# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email roberto.dellapergola@unimib.it _publ_contact_author_name 'DellaPergola, Roberto' loop_ _publ_author_name R.D.Pergola M.Bruschi A.Sironi D.Strumolo M.Manassero C.Manassero S.Fedi P.Zanello data_compound_{[Cu(dppe)4]2}3.2THF _database_code_depnum_ccdc_archive 'CCDC 804302' #TrackingRef 'cufedimers.cif' _audit_creation_date 09-02-07 _audit_creation_method 'from The Personal SDP version 2.1.1' _chemical_formula_sum 'C164 H136 Cu4 Fe8 O26 P10' _chemical_formula_weight 3533.43 _computing_data_collection 'APEX II (Bruker)' _computing_cell_refinement 'APEX II (Bruker)' _computing_data_reduction 'SAINT (Bruker)' _computing_structure_solution ; SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP ; _computing_structure_refinement ; Full-matrix least-squares (The Personal SDP, 1991) ; _cell_length_a 12.2567(7) _cell_length_b 17.5161(10) _cell_length_c 19.6579(11) _cell_angle_alpha 97.503(1) _cell_angle_beta 106.886(2) _cell_angle_gamma 99.215(1) _cell_volume 3915.6(4) _cell_formula_units_Z 1 _cell_measurement_temperature 150 _cell_measurement_reflns_used 8070 _cell_measurement_theta_min 3 _cell_measurement_theta_max 28 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -X,-Y,-Z _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.360 _exptl_crystal_size_min 0.270 _exptl_crystal_density_diffrn 1.498 _exptl_crystal_F_000 1802 _exptl_absorpt_coefficient_mu 1.419 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; SADABS ; _exptl_absorpt_correction_T_min 0.860 _exptl_absorpt_correction_T_max 1.000 _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'APEX II CCD area detector' _diffrn_measurement_device 'APEX II (Bruker)' _diffrn_measurement_method omega _diffrn_standards_number 294 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number_total 72908 _diffrn_reflns_number_independent 19990 _R_int 0.0271 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 28.00 _total_number_of_frames 3660 _time_per_frame_seconds 15 _frame_width_degrees 0.33 _detector_sample_distance_cm 6.00 _diffrn_reflns_reduction_process SAINT loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu 0 4 0.2630 1.2660 'International Tables Vol IV Table 2.2A' Fe 0 8 0.3010 0.8450 'International Tables Vol IV Table 2.2A' P 0 10 0.0900 0.0950 'International Tables Vol IV Table 2.2A' O 0 26 0.0080 0.0060 'International Tables Vol IV Table 2.2A' C 0 164 0.0020 0.0020 'International Tables Vol IV Table 2.2A' H 0 136 0.0000 0.0000 'International Tables Vol IV Table 2.2A' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol Cu1 0.05198(3) 0.16768(2) -0.36497(2) 1.00 0.02957(6) Uani Cu Cu2 0.27738(2) 0.28021(2) 0.23000(1) 1.00 0.02186(5) Uani Cu Fe1 0.30759(3) 0.20507(2) -0.25491(2) 1.00 0.03308(8) Uani Fe Fe2 0.23802(3) 0.31949(2) -0.20044(2) 1.00 0.02903(7) Uani Fe Fe3 0.10855(3) 0.17434(2) -0.22624(2) 1.00 0.03352(7) Uani Fe Fe4 0.20957(3) 0.29495(2) -0.34314(2) 1.00 0.03071(7) Uani Fe P1 -0.08784(6) 0.08648(4) -0.45485(3) 1.00 0.0299(1) Uani