#------------------------------------------------------------------------------ #$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300654.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_4300654 loop_ _publ_author_name 'M. Barboiu' 'G. Vaughan' 'A. van der Lee' _journal_name_full 'Inorganic Chemistry' _journal_year 2006 _chemical_formula_moiety 'C72 H54 Cu4 N16, 4(Cl O4), 4(O)' _chemical_formula_sum 'C72 H54 Cl4 Cu4 N16 O20' _chemical_formula_weight 1859.32 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 104.019(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 28.180(2) _cell_length_b 22.8998(16) _cell_length_c 26.5367(18) _cell_measurement_temperature 120 _cell_volume 16615(2) _diffrn_ambient_temperature 120 _exptl_crystal_density_diffrn 1.487 _[local]_cod_cif_authors_sg_H-M 'C 2/c' _[local]_cod_cif_authors_sg_Hall '-C 2yc ' _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_database_code 4300654 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z -x,y,-z+1/2 x,-y,z+1/2 -x+1/2,y+1/2,-z+1/2 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_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 Cu1 Cu 0.05899(4) 0.86795(5) 0.54103(5) 0.0395 1.0000 Uani . . . . . . Cu2 Cu 0.12856(4) 0.86012(5) 0.84342(4) 0.0353 1.0000 Uani . . . . . . Cu3 Cu 0.40557(5) 0.87295(6) 0.83243(7) 0.0564 1.0000 Uani . . . . . . Cu4 Cu 0.34076(5) 0.88010(6) 0.53294(7) 0.0545 1.0000 Uani . . . . . . N5 N 0.0126(3) 0.8027(4) 0.5512(3) 0.0411 1.0000 Uani . . . . . . C6 C -0.0372(3) 0.8026(5) 0.5454(4) 0.0469 1.0000 Uani . . . . . . C7 C -0.0639(4) 0.7536(6) 0.5484(4) 0.0534 1.0000 Uani . . . . . . C8 C -0.0405(4) 0.7045(6) 0.5632(4) 0.0551 1.0000 Uani . . . . . . C9 C 0.0107(4) 0.7007(5) 0.5701(4) 0.0456 1.0000 Uani . . . . . . C10 C 0.0349(4) 0.7516(5) 0.5629(3) 0.0408 1.0000 Uani . . . . . . N11 N 0.0519(3) 0.9286(4) 0.4828(3) 0.0416 1.0000 Uani . . . . . . C12 C 0.0372(4) 0.9237(6) 0.4314(4) 0.0536 1.0000 Uani . . . . . . C13 C 0.0334(5) 0.9708(7) 0.3972(4) 0.0621 1.0000 Uani . . . . . . C14 C 0.0431(4) 1.0266(7) 0.4175(6) 0.0676 1.0000 Uani . . . . . . C15 C 0.0590(5) 1.0324(6) 0.4709(5) 0.0560 1.0000 Uani . . . . . . C16 C 0.0636(3) 0.9824(5) 0.5022(4) 0.0436 1.0000 Uani . . . . . . C17 C 0.0792(4) 0.9874(4) 0.5585(4) 0.0409 1.0000 Uani . . . . . . N18 N 0.0785(2) 0.9406(4) 0.5860(3) 0.0366 1.0000 Uani . . . . . . C19 C 0.0928(3) 0.9450(4) 0.6412(3) 0.0328 1.0000 Uani . . . . . . C20 C 0.1023(5) 0.9953(4) 0.6692(5) 0.0502 1.0000 Uani . . . . . . C21 C 0.1152(4) 0.9957(4) 0.7218(4) 0.0429 1.0000 Uani . . . . . . C22 C 0.1188(3) 0.9423(4) 0.7489(3) 0.0348 1.0000 Uani . . . . . . C23 C 0.1109(4) 0.8900(4) 0.7216(4) 0.0428 1.0000 Uani . . . . . . C24 C 0.0979(4) 0.8909(5) 0.6693(4) 0.0476 1.0000 Uani . . . . . . N25 N 0.1303(2) 0.9366(3) 0.8045(3) 0.0333 1.0000 Uani . . . . . . C26 C 