#------------------------------------------------------------------------------ #$Date: 2025-08-20 20:19:29 +0100 (Wed, 20 Aug 2025) $ #$Revision: 301836 $ #$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300524.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_4300524 loop_ _publ_author_name ' Habermehl, Nicolle C.' ' Angus, Patricia M.' ' Kilah, Nathan L.' 'Nor\'en, Lasse' 'Rae, A. David' ' Willis, Anthony C. ' ' S. Bruce Wild ' _publ_section_title ; Asymmetric Transformation of a Double-Stranded, Dicopper(I) Helicate Containing Achiral Bis(Bidentate) Schiff-Bases ; _journal_name_full 'Inorganic Chemistry' _journal_paper_doi 10.1021/ic051478c _journal_year 2006 _chemical_absolute_configuration rmad _chemical_formula_moiety 'C40 H52 Cu2 N8 , 2(C18 H12 As O6), C H2 Cl2' _chemical_formula_sum 'C77 H78 As2 Cl2 Cu2 N8 O12' _chemical_formula_weight 1655.35 _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 111.3325(7) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.3419(2) _cell_length_b 25.9815(4) _cell_length_c 12.4508(2) _cell_measurement_temperature 200 _cell_volume 3718.94(10) _diffrn_ambient_temperature 200 _exptl_crystal_density_diffrn 1.478 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_sg_symbol_H-M 'P 21' _cod_original_formula_sum ' C77 H78 As2 Cl2 Cu2 N8 O12 ' _cod_database_code 4300524 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens As1 As 0.62726(5) 0.24590(3) 0.58963(4) 0.0288 1.0000 Uani . . . . . . As2 As 0.73035(5) 0.52377(3) 0.80195(5) 0.0338 1.0000 Uani . . . . . . Cu1 Cu 0.10865(5) 0.33462(3) 0.23760(5) 0.0299 1.0000 Uani . . . . . . Cu2 Cu 0.25932(6) 0.44602(3) 0.17721(5) 0.0339 1.0000 Uani . . . . . . Cl1 Cl 0.4866(3) 0.20666(13) 0.1333(2) 0.1143 1.0000 Uani . . . . . . Cl2 Cl 0.6979(2) 0.15759(12) 0.2810(2) 0.0942 1.0000 Uani . . . . . . O1 O 0.6256(3) 0.26275(14) 0.4455(3) 0.0347 1.0000 Uani . . . . . . O2 O 0.6878(3) 0.30993(14) 0.6389(3) 0.0323 1.0000 Uani . . . . . . O3 O 0.7757(3) 0.22046(14) 0.6408(3) 0.0308 1.0000 Uani . . . . . . O4 O 0.5740(3) 0.18196(15) 0.5333(3) 0.0376 1.0000 Uani . . . . . . O5 O 0.6245(3) 0.23394(16) 0.7341(3) 0.0324 1.0000 Uani . . . . . . O6 O 0.4752(3) 0.26745(15) 0.5457(3) 0.0342 1.0000 Uani . . . . . . O7 O 0.7220(3) 0.54737(16) 0.6604(3) 0.0391 1.0000 Uani . . . . . . O8 O 0.8826(3) 0.50573(15) 0.8293(3) 0.0409 1.0000 Uani . . . . . . O9 O 0.7705(4) 0.58820(16) 0.8622(4) 0.0447 1.0000 Uani . . . . . . O10 O 0.7466(4) 0.50121(15) 0.9467(3) 0.0407 1.0000 Uani . . . . . . O11 O 0.5772(4) 0.54090(13) 0.7638(4) 0.0377 1.0000 Uani . . . . . . O12 O 0.6847(4) 0.45845(14) 0.7495(3) 0.0381 1.0000 Uani . . . . . . N1 N 0.0576(4) 0.28735(16) 0.3462(4) 0.0298 1.0000 Uani . . . . . . N2 N 0.0609(4) 0.38922(15) 0.3265(4) 0.0286 1.0000 Uani . . . . . . N3 N 0.0847(4) 0.44804(17) 0.1277(4) 0.0315 1.0000 Uani . . . . . . N4 N 0.2162(4) 0.41680(17) 0.0132(4) 0.0312 1.0000 Uani . . . . . . N5 N 0.0415(3) 0.30938(15) 0.0672(3) 0.0247 1.0000 Uani . . . . . . N6 N 0.2582(3) 0.32016(16) 0.2149(3) 0.0270 1.0000 Uani . . . . . . N7 N 0.3797(4) 0.41938(16) 0.3249(3) 0.0291 