P P2 0.43392(5) 0.28165(4) 0.18945(3) 1.00 0.0234(1) Uani P P3 0.23037(6) 0.38058(4) 0.17117(3) 1.00 0.0252(1) Uani P P4 0.28497(6) 0.29673(4) 0.34869(3) 1.00 0.0266(1) Uani P P5 0.15499(6) 0.15961(4) 0.20801(3) 1.00 0.0241(1) Uani P O1 0.3521(2) 0.1077(2) -0.3714(1) 1.00 0.0854(6) Uani O O2 0.3773(2) 0.1058(1) -0.1490(1) 1.00 0.0795(6) Uani O O3 0.5390(2) 0.3065(1) -0.2083(1) 1.00 0.0700(6) Uani O O4 0.0675(2) 0.4034(1) -0.1650(1) 1.00 0.0622(5) Uani O O5 0.4040(2) 0.4632(1) -0.1899(1) 1.00 0.0526(5) Uani O O6 0.3478(2) 0.2984(1) -0.0533(1) 1.00 0.0562(5) Uani O O7 -0.1098(2) 0.2194(1) -0.2236(1) 1.00 0.0539(5) Uani O O8 0.0308(2) 0.0102(1) -0.3020(1) 1.00 0.0560(5) Uani O O9 0.1735(2) 0.1333(1) -0.0811(1) 1.00 0.0529(4) Uani O O10 0.1814(2) 0.1969(1) -0.48199(9) 1.00 0.0490(4) Uani O O11 0.0385(2) 0.3884(1) -0.3979(1) 1.00 0.0508(5) Uani O O12 0.4246(2) 0.3980(1) -0.3434(1) 1.00 0.0523(4) Uani O O631 0.3371(2) 0.6530(1) -0.0638(1) 1.00 0.0698(6) Uani O C 0.1573(2) 0.2395(1) -0.2823(1) 1.00 0.0313(5) Uani C C1 0.3270(3) 0.1441(2) -0.3266(2) 1.00 0.0541(8) Uani C C2 0.3446(3) 0.1446(2) -0.1897(2) 1.00 0.0513(6) Uani C C3 0.4464(3) 0.2693(2) -0.2264(2) 1.00 0.0476(7) Uani C C4 0.1299(2) 0.3702(2) -0.1821(1) 1.00 0.0403(6) Uani C C5 0.3399(2) 0.4060(2) -0.1962(1) 1.00 0.0372(6) Uani C C6 0.3037(2) 0.3052(2) -0.1116(1) 1.00 0.0379(6) Uani C C7 -0.0247(2) 0.2008(2) -0.2242(1) 1.00 0.0408(6) Uani C C8 0.0593(3) 0.0756(2) -0.2745(1) 1.00 0.0423(6) Uani C C9 0.1499(2) 0.1504(2) -0.1368(1) 1.00 0.0372(6) Uani C C10 0.1884(2) 0.2335(2) -0.4271(1) 1.00 0.0370(5) Uani C C11 0.1078(2) 0.3538(2) -0.3750(1) 1.00 0.0377(5) Uani C C12 0.3414(2) 0.3586(2) -0.3426(1) 1.00 0.0369(5) Uani C C13 -0.0531(2) -0.0065(2) -0.4868(1) 1.00 0.0325(6) Uani C C111 -0.2185(2) 0.0556(2) -0.4307(1) 1.00 0.0336(6) Uani C C112 -0.2475(3) 0.1103(2) -0.3840(2) 1.00 0.0447(7) Uani C C113 -0.3463(3) 0.0902(2) -0.3632(2) 1.00 0.0566(7) Uani C C114 -0.4153(3) 0.0161(2) -0.3885(2) 1.00 0.0575(7) Uani C C115 -0.3864(3) -0.0388(2) -0.4330(2) 1.00 0.0589(7) Uani C C116 -0.2881(3) -0.0194(2) -0.4539(2) 1.00 0.0491(7) Uani C C121 -0.1358(2) 0.1266(2) -0.5372(1) 1.00 0.0366(6) Uani C C122 -0.1041(3) 0.2042(2) -0.5365(2) 1.00 0.0555(7) Uani C C123 -0.1349(3) 0.2339(2) -0.6009(2) 1.00 0.0793(8) Uani C C124 -0.1947(3) 0.1847(3) -0.6641(2) 1.00 0.0887(8) Uani C C125 -0.2277(5) 0.1069(3) -0.6655(2) 1.00 0.1216(9) Uani C C126 -0.1983(4) 0.0779(2) -0.6026(2) 1.00 0.0937(8) Uani C C211 0.5801(2) 0.3341(1) 0.2453(1) 1.00 0.0248(5) Uani C C212 0.5924(2) 0.3909(2) 0.3047(1) 1.00 0.0370(6) Uani C C213 0.7018(3) 0.4370(2) 0.3442(2) 1.00 0.0451(7) Uani C C214 0.7978(3) 0.4252(2) 0.3258(2) 1.00 0.0484(7) Uani C C215 0.7869(2) 0.3686(2) 0.2675(2) 1.00 0.0515(7) Uani C C216 0.6771(2) 0.3232(2) 0.2266(1) 1.00 0.0376(5) Uani C C221 0.4535(2) 0.1896(1) 0.1462(1) 1.00 0.0279(5) Uani C C222 0.4276(2) 0.1687(2) 0.0715(1) 1.00 0.0412(6) Uani C C223 0.4313(3) 0.0941(2) 0.0407(2) 1.00 0.0520(7) Uani C C224 0.4596(2) 0.0394(2) 0.0829(2) 