0.1459(3) 0.9804(4) 0.8352(4) 0.0383 1.0000 Uani . . . . . . C27 C 0.1578(3) 0.9686(4) 0.8907(4) 0.0386 1.0000 Uani . . . . . . C28 C 0.1728(4) 1.0146(5) 0.9268(4) 0.0472 1.0000 Uani . . . . . . C29 C 0.1849(4) 0.9989(6) 0.9795(4) 0.0531 1.0000 Uani . . . . . . C30 C 0.1837(4) 0.9414(6) 0.9947(4) 0.0503 1.0000 Uani . . . . . . C31 C 0.1674(4) 0.9000(5) 0.9551(4) 0.0444 1.0000 Uani . . . . . . N32 N 0.1543(3) 0.9112(3) 0.9060(3) 0.0370 1.0000 Uani . . . . . . N33 N 0.0731(3) 0.8025(3) 0.8269(3) 0.0338 1.0000 Uani . . . . . . C34 C 0.0245(3) 0.8093(4) 0.8239(4) 0.0422 1.0000 Uani . . . . . . C35 C -0.0084(3) 0.7628(5) 0.8152(4) 0.0464 1.0000 Uani . . . . . . C36 C 0.0098(3) 0.7067(5) 0.8118(4) 0.0444 1.0000 Uani . . . . . . C37 C 0.0590(4) 0.6982(5) 0.8140(4) 0.0433 1.0000 Uani . . . . . . C38 C 0.0893(3) 0.7484(4) 0.8206(3) 0.0332 1.0000 Uani . . . . . . C39 C 0.1409(3) 0.7419(4) 0.8196(4) 0.0355 1.0000 Uani . . . . . . N40 N 0.1668(2) 0.7900(3) 0.8275(3) 0.0375 1.0000 Uani . . . . . . C41 C 0.2177(3) 0.7890(4) 0.8263(4) 0.0412 1.0000 Uani . . . . . . C42 C 0.2472(6) 0.8275(9) 0.8510(16) 0.2024 1.0000 Uani . . . . . . C43 C 0.2942(7) 0.8349(11) 0.8398(19) 0.2542 1.0000 Uani . . . . . . C44 C 0.3148(3) 0.7952(4) 0.8202(5) 0.0482 1.0000 Uani . . . . . . C45 C 0.2828(4) 0.7550(6) 0.7873(5) 0.0586 1.0000 Uani . . . . . . C46 C 0.2341(4) 0.7518(6) 0.7902(5) 0.0555 1.0000 Uani . . . . . . N47 N 0.3648(3) 0.7997(4) 0.8181(4) 0.0483 1.0000 Uani . . . . . . C48 C 0.3889(3) 0.7555(4) 0.8103(3) 0.0344 1.0000 Uani . . . . . . C49 C 0.4412(3) 0.7632(4) 0.8115(4) 0.0357 1.0000 Uani . . . . . . N50 N 0.4576(3) 0.8187(4) 0.8185(3) 0.0401 1.0000 Uani . . . . . . C51 C 0.5052(3) 0.8285(5) 0.8196(4) 0.0428 1.0000 Uani . . . . . . C52 C 0.5369(3) 0.7839(5) 0.8158(4) 0.0428 1.0000 Uani . . . . . . C53 C 0.5202(3) 0.7259(5) 0.8106(3) 0.0394 1.0000 Uani . . . . . . C54 C 0.4715(3) 0.7152(4) 0.8077(3) 0.0353 1.0000 Uani . . . . . . N55 N 0.4122(4) 0.9234(5) 0.8960(6) 0.0642 1.0000 Uani . . . . . . C56 C 0.4215(5) 0.9106(7) 0.9444(8) 0.0761 1.0000 Uani . . . . . . C57 C 0.4301(6) 0.9512(7) 0.9862(8) 0.0865 1.0000 Uani . . . . . . C58 C 0.4246(6) 1.0112(7) 0.9689(9) 0.0836 1.0000 Uani . . . . . . C59 C 0.4145(6) 1.0258(6) 0.9194(8) 0.0835 1.0000 Uani . . . . . . C60 C 0.4059(4) 0.9813(5) 0.8798(6) 0.0621 1.0000 Uani . . . . . . C61 C 0.3945(5) 0.9936(5) 0.8255(7) 0.0666 1.0000 Uani . . . . . . N62 N 0.3885(3) 0.9510(4) 0.7943(5) 0.0585 1.0000 Uani . . . . . . C63 C 0.3746(4) 0.9574(5) 0.7391(7) 0.0648 1.0000 Uani . . . . . . C64 C 0.3603(6) 1.0092(5) 0.7126(7) 0.0738 1.0000 Uani . . . . . . C65 C 0.3471(6) 1.0095(5) 0.6565(8) 0.0777 1.0000 Uani . . . . . . C66 C 0.3490(4) 0.9602(4) 0.6273(6) 0.0625 1.0000 Uani . . . . . . C67 C 0.3660(8) 0.9090(6) 0.6575(9) 0.1070 1.0000 Uani . . . . . . C68 C 0.3787(7) 0.9082(5) 0.7094(7) 