1.0000 Uani . . . . . . N8 N 0.3632(4) 0.51112(17) 0.2211(4) 0.0373 1.0000 Uani . . . . . . C1 C 0.0531(4) 0.2351(2) 0.3498(4) 0.0338 1.0000 Uani . . . . . . C2 C 0.0041(6) 0.2121(2) 0.4221(6) 0.0450 1.0000 Uani . . . . . . C3 C -0.0411(5) 0.2402(3) 0.4889(5) 0.0496 1.0000 Uani . . . . . . C4 C -0.0344(5) 0.2942(2) 0.4851(5) 0.0382 1.0000 Uani . . . . . . C5 C 0.0143(4) 0.3154(2) 0.4131(4) 0.0302 1.0000 Uani . . . . . . C6 C 0.0238(4) 0.3712(2) 0.4007(5) 0.0308 1.0000 Uani . . . . . . C7 C 0.0706(5) 0.4461(2) 0.3191(5) 0.0395 1.0000 Uani . . . . . . C8 C 0.0159(6) 0.4649(2) 0.1947(6) 0.0445 1.0000 Uani . . . . . . C9 C 0.0305(5) 0.43377(19) 0.0242(5) 0.0335 1.0000 Uani . . . . . . C10 C 0.0985(5) 0.4158(2) -0.0427(5) 0.0358 1.0000 Uani . . . . . . C11 C 0.0475(6) 0.3979(2) -0.1556(5) 0.0451 1.0000 Uani . . . . . . C12 C 0.1190(7) 0.3803(3) -0.2106(5) 0.0535 1.0000 Uani . . . . . . C13 C 0.2375(6) 0.3808(3) -0.1534(5) 0.0493 1.0000 Uani . . . . . . C14 C 0.2843(6) 0.4000(2) -0.0401(5) 0.0396 1.0000 Uani . . . . . . C15 C -0.0709(4) 0.3032(2) -0.0042(4) 0.0325 1.0000 Uani . . . . . . C16 C -0.0954(5) 0.2784(2) -0.1100(5) 0.0442 1.0000 Uani . . . . . . C17 C -0.0081(5) 0.2612(2) -0.1441(5) 0.0427 1.0000 Uani . . . . . . C18 C 0.1062(5) 0.2687(2) -0.0709(5) 0.0365 1.0000 Uani . . . . . . C19 C 0.1260(4) 0.29258(19) 0.0340(4) 0.0260 1.0000 Uani . . . . . . C20 C 0.2449(4) 0.3007(2) 0.1180(4) 0.0280 1.0000 Uani . . . . . . C21 C 0.3781(4) 0.3252(2) 0.3001(4) 0.0324 1.0000 Uani . . . . . . C22 C 0.3867(5) 0.3695(2) 0.3822(4) 0.0334 1.0000 Uani . . . . . . C23 C 0.4584(5) 0.4528(2) 0.3745(5) 0.0369 1.0000 Uani . . . . . . C24 C 0.4528(5) 0.5034(2) 0.3209(5) 0.0365 1.0000 Uani . . . . . . C25 C 0.5366(6) 0.5404(2) 0.3731(6) 0.0484 1.0000 Uani . . . . . . C26 C 0.5262(7) 0.5881(3) 0.3172(7) 0.0601 1.0000 Uani . . . . . . C27 C 0.4355(7) 0.5953(2) 0.2152(6) 0.0587 1.0000 Uani . . . . . . C28 C 0.3535(6) 0.5565(2) 0.1678(6) 0.0489 1.0000 Uani . . . . . . C29 C 0.1034(6) 0.2058(2) 0.2756(6) 0.0442 1.0000 Uani . . . . . . C30 C 0.0251(6) 0.1617(3) 0.2097(6) 0.0562 1.0000 Uani . . . . . . C31 C 0.2246(6) 0.1866(3) 0.3465(7) 0.0550 1.0000 Uani . . . . . . C32 C 0.4140(5) 0.4020(3) 0.0255(5) 0.0482 1.0000 Uani . . . . . . C33 C 0.4789(8) 0.3543(3) 0.0075(9) 0.0785 1.0000 Uani . . . . . . C34 C 0.4664(7) 0.4502(3) -0.0018(7) 0.0683 1.0000 Uani . . . . . . C35 C -0.1643(5) 0.3234(2) 0.0344(5) 0.0409 1.0000 Uani . . . . . . C36 C -0.2556(5) 0.3535(3) -0.0617(6) 0.0473 1.0000 Uani . . . . . . C37 C -0.2192(6) 0.2793(3) 0.0782(7) 0.0555 1.0000 Uani . . . . . . C38 C 0.2511(6) 0.5636(3) 0.0573(5) 0.0515 1.0000 Uani . . . . . . C39 C 0.1506(8) 0.5884(4) 0.0784(8) 0.0824 1.0000 Uani . . . . . . C40 C 0.2807(8) 0.5914(4) -0.0355(7) 0.0762 1.0000 Uani . . . . . . C41 C 0.6701(5) 0.3108(2) 0.4455(5) 0.0341 1.0000 Uani . . . . . . C42 C 0.6826(5) 0.3333(3) 0.3510(5) 0.0420 1.0000 Uani . . . . . . C43 C 0.7270(5) 0.3838(3) 0.3621(6) 0.0483 1.0000 Uani . . . . . . C44 C 0.7611(6) 0.4091(2) 0.4671(6) 0.0470 1.0000 Uani . . . . . . C45 C 0.7505(5) 0.3862(2) 0.5620(5) 0.0398 