1.00 0.0485(6) Uani C C225 0.4882(3) 0.0592(2) 0.1566(2) 1.00 0.0528(7) Uani C C226 0.4841(3) 0.1344(2) 0.1882(1) 1.00 0.0434(6) Uani C C231 0.4035(2) 0.3421(2) 0.1186(1) 1.00 0.0310(5) Uani C C311 0.1151(2) 0.3590(1) 0.0836(1) 1.00 0.0257(5) Uani C C312 0.0966(2) 0.2871(2) 0.0388(1) 1.00 0.0352(5) Uani C C313 0.0127(2) 0.2693(2) -0.0290(1) 1.00 0.0429(6) Uani C C314 -0.0538(3) 0.3226(2) -0.0518(2) 1.00 0.0466(6) Uani C C315 -0.0385(3) 0.3931(2) -0.0075(2) 1.00 0.0507(8) Uani C C316 0.0470(2) 0.4123(2) 0.0609(1) 1.00 0.0394(6) Uani C C321 0.2052(2) 0.4689(1) 0.2187(1) 1.00 0.0280(5) Uani C C322 0.2702(2) 0.5441(2) 0.2263(1) 1.00 0.0384(6) Uani C C323 0.2459(3) 0.6086(2) 0.2636(2) 1.00 0.0457(7) Uani C C324 0.1586(3) 0.5992(2) 0.2939(2) 1.00 0.0486(7) Uani C C325 0.0930(3) 0.5247(2) 0.2868(2) 1.00 0.0457(6) Uani C C326 0.1172(2) 0.4608(2) 0.2501(1) 1.00 0.0382(6) Uani C C331 0.3617(2) 0.4136(2) 0.1465(1) 1.00 0.0319(5) Uani C C411 0.2600(2) 0.3848(2) 0.3971(1) 1.00 0.0355(5) Uani C C412 0.3394(3) 0.4553(2) 0.4082(2) 1.00 0.0490(7) Uani C C413 0.3247(3) 0.5244(2) 0.4438(2) 1.00 0.0671(8) Uani C C414 0.2293(4) 0.5243(2) 0.4677(2) 1.00 0.0772(8) Uani C C415 0.1506(3) 0.4551(2) 0.4574(2) 1.00 0.0693(7) Uani C C416 0.1662(3) 0.3857(2) 0.4229(2) 1.00 0.0518(6) Uani C C421 0.4104(2) 0.2754(1) 0.4154(1) 1.00 0.0280(5) Uani C C422 0.4944(2) 0.2473(2) 0.3925(1) 1.00 0.0443(6) Uani C C423 0.5901(3) 0.2295(2) 0.4419(2) 1.00 0.0593(7) Uani C C424 0.6004(3) 0.2419(2) 0.5141(2) 1.00 0.0585(7) Uani C C425 0.5167(3) 0.2698(2) 0.5378(2) 1.00 0.0552(7) Uani C C426 0.4219(2) 0.2868(2) 0.4881(1) 1.00 0.0415(6) Uani C C431 0.1663(2) 0.2174(2) 0.3471(1) 1.00 0.0363(5) Uani C C511 0.1698(2) 0.0681(1) 0.1590(1) 1.00 0.0290(4) Uani C C512 0.1999(3) 0.0055(2) 0.1910(2) 1.00 0.0500(7) Uani C C513 0.2071(3) -0.0628(2) 0.1490(2) 1.00 0.0628(7) Uani C C514 0.1845(3) -0.0691(2) 0.0762(2) 1.00 0.0626(7) Uani C C515 0.1548(3) -0.0069(2) 0.0439(2) 1.00 0.0581(7) Uani C C516 0.1489(3) 0.0609(2) 0.0850(2) 1.00 0.0452(6) Uani C C521 -0.0019(2) 0.1545(1) 0.1722(1) 1.00 0.0236(4) Uani C C522 -0.0424(2) 0.2221(2) 0.1565(1) 1.00 0.0313(5) Uani C C523 -0.1604(2) 0.2197(2) 0.1294(2) 1.00 0.0398(5) Uani C C524 -0.2397(2) 0.1503(2) 0.1179(1) 1.00 0.0396(5) Uani C C525 -0.2015(2) 0.0827(2) 0.1331(1) 1.00 0.0362(5) Uani C C526 -0.0823(2) 0.0846(1) 0.1601(1) 1.00 0.0299(4) Uani C C531 0.1724(2) 0.1420(2) 0.3003(1) 1.00 0.0357(5) Uani C C632 0.3572(3) 0.6714(2) 0.0115(2) 1.00 0.0646(7) Uani C C633 0.3652(4) 0.5940(2) 0.0387(2) 1.00 0.0823(9) Uani C C634 0.3146(4) 0.5308(2) -0.0288(2) 1.00 0.0899(9) Uani C C635 0.2685(3) 0.5749(2) -0.0884(2) 1.00 0.0697(8) Uani C H1 -0.1224 -0.0394 -0.5223 1.00 0.0369 Uiso H H2 -0.0280 -0.0367 -0.4492 1.00 0.0369 Uiso H H3 -0.1986 0.1626 -0.3660 1.00 0.0491 Uiso H H4 -0.3661 0.1285 -0.3309 1.00 0.0623 Uiso H H5 -0.4850 0.0025 -0.3749 1.00 0.0632 Uiso H H6 -0.4348 -0.0914 -0.4499 1.00 0.0648 Uiso H H7 -0.2680 -0.0587 -0.4851 1.00 0.0540 Uiso H H8 -0.0599 0.2398 -0.4912 1.00 0.0611 