT 0 8 4 OMIT 0 8 15 OMIT 0 9 2 OMIT 0 9 5 OMIT 0 10 6 OMIT 0 12 8 OMIT 1 1 7 OMIT 1 5 1 OMIT 1 6 5 OMIT 1 6 14 OMIT 1 7 2 OMIT 2 2 0 OMIT 2 4 0 OMIT 2 5 5 OMIT 2 6 3 OMIT 3 3 5 OMIT 3 4 0 OMIT 3 4 7 OMIT 3 4 12 OMIT 3 5 3 OMIT 3 6 0 OMIT 3 7 1 OMIT 3 8 6 OMIT 4 4 4 OMIT 4 5 8 OMIT 5 5 4 REM REM REM WGHT 0.000000 84.986198 FVAR 2.66780 CU1 3 1.328837 0.200780 0.141586 11.00000 0.02284 0.02943 = 0.04170 -0.00231 -0.00325 0.01334 CU2 3 1.198749 0.447148 0.085804 11.00000 0.02347 0.02854 = 0.04141 0.00098 -0.00012 0.00813 O1 5 1.308813 0.013312 0.136251 11.00000 0.04268 0.02074 = 0.05842 0.00059 0.00183 0.01655 H1 2 1.336271 -0.009094 0.118764 11.00000 -1.50000 O2 5 1.169737 0.604970 0.100985 11.00000 0.02450 0.02822 = 0.07104 -0.00956 -0.00600 0.00139 H2 2 1.221416 0.677028 0.101597 11.00000 -1.50000 O11 5 1.224944 0.147528 0.184054 11.00000 0.02852 0.02347 = 0.03986 0.00254 0.00420 0.01930 O12 5 1.216253 0.174356 0.244042 11.00000 0.01520 0.04258 = 0.05036 -0.00195 0.00265 0.01197 O13 5 1.621527 0.372908 0.206757 11.00000 0.02515 0.03678 = 0.03858 -0.00285 0.00047 0.01743 O21 5 1.032743 0.348110 0.095975 11.00000 0.03953 0.03123 = 0.02960 0.00236 -0.00169 0.02277 O22 5 0.864665 0.225739 0.068477 11.00000 0.00963 0.03792 = 0.04998 0.00386 0.00111 0.00948 O23 5 1.171560 0.395119 -0.026361 11.00000 0.03006 0.05219 = 0.04128 0.00447 0.00577 0.03599 N11 4 1.450518 0.263672 0.101472 11.00000 0.02007 0.02453 = 0.04042 -0.00155 -0.00497 0.01818 AFIX 23 H11A 2 1.420211 0.226313 0.079903 11.00000 -1.20000 H11B 2 1.477580 0.340429 0.098095 11.00000 -1.20000 AFIX 0 N12 4 1.446365 0.275647 0.179405 11.00000 0.02610 0.01455 = 0.03090 -0.00480 -0.00335 0.00441 N13 4 1.238120 0.432945 0.136390 11.00000 0.01323 0.04333 = 0.04026 0.00677 0.00984 0.01277 N14 4 1.218861 0.395026 0.195999 11.00000 0.03374 0.02268 = 0.02659 0.00707 0.00181 0.01918 AFIX 43 H14 2 1.186429 0.376383 0.217838 11.00000 -1.20000 AFIX 0 N21 4 1.358391 0.570434 0.073217 11.00000 0.02672 0.03981 = 0.04525 -0.00488 -0.00573 0.01095 AFIX 23 H21A 2 1.383842 0.627387 0.090402 11.00000 -1.20000 H21B 2 1.406314 0.540467 0.073518 11.00000 -1.20000 AFIX 0 N22 4 1.154295 0.404101 0.035152 11.00000 0.01030 0.04265 = 0.02391 0.00414 0.00786 0.00323 N23 4 1.200548 0.162736 0.107651 11.00000 0.02583 0.02430 = 0.04021 -0.00463 -0.00528 0.01797 N24 4 1.021146 0.094807 0.089326 11.00000 0.02461 0.02564 = 0.04672 0.00319 -0.01116 0.01121 AFIX 43 H24 2 0.945155 0.056610 0.089443 11.00000 -1.20000 AFIX 0 C1 1 1.204577 -0.083881 0.147431 11.00000 0.05875 AFIX 33 H1A 2 1.209360 -0.153920 0.143616 11.00000 -1.50000 H1B 2 1.191307 -0.076643 0.173521 11.00000 -1.50000 H1C 2 1.140578 -0.088668 0.132931 11.00000 -1.50000 AFIX 0 C2 1 1.072148 0.593477 0.119187 11.00000 0.08299 AFIX 137 H2A 2 1.004885 0.555308 0.102938 11.00000 -1.50000 H2B 2 1.085265 0.670081 0.125918 11.00000 -1.50000 H2C 2 1.058070 0.547008 0.141429 11.00000 -1.50000 AFIX 0 C11 1 1.544901 0.243795 0.113844 11.00000 0.04058 AFIX 23 H11C 2 1.592245 0.247480 0.092426 11.00000 -1.20000 H11D 2 1.511269 0.165678 0.124710 11.00000 -1.20000 AFIX 0 C12 1 1.623020 0.335207 0.142701 11.00000 0.03383 AFIX 23 H12A 2 1.690711 0.325846 0.147603 11.00000 -1.20000 H12B 2 1.651934 0.413108 0.132124 11.00000 -1.20000 AFIX 0 C13 1 1.563415 0.328103 0.178901 11.00000 0.03119 C14 1 1.264864 0.189804 0.214413 11.00000 0.02291 C15 1 1.392664 0.284420 0.213391 11.00000 0.03150 AFIX 13 H15 2 1.433429 0.274231 0.234843 11.00000 -1.20000 AFIX 0 C16 1 1.402701 0.403476 0.215793 11.00000 0.03325 AFIX 23 H16A 2 1.377206 0.413109 0.240410 11.00000 -1.20000 H16B 2 1.484565 0.464027 0.212715 11.00000 -1.20000 AFIX 0 C17 1 1.331179 0.418632 0.187063 11.00000 0.03145 C18 1 1.342034 0.441048 0.150312 11.00000 0.02443 AFIX 43 H18 2 1.408567 0.459304 0.136077 11.00000 -1.20000 AFIX 0 C19 1 1.169490 0.406363 0.164569 11.00000 0.03637 AFIX 43 H19 2 1.093920 0.396048 0.163422 11.00000 -1.20000 AFIX 0 C21 1 1.362367 0.620733 0.035873 11.00000 0.03572 AFIX 23 H21C 2 1.308994 0.651874 0.035515 11.00000 -1.20000 H21D 2 1.441363 0.685628 0.031282 11.00000 -1.20000 AFIX 0 C22 1 1.329800 0.533722 0.005941 11.00000 0.03559 AFIX 23 H22A 2 1.345980 0.574962 -0.017821 11.00000 -1.20000 H22B 2 1.381389 0.500653 0.007606 11.00000 -1.20000 AFIX 0 C23 1 1.209502 0.436930 0.005002 11.00000 0.02623 C24 1 0.972297 0.293642 0.067671 11.00000 0.03388 C25 1 1.037971 0.302726 0.033510 11.00000 0.02620 AFIX 13 H25 2 0.996366 0.312660 0.012255 11.00000 -1.20000 AFIX 0 C26 1 1.039934 0.188963 0.027886 11.00000 0.03762 AFIX 23 H26A 2 0.960522 0.125121 0.023107 11.00000 -1.20000 H26B 2 1.087952 0.196611 0.006207 11.00000 -1.20000 AFIX 0 C27 1 1.088564 0.160270 0.061688 11.00000 0.02617 C28 1 1.198014 0.196982 0.072606 11.00000 0.03610 AFIX 43 H28 2 1.264444 0.240876 0.057807 11.00000 -1.20000 AFIX 0 C29 1 1.087691 0.097574 0.115977 11.00000 0.03509 AFIX 43 H29 2 1.059742 0.058144 0.138656 11.00000 -1.20000 AFIX 0 O3 5 0.982435 0.336506 -0.065890 11.00000 0.11874 AFIX 147 H3 2 1.031705 0.404741 -0.071395 11.00000 -1.50000 AFIX 0 C3 1 0.884262 0.333679 -0.052086 11.00000 0.07706 AFIX 137 H3A 2 0.905412 0.386307 -0.031093 11.00000 -1.50000 H3B 2 0.828796 0.254970 -0.044163 11.00000 -1.50000 H3C 2 0.849282 0.357765 -0.071258 11.00000 -1.50000 AFIX 0 O4 5 0.710709 0.064978 0.014755 11.00000 0.15022 AFIX 147 H4 2 0.768757 0.099536 0.001070 11.00000 -1.50000 AFIX 0 C4 1 0.641619 0.114321 0.011051 11.00000 0.14407 AFIX 137 H4A 2 0.571656 0.071131 0.025891 11.00000 -1.50000 H4B 2 0.620205 0.112074 -0.014803 11.00000 -1.50000 H4C 2 0.684088 0.194686 0.019443 11.00000 -1.50000 AFIX 0 O5 5 0.942172 0.735634 0.038636 11.00000 0.13862 AFIX 83 H5 2 0.913569 0.682082 0.054183 11.00000 -1.50000 AFIX 0 C5 1 0.979618 0.840530 0.056119 11.00000 0.12609 AFIX 137 H5A 2 0.941635 0.827261 0.080080 11.00000 -1.50000 H5B 2 0.960235 0.889203 0.041052 11.00000 -1.50000 H5C 2 1.063461 0.879295 0.059587 11.00000 -1.50000 AFIX 0 O7 5 0.562577 0.526150 0.082340 11.00000 0.06065 AFIX 147 H7 2 0.594753 0.486820 0.078692 11.00000 -1.50000 AFIX 0 C7 1 0.634905 0.622934 0.103094 11.00000 0.07502 AFIX 137 H7A 2 0.589894 0.654979 0.113965 11.00000 -1.50000 H7B 2 0.695327 0.681073 0.087285 11.00000 -1.50000 H7C 2 0.670520 0.601030 0.122676 11.00000 -1.50000 AFIX 0 O8 5 0.775772 0.523709 0.058005 11.00000 0.22572 AFIX 83 H8 2 0.713177 0.499048 0.046605 11.00000 -1.50000 AFIX 0 C8 1 0.818544 0.448842 0.052510 11.00000 0.14396 AFIX 137 H8A 2 0.894553 0.490701 0.040761 11.00000 -1.50000 H8B 2 0.765478 0.384874 0.036680 11.00000 -1.50000 H8C 2 0.825680 0.418300 0.076224 11.00000 -1.50000 AFIX 0 PART -1 O6 5 0.680296 0.600897 0.023386 10.50000 0.12959 AFIX 83 H6 2 0.652468 0.588589 0.044683 10.50000 -1.50000 AFIX 0 C6 1 0.663156 0.685252 0.006245 10.50000 0.10705 H6A 2 10.678901 10.689760 9.978260 10.50000 -1.50000 H6B 2 10.738120 10.767281 10.012750 10.50000 -1.50000 H6C 2 10.603230 10.691251 10.010910 10.50000 -1.50000 HKLF 4 REM 3 REM wR2 = 0.2223, GooF = S = 1.062, Restrained GooF = 1.062 for all data REM R1 = 0.1068 for 9993 Fo > 4sig(Fo) and 0.1463 for all 13784 data REM 306 parameters refined using 49 restraints END WGHT 0.0000 84.9853 REM Highest difference peak 1.111, deepest hole -1.020, 1-sigma level 0.155 Q1 1 1.1986 0.4454 0.1130 11.00000 0.05 1.11 Q2 1 1.5407 0.1170 0.1349 11.00000 0.05 1.02 Q3 1 1.2002 0.4517 0.0575 11.00000 0.05 1.01 Q4 1 1.3267 0.1982 0.1134 11.00000 0.05 1.00 Q5 1 1.3381 0.2074 0.1700 11.00000 0.05 0.94 Q6 1 0.8609 0.7859 0.0364 11.00000 0.05 0.89 Q7 1 0.9933 0.5390 0.0906 11.00000 0.05 0.81 ; _shelx_res_checksum 37313 _shelx_hkl_file ; 0 0 8 918.288 733.327 2 0 0 -8 471.561 404.749 2 0 0 8-18.8649 486.891 1 0 0 -8 3.85660 462.285 1 0 0 -9 20384.8 1769.90 1 0 0 9 20975.8 1923.52 2 0 0 9 18202.9 1691.26 1 0 0 10 1154.67 723.169 1 0 0 10 1040.34 757.852 2 0 0 -10 1525.47 731.346 1 0 0 -11 1254.36 769.748 1 0 0 11-382.497 580.670 2 0 0 -12 14151.9 1733.18 1 0 0 12 16260.7 1999.77 2 0 0 13 493.159 824.553 2 0 0 -13-136.488 605.114 1 0 0 14 4010.60 1422.05 2 0 0 -14 2643.59 1026.12 1 0 0 15 48019.5 3778.35 2 0 0 -15 41476.1 3261.03 1 0 0 -16 1042.67 798.123 1 0 0 16 537.513 902.434 2 0 0 -17 19331.7 2829.45 1 0 0 17 14692.5 2709.03 2 0 0 -18 523159. 12765.9 1 0 0 18 519065. 13523.1 2 0 0 19 16637.3 3086.35 2 0 0 -19 14190.9 2428.31 1 0 0 -20 4031.43 1584.65 1 0 0 20 4304.22 1538.04 2 0 0 -21 102345. 6251.70 1 0 0 21 103082. 6724.12 2 0 0 22 1475.95 1264.90 2 0 0 -22 2249.67 1331.91 1 0 0 -23 579.721 890.080 1 0 0 23 1308.75 993.028 2 0 0 -24 17874.2 2892.25 1 0 0 24 16511.2 3046.96 2 0 0 -25 573.633 1050.74 1 0 0 25-1431.63 1824.50 2 0 0 26-3922.54 2374.30 2 0 0 -26-824.567 1350.82 1 0 0 27 18193.5 3356.74 2 0 0 -27 19708.7 3347.61 1 0 0 -28 1154.05 1616.90 1 0 0 28-4277.36 1873.38 2 0 0 29-7027.73 2442.83 2 0 0 -29-55.7652 1296.96 1 0 0 30 2200.28 1394.77 2 0 0 -30 4819.34 1974.07 1 0 0 -31 885.587 1460.70 1 0 0 31 1774.15 1937.21 2 0 0 -32-2120.11 1717.25 1 0 0 32 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35226.1 4723.57 1 -7 6 17 39104.0 5365.06 2 6 -7 -18 10805.9 2749.72 1 -7 6 18 9962.43 3121.60 2 -7 6 19 1594.61 1799.17 2 6 -7 -19 356.716 1713.05 1 -7 6 20-1232.84 1442.77 2 6 -7 -20-170.731 1546.30 1 6 -7 -21 9471.01 2710.68 1 -7 6 21 10194.7 3091.16 2 -7 6 22 2896.49 2295.33 2 6 -7 -22 1756.72 1819.15 1 6 -7 -23 21832.0 4116.39 1 -7 6 23 25503.5 4706.06 2 -7 6 24 12742.2 3681.18 2 6 -7 -24 12840.2 3433.69 1 6 -7 -25 10802.1 3106.19 1 -7 6 25 11854.7 3454.80 2 -7 6 26 5984.04 2938.35 2 6 -7 -26 3942.47 2005.89 1 6 -7 -27 8947.17 2977.06 1 -7 6 27 10033.6 3494.85 2 -7 6 28 5185.12 2553.84 2 6 -7 -28 5784.58 2713.75 1 -7 6 29 5465.82 3164.42 2 6 -7 -29 2752.35 2214.78 1 -7 6 30 10759.0 3931.67 2 6 -7 -30 9094.12 3119.49 1 -7 6 31 4887.22 2832.98 2 6 -7 -31 1788.48 1891.72 1 -7 6 32 1302.62 1988.09 2 6 -7 -32-424.175 1671.84 1 6 -7 -33 1777.04 1916.06 1 -7 6 33 2658.72 2855.48 2 6 -7 -34 327.939 2400.45 1 2 6 31 4012.97 2267.26 2 2 -8 -31-115.015 2098.08 1 2 6 30-1021.84 2013.67 2 -8 2 30-2765.14 2563.85 2 2 -8 -30-442.407 2371.21 1 2 6 29 5702.54 2905.46 2 -8 2 29 5181.16 2516.33 2 2 -8 -29 314.470 2399.99 1 2 6 28 1811.19 1979.22 2 -8 2 28 3036.21 2335.44 2 2 -8 -28-2769.36 2423.69 1 2 6 27 10391.3 3414.96 2 2 -8 -27 9422.65 3142.15 1 -8 2 27 7500.45 2687.89 2 2 6 26 20057.5 4207.04 2 2 -8 -26 18216.5 4085.66 1 -8 2 26 17958.4 4364.72 2 2 6 25 9153.75 3101.05 2 2 -8 -25 7206.95 2699.29 1 -8 2 25 9963.33 3371.66 2 2 6 24 5550.83 2606.20 2 2 -8 -24 2979.24 2331.23 1 -8 2 24 2298.18 2147.95 2 2 6 23 27062.8 4586.51 2 2 -8 -23 18844.0 4092.03 1 -8 2 23 24861.9 4577.37 2 2 6 22 4632.55 1832.78 2 2 -8 -22 14417.9 3533.38 1 -8 2 22 12441.2 3507.94 2 2 6 21 11923.7 3054.91 2 2 -8 -21 11210.8 3123.11 1 -8 2 21 12487.1 3423.22 2 2 6 20 1054.97 1505.51 2 2 -8 -20 2645.72 1907.11 1 -8 2 20 1374.31 1620.76 2 2 6 19 914.362 1459.70 2 2 -8 -19 537.266 1325.15 1 -8 2 19-600.433 2080.50 2 2 6 18 3410.70 1887.28 2 -8 2 18-821.375 1880.15 2 2 -8 -18-585.752 1781.57 1 2 6 17 1494.42 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4413.04 2 6 -9 7 18518.8 3049.16 1 3 -9 -7 18582.3 3329.57 1 3 -9 -6 4579.40 1959.06 1 6 -9 6 5955.60 1921.21 1 -9 3 6 2297.84 2259.25 2 3 -9 -5 7833.92 2206.18 1 -9 3 5 4912.23 2462.03 2 6 -9 5 5537.14 2012.74 1 -9 3 4 22084.7 4358.16 2 3 -9 -4 22172.3 3351.97 1 6 -9 4 21476.7 3383.10 1 3 -9 -3 17769.3 3040.71 1 6 -9 3 19690.4 3512.46 1 6 -9 2 53771.7 5362.44 1 3 -9 -2 58278.8 5264.30 1 3 -9 -1 73616.9 5837.34 1 6 -9 1 81632.8 6504.46 1 3 -9 0 35203.4 4174.49 1 6 -9 0 37156.1 4819.86 1 -9 6 1 91956.2 8357.01 2 3 -9 1 80692.6 5844.51 1 6 -9 -1 78722.6 6480.72 1 6 -9 -2 44936.1 5082.78 1 3 -9 2 35636.6 3975.44 1 3 -9 3 14469.3 2471.85 1 -9 6 3 24071.7 4715.33 2 6 -9 -3 19500.3 3399.48 1 3 -9 4 5199.67 1676.10 1 -9 6 4 643.928 2080.55 2 6 -9 -4 6135.13 2018.33 1 -9 6 5 1548.77 1749.40 2 3 -9 5 1439.33 1027.42 1 6 -9 -5-191.757 1329.18 1 3 -9 6 1880.48 1320.31 1 6 -9 -6 500.986 1295.33 1 6 -9 -7 9664.63 2592.74 1 3 -9 7 8620.13 1842.55 1 -9 6 7 11004.4 3184.69 2 6 -9 -8 10430.9 2884.80 1 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1610.87 1915.71 1 -10 3 26-387.483 2398.38 2 3 -10 -25 1141.76 2379.81 1 -10 3 25-3755.72 2746.48 2 3 -10 -24 10903.1 3532.52 1 -10 3 24 8092.65 3270.27 2 3 -10 -23 15143.5 4012.91 1 -10 3 23 20897.6 4799.96 2 3 -10 -22 2496.13 2450.15 1 -10 3 22 6938.32 3340.95 2 3 -10 -21 528.554 1630.09 1 -10 3 21 738.106 2203.02 2 3 -10 -20 1357.40 1832.14 1 -10 3 20 629.571 1943.82 2 3 -10 -19-1598.24 1779.41 1 -10 3 19-2217.84 2315.20 2 3 -10 -18 1863.62 1888.59 1 -10 3 18-3182.01 2991.41 2 3 -10 -17 121.245 1449.63 1 -10 3 17-3555.80 2870.84 2 3 -10 -16 2085.31 2038.18 1 -10 3 16-1613.24 2463.64 2 3 -10 -15 9837.64 2756.57 1 7 -10 15 8061.41 2293.48 1 -10 3 15 7369.89 2580.97 2 -10 3 14 7485.15 2809.13 2 7 -10 14 3342.81 1803.92 1 3 -10 -14 4222.20 2350.17 1 7 -10 13 1124.03 1218.76 1 3 -10 -13 2576.29 1771.19 1 -10 3 12 5772.05 2993.63 2 7 -10 12 5814.22 2010.06 1 3 -10 -12 6694.64 2408.46 1 7 -10 11 15939.6 3157.68 1 -10 3 11 17494.8 4280.54 2 3 -10 -11 16014.9 