1.0000 Uani . . . . . . C46 C 0.7054(4) 0.3361(2) 0.5522(4) 0.0290 1.0000 Uani . . . . . . C47 C 0.7746(5) 0.1682(2) 0.6184(4) 0.0344 1.0000 Uani . . . . . . C48 C 0.8721(5) 0.1381(2) 0.6507(5) 0.0411 1.0000 Uani . . . . . . C49 C 0.8596(7) 0.0861(2) 0.6218(6) 0.0531 1.0000 Uani . . . . . . C50 C 0.7506(8) 0.0659(3) 0.5604(6) 0.0589 1.0000 Uani . . . . . . C51 C 0.6509(6) 0.0966(2) 0.5267(5) 0.0475 1.0000 Uani . . . . . . C52 C 0.6649(5) 0.1480(2) 0.5595(5) 0.0353 1.0000 Uani . . . . . . C53 C 0.5166(4) 0.2409(2) 0.7342(4) 0.0285 1.0000 Uani . . . . . . C54 C 0.4841(5) 0.2303(2) 0.8264(5) 0.0380 1.0000 Uani . . . . . . C55 C 0.3693(5) 0.2374(3) 0.8164(5) 0.0459 1.0000 Uani . . . . . . C56 C 0.2874(5) 0.2546(3) 0.7130(5) 0.0462 1.0000 Uani . . . . . . C57 C 0.3197(5) 0.2661(2) 0.6202(5) 0.0389 1.0000 Uani . . . . . . C58 C 0.4339(5) 0.25882(18) 0.6309(4) 0.0313 1.0000 Uani . . . . . . C59 C 0.8251(5) 0.5437(2) 0.6470(5) 0.0366 1.0000 Uani . . . . . . C60 C 0.8463(6) 0.5609(2) 0.5530(5) 0.0451 1.0000 Uani . . . . . . C61 C 0.9579(7) 0.5566(3) 0.5505(6) 0.0558 1.0000 Uani . . . . . . C62 C 1.0462(7) 0.5360(3) 0.6434(7) 0.0572 1.0000 Uani . . . . . . C63 C 1.0254(6) 0.5180(2) 0.7386(6) 0.0500 1.0000 Uani . . . . . . C64 C 0.9142(5) 0.5214(2) 0.7407(5) 0.0364 1.0000 Uani . . . . . . C65 C 0.7802(5) 0.5888(2) 0.9734(5) 0.0436 1.0000 Uani . . . . . . C66 C 0.8030(6) 0.6329(3) 1.0418(7) 0.0628 1.0000 Uani . . . . . . C67 C 0.8076(8) 0.6302(4) 1.1524(8) 0.0784 1.0000 Uani . . . . . . C68 C 0.7905(7) 0.5837(4) 1.1969(6) 0.0759 1.0000 Uani . . . . . . C69 C 0.7669(6) 0.5382(3) 1.1306(6) 0.0573 1.0000 Uani . . . . . . C70 C 0.7648(5) 0.5417(2) 1.0213(5) 0.0387 1.0000 Uani . . . . . . C71 C 0.5082(5) 0.4987(2) 0.7241(5) 0.0324 1.0000 Uani . . . . . . C72 C 0.3887(5) 0.4995(2) 0.6933(5) 0.0422 1.0000 Uani . . . . . . C73 C 0.3283(6) 0.4529(3) 0.6561(6) 0.0478 1.0000 Uani . . . . . . C74 C 0.3880(6) 0.4085(2) 0.6512(5) 0.0445 1.0000 Uani . . . . . . C75 C 0.5073(6) 0.4081(2) 0.6820(5) 0.0376 1.0000 Uani . . . . . . C76 C 0.5682(5) 0.4539(2) 0.7187(5) 0.0327 1.0000 Uani . . . . . . C77 C 0.5517(7) 0.1664(3) 0.2533(6) 0.0599 1.0000 Uani . . . . . . H21 H 0.0024(6) 0.1737(2) 0.4253(6) 0.0508 1.0000 Uiso R . . . . . H31 H -0.0776(5) 0.2227(3) 0.5389(5) 0.0592 1.0000 Uiso R . . . . . H41 H -0.0653(5) 0.3165(2) 0.5330(5) 0.0480 1.0000 Uiso R . . . . . H61 H 0.0013(4) 0.3952(2) 0.4519(5) 0.0355 1.0000 Uiso R . . . . . H71 H 0.0308(5) 0.4630(2) 0.3669(5) 0.0494 1.0000 Uiso R . . . . . H72 H 0.1546(5) 0.4561(2) 0.3489(5) 0.0494 1.0000 Uiso R . . . . . H81 H 0.0086(6) 0.5033(2) 0.1924(6) 0.0563 1.0000 Uiso R . . . . . H82 H -0.0631(6) 0.4491(2) 0.1601(6) 0.0563 1.0000 Uiso R . . . . . H91 H -0.0564(5) 0.43462(19) -0.0107(5) 0.0370 1.0000 Uiso R . . . . . H111 H -0.0390(6) 0.3974(2) -0.1951(5) 0.0500 1.0000 Uiso R . . . . . H121 H 0.0845(7) 0.3673(3) -0.2916(5) 0.0607 1.0000 Uiso R . . . . . H131 H 0.2905(6) 0.3686(3) -0.1928(5) 0.0597 1.0000 Uiso R . . . . . H161 H -0.1783(5) 0.2728(2) -0.1610(5) 0.0511 1.0000 Uiso R . . . . . H171 H -0.0267(5) 0.2436(2) -0.2201(5) 