Uiso H H9 -0.1130 0.2899 -0.5999 1.00 0.0872 Uiso H H10 -0.2142 0.2050 -0.7087 1.00 0.0969 Uiso H H11 -0.2722 0.0717 -0.7109 1.00 0.1344 Uiso H H12 -0.2220 0.0219 -0.6042 1.00 0.1024 Uiso H H13 0.5247 0.3985 0.3188 1.00 0.0407 Uiso H H14 0.7098 0.4776 0.3850 1.00 0.0496 Uiso H H15 0.8740 0.4569 0.3540 1.00 0.0532 Uiso H H16 0.8554 0.3601 0.2547 1.00 0.0568 Uiso H H17 0.6692 0.2839 0.1849 1.00 0.0413 Uiso H H18 0.4068 0.2068 0.0410 1.00 0.0452 Uiso H H19 0.4138 0.0804 -0.0113 1.00 0.0573 Uiso H H20 0.4594 -0.0134 0.0606 1.00 0.0533 Uiso H H21 0.5112 0.0212 0.1867 1.00 0.0581 Uiso H H22 0.5030 0.1480 0.2403 1.00 0.0477 Uiso H H23 0.3436 0.3112 0.0755 1.00 0.0341 Uiso H H24 0.4741 0.3593 0.1069 1.00 0.0341 Uiso H H25 0.1426 0.2489 0.0550 1.00 0.0388 Uiso H H26 0.0011 0.2191 -0.0603 1.00 0.0472 Uiso H H27 -0.1119 0.3103 -0.0994 1.00 0.0513 Uiso H H28 -0.0870 0.4301 -0.0234 1.00 0.0557 Uiso H H29 0.0582 0.4626 0.0921 1.00 0.0433 Uiso H H30 0.3329 0.5515 0.2054 1.00 0.0422 Uiso H H31 0.2913 0.6608 0.2682 1.00 0.0503 Uiso H H32 0.1425 0.6446 0.3202 1.00 0.0535 Uiso H H33 0.0303 0.5178 0.3078 1.00 0.0504 Uiso H H34 0.0718 0.4087 0.2460 1.00 0.0421 Uiso H H35 0.4226 0.4452 0.1887 1.00 0.0351 Uiso H H36 0.3434 0.4448 0.1090 1.00 0.0351 Uiso H H37 0.4058 0.4559 0.3907 1.00 0.0539 Uiso H H38 0.3814 0.5729 0.4520 1.00 0.0742 Uiso H H39 0.2178 0.5729 0.4917 1.00 0.0851 Uiso H H40 0.0838 0.4549 0.4744 1.00 0.0763 Uiso H H41 0.1108 0.3371 0.4167 1.00 0.0570 Uiso H H42 0.4872 0.2396 0.3416 1.00 0.0488 Uiso H H43 0.6486 0.2087 0.4254 1.00 0.0652 Uiso H H44 0.6676 0.2308 0.5488 1.00 0.0644 Uiso H H45 0.5239 0.2775 0.5889 1.00 0.0607 Uiso H H46 0.3629 0.3070 0.5046 1.00 0.0457 Uiso H H47 0.0919 0.2317 0.3267 1.00 0.0400 Uiso H H48 0.1746 0.2088 0.3960 1.00 0.0400 Uiso H H49 0.2160 0.0091 0.2428 1.00 0.0550 Uiso H H50 0.2286 -0.1064 0.1719 1.00 0.0691 Uiso H H51 0.1894 -0.1170 0.0474 1.00 0.0689 Uiso H H52 0.1379 -0.0111 -0.0080 1.00 0.0639 Uiso H H53 0.1297 0.1048 0.0618 1.00 0.0498 Uiso H H54 0.0128 0.2713 0.1647 1.00 0.0344 Uiso H H55 -0.1875 0.2672 0.1184 1.00 0.0438 Uiso H H56 -0.3226 0.1490 0.0991 1.00 0.0436 Uiso H H57 -0.2574 0.0338 0.1250 1.00 0.0398 Uiso H H58 -0.0554 0.0369 0.1705 1.00 0.0328 Uiso H H59 0.2472 0.1281 0.3202 1.00 0.0392 Uiso H H60 0.1104 0.0993 0.2993 1.00 0.0392 Uiso H H61 0.2932 0.6921 0.0212 1.00 0.0707 Uiso H H62 0.4294 0.7099 0.0348 1.00 0.0707 Uiso H H63 0.3202 0.5873 0.0715 1.00 0.0907 Uiso H H64 0.4457 0.5925 0.0631 1.00 0.0907 Uiso H H65 0.2522 0.4921 -0.0243 1.00 0.0985 Uiso H H66 0.3743 0.5047 -0.0380 1.00 0.0985 Uiso H H67 0.2777 0.5511 -0.1332 1.00 0.0770 Uiso H H68 0.1868 0.5752 -0.0957 1.00 0.0770 Uiso H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Cu1 0.0324(2) 0.0296(2) 0.0199(1) -0.0053(1) 0.0041(1) 0.0051(1) Cu Cu2 0.0217(1) 0.0253(1) 0.0208(1) 0.0023(1) 0.0099(1) 0.0079(1) Cu Fe1 0.0392(2) 0.0309(2) 0.0293(2) 0.0012(2) 0.0142(1) 0.0061(2) Fe Fe2 0.0305(2) 0.0307(2) 0.0219(2) -0.0033(2) 0.0080(1) 0.0034(1) Fe Fe3 0.0348(2) 0.0385(2) 