3560.11 1 7 -10 10 28519.7 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5274.12 2469.07 1 -11 4 13 24378.5 5050.45 2 4 -11 -13 13966.9 3413.28 1 -11 4 12 8298.66 3902.73 2 4 -11 -12 3091.50 2418.45 1 -11 4 11 16115.8 4359.06 2 7 -11 11 13148.6 3029.46 1 4 -11 -11 10414.2 3048.10 1 7 -11 10 16887.0 3228.12 1 -11 4 10 14727.5 4395.51 2 4 -11 -10 11824.4 3253.67 1 -11 4 9 6953.29 3533.71 2 7 -11 9 7186.18 2483.74 1 4 -11 -9 4644.42 2191.68 1 -11 4 8 9310.83 3602.75 2 4 -11 -8 8001.23 2703.59 1 7 -11 8 11714.2 2879.70 1 4 -11 -7 5677.06 2408.53 1 7 -11 7 9215.38 2624.02 1 -11 4 7 5729.65 3088.01 2 4 -11 -6 13110.4 3460.75 1 7 -11 6 11637.0 3082.30 1 -11 4 6 17329.7 4840.11 2 -11 4 5 42394.7 6752.49 2 7 -11 5 29535.5 4432.93 1 4 -11 -5 38217.5 5074.14 1 -11 4 4 45678.3 6981.73 2 7 -11 4 37203.0 4976.50 1 4 -11 -4 37742.5 5113.12 1 7 -11 3 42036.0 5445.69 1 -11 4 3 49958.0 7231.37 2 4 -11 -3 37421.7 4913.81 1 7 -11 2 43941.8 5472.86 1 4 -11 -2 43165.2 5125.47 1 7 -11 1 36388.4 5012.86 1 4 -11 -1 26050.2 4120.83 1 4 -11 0 15484.4 3113.92 1 -11 7 0 17658.7 4625.29 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6607.89 2 8 -7 -18 58754.8 6733.08 1 8 -7 -19 4889.01 2797.59 1 -7 8 19 2204.54 2343.27 2 8 -7 -20 1336.58 1460.39 1 -7 8 20 1577.58 1630.76 2 8 -7 -21 2003.47 1668.70 1 -7 8 21 1370.17 1720.45 2 8 -7 -22 9628.25 2915.37 1 -7 8 22 14594.4 3671.12 2 8 -7 -23 529.045 1492.80 1 -7 8 23 2695.11 1911.10 2 8 -7 -24-810.812 1912.18 1 -7 8 24 1978.68 2232.16 2 8 -7 -25 8447.24 2714.92 1 -7 8 25 9235.80 3298.09 2 8 -7 -26 14212.8 3681.64 1 -7 8 26 12697.6 3789.12 2 8 -7 -27 9251.91 2905.86 1 -7 8 27 12877.7 3736.52 2 8 -7 -28-572.588 1971.45 1 -7 8 28 3640.53 2448.50 2 8 -7 -29-3999.04 3144.01 1 -7 8 29 128.588 1831.56 2 8 -7 -30-888.854 2121.09 1 -7 8 30 2603.30 2603.98 2 8 -7 -31 13734.8 3946.44 1 8 -7 -32 5055.19 2684.35 1 8 -7 -33-723.398 2019.62 1 0 8 30-2215.50 3015.12 2 0 8 29-1843.04 2522.99 2 0 -8 -29-1685.47 2363.18 1 0 8 28-712.124 2303.18 2 0 -8 -28 868.947 2049.81 1 0 -8 -27 1140.67 1832.20 1 0 8 27 603.595 1660.20 2 0 -8 -26-241.035 1935.15 1 0 8 26-613.815 2006.33 2 0 -8 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2446.25 1 3 -12 -7 17882.0 3900.60 1 -12 3 7 23259.5 5512.64 2 9 -12 7 18893.5 4139.58 1 3 -12 -6 29624.5 4784.30 1 9 -12 6 28495.5 4828.65 1 -12 3 6 31321.7 6566.96 2 3 -12 -5 22528.0 4316.57 1 -12 3 5 25169.6 6050.24 2 9 -12 5 22235.3 4322.67 1 3 -12 -4 14637.3 3628.45 1 -12 9 -4 23433.8 5627.24 2 -12 3 4 19664.2 5389.39 2 9 -12 4 12803.1 3335.49 1 -12 9 -3 24840.4 5895.75 2 9 -12 3 19536.4 4106.44 1 3 -12 -3 20474.3 3786.50 1 -12 9 -2 32709.7 6305.34 2 9 -12 2 24366.3 4584.80 1 -12 9 -1 27519.2 6165.26 2 9 -12 1 24244.7 4610.60 1 -12 9 0 26557.6 5756.98 2 9 -12 0 20447.9 4233.77 1 -12 9 1 17372.5 5445.13 2 9 -12 -1 18731.5 3981.26 1 -12 9 2 19906.7 5296.83 2 9 -12 -2 20840.7 4451.20 1 -12 9 3 11886.2 4244.56 2 9 -12 -3 18723.8 4075.39 1 -12 9 4 12739.4 4423.13 2 9 -12 -4 9817.96 3433.42 1 -12 9 5 27271.5 5553.04 2 9 -12 -5 19256.4 4159.75 1 -12 9 6 11273.0 4322.82 2 9 -12 -6 10564.6 3245.06 1 -12 9 7 687.874 2875.02 2 9 -12 -7 1923.39 2332.11 1 9 -12 -8 5448.65 2818.07 1 -12 9 8 8362.28 3328.85 2 9 -12 -9 1745.38 1832.70 1 -12 9 9 5166.21 2988.45 2 9 -12 -10-2126.70 2526.05 1 -12 9 10 607.104 2226.37 2 9 -12 -11 4729.78 2440.61 1 -12 9 11 5680.11 3088.96 2 9 -12 -12 3703.74 2438.65 1 -12 9 12 7323.11 3373.91 2 9 -12 -13 4305.17 2195.65 1 -12 9 13 5867.75 3403.21 2 9 -12 -14 8524.11 3377.07 1 -12 9 14 12778.5 4367.07 2 9 -12 -15 5618.88 2822.76 1 -12 9 15 8846.34 4057.46 2 9 -12 -16 4765.95 2800.96 1 -12 9 16 4954.86 3313.88 2 9 -12 -17-1386.46 2250.08 1 -12 9 17 3663.35 3247.31 2 9 -12 -18 9618.98 3435.43 1 -12 9 18 3543.22 3217.85 2 -13 4 19 1802.48 2597.12 2 -13 4 18 9357.62 3706.87 2 4 -13 -17 10383.7 3638.78 1 -13 4 17 13299.2 4689.30 2 4 -13 -16 12345.5 3932.00 1 -13 4 16 26169.7 5766.51 2 4 -13 -15 9137.56 3425.34 1 -13 4 15 23637.6 5889.18 2 4 -13 -14 11707.5 3884.66 1 -13 4 14 23506.6 5330.59 2 4 -13 -13 8374.82 3425.71 1 -13 4 13 9691.09 4142.13 2 4 -13 -12 14131.6 3984.78 1 -13 4 12 11457.2 4448.43 2 4 -13 -11 22090.6 4746.52 1 -13 4 11 24105.0 5917.49 2 4 -13 -10 12177.4 3774.97 1 -13 4 10 7382.79 4644.56 2 -13 4 9 7662.45 4107.31 2 4 -13 -9 9044.10 3387.78 1 -13 4 8 9286.95 3821.66 2 9 -13 8 9977.02 2831.96 1 4 -13 -8 11922.2 3576.59 1 -13 4 7 7194.32 3776.78 2 9 -13 7 8458.17 2732.65 1 4 -13 -7 3212.14 2529.49 1 -13 4 6 5799.44 3469.29 2 9 -13 6 5310.25 2555.39 1 4 -13 -6 4136.40 2424.00 1 -13 4 5 4338.16 3354.26 2 9 -13 5 5426.63 2393.69 1 4 -13 -5 6769.83 2963.34 1 -13 9 -4 9288.98 3690.10 2 -13 4 4 3177.01 2911.19 2 9 -13 4 5074.46 2458.59 1 -13 4 3 7172.96 3834.80 2 -13 9 -3 10496.4 4382.35 2 9 -13 3 3357.61 1904.07 1 -13 4 2 3363.95 2829.30 2 9 -13 2 1427.22 1570.27 1 -13 9 -1-211.579 2096.04 2 9 -13 1 3233.84 1753.48 1 -13 9 0-847.518 2123.52 2 9 -13 0 2363.66 1873.61 1 -13 9 1 2929.92 2532.46 2 9 -13 -1 6965.10 3107.88 1 -13 9 2 18667.1 5523.62 2 9 -13 -2 14315.0 3567.86 1 -13 9 3 16730.5 4889.86 2 9 -13 -3 11280.3 3341.06 1 -13 9 4 2003.42 3306.58 2 9 -13 -4 5296.88 3053.76 1 9 -13 -5 6281.01 2820.16 1 -13 9 5 6125.84 3622.13 2 9 -13 -6 14247.2 3836.96 1 -13 9 6 13499.1 4614.01 2 9 -13 -7 14757.7 4030.59 1 -13 9 7 21390.7 5255.62 2 9 -13 -8 13367.5 4018.04 1 -13 9 8 20094.0 5569.00 2 9 -13 -9 19208.4 4504.48 1 -13 9 9 20153.2 5202.77 2 9 -13 -10 8969.13 3503.50 1 -13 9 10 13635.1 4664.79 2 9 -13 -11 9563.81 3166.78 1 -13 9 11 12533.7 4316.69 2 9 -13 -12-1392.49 2047.67 1 -13 9 12 12412.3 4222.53 2 9 -13 -13-3450.18 2641.30 1 -13 9 13 6615.24 3333.73 2 9 -13 -14 3111.71 2016.32 1 -14 5 16 8887.12 4366.22 2 -14 5 15 4600.15 3486.31 2 5 -14 -14 3536.30 2720.17 1 -14 5 14 12752.0 4067.61 2 5 -14 -13 4065.51 2846.09 1 -14 5 13 18929.4 5241.79 2 -14 5 12 4854.05 3539.02 2 5 -14 -12 5815.40 3114.06 1 -14 5 11 479.774 2251.15 2 5 -14 -11 4305.91 2759.58 1 -14 5 10 3105.67 2933.63 2 5 -14 -10 6440.40 3063.97 1 -14 5 9-2386.32 3053.95 2 5 -14 -9 523.634 2057.13 1 -14 5 8-4535.85 3337.68 2 5 -14 -8-1225.66 2201.96 1 -14 5 7 3573.14 3225.93 2 5 -14 -7 5481.40 2853.02 1 -14 5 6 10995.9 4749.52 2 -14 5 5 23017.9 6194.73 2 -14 5 4 10219.1 5393.26 2 -14 5 3 9576.18 4265.91 2 9 -14 3 5031.08 2375.65 1 -14 5 2 9803.96 4559.27 2 9 -14 2 2918.83 1778.32 1 -14 5 1 3462.52 3550.93 2 9 -14 1 602.837 1692.14 1 9 -14 0 2148.16 2004.56 1 9 -14 -1 5732.30 2274.85 1 9 -14 -2 964.465 2010.18 1 9 -14 -3-1519.30 2072.44 1 9 -14 -4 2856.69 2349.92 1 9 -14 -5 3660.71 2110.90 1 9 -14 -6-740.011 1915.94 1 9 -14 -7-1115.56 2607.87 1 9 -14 -8-623.281 1883.35 1 9 -14 -9-285.556 1819.26 1 9 -14 -10-2121.02 2433.30 1 6 -15 -10 3180.10 2406.82 1 6 -15 -9-174.449 1977.59 1 9 -15 -1 4005.03 2441.18 1 9 -15 -2 4131.66 2204.97 1 9 -15 -3-300.245 1846.76 1 9 -15 -4 5239.20 2764.33 1 9 -15 -5 8790.18 3361.42 1 9 -15 -6 4067.02 2965.03 1 10 -5 0 52262.5 6475.92 1 -5 10 0 50223.2 4893.09 2 10 -5 -1 18601.6 4624.27 1 -5 10 1 23079.0 3638.29 2 -5 10 -1 27357.0 3875.18 2 10 -5 -2 39411.5 5869.68 1 -5 10 -2 45808.7 4775.94 2 -5 10 2 32809.2 4190.90 2 10 -5 -3 82482.7 8222.26 1 -5 10 -3 87268.1 6311.73 2 -5 10 3 78151.3 6275.60 2 -5 10 4 27393.9 4411.08 2 10 -5 -4 30332.3 5379.19 1 -5 10 -5 29369.7 3930.31 2 10 -5 -5 29072.7 5099.01 1 -5 10 5 17673.7 3339.70 2 10 -5 -6 54045.4 6619.20 1 -5 10 -6 51107.2 4860.03 2 -5 10 6 42832.0 4813.50 2 -5 10 -7 21839.4 3276.13 2 10 -5 -7 15724.2 3936.06 1 -5 10 7 9915.77 2998.80 2 -5 10 -8 2712.59 1472.15 2 10 -5 -8 288.324 1391.09 1 -5 10 8 974.907 1231.66 2 -5 10 -9 7374.48 2074.97 2 10 -5 -9 3618.59 2087.18 1 -5 10 9 4377.15 2077.32 2 -5 10 -10 9749.73 2267.29 2 10 -5 -10 11339.8 3250.19 1 -5 10 10 12292.4 2936.09 2 -5 10 -11 11409.1 2529.42 2 10 -5 -11 8711.45 3401.45 1 -5 10 11 10969.1 3130.09 2 10 -5 -12 24955.0 4881.76 1 -5 10 12 20258.7 3728.95 2 10 -5 -13 12160.7 3671.05 1 -5 10 13 10186.1 2926.04 2 10 -5 -14 18314.9 4064.11 1 -5 10 14 11464.5 2995.17 2 10 -5 -15 3243.47 2105.54 1 -5 10 15 4674.07 2352.52 2 -5 10 16-1725.56 1977.09 2 10 -5 -16 1017.85 1515.43 1 -5 10 17 2981.68 2162.22 2 10 -5 -17 2091.99 1979.92 1 -5 10 18 19344.6 3972.22 2 10 -5 -18 13900.7 3555.99 1 -5 10 19 341.133 2022.38 2 10 -5 -19 620.013 1922.87 1 -5 10 20 13647.9 3895.42 2 10 -5 -20 14375.0 3786.49 1 -5 10 21 31735.5 5331.38 2 10 -5 -21 31899.8 5276.92 1 -5 10 22 2843.38 2383.97 2 10 -5 -22 411.015 2228.97 1 10 -5 -23 4064.84 2766.56 1 -5 10 23 697.625 1878.79 2 -5 10 24 49262.8 6765.44 2 10 -5 -24 54655.8 7036.42 1 10 -5 -25 16598.3 4322.91 1 -5 10 25 15519.1 4389.28 2 10 -5 -26 4036.69 2491.90 1 -5 10 26 4895.35 2990.73 2 10 -5 -27 8197.83 2806.24 1 -5 10 27 8436.58 3247.62 2 10 -5 -28-9032.56 3327.87 1 10 -5 -29 888.476 1714.35 1 -4 10 28 4974.92 2629.02 2 -4 10 27 3332.73 2391.67 2 10 -4 -26-2083.53 2498.42 1 -4 -6 -26 3900.86 2487.11 1 -4 10 26-1225.21 2351.71 2 10 -4 -25 13219.9 3784.22 1 -4 10 25 8135.78 3038.22 2 -4 -6 -25 14183.1 4250.62 1 10 -4 -24-1451.37 1982.84 1 -4 -6 -24-1277.64 1911.92 1 -4 -6 -23 1658.41 1721.85 1 -4 10 23 5843.83 2373.01 2 10 -4 -23 1470.87 1783.65 1 -4 10 22 2856.83 1938.80 2 -4 -6 -22 1495.02 1728.23 1 10 -4 -22 1419.63 1751.41 1 -4 -6 -21 2599.23 2189.59 1 -4 10 21 536.627 1911.78 2 10 -4 -21 1727.95 1533.79 1 -4 -6 -20 5561.94 2770.22 1 -4 10 20 1366.71 2152.40 2 10 -4 -20 5529.18 2480.91 1 -4 10 19 10211.0 3227.45 2 10 -4 -19 9591.94 3137.93 1 -4 -6 -19 12897.9 3366.14 1 10 -4 -18 5239.91 2641.27 1 -4 10 18 2448.85 2543.59 2 -4 -6 -18 5744.14 2861.40 1 -4 -6 -17 27511.2 4796.31 1 10 -4 -17 26438.2 4757.52 1 -4 10 17 22333.3 4123.52 2 -4 -6 -16 19976.0 4106.41 1 10 -4 -16 18401.1 4140.46 1 -4 10 16 18602.3 4034.51 2 10 -4 -15 8538.20 3035.94 1 -4 10 15 5082.58 2536.76 2 10 -4 -14 21776.0 4274.85 1 -4 10 14 20534.1 3732.48 2 10 -4 -13 585.581 1831.29 1 -4 10 13 3386.41 2154.82 2 10 -4 -12-1026.73 1683.29 1 -4 10 12 3904.61 2132.16 2 -6 10 -11 16194.6 3169.61 2 10 -4 -11 17172.4 3802.95 1 -4 10 11 13959.9 3030.92 2 -6 10 -10 8500.78 2490.34 2 10 -4 -10 1730.93 2004.32 1 -4 10 10 3545.77 1961.40 2 -6 10 -9 5730.53 2089.77 2 10 -4 -9 1548.14 1627.61 1 -4 10 9 3042.01 1768.99 2 -6 10 -8 10159.4 2655.60 2 10 -4 -8 4382.99 2539.00 1 -4 10 8 7724.14 2385.95 2 -6 10 -7 17109.0 3257.65 2 10 -4 -7 15110.4 3857.81 1 -4 10 7 18051.3 3282.77 2 10 -4 -6 19601.4 4296.85 1 -6 10 -6 22567.8 3624.29 2 -4 10 6 20763.2 3440.16 2 10 -4 -5 26693.5 4874.93 1 -6 10 -5 29838.2 4069.27 2 -4 10 5 20155.0 3422.30 2 -6 10 -4 33145.6 4320.30 2 10 -4 -4 33305.0 5232.56 1 -4 10 4 29346.0 3771.93 2 10 -6 3 6176.51 2856.67 1 10 -4 -3 8400.16 3066.94 1 -6 10 -3 15001.7 3231.80 2 -4 10 3 7690.01 2379.90 2 10 -4 -2 5875.18 2308.25 1 10 -6 2 10330.7 3107.60 1 -6 10 -2 11414.5 2642.85 2 -4 10 2 6152.69 1793.31 2 10 -6 1 10992.9 3166.34 1 -6 10 -1 10994.9 2532.05 2 -4 10 1 11656.0 2369.59 2 10 -6 0 17554.0 3956.66 1 -6 10 0 18018.7 3351.69 2 -4 10 0 14694.7 2685.33 2 10 -6 -1 21244.0 4711.26 1 -6 10 1 22062.7 3682.83 2 -4 10 -1 19406.2 3065.80 2 10 -6 -2 44107.3 6099.00 1 -6 10 2 42885.5 4885.23 2 -4 10 -2 43637.8 4297.59 2 -6 10 3 31514.1 4526.76 2 -4 10 -3 37166.6 3990.95 2 10 -6 -3 29478.7 5343.82 1 10 -6 -4 46547.4 6284.56 1 -4 10 -4 46040.3 4402.53 2 -6 10 4 44864.9 5071.57 2 10 -6 -5 36070.5 5650.39 1 -4 10 -5 37072.7 3942.29 2 -6 10 5 37855.8 4757.29 2 -4 10 -6 20988.8 2998.70 2 10 -6 -6 11307.8 3661.16 1 -6 10 6 14329.5 3294.48 2 -4 10 -7 30972.5 3482.88 2 10 -6 -7 19904.7 4211.83 1 -6 10 7 22377.9 3789.99 2 10 -6 -8 11248.6 3254.78 1 -6 10 8 7390.42 2737.03 2 10 -6 -9 5004.73 2656.20 1 -6 10 9 2436.51 1522.42 2 10 -6 -10 12793.6 3649.40 1 -6 10 10 9257.03 2728.93 2 -6 10 11 13269.4 3186.41 2 10 -6 -11 16886.6 4228.00 1 -6 10 12 11294.3 2881.96 2 10 -6 -12 16435.8 3975.52 1 -6 10 13 5733.33 2862.28 2 10 -6 -13 6228.26 3121.54 1 -6 10 14 25454.8 4473.55 2 10 -6 -14 27405.1 4916.80 1 -6 10 15 5265.39 2768.86 2 10 -6 -15 2811.89 2436.84 1 -6 10 16 1492.79 1738.26 2 10 -6 -16-1658.21 2241.14 1 -6 10 17 790.579 1885.62 2 10 -6 -17 1852.01 1509.67 1 -6 10 18 2170.93 1574.48 2 10 -6 -18 8387.10 2883.06 1 -6 10 19 1896.44 1840.18 2 10 -6 -19 5025.77 2650.48 1 -6 10 20 18296.7 3995.77 2 10 -6 -20 20069.8 4518.10 1 -6 10 21-704.859 1646.35 2 10 -6 -21 1260.26 2173.66 1 -6 10 22 10284.4 3496.08 2 10 -6 -22 6088.29 2662.45 1 10 -6 -23 8358.70 3271.08 1 -6 10 23 8310.12 3125.71 2 10 -6 -24 1866.79 2728.85 1 -6 10 24-968.644 1823.76 2 10 -6 -25 18053.6 4378.76 1 -6 10 25 15247.4 3969.73 2 10 -6 -26-1167.17 1735.49 1 -6 10 26 1512.46 1947.34 2 10 -6 -27-404.770 1833.99 1 -6 10 27 1882.98 2004.06 2 10 -6 -28 5738.40 3062.21 1 10 -6 -29 7420.64 3249.66 1 10 -6 -30 8416.93 3353.90 1 10 -6 -31 1684.85 2303.51 1 10 -6 -32 10941.0 3638.04 1 -3 10 28 342.775 1983.18 2 -3 10 27 7821.34 2832.87 2 -3 -7 -26 1451.89 1972.04 1 -3 10 26-2871.93 2665.82 2 -3 -7 -25 3002.87 2324.11 1 -3 10 25-1305.53 2354.55 2 -3 -7 -24 7653.55 2931.33 1 -3 10 24 7588.05 2869.89 2 -3 -7 -23 12381.2 3660.05 1 -3 10 23 17655.1 4098.65 2 -3 -7 -22 1664.37 2123.38 1 -3 10 22 5310.48 1796.72 2 10 -3 -22 8171.78 3063.07 1 -3 -7 -21 