0.0462 1.0000 Uiso R . . . . . H181 H 0.1724(5) 0.2571(2) -0.0932(5) 0.0421 1.0000 Uiso R . . . . . H201 H 0.3140(4) 0.2911(2) 0.0985(4) 0.0335 1.0000 Uiso R . . . . . H211 H 0.4320(4) 0.3319(2) 0.2581(4) 0.0349 1.0000 Uiso R . . . . . H212 H 0.4009(4) 0.2925(2) 0.3449(4) 0.0349 1.0000 Uiso R . . . . . H221 H 0.4622(5) 0.3674(2) 0.4490(4) 0.0389 1.0000 Uiso R . . . . . H222 H 0.3208(5) 0.3667(2) 0.4106(4) 0.0389 1.0000 Uiso R . . . . . H231 H 0.5228(5) 0.4444(2) 0.4487(5) 0.0421 1.0000 Uiso R . . . . . H251 H 0.6022(6) 0.5332(2) 0.4473(6) 0.0526 1.0000 Uiso R . . . . . H261 H 0.5842(7) 0.6160(3) 0.3518(7) 0.0697 1.0000 Uiso R . . . . . H271 H 0.4269(7) 0.6293(2) 0.1751(6) 0.0656 1.0000 Uiso R . . . . . H291 H 0.1101(6) 0.2310(2) 0.2175(6) 0.0530 1.0000 Uiso R . . . . . H301 H 0.0624(6) 0.1435(3) 0.1613(6) 0.0573 1.0000 Uiso R . . . . . H302 H -0.0520(6) 0.1757(3) 0.1591(6) 0.0573 1.0000 Uiso R . . . . . H303 H 0.0138(6) 0.1369(3) 0.2662(6) 0.0573 1.0000 Uiso R . . . . . H311 H 0.2564(6) 0.1677(3) 0.2945(7) 0.0646 1.0000 Uiso R . . . . . H312 H 0.2767(6) 0.2162(3) 0.3831(7) 0.0646 1.0000 Uiso R . . . . . H313 H 0.2202(6) 0.1628(3) 0.4079(7) 0.0646 1.0000 Uiso R . . . . . H321 H 0.4253(5) 0.4022(3) 0.1092(5) 0.0583 1.0000 Uiso R . . . . . H331 H 0.5641(8) 0.3578(3) 0.0530(9) 0.0955 1.0000 Uiso R . . . . . H332 H 0.4660(8) 0.3516(3) -0.0764(9) 0.0955 1.0000 Uiso R . . . . . H333 H 0.4485(8) 0.3227(3) 0.0327(9) 0.0955 1.0000 Uiso R . . . . . H341 H 0.5521(7) 0.4509(3) 0.0425(7) 0.0786 1.0000 Uiso R . . . . . H342 H 0.4295(7) 0.4809(3) 0.0195(7) 0.0786 1.0000 Uiso R . . . . . H343 H 0.4513(7) 0.4510(3) -0.0863(7) 0.0786 1.0000 Uiso R . . . . . H351 H -0.1289(5) 0.3478(2) 0.1000(5) 0.0489 1.0000 Uiso R . . . . . H361 H -0.3169(5) 0.3667(3) -0.0339(6) 0.0538 1.0000 Uiso R . . . . . H362 H -0.2174(5) 0.3831(3) -0.0852(6) 0.0538 1.0000 Uiso R . . . . . H363 H -0.2920(5) 0.3303(3) -0.1293(6) 0.0538 1.0000 Uiso R . . . . . H371 H -0.2810(6) 0.2930(3) 0.1046(7) 0.0729 1.0000 Uiso R . . . . . H372 H -0.1578(6) 0.2618(3) 0.1440(7) 0.0729 1.0000 Uiso R . . . . . H373 H -0.2543(6) 0.2540(3) 0.0143(7) 0.0729 1.0000 Uiso R . . . . . H381 H 0.2247(6) 0.5287(3) 0.0246(5) 0.0579 1.0000 Uiso R . . . . . H391 H 0.0836(8) 0.5927(4) 0.0038(8) 0.0913 1.0000 Uiso R . . . . . H392 H 0.1754(8) 0.6228(4) 0.1148(8) 0.0913 1.0000 Uiso R . . . . . H393 H 0.1266(8) 0.5661(4) 0.1314(8) 0.0913 1.0000 Uiso R . . . . . H401 H 0.2099(8) 0.5952(4) -0.1070(7) 0.0888 1.0000 Uiso R . . . . . H402 H 0.3120(8) 0.6263(4) -0.0062(7) 0.0888 1.0000 Uiso R . . . . . H403 H 0.3412(8) 0.5713(4) -0.0532(7) 0.0888 1.0000 Uiso R . . . . . H421 H 0.6618(5) 0.3140(3) 0.2767(5) 0.0534 1.0000 Uiso R . . . . . H431 H 0.7326(5) 0.4018(3) 0.2933(6) 0.0575 1.0000 Uiso R . . . . . H441 H 0.7941(6) 0.4446(2) 0.4741(6) 0.0598 1.0000 Uiso R . . . . . H451 H 0.7735(5) 0.4048(2) 0.6372(5) 0.0497 1.0000 Uiso R . . . . . H481 H 0.9504(5) 0.1532(2) 0.6941(5) 0.0516 1.0000 Uiso R . . . . . H491 H 0.9296(7) 0.0633(2) 0.6451(6) 0.0677 1.0000 Uiso R . . . . . H501 H 0.7436(8) 0.0284(3) 0.5409(6) 0.0703 1.0000 Uiso