0.0213(2) -0.0082(2) 0.0075(1) 0.0078(2) Fe Fe4 0.0363(2) 0.0301(2) 0.0220(2) -0.0052(2) 0.0098(1) 0.0057(1) Fe P1 0.0316(4) 0.0312(4) 0.0204(3) 0.0003(3) 0.0012(3) 0.0067(3) P P2 0.0215(3) 0.0302(3) 0.0204(3) 0.0040(3) 0.0094(2) 0.0067(2) P P3 0.0229(3) 0.0259(3) 0.0284(3) 0.0025(3) 0.0097(2) 0.0101(3) P P4 0.0230(3) 0.0359(4) 0.0206(3) 0.0010(3) 0.0088(2) 0.0058(3) P P5 0.0223(3) 0.0266(3) 0.0227(3) 0.0009(3) 0.0061(2) 0.0091(2) P O1 0.090(2) 0.100(2) 0.059(1) 0.040(1) 0.018(1) -0.023(1) O O2 0.083(1) 0.092(1) 0.102(1) 0.048(1) 0.050(1) 0.068(1) O O3 0.042(1) 0.060(1) 0.100(2) -0.003(1) 0.020(1) 0.009(1) O O4 0.048(1) 0.070(1) 0.070(1) 0.020(1) 0.020(1) 0.007(1) O O5 0.056(1) 0.041(1) 0.052(1) -0.018(1) 0.0220(9) 0.0005(9) O O6 0.066(1) 0.066(1) 0.0243(9) -0.001(1) 0.0027(9) 0.0094(9) O O7 0.042(1) 0.068(1) 0.049(1) 0.002(1) 0.0169(9) 0.010(1) O O8 0.080(1) 0.034(1) 0.036(1) -0.019(1) 0.007(1) 0.0104(8) O O9 0.062(1) 0.067(1) 0.0310(9) 0.006(1) 0.0153(8) 0.0211(9) O O10 0.063(1) 0.050(1) 0.0281(9) -0.014(1) 0.0226(8) 0.0003(8) O O11 0.052(1) 0.048(1) 0.055(1) 0.0183(9) 0.0182(9) 0.008(1) O O12 0.050(1) 0.052(1) 0.053(1) -0.009(1) 0.0254(8) 0.0100(9) O O631 0.091(2) 0.070(1) 0.062(1) 0.031(1) 0.032(1) 0.026(1) O C 0.033(1) 0.032(1) 0.021(1) -0.008(1) 0.004(1) 0.005(1) C C1 0.051(2) 0.059(2) 0.042(2) 0.009(2) 0.006(1) -0.002(2) C C2 0.057(2) 0.053(2) 0.061(2) 0.019(1) 0.034(1) 0.024(1) C C3 0.047(2) 0.040(2) 0.053(2) 0.003(1) 0.015(1) 0.009(1) C C4 0.035(1) 0.044(2) 0.038(1) 0.003(1) 0.009(1) 0.007(1) C C5 0.038(1) 0.041(2) 0.028(1) -0.002(1) 0.012(1) -0.001(1) C C6 0.041(2) 0.037(2) 0.028(1) -0.005(1) 0.010(1) 0.002(1) C C7 0.040(2) 0.047(2) 0.029(1) -0.008(1) 0.009(1) 0.010(1) C C8 0.048(2) 0.044(2) 0.028(1) -0.012(1) 0.009(1) 0.015(1) C C9 0.036(1) 0.041(2) 0.031(1) -0.004(1) 0.011(1) 0.007(1) C C10 0.041(1) 0.037(1) 0.029(1) -0.009(1) 0.011(1) 0.010(1) C C11 0.044(1) 0.035(2) 0.033(1) -0.003(1) 0.018(1) 0.000(1) C C12 0.040(1) 0.038(2) 0.031(1) 0.000(1) 0.015(1) 0.007(1) C C13 0.031(1) 0.031(1) 0.027(1) -0.002(1) 0.001(1) 0.005(1) C C111 0.030(1) 0.039(1) 0.025(1) 0.001(1) 0.001(1) 0.009(1) C C112 0.041(2) 0.048(2) 0.047(2) 0.012(1) 0.012(1) 0.015(1) C C113 0.055(2) 0.067(2) 0.059(2) 0.021(2) 0.026(1) 0.019(2) C C114 0.039(2) 0.078(2) 0.059(2) 0.007(2) 0.018(1) 0.025(2) C C115 0.047(2) 0.065(2) 0.056(2) -0.011(2) 0.016(1) 0.010(2) C C116 0.045(2) 0.052(2) 0.041(2) -0.009(1) 0.012(1) 0.001(1) C C121 0.038(1) 0.048(2) 0.028(1) 0.014(1) 0.009(1) 0.015(1) C C122 0.033(2) 0.066(2) 0.061(2) 0.000(1) -0.001(1) 0.040(1) C C123 0.035(2) 0.100(2) 0.110(2) 0.006(2) 0.013(2) 0.078(1) C C124 0.081(2) 0.163(3) 0.057(2) 0.066(2) 0.034(2) 0.069(2) C C125 0.205(4) 0.127(3) 0.034(2) 0.097(3) 0.003(3) 0.021(2) C C126 0.155(4) 0.070(2) 0.032(2) 0.050(2) -0.018(2) 0.007(2) C C211 0.023(1) 0.027(1) 0.025(1) 0.002(1) 0.0071(9) 0.0106(9) C C212 0.035(1) 0.038(2) 0.033(1) 0.005(1) 0.008(1) 0.001(1) C C213 0.050(2) 0.036(2) 0.037(2) 0.000(1) 0.003(1) 0.001(1) C C214 0.040(2) 0.041(2) 