0.0822 1.0000 Uani . . . . . . C69 C 0.3374(3) 0.9543(4) 0.5728(5) 0.0476 1.0000 Uani . . . . . . N70 N 0.3229(4) 0.9993(5) 0.5416(7) 0.0839 1.0000 Uani . . . . . . C71 C 0.3104(4) 0.9876(5) 0.4860(5) 0.0533 1.0000 Uani . . . . . . C72 C 0.2968(4) 1.0328(5) 0.4496(6) 0.0597 1.0000 Uani . . . . . . C73 C 0.2835(4) 1.0191(6) 0.3984(6) 0.0628 1.0000 Uani . . . . . . C74 C 0.2860(4) 0.9588(6) 0.3805(6) 0.0624 1.0000 Uani . . . . . . C75 C 0.2994(5) 0.9196(5) 0.4175(6) 0.0588 1.0000 Uani . . . . . . N76 N 0.3136(3) 0.9313(4) 0.4712(4) 0.0522 1.0000 Uani . . . . . . N77 N 0.3993(3) 0.8268(4) 0.5471(4) 0.0443 1.0000 Uani . . . . . . C78 C 0.4469(4) 0.8354(5) 0.5467(5) 0.0527 1.0000 Uani . . . . . . C79 C 0.4817(3) 0.7927(5) 0.5557(4) 0.0474 1.0000 Uani . . . . . . C80 C 0.4695(3) 0.7360(5) 0.5648(4) 0.0426 1.0000 Uani . . . . . . C81 C 0.4194(3) 0.7252(4) 0.5656(4) 0.0364 1.0000 Uani . . . . . . C82 C 0.3869(3) 0.7714(4) 0.5581(3) 0.0376 1.0000 Uani . . . . . . C83 C 0.3354(3) 0.7628(4) 0.5592(3) 0.0325 1.0000 Uani . . . . . . N84 N 0.3071(3) 0.8074(3) 0.5510(3) 0.0390 1.0000 Uani . . . . . . C85 C 0.2574(3) 0.8027(4) 0.5552(4) 0.0353 1.0000 Uani . . . . . . C86 C 0.2424(3) 0.7624(4) 0.5863(4) 0.0374 1.0000 Uani . . . . . . C87 C 0.1936(3) 0.7610(4) 0.5897(3) 0.0349 1.0000 Uani . . . . . . C88 C 0.1594(3) 0.8006(4) 0.5599(3) 0.0329 1.0000 Uani . . . . . . C89 C 0.1755(3) 0.8433(4) 0.5301(4) 0.0404 1.0000 Uani . . . . . . C90 C 0.2242(3) 0.8442(4) 0.5277(4) 0.0391 1.0000 Uani . . . . . . N91 N 0.1086(3) 0.7987(4) 0.5581(3) 0.0368 1.0000 Uani . . . . . . C92 C 0.0889(3) 0.7522(4) 0.5670(4) 0.0372 1.0000 Uani . . . . . . Cl93 Cl 0.14816(12) 0.15395(14) 0.82336(12) 0.0708(7) 1.0000 Uiso G . . . . . O94 O 0.1414(3) 0.21617(14) 0.8194(3) 0.0708(7) 1.0000 Uiso G . . . . . O95 O 0.10703(19) 0.1279(3) 0.8376(3) 0.0708(7) 1.0000 Uiso G . . . . . O96 O 0.1527(3) 0.1305(3) 0.77489(16) 0.0708(7) 1.0000 Uiso G . . . . . O97 O 0.19234(18) 0.1419(3) 0.8634(2) 0.0708(7) 1.0000 Uiso G . . . . . Cl103 Cl 0.1793(4) 0.6631(5) 0.9426(4) 0.208(4) 1.0000 Uiso G . . . . . O104 O 0.1687(8) 0.7245(5) 0.9332(8) 0.208(4) 1.0000 Uiso G . . . . . O105 O 0.1324(5) 0.6312(9) 0.9321(8) 0.208(4) 1.0000 Uiso G . . . . . O106 O 0.2083(7) 0.6423(9) 0.9075(7) 0.208(4) 1.0000 Uiso G . . . . . O107 O 0.2059(7) 0.6544(9) 0.9962(4) 0.208(4) 1.0000 Uiso G . . . . . Cl108 Cl -0.10064(16) 0.84147(18) 0.41455(15) 0.0933(10) 1.0 Uiso G . . . . . O109 O -0.1317(3) 0.8567(4) 0.3654(2) 0.0933(10) 1.0000 Uiso G . . . . . O110 O -0.0546(2) 0.8729(4) 0.4224(3) 0.0933(10) 1.0000 Uiso G . . . . . O111 O -0.0904(3) 0.7799(2) 0.4164(3) 0.0933(10) 1.0000 Uiso G . . . . . O112 O -0.1241(3) 0.8563(4) 0.4551(3) 0.0933(10) 1.0000 Uiso G . . . . . H113 H 0.1562 0.7034 0.8117 0.0487 1.0000 Uiso . . . . . . H114 H 0.3716 0.7150 0.8027 0.0496 1.0000 Uiso . . . . . . H115 H 0.1098 0.7162 0.5789 0.0490 1.0000 Uiso . . . . . . H116 H 0.1671 0.8580 0.9648 0.0609 1.0000 Uiso . . . . . . H117 H 0.0895 0.8548 0.6484 0.0574 1.0000 Uiso . . . . . . H118 H -0.0130 0.6712 0.8096 0.0547 1.0000 Uiso . . . . . . H119 H 0.3234 0.7232 0.5677 0.0406 1.0000 Uiso . . . . . . H121 H 0.2671 0.7347 0.6073 0.0460 1.0000 Uiso . . . . . . H122 H 0.4099 0.6848 0.5724 0.0460 1.0000 Uiso . . . . . . H123 H -0.1018 0.7573 0.5419 0.0630 1.0000 Uiso . . . . . . H124 H 0.2361 0.8743 0.5058 0.0493 1.0000 Uiso . . . . . . H125 H 0.1164 0.8507 0.7423 0.0592 1.0000 Uiso . . . . . . H126 H 0.0729 0.6585 0.8093 0.0505 1.0000 Uiso . . . . . . H127 H 0.0289 0.6635 0.5785 0.0606 1.0000 Uiso . . . . . . H128 H 0.0882 1.0266 0.5750 0.0512 1.0000 Uiso . . . . . . H129 H 0.1823 0.7335 0.6137 0.0490 1.0000 Uiso . . . . . . H130 H -0.0437 0.7688 0.8126 0.0660 1.0000 Uiso . . . . . . H131 H 0.1519 0.8717 0.5111 0.0560 1.0000 Uiso . . . . . . H132 H 0.0112 0.8500 0.8270 0.0457 1.0000 Uiso . . . . . . H133 H 0.4944 0.7046 0.5694 0.0521 1.0000 Uiso . . . . . . H134 H 0.1746 1.0555 0.9152 0.0569 1.0000 Uiso . . . . . . H135 H 0.0697 1.0711 0.4873 0.0701 1.0000 Uiso . . . . . . H136 H -0.0593 0.6668 0.5679 0.0583 1.0000 Uiso . . . . . . H137 H 0.0983 1.0335 0.6493 0.0568 1.0000 Uiso . . . . . . H138 H 0.1953 1.0303 1.0066 0.0701 1.0000 Uiso . . . . . . H139 H 0.3020 0.8770 0.4081 0.0705 1.0000 Uiso . . . . . . H140 H -0.0551 0.8422 0.5367 0.0600 1.0000 Uiso . . . . . . H141 H 0.2967 1.0766 0.4592 0.0858 1.0000 Uiso . . . . . . H142 H 0.4217 0.8670 0.9574 0.0828 1.0000 Uiso . . . . . . H143 H 0.5165 0.8008 0.5557 0.0591 1.0000 Uiso . . . . . . H144 H 0.1896 0.9291 1.0308 0.0637 1.0000 Uiso . . . . . . H145 H 0.0226 0.9646 0.3576 0.0730 1.0000 Uiso . . . . . . H146 H 0.4589 0.8776 0.5433 0.0738 1.0000 Uiso . . . . . . H148 H 0.3886 1.0342 0.8098 0.0924 1.0000 Uiso . . . . . . H149 H 0.2772 0.9491 0.3432 0.0741 1.0000 Uiso . . . . . . H151 H 0.0297 0.8817 0.4142 0.0700 1.0000 Uiso . . . . . . H152 H 0.4386 0.9440 1.0206 0.1133 1.0000 Uiso . . . . . . H153 H 0.0392 1.0616 0.3940 0.0804 1.0000 Uiso . . . . . . H154 H 0.1201 1.0341 0.7424 0.0542 1.0000 Uiso . . . . . . H155 H 0.4149 1.0684 0.9104 0.1149 1.0000 Uiso . . . . . . H156 H 0.2730 1.0514 0.3720 0.0797 1.0000 Uiso . . . . . . H157 H 0.4273 1.0418 0.9961 0.1061 1.0000 Uiso . . . . . . H158 H 0.2111 0.7187 0.7711 0.0600 1.0000 Uiso . . . . . . H159 H 0.2934 0.7256 0.7626 0.0600 1.0000 Uiso . . . . . . H160 H 0.3179 0.8653 0.8646 0.0600 1.0000 Uiso . . . . . . H161 H 0.2355 0.8584 0.8732 0.0600 1.0000 Uiso . . . . . . H162 H 0.4576 0.6752 0.8031 0.0453 1.0000 Uiso . . . . . . H163 H 0.5437 0.6924 0.8090 0.0505 1.0000 Uiso . . . . . . H164 H 0.5725 0.7917 0.8166 0.0518 1.0000 Uiso . . . . . . H165 H 0.5182 0.8712 0.8234 0.0587 1.0000 Uiso . . . . . . H147 H 0.3360 1.0461 0.6392 0.1020 1.0000 Uiso . . . . . . H120 H 0.3550 1.0446 0.7328 0.0983 1.0000 Uiso . . . . . . H166 H 0.3916 0.8714 0.7286 0.0879 1.0000 Uiso . . . . . . H150 H 0.3686 0.8733 0.6379 0.1467 1.0000 Uiso . . . . . . O167 O 0.9649(4) 0.4679(4) 0.1311(3) 0.062(2) 1.0000 Uiso . . . . . . O168 O 0.7083(9) 0.5121(11) 0.1129(9) 0.169(8) 1.0000 Uiso . . . . . . O169 O 0.7276(10) 0.4157(11) 0.2029(9) 0.172(8) 1.0000 Uiso . . . . . . O170 O 0.2344(10) 0.1187(12) 0.1842(9) 0.175(9) 1.0000 Uiso . . . . . . Cl98 Cl 0.13263(15) 0.66377(17) 0.69166(14) 0.0814(9) 1.0000 Uiso G . . . . . O99 O 0.1250(4) 0.72619(17) 0.6902(3) 0.0814(9) 1.0000 Uiso G . . . . . O100 O 0.0915(3) 0.6350(3) 0.7066(3) 0.0814(9) 1.0000 Uiso G . . . . . O101 O 0.1361(4) 0.6442(3) 0.6409(2) 0.0814(9) 1.0000 Uiso G . . . . . O102 O 0.1640 0.6448 0.7389 0.0500 1.0000 Uiso . . . . . . 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 0.0324(6) 0.0476(7) 0.0389(6) 0.0081(5) 0.0093(4) 0.0050(4) Cu2 0.0258(5) 0.0360(5) 0.0475(6) -0.0050(4) 0.0153(4) 0.0015(4) Cu3 0.0292(6) 0.0387(6) 0.1055(12) -0.0231(7) 0.0242(7) -0.0005(5) Cu4 0.0334(6) 0.0373(7) 0.0905(11) 0.0227(6) 0.0106(6) -0.0001(5) N5 0.026(4) 0.067(5) 0.031(4) 0.008(3) 0.007(3) 0.003(3) C6 0.023(4) 0.069(7) 0.048(5) 0.011(5) 0.007(4) 0.010(4) C7 0.030(5) 0.085(8) 0.043(5) 0.001(5) 0.004(4) -0.005(5) C8 0.034(5) 0.088(9) 0.046(5) 0.006(5) 0.016(4) -0.013(5) C9 0.033(5) 0.067(6) 0.040(5) 0.012(4) 0.015(4) -0.008(4) C10 0.033(5) 0.058(6) 0.031(4) 0.004(4) 0.007(3) -0.003(4) N11 0.029(4) 0.059(5) 0.039(4) 0.013(3) 0.011(3) 0.013(3) C12 0.041(6) 0.068(7) 0.049(6) 0.008(5) 0.005(4) 0.007(5) C13 0.047(6) 0.104(11) 0.035(5) 0.019(6) 0.010(4) 0.010(6) C14 0.032(5) 0.079(9) 0.093(10) 0.032(7) 0.018(6) 0.015(5) C15 0.058(7) 0.061(7) 0.049(6) 0.025(5) 0.012(5) 0.003(5) C16 0.026(4) 0.055(6) 0.050(5) 0.017(4) 0.011(4) -0.004(4) C17 0.035(5) 0.050(5) 0.039(5) 0.012(4) 0.010(4) -0.003(4) N18 0.017(3) 0.053(4) 0.041(4) 0.007(3) 0.008(3) 0.005(3) C19 0.020(3) 0.035(4) 0.046(5) 0.010(3) 0.012(3) 0.001(3) C20 0.059(7) 0.030(4) 0.058(6) 0.010(4) 0.007(5) -0.004(4) C21 0.042(5) 0.034(4) 0.053(6) 0.002(4) 0.012(4) -0.002(4) C22 0.019(3) 0.042(5) 0.045(5) -0.003(4) 0.009(3) -0.001(3) C23 0.050(6) 0.041(5) 0.042(5) 0.006(4) 0.020(4) 0.004(4) C24 0.056(6) 0.037(5) 0.044(5) 0.002(4) 0.002(4) -0.011(4) N25 0.022(3) 0.028(3) 0.054(4) -0.003(3) 0.017(3) 0.002(2) C26 0.030(4) 0.045(5) 0.045(5) -0.007(4) 0.017(4) -0.004(3) C27 0.035(4) 0.040(4) 0.047(5) -0.005(4) 0.021(4) 0.001(3) C28 0.040(5) 0.051(6) 0.058(6) -0.004(4) 0.027(5) -0.002(4) C29 0.043(6) 0.071(7) 0.051(6) -0.022(5) 0.023(5) -0.007(5) C30 0.039(5) 0.073(7) 0.040(5) -0.002(5) 0.012(4) -0.004(5) C31 0.033(5) 0.060(6) 0.048(5) -0.001(4) 0.024(4) -0.010(4) N32 0.024(3) 0.046(4) 0.044(4) -0.010(3) 0.014(3) -0.005(3) N33 