R . . . . . H511 H 0.5726(6) 0.0822(2) 0.4807(5) 0.0581 1.0000 Uiso R . . . . . H541 H 0.5429(5) 0.2170(2) 0.9000(5) 0.0438 1.0000 Uiso R . . . . . H551 H 0.3458(5) 0.2304(3) 0.8838(5) 0.0584 1.0000 Uiso R . . . . . H561 H 0.2044(5) 0.2588(3) 0.7054(5) 0.0585 1.0000 Uiso R . . . . . H571 H 0.2615(5) 0.2796(2) 0.5466(5) 0.0445 1.0000 Uiso R . . . . . H601 H 0.7820(6) 0.5761(2) 0.4861(5) 0.0549 1.0000 Uiso R . . . . . H611 H 0.9738(7) 0.5686(3) 0.4813(6) 0.0711 1.0000 Uiso R . . . . . H621 H 1.1266(7) 0.5338(3) 0.6421(7) 0.0727 1.0000 Uiso R . . . . . H631 H 1.0894(6) 0.5030(2) 0.8062(6) 0.0632 1.0000 Uiso R . . . . . H661 H 0.8174(6) 0.6663(3) 1.0096(7) 0.0697 1.0000 Uiso R . . . . . H671 H 0.8241(8) 0.6621(4) 1.2007(8) 0.0827 1.0000 Uiso R . . . . . H681 H 0.7922(7) 0.5827(4) 1.2778(6) 0.0881 1.0000 Uiso R . . . . . H691 H 0.7536(6) 0.5045(3) 1.1628(6) 0.0693 1.0000 Uiso R . . . . . H721 H 0.3474(5) 0.5321(2) 0.6975(5) 0.0496 1.0000 Uiso R . . . . . H731 H 0.2420(6) 0.4522(3) 0.6349(6) 0.0556 1.0000 Uiso R . . . . . H741 H 0.3435(6) 0.3759(2) 0.6238(5) 0.0538 1.0000 Uiso R . . . . . H751 H 0.5499(6) 0.3758(2) 0.6780(5) 0.0488 1.0000 Uiso R . . . . . H771 H 0.5427(7) 0.1828(3) 0.3222(6) 0.0716 1.0000 Uiso R . . . . . H772 H 0.5120(7) 0.1321(3) 0.2389(6) 0.0716 1.0000 Uiso R . . . . . 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 As1 0.0288(3) 0.0298(3) 0.0234(2) -0.0010(2) 0.0044(2) 0.0010(2) As2 0.0369(3) 0.0267(3) 0.0371(3) 0.0030(2) 0.0125(3) 0.0023(2) Cu1 0.0305(3) 0.0305(3) 0.0285(3) -0.0025(3) 0.0105(3) 0.0010(3) Cu2 0.0302(4) 0.0363(4) 0.0276(3) 0.0018(3) 0.0013(3) -0.0023(3) Cl1 0.136(2) 0.118(2) 0.0666(15) 0.0328(14) 0.0103(15) 0.0423(18) Cl2 0.0912(17) 0.122(2) 0.0696(14) -0.0015(13) 0.0291(13) 0.0247(15) O1 0.041(2) 0.036(2) 0.0240(18) -0.0008(15) 0.0076(16) -0.0036(17) O2 0.036(2) 0.0307(19) 0.0287(18) -0.0054(15) 0.0096(16) -0.0017(16) O3 0.0279(18) 0.032(2) 0.0277(18) 0.0002(14) 0.0040(15) 0.0043(14) O4 0.039(2) 0.031(2) 0.037(2) -0.0053(17) 0.0074(17) -0.0060(17) O5 0.0309(18) 0.038(2) 0.0252(17) 0.0012(16) 0.0062(14) 0.0031(17) O6 0.0301(19) 0.039(2) 0.0283(19) 0.0083(16) 0.0044(15) 0.0052(16) O7 0.035(2) 0.047(2) 0.033(2) 0.0054(17) 0.0096(18) -0.0008(18) O8 0.035(2) 0.043(2) 0.043(2) 0.0086(18) 0.0121(18) 0.0026(17) O9 0.048(3) 0.030(2) 0.052(3) 0.0004(19) 0.014(2) -0.0051(18) O10 0.048(2) 0.034(2) 0.041(2) 0.0042(17) 0.0163(19) 0.0009(18) O11 0.040(2) 0.0225(19) 0.050(2) 0.0001(16) 0.0161(19) -0.0014(15) O12 0.042(2) 0.026(2) 0.046(2) -0.0032(16) 0.0157(18) -0.0004(16) N1 0.028(2) 0.029(2) 0.031(2) 0.0012(18) 0.0093(19) 0.0000(17) N2 0.029(2) 0.021(2) 0.035(2) -0.0026(17) 0.0118(19) 0.0019(17) N3 0.034(2) 0.025(2) 0.032(2) 0.0057(19) 0.0070(19) 0.0025(19) N4 0.033(2) 0.029(2) 0.028(2) 0.0074(18) 0.0068(19) -0.0016(18) N5 0.026(2) 0.021(2) 0.0201(19) 0.0005(15) -0.0002(16) 0.0020(16) N6 0.024(2) 0.027(2) 0.023(2) 0.0027(16) 0.0002(17) -0.0005(16) N7 0.030(2) 0.028(2) 0.025(2) 0.0042(17) 0.0037(17) 0.0062(18) N8 0.035(2) 0.033(3) 0.039(3) -0.0011(19) 0.008(2) -0.0029(19) C1 0.033(3) 0.028(3) 0.037(3) 0.005(2) 0.009(2) 