0.051(2) -0.008(1) 0.001(1) 0.012(1) C C215 0.029(1) 0.062(2) 0.060(2) -0.002(1) 0.016(1) 0.010(2) C C216 0.028(1) 0.044(2) 0.038(1) 0.001(1) 0.013(1) 0.003(1) C C221 0.020(1) 0.033(1) 0.030(1) 0.001(1) 0.0111(9) 0.003(1) C C222 0.035(1) 0.054(2) 0.033(1) 0.019(1) 0.007(1) -0.002(1) C C223 0.040(2) 0.062(2) 0.044(2) 0.020(1) 0.004(1) -0.013(2) C C224 0.038(1) 0.039(2) 0.065(2) 0.001(1) 0.025(1) -0.012(1) C C225 0.069(2) 0.040(2) 0.067(2) 0.017(1) 0.042(1) 0.018(1) C C226 0.065(2) 0.033(1) 0.041(1) 0.013(1) 0.030(1) 0.008(1) C C231 0.027(1) 0.046(1) 0.026(1) 0.007(1) 0.0138(9) 0.017(1) C C311 0.023(1) 0.028(1) 0.026(1) 0.001(1) 0.0087(9) 0.010(1) C C312 0.033(1) 0.042(2) 0.033(1) 0.009(1) 0.013(1) 0.010(1) C C313 0.039(1) 0.050(2) 0.035(1) 0.000(1) 0.013(1) 0.000(1) C C314 0.037(2) 0.065(2) 0.031(1) 0.004(1) 0.004(1) 0.009(1) C C315 0.045(2) 0.056(2) 0.044(2) 0.013(1) 0.001(1) 0.016(1) C C316 0.037(1) 0.039(1) 0.039(1) 0.007(1) 0.005(1) 0.013(1) C C321 0.027(1) 0.027(1) 0.030(1) 0.006(1) 0.006(1) 0.009(1) C C322 0.037(1) 0.033(1) 0.044(1) 0.003(1) 0.013(1) 0.008(1) C C323 0.047(2) 0.028(1) 0.058(2) 0.001(1) 0.016(1) 0.004(1) C C324 0.056(2) 0.039(2) 0.051(2) 0.016(1) 0.016(1) 0.002(1) C C325 0.051(2) 0.043(2) 0.052(2) 0.015(1) 0.027(1) 0.008(1) C C326 0.039(1) 0.035(1) 0.046(1) 0.008(1) 0.019(1) 0.010(1) C C331 0.026(1) 0.037(1) 0.039(1) 0.004(1) 0.014(1) 0.020(1) C C411 0.039(1) 0.048(2) 0.021(1) 0.014(1) 0.010(1) 0.005(1) C C412 0.051(2) 0.042(2) 0.050(2) 0.010(1) 0.014(1) -0.001(1) C C413 0.085(2) 0.051(2) 0.057(2) 0.014(2) 0.016(2) -0.004(2) C C414 0.124(3) 0.077(2) 0.044(2) 0.054(2) 0.030(2) 0.010(2) C C415 0.089(2) 0.094(2) 0.049(2) 0.047(2) 0.042(1) 0.016(2) C C416 0.055(2) 0.073(2) 0.038(1) 0.023(1) 0.025(1) 0.011(1) C C421 0.025(1) 0.031(1) 0.026(1) -0.002(1) 0.0074(9) 0.010(1) C C422 0.041(1) 0.061(2) 0.042(1) 0.018(1) 0.019(1) 0.025(1) C C423 0.046(2) 0.077(2) 0.070(2) 0.028(1) 0.024(1) 0.038(2) C C424 0.042(2) 0.067(2) 0.060(2) 0.010(2) -0.001(2) 0.034(1) C C425 0.052(2) 0.068(2) 0.036(2) 0.011(2) 0.000(1) 0.015(1) C C426 0.039(2) 0.050(2) 0.029(1) 0.004(1) 0.004(1) 0.007(1) C C431 0.030(1) 0.054(2) 0.022(1) -0.007(1) 0.0110(9) 0.009(1) C C511 0.021(1) 0.023(1) 0.041(1) 0.000(1) 0.010(1) 0.006(1) C C512 0.048(2) 0.039(2) 0.070(2) 0.009(1) 0.024(1) 0.023(1) C C513 0.065(2) 0.030(2) 0.112(2) 0.015(1) 0.048(2) 0.024(2) C C514 0.054(2) 0.038(2) 0.102(2) 0.001(1) 0.046(1) -0.004(2) C C515 0.062(2) 0.053(2) 0.062(2) 0.016(2) 0.027(1) -0.007(2) C C516 0.048(2) 0.046(2) 0.044(2) 0.017(1) 0.017(1) 0.004(1) C C521 0.022(1) 0.032(1) 0.017(1) 0.003(1) 0.0087(8) 0.0053(9) C C522 0.029(1) 0.032(1) 0.036(1) 0.004(1) 0.0158(9) 0.008(1) C C523 0.035(1) 0.044(2) 0.049(1) 0.016(1) 0.020(1) 0.014(1) C C524 0.024(1) 0.055(2) 0.040(1) 0.008(1) 0.013(1) 0.005(1) C C525 0.025(1) 0.041(2) 0.037(1) -0.004(1) 0.010(1) -0.001(1) C C526 0.030(1) 0.029(1) 0.027(1) 0.000(1) 0.007(1) 0.005(1) C C531 0.033(1) 0.041(1) 0.027(1) -0.008(1) 0.005(1) 0.017(1) C C632 0.058(2) 0.074(2) 0.056(2) 