0.029(3) 0.042(4) 0.034(3) -0.001(3) 0.014(3) -0.004(3) C34 0.029(4) 0.050(5) 0.052(5) -0.003(4) 0.018(4) 0.001(4) C35 0.020(4) 0.077(7) 0.046(5) 0.006(5) 0.016(4) -0.002(4) C36 0.030(4) 0.062(6) 0.042(5) -0.008(4) 0.012(4) -0.017(4) C37 0.043(5) 0.051(5) 0.038(5) -0.008(4) 0.015(4) -0.014(4) C38 0.026(4) 0.043(5) 0.034(4) 0.000(3) 0.013(3) -0.003(3) C39 0.026(4) 0.040(4) 0.044(5) 0.001(4) 0.015(3) 0.001(3) N40 0.016(3) 0.045(4) 0.053(4) 0.003(3) 0.013(3) 0.005(3) C41 0.018(4) 0.040(5) 0.069(6) -0.006(4) 0.019(4) 0.005(3) C42 0.053(9) 0.095(13) 0.49(5) -0.17(2) 0.13(2) -0.034(9) C43 0.076(12) 0.133(18) 0.60(7) -0.25(3) 0.18(3) -0.066(12) C44 0.017(4) 0.031(4) 0.099(8) -0.007(5) 0.018(4) 0.003(3) C45 0.029(5) 0.063(7) 0.082(8) -0.001(6) 0.010(5) 0.006(4) C46 0.041(6) 0.064(7) 0.064(7) -0.007(5) 0.019(5) -0.005(5) N47 0.027(4) 0.040(4) 0.085(6) -0.002(4) 0.026(4) 0.000(3) C48 0.025(4) 0.041(5) 0.039(4) -0.002(3) 0.012(3) 0.005(3) C49 0.015(3) 0.045(5) 0.050(5) -0.006(4) 0.014(3) 0.005(3) N50 0.021(3) 0.041(4) 0.059(5) -0.012(3) 0.012(3) 0.001(3) C51 0.021(4) 0.052(5) 0.057(5) -0.011(4) 0.011(4) -0.002(3) C52 0.022(4) 0.072(7) 0.037(4) -0.006(4) 0.011(3) 0.012(4) C53 0.029(4) 0.056(6) 0.036(4) 0.003(4) 0.014(3) 0.016(4) C54 0.024(4) 0.046(5) 0.038(4) -0.003(3) 0.012(3) 0.013(3) N55 0.032(5) 0.062(6) 0.106(9) -0.031(6) 0.032(5) -0.009(4) C56 0.042(7) 0.065(8) 0.121(13) -0.036(8) 0.020(7) 0.002(5) C57 0.055(8) 0.061(8) 0.154(15) -0.048(9) 0.045(9) -0.007(6) C58 0.058(8) 0.065(8) 0.143(16) -0.054(10) 0.055(9) -0.020(6) C59 0.068(9) 0.066(8) 0.139(15) -0.058(9) 0.069(10) -0.029(7) C60 0.032(5) 0.042(5) 0.125(12) -0.035(6) 0.044(6) -0.010(4) C61 0.043(6) 0.052(7) 0.114(12) -0.032(7) 0.038(7) -0.011(5) N62 0.022(4) 0.033(4) 0.126(9) -0.024(5) 0.028(5) -0.004(3) C63 0.031(5) 0.031(5) 0.131(12) -0.015(6) 0.016(6) 0.007(4) C64 0.074(9) 0.036(6) 0.111(12) -0.013(6) 0.021(8) 0.016(6) C65 0.075(10) 0.034(6) 0.125(13) 0.007(7) 0.027(9) 0.018(6) C66 0.035(5) 0.026(5) 0.122(11) 0.001(5) 0.011(6) 0.003(4) C67 0.132(17) 0.031(6) 0.150(18) 0.027(8) 0.019(13) 0.045(8) C68 0.111(13) 0.022(5) 0.094(11) -0.005(5) -0.014(9) 0.027(6) C69 0.027(4) 0.021(4) 0.089(8) 0.008(4) 0.001(4) 0.008(3) N70 0.029(5) 0.052(6) 0.171(14) 0.015(7) 0.026(7) 0.004(4) C71 0.027(5) 0.047(6) 0.084(8) -0.007(5) 0.009(5) -0.008(4) C72 0.031(5) 0.046(6) 0.098(10) 0.005(6) 0.006(5) 0.003(4) C73 0.038(6) 0.055(7) 0.099(10) 0.028(6) 0.023(6) 0.007(5) C74 0.028(5) 0.064(7) 0.092(9) 0.012(6) 0.009(5) 0.003(4) C75 0.056(7) 0.040(5) 0.086(9) 0.014(5) 0.027(6) 0.007(5) N76 0.026(4) 0.042(5) 0.086(7) 0.016(4) 0.010(4) 0.001(3) N77 0.023(4) 0.044(4) 0.065(5) 0.015(4) 0.010(3) 0.002(3) C78 0.028(5) 0.059(7) 0.070(7) 0.024(5) 0.010(4) -0.011(4) C79 0.020(4) 0.080(7) 0.043(5) 0.015(5) 0.009(3) -0.004(4) C80 0.027(4) 0.065(6) 0.038(4) 0.000(4) 0.011(3) 