0.001(2) C2 0.048(4) 0.030(3) 0.052(4) 0.002(3) 0.013(3) -0.010(3) C3 0.046(3) 0.057(4) 0.047(3) 0.012(3) 0.018(3) -0.004(3) C4 0.037(3) 0.041(3) 0.038(3) 0.004(2) 0.016(3) 0.000(2) C5 0.023(2) 0.034(3) 0.030(3) -0.001(2) 0.005(2) 0.001(2) C6 0.029(3) 0.029(3) 0.035(3) -0.004(2) 0.013(2) 0.005(2) C7 0.050(3) 0.026(3) 0.046(3) -0.007(3) 0.021(3) 0.000(3) C8 0.048(4) 0.025(3) 0.063(4) 0.001(3) 0.024(3) 0.010(2) C9 0.032(3) 0.026(3) 0.033(3) 0.010(2) 0.000(2) 0.000(2) C10 0.043(3) 0.022(3) 0.034(3) 0.008(2) 0.005(2) -0.001(2) C11 0.048(4) 0.035(3) 0.038(3) 0.007(3) -0.001(3) -0.007(3) C12 0.082(5) 0.045(4) 0.023(3) 0.001(3) 0.007(3) -0.010(3) C13 0.062(4) 0.051(4) 0.039(3) 0.001(3) 0.023(3) -0.001(3) C14 0.050(3) 0.037(3) 0.035(3) 0.004(2) 0.020(3) -0.003(3) C15 0.026(3) 0.034(3) 0.024(2) -0.002(2) -0.006(2) -0.001(2) C16 0.037(3) 0.045(3) 0.038(3) -0.011(3) -0.001(3) 0.001(3) C17 0.039(3) 0.052(4) 0.029(3) -0.016(2) 0.003(2) -0.005(3) C18 0.042(3) 0.034(3) 0.033(3) -0.002(2) 0.013(2) 0.000(2) C19 0.027(2) 0.026(2) 0.022(2) 0.0009(19) 0.005(2) 0.000(2) C20 0.022(2) 0.034(3) 0.028(3) 0.004(2) 0.009(2) -0.002(2) C21 0.025(3) 0.041(3) 0.024(2) 0.000(2) 0.000(2) 0.003(2) C22 0.035(3) 0.034(3) 0.024(2) 0.007(2) 0.002(2) -0.004(2) C23 0.032(3) 0.039(3) 0.033(3) 0.003(2) 0.005(2) -0.005(2) C24 0.031(3) 0.038(3) 0.033(3) 0.001(2) 0.003(2) -0.006(2) C25 0.038(3) 0.049(4) 0.043(3) 0.000(3) -0.003(3) -0.010(3) C26 0.062(5) 0.041(4) 0.068(5) -0.007(3) 0.013(4) -0.020(3) C27 0.072(5) 0.031(3) 0.063(4) 0.012(3) 0.013(4) -0.018(3) C28 0.063(4) 0.028(3) 0.050(4) 0.002(3) 0.013(3) -0.006(3) C29 0.053(4) 0.028(3) 0.046(3) -0.005(2) 0.012(3) -0.003(3) C30 0.054(4) 0.043(4) 0.053(4) -0.011(3) -0.002(3) 0.001(3) C31 0.045(4) 0.044(4) 0.073(5) -0.019(3) 0.020(3) -0.002(3) C32 0.037(3) 0.070(4) 0.038(3) 0.001(3) 0.015(3) -0.003(3) C33 0.066(5) 0.078(6) 0.107(7) 0.015(5) 0.050(5) 0.016(4) C34 0.056(4) 0.067(5) 0.077(5) 0.002(4) 0.018(4) -0.012(4) C35 0.029(3) 0.044(3) 0.043(3) -0.003(3) 0.006(2) 0.003(2) C36 0.033(3) 0.050(4) 0.054(4) 0.010(3) 0.009(3) 0.003(3) C37 0.042(4) 0.066(4) 0.062(4) 0.017(3) 0.023(3) 0.013(3) C38 0.059(4) 0.044(4) 0.038(3) 0.016(3) 0.003(3) -0.006(3) C39 0.087(7) 0.086(6) 0.067(5) 0.019(5) 0.019(5) 0.032(5) C40 0.081(6) 0.090(6) 0.048(4) 0.020(4) 0.011(4) -0.003(5) C41 0.028(3) 0.036(3) 0.039(3) 0.009(2) 0.013(2) 0.005(2) C42 0.038(3) 0.054(4) 0.036(3) 0.006(3) 0.016(2) 0.006(3) C43 0.044(3) 0.046(4) 0.057(4) 0.022(3) 0.021(3) 0.008(3) C44 0.045(3) 0.035(3) 0.062(4) 0.007(3) 0.021(3) 0.001(3) C45 0.038(3) 0.035(3) 0.046(3) -0.006(3) 0.014(3) 0.007(2) C46 0.025(2) 0.030(2) 0.031(2) -0.001(2) 0.009(2) 0.003(2) C47 0.048(3) 0.027(3) 0.027(3) 0.001(2) 0.014(2) 0.006(2) C48 0.045(3) 0.037(3) 0.045(3) 0.005(3) 0.020(3) 0.013(3) C49 0.076(5) 0.037(3) 0.055(4) 0.011(3) 0.034(4) 0.026(3) C50 0.093(6) 0.031(3) 0.052(4) 0.003(3) 0.026(4) 0.011(4) C51 0.068(4) 0.031(3) 0.038(3) 0.000(3) 0.013(3) -0.007(3) C52 0.046(3) 0.027(3) 0.030(3) -0.001(2) 0.011(2) -0.001(2) C53 0.028(2) 0.027(3) 0.026(2) -0.001(2) 0.0042(19) -0.002(2) C54 0.038(3) 0.038(3) 