2332.05 1621.79 1 10 -3 -21 4523.97 2408.57 1 -3 10 21 736.751 1513.79 2 10 -3 -20-2846.55 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7031.83 3365.94 2 -10 13 14 5429.62 2972.13 2 -2 -11 -17-1960.47 2167.29 1 -2 -11 -16-4147.22 3056.56 1 -11 13 -15 6477.30 3018.03 2 -2 -11 -15-5530.17 3097.54 1 -11 13 -14 2750.55 2500.13 2 -2 -11 -14-561.941 2403.24 1 -11 13 -13 7818.53 3492.48 2 13 -11 13 2197.71 2400.06 1 -11 13 -12 17598.3 4653.35 2 13 -11 12 4134.78 2899.71 1 -11 13 -11 13791.6 4143.60 2 13 -11 11 6732.89 3513.76 1 -11 13 -10 6344.24 2992.03 2 13 -2 -10 1820.87 2450.91 1 13 -11 10 2943.73 3141.87 1 -11 13 -9-36.4964 2173.80 2 13 -2 -9 1381.52 2486.67 1 13 -11 9 446.118 2242.76 1 13 -2 -8-976.929 2437.73 1 -11 13 -8-640.823 2087.36 2 13 -11 8-352.571 2139.61 1 13 -2 -7 1869.06 2534.84 1 -11 13 -7 6573.38 3169.14 2 13 -11 7 3811.51 2813.02 1 13 -2 -6 12003.9 4128.64 1 -11 13 -6 12624.2 4268.95 2 13 -11 6 13163.2 4222.11 1 13 -2 -5 2699.29 2804.21 1 -11 13 -5 8468.54 3449.32 2 13 -11 5 10222.9 4175.48 1 13 -2 -4 809.857 2604.48 1 -11 13 -4 8121.12 3491.49 2 13 -11 4 6198.35 3463.08 1 -11 13 -3 9721.11 3715.64 2 13 -11 3 6676.40 3282.15 1 -11 13 -2 7481.96 3037.35 2 13 -11 2 800.259 2034.12 1 -11 13 -1 12010.2 3555.21 2 13 -11 1 1957.43 2237.14 1 -11 13 0 16486.6 4219.71 2 13 -11 0 3593.42 2969.42 1 -11 13 1 13694.9 4065.48 2 13 -11 -1-1390.86 2345.57 1 -11 13 2 5846.97 2919.93 2 13 -11 -2 3928.00 2544.31 1 -11 13 3 8621.36 3392.12 2 13 -11 -3 9076.23 3956.15 1 -11 13 4 10485.3 3399.18 2 13 -11 -4 11782.2 4008.57 1 -11 13 5 2238.59 2347.50 2 13 -11 -5 5757.76 3354.13 1 -11 13 6 2409.50 2545.85 2 -11 13 7 5356.45 2870.84 2 -11 13 8-2335.54 2325.02 2 -11 13 9-2854.89 2466.54 2 -11 13 10 1589.48 2107.76 2 -11 13 11-2763.15 2470.87 2 -1 -12 -16 9800.87 3868.73 1 -12 13 -16 6142.75 3548.31 2 -12 13 -15 4862.92 2991.60 2 -12 13 -14 6086.28 3541.80 2 -12 13 -13 17627.1 5274.85 2 -12 13 -12 15717.5 5024.27 2 -12 13 -11 11686.4 4230.07 2 -12 13 -10 10201.3 3606.88 2 -12 13 -9 9655.54 4275.77 2 -12 13 -8 8385.58 3610.03 2 -12 13 -7 3707.53 2839.74 2 13 -1 -6 1813.41 2441.58 1 -12 13 -6 645.065 1928.34 2 13 -1 -5-1822.26 2243.85 1 -12 13 -5-1899.06 3018.92 2 -12 13 -4-1098.62 2586.92 2 -12 13 -3 4927.90 3013.10 2 -12 13 -2 13319.2 4500.75 2 -12 13 -1 3973.81 2867.62 2 -12 13 0 4385.67 2440.38 2 -12 13 1 11003.7 4109.36 2 -12 13 2 18157.1 4581.24 2 -12 13 3 10969.8 3878.08 2 -12 13 4 15965.9 4499.18 2 -12 13 5 24818.5 5437.08 2 14 -7 0 34973.5 6763.58 1 14 -7 1 25717.5 6304.56 1 14 -7 -1 14111.3 4749.26 1 14 -7 2 10087.7 4364.72 1 14 -7 -2 5466.04 2939.90 1 14 -7 3 9058.58 4236.26 1 14 -7 -3 2845.43 2554.80 1 14 -7 4 11353.9 4381.88 1 14 -7 -4 9247.76 3683.45 1 14 -7 5 13367.7 4554.34 1 14 -7 -5 10936.9 4137.32 1 14 -7 -6 6790.18 3356.66 1 14 -7 -7 4475.90 3323.54 1 14 -7 -8 8512.01 4088.06 1 14 -7 -9 4694.64 3230.38 1 -7 14 9 2693.93 1896.27 2 14 -7 -10 3895.00 2877.59 1 -7 14 10-3364.18 2218.69 2 14 -7 -11 5521.96 3250.85 1 -7 14 11-592.613 1897.97 2 14 -7 -12 13117.9 4289.81 1 -7 14 12 5167.11 2465.42 2 14 -7 -13 12624.6 4491.87 1 -7 14 13 5505.53 2405.11 2 -7 14 14 4902.71 2786.12 2 -7 14 15 4995.93 2551.82 2 -7 14 16 2230.71 2380.60 2 -7 14 17 1885.60 2102.80 2 -6 14 18 8035.95 3302.98 2 14 -6 -17 2816.54 2763.27 1 -6 14 17 3401.55 2472.23 2 14 -6 -16 4643.17 3160.36 1 -6 14 16 1813.30 2586.25 2 14 -6 -15 2117.07 2631.97 1 -6 14 15 1365.57 2383.46 2 14 -6 -14-359.936 2178.81 1 -6 14 14 3560.37 2617.08 2 14 -6 -13 4416.84 2629.81 1 14 -6 -12 1814.95 2693.70 1 14 -6 -11 5683.38 3340.96 1 14 -6 -10 6568.51 3561.70 1 14 -6 -9 7453.05 3556.30 1 14 -6 -8 7923.71 3553.49 1 14 -6 -7 7892.46 3726.01 1 14 -6 -6 7398.32 3763.80 1 14 -6 -5 5889.91 3908.37 1 14 -8 4 276.446 2297.72 1 14 -6 -4 1850.78 2541.63 1 14 -8 3 2531.53 3132.22 1 14 -6 -3-150.500 2320.47 1 14 -6 -2 6705.02 3840.33 1 14 -8 2 6109.12 3902.94 1 14 -6 -1 7946.04 4137.56 1 14 -8 1 3321.89 2946.19 1 14 -6 0 10429.5 4199.07 1 14 -8 0 9697.40 4205.95 1 14 -6 1 13965.5 4943.75 1 14 -8 -1 7871.95 3692.90 1 14 -6 2 1810.41 3024.76 1 14 -8 -2 2754.23 2715.26 1 14 -6 3-588.207 2187.22 1 14 -8 -3 3049.02 2505.74 1 14 -6 4 1328.00 2393.28 1 14 -8 -4 1646.78 1973.07 1 -8 14 4 5181.30 2503.52 2 14 -8 -5 6956.52 3583.18 1 -8 14 5 1152.98 1878.12 2 14 -8 -6 6340.51 3291.64 1 -8 14 6-578.322 1613.38 2 14 -8 -7 4357.01 2803.20 1 -8 14 7 2158.80 2192.00 2 14 -8 -8 8038.00 3782.92 1 -8 14 8 6653.32 2799.91 2 -8 14 9 14405.9 4026.41 2 -8 14 10 13686.1 3813.20 2 -8 14 11 5676.77 2783.00 2 -8 14 12 6796.86 2946.39 2 -8 14 13 8237.97 3377.78 2 -8 14 14 4624.27 2762.22 2 -8 14 15 3350.26 2451.60 2 -8 14 16 750.103 2024.15 2 14 -5 -18-2914.98 2564.83 1 14 -5 -17 633.871 2227.56 1 14 -5 -16 2877.94 2760.78 1 14 -5 -15 5378.05 3111.29 1 14 -5 -14 8402.37 3814.78 1 14 -5 -13 2996.72 2827.25 1 14 -5 -12 820.830 2174.75 1 14 -5 -11-132.529 2636.49 1 14 -5 -10 799.728 2243.21 1 14 -5 -9 2914.59 2992.22 1 14 -5 -8 2655.43 2900.11 1 14 -5 -7 6932.37 3177.54 1 14 -5 -6 5603.01 3623.41 1 14 -5 -5 14414.8 4682.34 1 14 -5 -4 12584.0 4957.10 1 14 -5 -3 6487.86 4111.54 1 14 -5 -2 2543.88 2918.21 1 14 -5 -1 2746.59 3214.57 1 14 -5 0 4241.31 2858.19 1 -9 14 0-386.360 1755.97 2 14 -5 1 10534.8 4139.80 1 -9 14 1 2535.37 2103.43 2 14 -5 2 2604.57 2372.60 1 -9 14 2 4448.96 2412.41 2 -9 14 3 454.975 1959.18 2 -9 14 4 7598.71 3320.43 2 -9 14 5 10323.1 3156.63 2 -9 14 6 4110.97 2364.10 2 -9 14 7 4551.80 2615.03 2 -9 14 8 4485.55 2419.50 2 -9 14 9-1904.56 2341.47 2 -9 14 10-1669.50 2414.57 2 -9 14 11-2702.92 2192.33 2 -9 14 12 1455.78 2101.08 2 -9 14 13 4650.40 2712.20 2 -9 14 14 3748.80 3129.09 2 14 -4 -14 4698.36 3195.07 1 14 -4 -13 1587.80 2430.70 1 14 -4 -12 7544.89 3661.87 1 14 -4 -11 576.617 2324.51 1 14 -4 -10 6091.76 3566.42 1 14 -4 -9 9858.47 4388.14 1 14 -4 -8 8297.52 4180.24 1 14 -4 -7 10493.0 4051.95 1 14 -4 -6 1860.06 2525.59 1 14 -4 -5-156.350 2000.30 1 -10 14 -5 16785.9 4124.46 2 14 -4 -4 8348.52 3790.70 1 -10 14 -4 18367.1 4274.69 2 14 -4 -3 12251.1 4379.04 1 -10 14 -3 23173.2 5018.69 2 14 -4 -2 11766.4 4360.63 1 -10 14 -2 23274.6 4584.86 2 14 -4 -1 6371.02 3146.94 1 -10 14 -1 8463.91 3217.20 2 14 -4 0 5097.64 3212.97 1 -10 14 0 5477.00 3341.39 2 -10 14 1 10668.6 3568.48 2 -10 14 2 5796.82 2919.29 2 -10 14 3 10908.5 4025.68 2 -10 14 4 16071.2 4171.57 2 -10 14 5 8732.00 3617.94 2 -10 14 6 5893.84 2918.49 2 -10 14 7 2761.25 2370.93 2 -10 14 8 45.2349 1970.93 2 -10 14 9 3866.89 2824.84 2 -10 14 10 8005.16 3236.61 2 -10 14 11 1059.29 2129.94 2 14 -3 -11 17892.6 5163.94 1 14 -3 -10 6881.21 