0.007(4) C81 0.026(4) 0.045(5) 0.041(4) -0.002(4) 0.013(3) 0.000(3) C82 0.021(4) 0.057(6) 0.036(4) 0.013(4) 0.008(3) 0.001(3) C83 0.026(4) 0.037(4) 0.035(4) 0.004(3) 0.008(3) 0.000(3) N84 0.018(3) 0.042(4) 0.055(5) 0.012(3) 0.006(3) -0.006(3) C85 0.021(4) 0.039(4) 0.047(5) 0.009(4) 0.011(3) -0.002(3) C86 0.021(4) 0.051(5) 0.042(5) 0.013(4) 0.011(3) 0.001(3) C87 0.022(4) 0.049(5) 0.036(4) 0.011(4) 0.011(3) -0.002(3) C88 0.020(3) 0.043(5) 0.036(4) 0.012(3) 0.008(3) 0.000(3) C89 0.032(4) 0.035(4) 0.056(5) 0.009(4) 0.015(4) 0.005(3) C90 0.023(4) 0.043(5) 0.051(5) 0.018(4) 0.007(3) -0.001(3) N91 0.022(3) 0.056(5) 0.034(4) 0.012(3) 0.009(3) 0.007(3) C92 0.022(4) 0.052(5) 0.041(4) 0.012(4) 0.015(3) 0.007(3) 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 Cu1 . N5 . 2.045(9) yes Cu1 . C10 . 2.844(10) yes Cu1 . N11 . 2.050(8) yes Cu1 . C16 . 2.830(10) yes Cu1 . C17 . 2.810(10) yes Cu1 . N18 . 2.044(8) yes Cu1 . N91 . 2.090(8) yes Cu1 . C92 . 2.816(9) yes Cu2 . N25 . 2.041(7) yes Cu2 . C26 . 2.814(10) yes Cu2 . C27 . 2.815(9) yes Cu2 . N32 . 2.017(8) yes Cu2 . N33 . 2.010(7) yes Cu2 . C38 . 2.796(9) yes Cu2 . C39 . 2.820(9) yes Cu2 . N40 . 2.035(7) yes Cu3 . N47 . 2.017(8) yes Cu3 . C48 . 2.769(9) yes Cu3 . C49 . 2.810(9) yes Cu3 . N50 . 2.023(7) yes Cu3 . N55 . 2.016(11) yes Cu3 . C60 . 2.781(10) yes Cu3 . C61 . 2.783(13) yes Cu3 . N62 . 2.052(11) yes Cu4 . C69 . 2.016(11) yes Cu4 . N70 . 2.795(12) yes Cu4 . C71 . 2.798(12) yes Cu4 . N76 . 2.010(10) yes Cu4 . N77 . 2.013(8) yes Cu4 . C82 . 2.814(10) yes Cu4 . C83 . 2.788(9) yes Cu4 . N84 . 2.029(7) yes N5 . C6 . 1.373(11) yes N5 . C10 . 1.330(14) yes C6 . C7 . 1.365(17) yes C6 . H140 . 1.036 no C7 . C8 . 1.316(19) yes C7 . H123 . 1.041 no C8 . C9 . 1.411(14) yes C8 . H136 . 1.037 no C9 . C10 . 1.387(14) yes C9 . H127 . 0.991 no C10 . C92 . 1.499(12) yes N11 . C12 . 1.332(14) yes N11 . C16 . 1.345(14) yes C12 . C13 . 1.395(18) yes C12 . H151 . 1.063 no C13 . C14 . 1.39(2) yes C13 . H145 . 1.033 no C14 . C15 . 1.39(2) yes C14 . H153 . 1.005 no C15 . C16 . 1.402(14) yes C15 . H135 . 1.002 no C16 . C17 . 1.457(14) yes C17 . N18 . 1.300(12) yes C17 . H128 . 1.003 no N18 . C19 . 1.426(12) yes C19 . C20 . 1.360(14) yes C19 . C24 . 1.436(13) yes C20 . C21 . 1.354(16) yes C20 . H137 . 1.016 no C21 . C22 . 1.409(13) yes C21 . H154 . 1.027 no C22 . C23 . 1.390(14) yes C22 . N25 . 1.438(12) yes C23 . C24 . 1.347(15) yes C23 . H125 . 1.047 no C24 . H117 . 0.990 no N25 . C26 . 1.298(12) yes C26 . C27 . 1.456(14) yes C27 . C28 . 1.416(15) yes C27 . N32 . 1.385(12) yes C28 . C29 . 1.404(17) yes C28 . H134 . 0.991 no C29 . C30 . 1.381(18) yes C29 . H138 . 1.009 no C30 . C31 . 1.405(16) yes C30 . H144 . 0.973 no C31 . N32 . 1.291(13) yes C31 . H116 . 0.996 no N33 . C34 . 1.363(11) yes N33 . C38 . 1.345(12) yes C34 . C35 . 1.395(14) yes C34 . H132 . 1.015 no C35 . C36 . 