0.034(3) 0.002(2) 0.009(2) 0.004(3) C55 0.041(3) 0.060(4) 0.042(3) -0.005(3) 0.022(3) -0.004(3) C56 0.035(3) 0.057(4) 0.048(3) -0.012(3) 0.017(3) -0.003(3) C57 0.033(3) 0.039(3) 0.041(3) -0.006(2) 0.009(2) 0.001(2) C58 0.040(3) 0.021(2) 0.030(3) -0.002(2) 0.010(2) -0.006(2) C59 0.042(3) 0.029(3) 0.037(3) -0.003(2) 0.011(3) -0.005(2) C60 0.053(4) 0.044(3) 0.039(3) -0.001(3) 0.017(3) -0.012(3) C61 0.067(5) 0.051(4) 0.057(4) -0.003(3) 0.030(4) -0.011(3) C62 0.050(4) 0.046(4) 0.088(6) 0.000(4) 0.041(4) -0.003(3) C63 0.042(3) 0.030(3) 0.074(4) 0.002(3) 0.016(3) 0.002(3) C64 0.044(3) 0.024(3) 0.042(3) -0.006(2) 0.017(3) -0.002(2) C65 0.035(3) 0.045(3) 0.045(3) -0.009(3) 0.007(3) 0.002(3) C66 0.052(4) 0.051(4) 0.065(5) -0.022(4) -0.002(4) 0.003(3) C67 0.072(6) 0.071(6) 0.064(5) -0.027(4) -0.009(4) 0.021(4) C68 0.071(5) 0.109(7) 0.034(4) -0.015(4) 0.002(4) 0.032(5) C69 0.047(4) 0.076(5) 0.045(4) 0.002(3) 0.012(3) 0.022(3) C70 0.036(3) 0.042(3) 0.033(3) -0.005(2) 0.006(2) 0.007(2) C71 0.038(3) 0.026(3) 0.035(3) 0.000(2) 0.016(2) -0.004(2) C72 0.037(3) 0.033(3) 0.053(4) 0.009(3) 0.013(3) 0.001(2) C73 0.040(3) 0.046(4) 0.051(4) 0.001(3) 0.008(3) -0.004(3) C74 0.056(4) 0.042(3) 0.032(3) -0.007(3) 0.012(3) -0.018(3) C75 0.058(4) 0.028(3) 0.031(3) -0.001(2) 0.020(3) -0.003(3) C76 0.039(3) 0.030(3) 0.033(3) 0.001(2) 0.017(2) 0.001(2) C77 0.080(5) 0.049(4) 0.046(4) 0.002(3) 0.017(4) -0.002(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag As1 . O1 . 1.840(4) yes As1 . O2 . 1.835(4) yes As1 . O3 . 1.830(3) yes As1 . O4 . 1.830(4) yes As1 . O5 . 1.838(3) yes As1 . O6 . 1.841(4) yes As2 . O7 . 1.833(4) yes As2 . O8 . 1.845(4) yes As2 . O9 . 1.828(4) yes As2 . O10 . 1.836(4) yes As2 . O11 . 1.828(4) yes As2 . O12 . 1.832(4) yes Cu1 . Cu2 . 3.6631(9) yes Cu1 . N1 . 2.086(4) yes Cu1 . N2 . 2.015(4) yes Cu1 . N5 . 2.083(4) yes Cu1 . N6 . 2.002(4) yes Cu2 . N3 . 2.015(4) yes Cu2 . N4 . 2.059(5) yes Cu2 . N7 . 2.020(4) yes Cu2 . N8 . 2.072(5) yes Cl1 . C77 . 1.761(7) yes Cl2 . C77 . 1.725(9) yes O1 . C41 . 1.364(7) yes O2 . C46 . 1.358(6) yes O3 . C47 . 1.385(6) yes O4 . C52 . 1.370(7) yes O5 . C53 . 1.344(6) yes O6 . C58 . 1.352(7) yes O7 . C59 . 1.346(8) yes O8 . C64 . 1.358(7) yes O9 . C65 . 1.345(8) yes O10 . C70 . 1.366(7) yes O11 . C71 . 1.366(6) yes O12 . C76 . 1.352(7) yes N1 . C1 . 1.361(7) yes N1 . C5 . 1.354(7) yes N2 . C6 . 1.262(7) yes N2 . C7 . 1.489(7) yes N3 . C8 . 1.458(8) yes N3 . C9 . 1.273(7) yes N4 . C10 . 1.364(7) yes N4 . C14 . 1.320(8) yes N5 . C15 . 1.357(6) yes N5 . C19 . 1.329(7) yes N6 . C20 . 1.262(7) yes N6 . C21 . 1.480(6) yes N7 . C22 . 1.466(7) yes N7 . C23 . 1.282(7) yes N8 . C24 . 1.345(7) yes N8 . C28 . 1.337(8) yes C1 . C2 . 1.388(8) yes C1 . C29 . 1.495(8) yes C2 . C3 . 1.369(9) yes C2 . H21 . 1.000 no C3 . C4 . 1.408(9) yes C3 . H31 . 1.000 no C4 . C5 . 1.363(8) yes C4 . H41 . 1.000 no C5 . C6 . 1.467(8) yes C6 . H61 . 1.000 no C7 . C8 . 1.527(9) yes C7 . H71 . 1.000 no C7 . H72 . 1.000 no C8 . H81 . 1.000 no C8 . H82 . 1.000 no C9 . C10 . 1.458(9) yes C9 . H91 . 1.000 no C10 . C11 . 1.393(8) yes C11 . C12 . 