3912.62 1 -11 14 -9-2729.53 2386.20 2 14 -3 -9 156.277 2666.05 1 -11 14 -8 2580.63 2146.40 2 14 -3 -8-3014.11 2876.32 1 14 -3 -7 3364.24 2839.69 1 -11 14 -7 4700.01 2703.77 2 14 -3 -6 3096.36 3055.28 1 -11 14 -6 4023.59 2881.26 2 14 -3 -5 3295.99 3187.25 1 -11 14 -5 1240.67 2018.20 2 14 -3 -4 775.389 2457.03 1 -11 14 -4 3124.67 2285.05 2 14 -3 -3-3569.32 3350.49 1 -11 14 -3 1736.41 2144.14 2 14 -3 -2 1881.89 2947.32 1 -11 14 -2 5212.64 2283.37 2 -11 14 -1 5109.03 2467.81 2 -11 14 0 6082.58 2696.90 2 -11 14 1 2748.29 2036.80 2 -11 14 2 5315.69 3296.21 2 -11 14 3 9389.64 3749.83 2 -11 14 4 9685.82 3702.47 2 -11 14 5 5669.80 3425.09 2 -11 14 6 12815.0 4605.26 2 -11 14 7 24385.7 5293.31 2 -12 14 -12 257.264 1924.84 2 -12 14 -11 53.9538 1831.26 2 -12 14 -10 5798.53 3225.66 2 -12 14 -9 2411.97 2118.12 2 -12 14 -8 3143.10 3143.38 2 14 -2 -7 12215.1 4481.71 1 -12 14 -7 119.983 1937.42 2 14 -2 -6-203.544 2451.17 1 -12 14 -6 4903.82 2903.03 2 14 -2 -5 12631.7 4535.27 1 -12 14 -5 8253.60 3486.51 2 14 -2 -4 14926.0 4607.40 1 -12 14 -4 12565.3 4060.95 2 14 -2 -3 12316.4 4601.59 1 -12 14 -3 11415.1 3969.62 2 -12 14 -2 13451.6 4130.65 2 -12 14 -1 11111.7 4089.32 2 -8 15 13 9691.09 3910.59 2 -9 15 8 6206.98 3081.78 2 -9 15 9 3213.65 2293.11 2 -9 15 10 6297.26 3363.45 2 -9 15 11 6219.41 3023.66 2 -10 15 3 798.920 2096.67 2 -10 15 4 6731.87 3036.16 2 -10 15 5 5416.54 3055.93 2 -10 15 6 263.977 2122.71 2 -10 15 7-1234.26 2138.30 2 -10 15 8 3932.35 2672.83 2 -11 15 -1 10655.3 3738.86 2 -11 15 0 2766.85 2503.83 2 -11 15 1 3184.29 2661.45 2 -11 15 2-2080.53 2522.20 2 -11 15 3 158.369 2195.62 2 0 0 0 0.00 0.00 0 TITL exp_4167_n in P3(1)21 REM P3(1)21 (#152 in standard setting) CELL 0.71073 13.371652 13.371652 36.409747 90.0000 90.0000 120.0000 ZERR 13.00 0.000860 0.000860 0.002064 0.0000 0.0000 0.0000 LATT -1 SYMM -y, x-y, z+1/3 SYMM -x+y,-x, z+2/3 SYMM y, x,-z SYMM x-y,-y,-z+2/3 SYMM -x,-x+y,-z+1/3 SFAC C H N O UNIT 195.00 260.00 65.00 52.00 TREF HKLF 4 END ; _shelx_hkl_checksum 31687 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.408 _oxdiff_exptl_absorpt_empirical_full_min 0.868 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' 'y, x, -z' 'x-y, -y, -z+2/3' '-x, -x+y, -z+1/3' 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 1.3288(2) 0.2008(2) 0.14159(6) 0.0312(7) Uani 1 1 d D U . . . Cu2 Cu 1.1987(2) 0.4471(2) 0.08580(7) 0.0333(7) Uani 1 1 d D . . . . O1 O 1.3088(13) 0.0133(12) 0.1363(4) 0.040(4) Uani 1 1 d D U . . . H1 H 1.336(9) -0.009(4) 0.119(3) 0.060 Uiso 1 1 d D U . . . O2 O 1.1697(12) 0.6050(12) 0.1010(4) 0.046(4) Uani 1 1 d D . . . . H2 H 1.221(6) 0.677(3) 0.102(5) 0.070 Uiso 1 1 d D U . . . O11 O 1.2249(11) 0.1475(11) 0.1841(3) 0.028(3) Uani 1 1 d . U . . . O12 O 1.2163(11) 0.1744(12) 0.2440(4) 0.037(4) Uani 1 1 d . . . . . O13 O 1.6215(11) 0.3729(12) 0.2068(3) 0.033(4) Uani 1 1 d . . . . . O21 O 1.0327(12) 0.3481(12) 0.0960(3) 0.031(4) Uani 1 1 d . . . . . O22 O 0.8647(11) 0.2257(12) 0.0685(3) 0.034(4) Uani 1 1 d . . . . . O23 O 1.1716(12) 0.3951(12) -0.0264(3) 0.034(4) Uani 1 1 d . . . . . N11 N 1.4505(13) 0.2637(14) 0.1015(4) 0.025(2) Uani 1 1 d . U . . . H11A H 1.420211 0.226313 0.079903 0.030 Uiso 1 1 calc R U . . . H11B H 1.477580 0.340429 0.098095 0.030 Uiso 1 1 calc R U . . . N12 N 1.4464(14) 0.2756(13) 0.1794(4) 0.026(4) Uani 1 1 d . U . . . N13 N 1.2381(14) 0.4329(15) 0.1364(4) 0.033(5) Uani 1 1 d . . . . . N14 N 1.2189(14) 0.3950(13) 0.1960(4) 0.025(4) Uani 1 1 d . . . . . H14 H 1.186429 0.376383 0.217838 0.030 Uiso 1 1 calc R U . . . N21 N 1.3584(15) 0.5704(16) 0.0732(4) 0.040(5) Uani 1 1 d . . . . . H21A H 1.383842 0.627387 0.090402 0.048 Uiso 1 1 calc R U . . . H21B H 1.406314 0.540467 0.073518 0.048 Uiso 1 1 calc R U . . . N22 N 1.1543(13) 0.4041(15) 0.0352(4) 0.030(4) Uani 1 1 d . . . . . N23 N 1.2005(14) 0.1627(14) 0.1077(4) 0.028(3) Uani 1 1 d . U . . . N24 N 1.0211(15) 0.0948(14) 0.0893(4) 0.033(4) Uani 1 1 d . . . . . H24 H 0.945155 0.056610 0.089443 0.040 Uiso 1 1 calc R U . . . C1 C 1.2046(19) -0.084(2) 0.1474(6) 0.059(8) Uiso 1 1 d D . . . . H1A H 1.209360 -0.153920 0.143616 0.088 Uiso 1 1 calc R U . . . H1B H 1.191307 -0.076643 0.173521 0.088 Uiso 1 1 calc R U . . . H1C H 1.140578 -0.088668 0.132931 0.088 Uiso 1 1 calc R U . . . C2 C 1.072(2) 0.593(3) 0.1192(7) 0.083(10) Uiso 1 1 d D . . . . H2A H 1.004885 0.555308 0.102938 0.124 Uiso 1 1 calc R U . . . H2B H 1.085265 0.670081 0.125918 0.124 Uiso 1 1 calc R U . . . H2C H 1.058070 0.547008 0.141429 0.124 Uiso 1 1 calc R U . . . C11 C 1.5449(19) 0.244(2) 0.1138(5) 0.041(6) Uiso 1 1 d . . . . . H11C H 1.592245 0.247480 0.092426 0.049 Uiso 1 1 calc R U . . . H11D H 1.511269 0.165678 0.124710 0.049 Uiso 1 1 calc R U . . . C12 C 1.6230(19) 0.3352(18) 0.1427(5) 0.034(6) Uiso 1 1 d . . . . . H12A H 1.690711 0.325846 0.147603 0.041 Uiso 1 1 calc R U . . . H12B H 1.651934 0.413108 0.132124 0.041 Uiso 1 1 calc R U . . . C13 C 1.5634(19) 0.3281(19) 0.1789(5) 0.031(5) Uiso 1 1 d . . . . . C14 C 1.2649(18) 0.1898(17) 0.2144(5) 0.023(5) Uiso 1 1 d . . . . . C15 C 1.3927(18) 0.2844(18) 0.2134(5) 0.031(5) Uiso 1 1 d . . . . . H15 H 1.433429 0.274231 0.234843 0.038 Uiso 1 1 calc R U . . . C16 C 1.4027(18) 0.4035(17) 0.2158(5) 0.033(6) Uiso 1 1 d . . . . . H16A H 1.377206 0.413109 0.240410 0.040 Uiso 1 1 calc R U . . . H16B H 1.484565 0.464027 0.212715 0.040 Uiso 1 1 calc R U . . . C17 C 1.3312(19) 0.4186(18) 0.1871(5) 0.031(5) Uiso 1 1 d . . . . . C18 C 1.3420(18) 0.4410(16) 0.1503(5) 0.024(5) Uiso 1 1 d . . . . . H18 H 1.408567 0.459304 0.136077 0.029 Uiso 1 1 calc R U . . . C19 C 1.169(2) 0.4064(18) 0.1646(5) 0.036(6) Uiso 1 1 d . . . . . H19 H 1.093920 0.396048 0.163422 0.044 Uiso 1 1 calc R U . . . C21 C 1.3624(19) 0.6207(18) 0.0359(5) 0.036(6) Uiso 1 1 d . . . . . H21C H 1.308994 0.651874 0.035515 0.043 Uiso 1 1 calc R U . . . H21D H 1.441363 0.685628 0.031282 0.043 Uiso 1 1 calc R U . . . C22 C 1.3298(18) 0.5337(18) 0.0059(5) 0.036(6) Uiso 1 1 d . . . . . H22A H 1.345980 0.574962 -0.017821 0.043 Uiso 1 1 calc R U . . . H22B H 1.381389 0.500653 0.007606 0.043 Uiso 1 1 calc R U . . . C23 C 1.2095(18) 0.4369(18) 0.0050(5) 0.026(5) Uiso 1 1 d . . . . . C24 C 0.972(2) 0.2936(19) 0.0677(6) 0.034(6) Uiso 1 1 d . . . . . C25 C 1.0380(18) 0.3027(18) 0.0335(5) 0.026(5) Uiso 1 1 d . . . . . H25 H 0.996366 0.312660 0.012255 0.031 Uiso 1 1 calc R U . . . C26 C 1.0399(19) 0.1890(19) 0.0279(5) 0.038(6) Uiso 1 1 d . . . . . H26A H 0.960522 0.125121 0.023107 0.045 Uiso 1 1 calc R U . . . H26B H 1.087952 0.196611 0.006207 0.045 Uiso 1 1 calc R U . . . C27 C 1.0886(17) 