0.006(2) 0.019(2) 0.007(2) C C633 0.080(3) 0.079(2) 0.069(2) 0.002(2) -0.008(2) 0.035(2) C C634 0.145(3) 0.074(2) 0.054(2) 0.043(2) 0.024(2) 0.020(2) C C635 0.098(3) 0.062(2) 0.054(2) 0.019(2) 0.027(2) 0.013(2) C _refine_special_details ;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)] (refinement on F^2^) \s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^ P = 0.0300 ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 19990 _refine_ls_number_parameters 955 _refine_ls_number_constraints 0 _refine_ls_number_restraints 0 _refine_ls_R2_factor_all 0.068 _refine_ls_R2_factor_gt 0.068 _refine_ls_wR2_factor_ref 0.093 _refine_ls_R1_factor_((I>2\s(I)) 0.040 _reflections_with_I>2\s(I) 12989 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.001 _refine_ls_goodness_of_fit_all 1.046 _refine_ls_goodness_of_fit_ref 1.046 _refine_diff_density_max 1.816 _refine_diff_density_min -0.983 _refine_diff_density_esd 0.254 _diffrn_measured_fraction_theta_max 0.971 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.992 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 Fe1 3.156(1) 1_555 1_555 yes Cu1 Fe3 2.593(1) 1_555 1_555 yes Cu1 Fe4 2.603(1) 1_555 1_555 yes Cu1 P1 2.210(1) 1_555 1_555 yes Cu1 C 1.901(2) 1_555 1_555 yes Cu2 P2 2.279(1) 1_555 1_555 yes Cu2 P3 2.286(1) 1_555 1_555 yes Cu2 P4 2.286(1) 1_555 1_555 yes Cu2 P5 2.296(1) 1_555 1_555 yes Fe1 Fe2 2.531(1) 1_555 1_555 yes Fe1 Fe3 2.649(1) 1_555 1_555 yes Fe1 Fe4 2.653(1) 1_555 1_555 yes Fe1 C 1.978(3) 1_555 1_555 yes Fe1 C1 1.751(4) 1_555 1_555 yes Fe1 C2 1.772(3) 1_555 1_555 yes Fe1 C3 1.773(3) 1_555 1_555 yes Fe2 Fe3 2.673(1) 1_555 1_555 yes Fe2 Fe4 2.692(1) 1_555 1_555 yes Fe2 C 1.891(2) 1_555 1_555 yes Fe2 C4 1.803(3) 1_555 1_555 yes Fe2 C5 1.778(3) 1_555 1_555 yes Fe2 C6 1.767(3) 1_555 1_555 yes Fe3 C 1.835(3) 1_555 1_555 yes Fe3 C7 1.778(3) 1_555 1_555 yes Fe3 C8 1.778(3) 1_555 1_555 yes Fe3 C9 1.807(3) 1_555 1_555 yes Fe4 C 1.825(3) 1_555 1_555 yes Fe4 C10 1.774(3) 1_555 1_555 yes Fe4 C11 1.771(3) 1_555 1_555 yes Fe4 C12 1.806(3) 1_555 1_555 yes P1 C13 1.828(3) 1_555 1_555 yes P1 C111 1.821(3) 1_555 1_555 yes P1 C121 1.827(3) 1_555 1_555 yes P2 C211 1.824(2) 1_555 1_555 yes P2 C221 1.807(3) 1_555 1_555 yes P2 C231 1.847(3) 1_555 1_555 yes P3 C311 1.830(2) 1_555 1_555 yes P3 C321 1.818(3) 1_555 1_555 yes P3 C331 1.841(3) 1_555 1_555 yes P4 C411 1.822(3) 1_555 1_555 yes P4 C421 1.833(2) 1_555 1_555 yes P4 C431 1.834(3) 1_555 1_555 yes P5 C511 1.822(3) 1_555 1_555 yes P5 C521 1.829(2) 1_555 1_555 yes P5 C531 1.837(3) 1_555 1_555 yes O1 C1 1.163(5) 1_555 1_555 yes O2 C2 1.143(4) 1_555 1_555 yes O3 C3 1.144(4) 1_555 1_555 yes O4 C4 1.129(4) 1_555 1_555 yes O5 C5 1.138(3) 1_555 1_555 yes O6 C6 1.147(3) 1_555 1_555 yes O7 C7 1.144(4) 1_555 1_555 yes O8 C8 1.153(3) 1_555 1_555 yes O9 C9 1.141(3) 1_555 1_555 yes O10 C10 1.153(3) 1_555 1_555 yes O11 C11 1.143(4) 1_555 1_555 yes O12 C12 1.141(3) 1_555 1_555 yes O631 C632 1.412(4) 1_555 1_555 yes O631 C635 1.427(4) 1_555 1_555 yes C13 C13 1.532(4) 1_555 2_554 