1.378(10) yes C11 . H111 . 1.000 no C12 . C13 . 1.374(10) yes C12 . H121 . 1.000 no C13 . C14 . 1.407(9) yes C13 . H131 . 1.000 no C14 . C32 . 1.511(9) yes C15 . C16 . 1.398(8) yes C15 . C35 . 1.496(8) yes C16 . C17 . 1.368(9) yes C16 . H161 . 1.000 no C17 . C18 . 1.387(8) yes C17 . H171 . 1.000 no C18 . C19 . 1.385(7) yes C18 . H181 . 1.000 no C19 . C20 . 1.474(7) yes C20 . H201 . 1.000 no C21 . C22 . 1.517(7) yes C21 . H211 . 1.000 no C21 . H212 . 1.000 no C22 . H221 . 1.000 no C22 . H222 . 1.000 no C23 . C24 . 1.463(8) yes C23 . H231 . 1.000 no C24 . C25 . 1.390(8) yes C25 . C26 . 1.403(10) yes C25 . H251 . 1.000 no C26 . C27 . 1.366(10) yes C26 . H261 . 1.000 no C27 . C28 . 1.398(9) yes C27 . H271 . 1.000 no C28 . C38 . 1.503(9) yes C29 . C30 . 1.532(9) yes C29 . C31 . 1.518(9) yes C29 . H291 . 1.000 no C30 . H301 . 1.000 no C30 . H302 . 1.000 no C30 . H303 . 1.000 no C31 . H311 . 1.000 no C31 . H312 . 1.000 no C31 . H313 . 1.000 no C32 . C33 . 1.535(11) yes C32 . C34 . 1.503(10) yes C32 . H321 . 1.000 no C33 . H331 . 1.000 no C33 . H332 . 1.000 no C33 . H333 . 1.000 no C34 . H341 . 1.000 no C34 . H342 . 1.000 no C34 . H343 . 1.000 no C35 . C36 . 1.527(8) yes C35 . C37 . 1.529(9) yes C35 . H351 . 1.000 no C36 . H361 . 1.000 no C36 . H362 . 1.000 no C36 . H363 . 1.000 no C37 . H371 . 1.000 no C37 . H372 . 1.000 no C37 . H373 . 1.000 no C38 . C39 . 1.502(12) yes C38 . C40 . 1.515(10) yes C38 . H381 . 1.000 no C39 . H391 . 1.000 no C39 . H392 . 1.000 no C39 . H393 . 1.000 no C40 . H401 . 1.000 no C40 . H402 . 1.000 no C40 . H403 . 1.000 no C41 . C42 . 1.373(8) yes C41 . C46 . 1.402(8) yes C42 . C43 . 1.409(9) yes C42 . H421 . 1.000 no C43 . C44 . 1.384(10) yes C43 . H431 . 1.000 no C44 . C45 . 1.370(9) yes C44 . H441 . 1.000 no C45 . C46 . 1.402(8) yes C45 . H451 . 1.000 no C47 . C48 . 1.367(8) yes C47 . C52 . 1.387(8) yes C48 . C49 . 1.392(9) yes C48 . H481 . 1.000 no C49 . C50 . 1.387(11) yes C49 . H491 . 1.000 no C50 . C51 . 1.397(10) yes C50 . H501 . 1.000 no C51 . C52 . 1.388(8) yes C51 . H511 . 1.000 no C53 . C54 . 1.374(7) yes C53 . C58 . 1.399(7) yes C54 . C55 . 1.389(8) yes C54 . H541 . 1.000 no C55 . C56 . 1.390(9) yes C55 . H551 . 1.000 no C56 . C57 . 1.385(9) yes C56 . H561 . 1.000 no C57 . C58 . 1.380(8) yes C57 . H571 . 1.000 no C59 . C60 . 1.364(9) yes C59 . C64 . 1.404(8) yes C60 . C61 . 1.393(10) yes C60 . H601 . 1.000 no C61 . C62 . 1.377(11) yes C61 . H611 . 1.000 no C62 . C63 . 1.383(10) yes C62 . H621 . 1.000 no C63 . C64 . 1.385(9) yes C63 . H631 . 1.000 no C65 . C66 . 1.392(9) yes C65 . C70 . 1.406(9) yes C66 . C67 . 1.359(12) yes C66 . H661 . 1.000 no C67 . C68 . 1.379(14) yes C67 . H671 . 1.000 no C68 . C69 . 1.410(12) yes C68 . H681 . 1.000 no C69 . C70 . 1.355(9) yes C69 . H691 . 1.000 no C71 . C72 . 1.382(8) yes C71 . C76 . 1.394(8) yes C72 . C73 . 1.407(9) yes C72 . H721 . 1.000 no C73 . C74 . 1.382(9) yes C73 . H731 . 1.000 no C74 . C75 . 1.380(9) yes C74 . H741 . 1.000 no C75 . C76 . 1.393(8) yes C75 . H751 . 1.000 no C77 . H771 . 1.000 no C77 . H772 . 1.000 no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139126163