0.1603(18) 0.0617(5) 0.026(5) Uiso 1 1 d . . . . . C28 C 1.198(2) 0.1970(19) 0.0726(5) 0.036(6) Uiso 1 1 d . . . . . H28 H 1.264444 0.240876 0.057807 0.043 Uiso 1 1 calc R U . . . C29 C 1.0877(19) 0.0976(18) 0.1160(6) 0.035(5) Uiso 1 1 d . . . . . H29 H 1.059742 0.058144 0.138656 0.042 Uiso 1 1 calc R U . . . O3 O 0.982(2) 0.337(2) -0.0659(7) 0.119(8) Uiso 1 1 d D . . . . H3 H 1.031705 0.404741 -0.071395 0.178 Uiso 1 1 calc R U . . . C3 C 0.884(2) 0.334(2) -0.0521(7) 0.077(9) Uiso 1 1 d D . . . . H3A H 0.905412 0.386307 -0.031093 0.116 Uiso 1 1 calc R U . . . H3B H 0.828796 0.254970 -0.044163 0.116 Uiso 1 1 calc R U . . . H3C H 0.849282 0.357765 -0.071258 0.116 Uiso 1 1 calc R U . . . O4 O 0.711(3) 0.065(3) 0.0148(8) 0.150(10) Uiso 1 1 d D . . . . H4 H 0.768757 0.099536 0.001070 0.225 Uiso 1 1 calc R U . . . C4 C 0.642(3) 0.114(3) 0.0111(10) 0.144(17) Uiso 1 1 d D . . . . H4A H 0.571656 0.071131 0.025891 0.216 Uiso 1 1 calc R U . . . H4B H 0.620205 0.112074 -0.014803 0.216 Uiso 1 1 calc R U . . . H4C H 0.684088 0.194686 0.019443 0.216 Uiso 1 1 calc R U . . . O5 O 0.942(2) 0.736(2) 0.0386(6) 0.139(10) Uiso 1 1 d D . . . . H5 H 0.913569 0.682082 0.054183 0.208 Uiso 1 1 calc R U . . . C5 C 0.980(3) 0.841(3) 0.0561(9) 0.126(14) Uiso 1 1 d D . . . . H5A H 0.941635 0.827261 0.080080 0.189 Uiso 1 1 calc R U . . . H5B H 0.960235 0.889203 0.041052 0.189 Uiso 1 1 calc R U . . . H5C H 1.063461 0.879295 0.059587 0.189 Uiso 1 1 calc R U . . . O7 O 0.5626(14) 0.5261(15) 0.0823(4) 0.061(5) Uiso 1 1 d D . . . . H7 H 0.594753 0.486820 0.078692 0.091 Uiso 1 1 calc R U . . . C7 C 0.635(2) 0.623(2) 0.1031(7) 0.075(9) Uiso 1 1 d D . . . . H7A H 0.589894 0.654979 0.113965 0.113 Uiso 1 1 calc R U . . . H7B H 0.695327 0.681073 0.087285 0.113 Uiso 1 1 calc R U . . . H7C H 0.670520 0.601030 0.122676 0.113 Uiso 1 1 calc R U . . . O8 O 0.776(3) 0.524(3) 0.0580(9) 0.226(16) Uiso 1 1 d D . . . . H8 H 0.713177 0.499048 0.046605 0.339 Uiso 1 1 calc R U . . . C8 C 0.819(4) 0.449(4) 0.0525(10) 0.144(15) Uiso 1 1 d D . . . . H8A H 0.894553 0.490701 0.040761 0.216 Uiso 1 1 calc R U . . . H8B H 0.765478 0.384874 0.036680 0.216 Uiso 1 1 calc R U . . . H8C H 0.825680 0.418300 0.076224 0.216 Uiso 1 1 calc R U . . . O6 O 0.680(5) 0.601(4) 0.0234(12) 0.130(19) Uiso 0.5 1 d D . P A -1 H6 H 0.652468 0.588589 0.044683 0.194 Uiso 0.5 1 calc R U P A -1 C6 C 0.663(6) 0.685(5) 0.006(2) 0.11(3) Uiso 0.5 1 d D . P A -1 H6A H 0.678901 0.689760 -0.021740 0.161 Uiso 0.5 1 d . U P B -1 H6B H 0.738120 0.767281 0.012750 0.161 Uiso 0.5 1 d . U P C -1 H6C H 0.603230 0.691251 0.010910 0.161 Uiso 0.5 1 d . U P D -1 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 0.0228(16) 0.0294(16) 0.0417(14) -0.0023(13) -0.0033(13) 0.0133(14) Cu2 0.0235(16) 0.0285(17) 0.0414(15) 0.0010(14) -0.0001(14) 0.0081(14) O1 0.043(9) 0.021(8) 0.058(9) 0.001(7) 0.002(8) 0.017(7) O2 0.025(9) 0.028(10) 0.071(10) -0.010(9) -0.006(9) 0.001(8) O11 0.029(8) 0.023(8) 0.040(7) 0.003(6) 0.004(6) 0.019(7) O12 0.015(8) 0.043(10) 0.050(9) -0.002(8) 0.003(7) 0.012(8) O13 0.025(9) 0.037(10) 0.039(8) -0.003(7) 0.000(7) 0.017(8) O21 0.040(10) 0.031(9) 0.030(8) 0.002(7) -0.002(7) 0.023(8) O22 0.010(8) 0.038(9) 0.050(9) 0.004(7) 0.001(7) 0.009(7) O23 0.030(9) 0.052(10) 0.041(8) 0.004(8) 0.006(7) 0.036(8) N11 0.020(4) 0.025(4) 0.040(4) -0.002(4) -0.005(3) 0.018(4) N12 0.026(9) 0.015(9) 0.031(8) -0.005(7) -0.003(7) 0.004(7) N13 0.013(10) 0.043(12) 0.040(10) 0.007(9) 0.010(8) 0.013(9) N14 0.034(12) 0.023(10) 0.027(9) 0.007(8) 0.002(8) 0.019(9) N21 0.027(12) 0.040(12) 0.045(11) -0.005(10) -0.006(10) 0.011(10) N22 0.010(10) 0.043(12) 0.024(9) 0.004(9) 0.008(8) 0.003(9) N23 0.026(7) 0.024(7) 0.040(7) -0.005(6) -0.005(6) 0.018(6) N24 0.025(11) 0.026(11) 0.047(11) 0.003(9) -0.011(9) 0.011(9) 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' Cu Cu 0.3201 1.2651 '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' 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 O11 Cu1 O1 89.8(5) . . ? O11 Cu1 N11 173.9(6) . . ? O11 Cu1 N23 91.9(6) . . ? N11 Cu1 O1 91.3(6) . . ? N12 Cu1 O1 103.6(6) . . ? N12 Cu1 O11 82.7(6) . . ? N12 Cu1 N11 91.3(6) . . ? N12 Cu1 N23 162.5(7) . . ? N23 Cu1 O1 93.0(6) . . ? N23 Cu1 N11 94.0(6) . . ? O21 Cu2 O2 85.7(5) . . ? O21 Cu2 N21 168.9(7) . . ? N13 Cu2 O2 92.2(6) . . ? N13 Cu2 O21 91.4(6) . . ? N13 Cu2 N21 93.9(7) . . ? N21 Cu2 O2 84.4(6) . . ? N22 Cu2 O2 108.7(7) . . ? N22 Cu2 O21 84.5(6) . . ? N22 Cu2 N13 158.2(8) . . ? N22 Cu2 N21 94.0(6) . . ? Cu1 O1 H1 126(4) . . ? C1 O1 Cu1 118.9(14) . . ? C1 O1 H1 107(4) . . ? Cu2 O2 H2 127(4) . . ? C2 O2 Cu2 124.4(16) . . ? C2 O2 H2 107(4) . . ? C14 O11 Cu1 118.3(13) . . ? C24 O21 Cu2 114.1(13) . . ? Cu1 N11 H11A 110.4 . . ? Cu1 N11 H11B 110.4 . . ? H11A N11 H11B 108.6 . . ? C11 N11 Cu1 106.5(12) . . ? C11 N11 H11A 110.4 . . ? C11 N11 H11B 110.4 . . ? C13 N12 Cu1 132.9(14) . . ? C13 N12 C15 117.0(16) . . ? C15 N12 Cu1 109.7(13) . . ? C18 N13 Cu2 128.8(12) . . ? C19 N13 Cu2 125.7(15) . . ? C19 N13 C18 105.5(16) . . ? C17 N14 H14 126.2 . . ? C19 N14 H14 126.2 . . ? C19 N14 C17 107.5(16) . . ? Cu2 N21 H21A 109.4 . . ? Cu2 N21 H21B 109.4 . . ? H21A N21 H21B 108.0 . . ? C21 N21 Cu2 111.2(13) . . ? C21 N21 H21A 109.4 . . ? C21 N21 H21B 109.4 . . ? C23 N22 Cu2 132.9(15) . . ? C23 N22 C25 116.6(17) . . ? C25 N22 Cu2 109.9(11) . . ? C28 N23 Cu1 131.9(15) . . ? C29 N23 Cu1 125.3(14) . . ? C29 N23 C28 102.7(17) . . ? C27 N24 H24 125.9 . . ? C29 N24 H24 125.9 . . ? C29 N24 C27 108.2(18) . . ? O1 C1 H1A 109.5 . . ? O1 C1 H1B 109.5 . . ? O1 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? O2 C2 H2A 109.5 . . ? O2 C2 H2B 109.5 . . ? O2 C2 H2C 109.5 . . ? H2A C2 H2B 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? N11 C11 H11C 109.4 . . ? N11 C11 H11D 109.4 . . ? N11 C11 C12 111.2(18) . . ? H11C C11 H11D 108.0 . . ? C12 C11 H11C 109.4 . . ? C12 C11 H11D 109.4 . . ? C11 C12 H12A 108.7 . . ? C11 C12 H12B 108.7 . . ? H12A C12 H12B 107.6 . . ? C13 C12 C11 114.4(18) . . ? C13 C12 H12A 108.7 . . ? C13 C12 H12B 108.7 . . ? O13 C13 N12 121.5(19) . . ? O13 C13 C12 119.9(19) . . ? N12 C13 C12 118.5(18) . . ? O11 C14 C15 113.8(18) . . ? O12 C14 O11 130(2) . . ? O12 C14 C15 116.0(17) . . ? N12 C15 C14 110.0(16) . . ? N12 C15 H15 109.1 . . ? N12 C15 C16 109.9(17) . . ? C14 C15 H15 109.1 . . ? C16 C15 C14 109.7(17) . . ? C16 C15 H15 109.1 . . ? C15 C16 H16A 109.3 . . ? C15 C16 H16B 109.3 . . ? H16A C16 H16B 107.9 . . ? C17 C16 C15 111.8(17) . . ? C17 C16 H16A 109.3 . . ? C17 C16 H16B 109.3 . . ? N14 C17 C16 119.3(17) . . ? C18 C17 N14 105.1(17) . . ? C18 