1.394(17) yes C35 . H130 . 0.988 no C36 . C37 . 1.389(14) yes C36 . H118 . 1.029 no C37 . C38 . 1.417(13) yes C37 . H126 . 1.009 no C38 . C39 . 1.470(11) yes C39 . N40 . 1.308(12) yes C39 . H113 . 1.025 no N40 . C41 . 1.441(9) yes C41 . C42 . 1.28(2) yes C41 . C46 . 1.438(15) yes C42 . C43 . 1.43(2) yes C42 . H161 . 1.025 no C43 . C44 . 1.257(16) yes C43 . H160 . 1.073 no C44 . C45 . 1.428(16) yes C44 . N47 . 1.427(11) yes C45 . C46 . 1.396(15) yes C45 . H159 . 1.036 no C46 . H158 . 1.045 no N47 . C48 . 1.264(12) yes C48 . C49 . 1.476(11) yes C48 . H114 . 1.044 no C49 . N50 . 1.348(12) yes C49 . C54 . 1.412(11) yes N50 . C51 . 1.355(11) yes C51 . C52 . 1.378(13) yes C51 . H165 . 1.041 no C52 . C53 . 1.404(16) yes C52 . H164 . 1.013 no C53 . C54 . 1.377(12) yes C53 . H163 . 1.022 no C54 . H162 . 0.992 no N55 . C56 . 1.28(2) yes N55 . C60 . 1.394(17) yes C56 . C57 . 1.42(2) yes C56 . H142 . 1.055 no C57 . C58 . 1.45(3) yes C57 . H152 . 0.903 no C58 . C59 . 1.32(3) yes C58 . H157 . 0.995 no C59 . C60 . 1.443(18) yes C59 . H155 . 1.005 no C60 . C61 . 1.43(2) yes C61 . N62 . 1.265(15) yes C61 . H148 . 1.015 no N62 . C63 . 1.43(2) yes C63 . C64 . 1.39(2) yes C63 . C68 . 1.395(17) yes C64 . C65 . 1.44(2) yes C64 . H120 . 1.003 no C65 . C66 . 1.377(19) yes C65 . H147 . 0.972 no C66 . C67 . 1.435(18) yes C66 . C69 . 1.410(19) yes C67 . C68 . 1.34(3) yes C67 . H150 . 0.980 no C68 . H166 . 1.006 no C69 . N70 . 1.323(16) yes N70 . C71 . 1.46(2) yes C71 . C72 . 1.405(18) yes C71 . N76 . 1.358(14) yes C72 . C73 . 1.35(2) yes C72 . H141 . 1.036 no C73 . C74 . 1.469(19) yes C73 . H156 . 1.012 no C74 . C75 . 1.316(18) yes C74 . H149 . 0.986 no C75 . N76 . 1.409(18) yes C75 . H139 . 1.016 no N77 . C78 . 1.357(12) yes N77 . C82 . 1.366(12) yes C78 . C79 . 1.365(16) yes C78 . H146 . 1.035 no C79 . C80 . 1.379(16) yes C79 . H143 . 0.996 no C80 . C81 . 1.439(12) yes C80 . H133 . 0.993 no C81 . C82 . 1.379(13) yes C81 . H122 . 0.991 no C82 . C83 . 1.473(11) yes C83 . N84 . 1.282(12) yes C83 . H119 . 1.011 no N84 . C85 . 1.436(10) yes C85 . C86 . 1.371(11) yes C85 . C90 . 1.408(12) yes C86 . C87 . 1.400(10) yes C86 . H121 . 1.003 no C87 . C88 . 1.416(12) yes C87 . H129 . 1.000 no C88 . C89 . 1.401(12) yes C88 . N91 . 1.421(10) yes C89 . C90 . 1.390(12) yes C89 . H131 . 0.980 no C90 . H124 . 1.009 no N91 . C92 . 1.248(12) yes C92 . H115 . 1.018 no Cl93 . O94 . 1.43779(10) yes Cl93 . O95 . 1.43314(8) yes Cl93 . O96 . 1.42780(8) yes Cl93 . O97 . 1.45398(8) yes Cl103 . O104 . 1.44593(10) yes Cl103 . O105 . 1.47674(9) yes Cl103 . O106 . 1.45873(7) yes Cl103 . O107 . 1.45217(9) yes Cl108 . O109 . 1.42676(8) yes Cl108 . O110 . 1.45309(9) yes Cl108 . O111 . 1.43807(10) yes Cl108 . O112 . 1.43264(7) yes Cl98 . O99 . 1.44474(10) yes Cl98 . O100 . 1.46822(8) yes Cl98 . O101 . 1.44598(9) yes Cl98 . O102 . 1.415(4) yes