C17 C16 135(2) . . ? N13 C18 H18 125.1 . . ? C17 C18 N13 109.8(18) . . ? C17 C18 H18 125.1 . . ? N13 C19 N14 112(2) . . ? N13 C19 H19 123.9 . . ? N14 C19 H19 123.9 . . ? N21 C21 H21C 109.1 . . ? N21 C21 H21D 109.1 . . ? H21C C21 H21D 107.9 . . ? C22 C21 N21 112.3(17) . . ? C22 C21 H21C 109.1 . . ? C22 C21 H21D 109.1 . . ? C21 C22 H22A 107.9 . . ? C21 C22 H22B 107.9 . . ? H22A C22 H22B 107.2 . . ? C23 C22 C21 117.8(18) . . ? C23 C22 H22A 107.9 . . ? C23 C22 H22B 107.9 . . ? O23 C23 N22 126(2) . . ? O23 C23 C22 115.5(17) . . ? N22 C23 C22 118.2(18) . . ? O21 C24 C25 116.3(19) . . ? O22 C24 O21 123.8(19) . . ? O22 C24 C25 119.4(19) . . ? N22 C25 C24 110.5(16) . . ? N22 C25 H25 108.2 . . ? N22 C25 C26 112.5(18) . . ? C24 C25 H25 108.2 . . ? C24 C25 C26 109.2(17) . . ? C26 C25 H25 108.2 . . ? C25 C26 H26A 109.4 . . ? C25 C26 H26B 109.4 . . ? H26A C26 H26B 108.0 . . ? C27 C26 C25 111.0(17) . . ? C27 C26 H26A 109.4 . . ? C27 C26 H26B 109.4 . . ? N24 C27 C26 122.4(18) . . ? N24 C27 C28 105.6(17) . . ? C28 C27 C26 131.8(19) . . ? N23 C28 H28 124.5 . . ? C27 C28 N23 111.0(19) . . ? C27 C28 H28 124.5 . . ? N23 C29 H29 123.9 . . ? N24 C29 N23 112.3(19) . . ? N24 C29 H29 123.9 . . ? C3 O3 H3 109.5 . . ? O3 C3 H3A 109.5 . . ? O3 C3 H3B 109.5 . . ? O3 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C4 O4 H4 109.5 . . ? O4 C4 H4A 109.5 . . ? O4 C4 H4B 109.5 . . ? O4 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C5 O5 H5 109.5 . . ? O5 C5 H5A 109.5 . . ? O5 C5 H5B 109.5 . . ? O5 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C7 O7 H7 109.5 . . ? O7 C7 H7A 109.5 . . ? O7 C7 H7B 109.5 . . ? O7 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C8 O8 H8 109.5 . . ? O8 C8 H8A 109.5 . . ? O8 C8 H8B 109.5 . . ? O8 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C6 O6 H6 109.5 . . ? O6 C6 H6A 112(7) . . ? O6 C6 H6B 106(5) . . ? O6 C6 H6C 121(6) . . ? H6A C6 H6B 96(5) . . ? H6A C6 H6C 111(6) . . ? H6B C6 H6C 107(7) . . ? 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 O1 2.392(14) . ? Cu1 O11 1.959(13) . ? Cu1 N11 2.030(15) . ? Cu1 N12 1.948(15) . ? Cu1 N23 1.964(16) . ? Cu2 O2 2.393(15) . ? Cu2 O21 1.969(14) . ? Cu2 N13 1.951(16) . ? Cu2 N21 1.991(17) . ? Cu2 N22 1.935(15) . ? O1 H1 0.86(2) . ? O1 C1 1.409(17) . ? O2 H2 0.86(2) . ? O2 C2 1.402(17) . ? O11 C14 1.23(2) . ? O12 C14 1.22(2) . ? O13 C13 1.24(2) . ? O21 C24 1.29(2) . ? O22 C24 1.26(2) . ? O23 C23 1.26(2) . ? N11 H11A 0.9100 . ? N11 H11B 0.9100 . ? N11 C11 1.48(2) . ? N12 C13 1.36(2) . ? N12 C15 1.46(2) . ? N13 C18 1.43(2) . ? N13 C19 1.30(2) . ? N14 H14 0.8800 . ? N14 C17 1.41(2) . ? N14 C19 1.37(2) . ? N21 H21A 0.9100 . ? N21 H21B 0.9100 . ? N21 C21 1.51(2) . ? N22 C23 1.27(2) . ? N22 C25 1.47(2) . ? N23 C28 1.36(2) . ? N23 C29 1.35(2) . ? N24 H24 0.8800 . ? N24 C27 1.34(2) . ? N24 C29 1.30(2) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C11 H11C 0.9900 . ? C11 H11D 0.9900 . ? C11 C12 1.55(3) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C12 C13 1.52(3) . ? C14 C15 1.54(3) . ? C15 H15 1.0000 . ? C15 C16 1.53(3) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C16 C17 1.50(3) . ? C17 C18 1.36(2) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C21 H21C 0.9900 . ? C21 H21D 0.9900 . ? C21 C22 1.49(2) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C22 C23 1.48(3) . ? C24 C25 1.49(3) . ? C25 H25 1.0000 . ? C25 C26 1.55(3) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C26 C27 1.53(3) . ? C27 C28 1.35(3) . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? O3 H3 0.8400 . ? O3 C3 1.388(18) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? O4 H4 0.8400 . ? O4 C4 1.384(19) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? O5 H5 0.8400 . ? O5 C5 1.386(19) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? O7 H7 0.8400 . ? O7 C7 1.389(17) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? O8 H8 0.8400 . ? O8 C8 1.39(2) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? O6 H6 0.8400 . ? O6 C6 1.40(2) . ? C6 H6A 1.04(8) . ? C6 H6B 1.08(7) . ? C6 H6C 0.86(7) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O1 H1 O3 0.86(2) 1.93(10) 2.65(3) 141(12) 4_645 yes O2 H2 O13 0.86(2) 2.03(14) 2.651(19) 128(15) 6_875 yes N14 H14 O22 0.88 1.82 2.69(2) 171.1 6_765 yes N24 H24 O12 0.88 1.88 2.76(2) 172.9 6_765 yes O5 H5 O8 0.84 2.00 2.68(5) 137.4 . yes O8 H8 O6 0.84 1.83 2.37(6) 119.9 . yes O6 H6 O7 0.84 1.74 2.55(5) 162.7 . yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cu1 O11 C14 O12 176.1(18) . . . . ? Cu1 O11 C14 C15 3(2) . . . . ? Cu1 N11 C11 C12 -78.4(17) . . . . ? Cu1 N12 C13 O13 178.2(14) . . . . ? Cu1 N12 C13 C12 1(3) . . . . ? Cu1 N12 C15 C14 25.2(19) . . . . ? Cu1 N12 C15 C16 -95.8(16) . . . . ? Cu1 N23 C28 C27 -172.0(14) . . . . ? Cu1 N23 C29 N24 174.3(13) . . . . ? Cu2 O21 C24 O22 179.7(16) . . . . ? Cu2 O21 C24 C25 7(2) . . . . ? Cu2 N13 C18 C17 -176.2(14) . . . . ? Cu2 N13 C19 N14 175.7(13) . . . . ? Cu2 N21 C21 C22 -63(2) . . . . ? Cu2 N22 C23 O23 174.4(15) . . . . ? Cu2 N22 C23 C22 -6(3) . . . . ? Cu2 N22 C25 C24 23(2) . . . . ? Cu2 N22 C25 C26 -98.9(16) . . . . ? O11 C14 C15 N12 -19(2) . . . . ? O11 C14 C15 C16 102(2) . . . . ? O12 C14 C15 N12 166.9(17) . . . . ? O12 C14 C15 C16 -72(2) . . . . ? O21 C24 C25 N22 -20(2) . . . . ? O21 C24 C25 C26 104(2) . . . . ? O22 C24 C25 N22 166.6(18) . . . . ? O22 C24 C25 C26 -69(2) . . . . ? N11 C11 C12 C13 66(2) . . . . ? N12 C15 C16 C17 68(2) . . . . ? N14 C17 C18 N13 1(2) . . . . ? N21 C21 C22 C23 66(3) . . . . ? N22 C25 C26 C27 68(2) . . . . ? N24 C27 C28 N23 -5(2) . . . . ? C11 C12 C13 O13 160.4(19) . . . . ? C11 C12 C13 N12 -22(3) . . . . ? C13 N12 C15 C14 -160.8(18) . . . . ? C13 N12 C15 C16 78(2) . . . . ? C14 C15 C16 C17 -54(2) . . . . ? C15 N12 C13 O13 6(3) . . . . ? C15 N12 C13 C12 -171.7(18) . . . . ? C15 C16 C17 N14 95(2) . . . . ? C15 C16 C17 C18 -77(3) . . . . ? C16 C17 C18 N13 173(2) . . . . ? C17 N14 C19 N13 1(2) . . . . ? C18 N13 C19 N14 -1(2) . . . . ? C19 N13 C18 C17 0(2) . . . . ? C19 N14 C17 C16 -175.2(18) . . . . ? C19 N14 C17 C18 -1(2) . . . . ? C21 C22 C23 O23 151.6(18) . . . . ? C21 C22 C23 N22 -28(3) . . . . ? C23 N22 C25 C24 -164.5(18) . . . . ? C23 N22 C25 C26 73(2) . . . . ? C24 C25 C26 C27 -55(2) . . . . ? C25 N22 C23 O23 4(3) . . . . ? C25 N22 C23 C22 -175.9(18) . . . . ? C25 C26 C27 N24 91(2) . . . . ? C25 C26 C27 C28 -83(3) . . . . ? C26 C27 C28 N23 170(2) . . . . ? C27 N24 C29 N23 -1(2) . . . . ? C28 N23 C29 N24 -2(2) . . . . ? C29 N23 C28 C27 4(2) . . . . ? C29 N24 C27 C26 -172.2(19) . . . . ? C29 N24 C27 C28 3(2) . . . . ?