yes C13 H1 0.966 1_555 1_555 yes C13 H2 0.970 1_555 1_555 yes C111 C112 1.399(4) 1_555 1_555 yes C111 C116 1.386(4) 1_555 1_555 yes C112 C113 1.395(5) 1_555 1_555 yes C112 H3 0.970 1_555 1_555 yes C113 C114 1.372(4) 1_555 1_555 yes C113 H4 0.970 1_555 1_555 yes C114 C115 1.374(5) 1_555 1_555 yes C114 H5 0.970 1_555 1_555 yes C115 C116 1.390(5) 1_555 1_555 yes C115 H6 0.970 1_555 1_555 yes C116 H7 0.970 1_555 1_555 yes C121 C122 1.350(4) 1_555 1_555 yes C121 C126 1.379(4) 1_555 1_555 yes C122 C123 1.405(5) 1_555 1_555 yes C122 H8 0.970 1_555 1_555 yes C123 C124 1.347(4) 1_555 1_555 yes C123 H9 0.970 1_555 1_555 yes C124 C125 1.351(6) 1_555 1_555 yes C124 H10 0.970 1_555 1_555 yes C125 C126 1.371(6) 1_555 1_555 yes C125 H11 0.970 1_555 1_555 yes C126 H12 0.970 1_555 1_555 yes C211 C212 1.386(4) 1_555 1_555 yes C211 C216 1.376(4) 1_555 1_555 yes C212 C213 1.392(4) 1_555 1_555 yes C212 H13 0.970 1_555 1_555 yes C213 C214 1.365(5) 1_555 1_555 yes C213 H14 0.970 1_555 1_555 yes C214 C215 1.374(4) 1_555 1_555 yes C214 H15 0.970 1_555 1_555 yes C215 C216 1.397(4) 1_555 1_555 yes C215 H16 0.970 1_555 1_555 yes C216 H17 0.970 1_555 1_555 yes C221 C222 1.394(4) 1_555 1_555 yes C221 C226 1.379(4) 1_555 1_555 yes C222 C223 1.380(4) 1_555 1_555 yes C222 H18 0.970 1_555 1_555 yes C223 C224 1.369(5) 1_555 1_555 yes C223 H19 0.970 1_555 1_555 yes C224 C225 1.370(4) 1_555 1_555 yes C224 H20 0.970 1_555 1_555 yes C225 C226 1.396(4) 1_555 1_555 yes C225 H21 0.970 1_555 1_555 yes C226 H22 0.970 1_555 1_555 yes C231 C331 1.523(4) 1_555 1_555 yes C231 H23 0.970 1_555 1_555 yes C231 H24 0.970 1_555 1_555 yes C311 C312 1.383(4) 1_555 1_555 yes C311 C316 1.382(4) 1_555 1_555 yes C312 C313 1.387(3) 1_555 1_555 yes C312 H25 0.970 1_555 1_555 yes C313 C314 1.371(5) 1_555 1_555 yes C313 H26 0.970 1_555 1_555 yes C314 C315 1.366(4) 1_555 1_555 yes C314 H27 0.970 1_555 1_555 yes C315 C316 1.404(4) 1_555 1_555 yes C315 H28 0.970 1_555 1_555 yes C316 H29 0.970 1_555 1_555 yes C321 C322 1.391(4) 1_555 1_555 yes C321 C326 1.388(4) 1_555 1_555 yes C322 C323 1.385(4) 1_555 1_555 yes C322 H30 0.970 1_555 1_555 yes C323 C324 1.367(5) 1_555 1_555 yes C323 H31 0.970 1_555 1_555 yes C324 C325 1.386(4) 1_555 1_555 yes C324 H32 0.970 1_555 1_555 yes C325 C326 1.373(4) 1_555 1_555 yes C325 H33 0.970 1_555 1_555 yes C326 H34 0.970 1_555 1_555 yes C331 H35 0.970 1_555 1_555 yes C331 H36 0.970 1_555 1_555 yes C411 C412 1.394(4) 1_555 1_555 yes C411 C416 1.387(5) 1_555 1_555 yes C412 C413 1.381(5) 1_555 1_555 yes C412 H37 0.970 1_555 1_555 yes C413 C414 1.382(6) 1_555 1_555 yes C413 H38 0.970 1_555 1_555 yes C414 C415 1.374(5) 1_555 1_555 yes C414 H39 0.970 1_555 1_555 yes C415 C416 1.380(5) 1_555 1_555 yes C415 H40 0.970 1_555 1_555 yes C416 H41 0.970 1_555 1_555 yes C421 C422 1.370(4) 1_555 1_555 yes C421 C426 1.379(4) 1_555 1_555 yes C422 C423 1.396(4) 1_555 1_555 yes C422 H42 0.970 1_555 1_555 yes C423 C424 1.373(5) 1_555 1_555 yes C423 H43 0.970 1_555 1_555 yes C424 C425 1.374(5) 1_555 1_555 yes C424 H44 0.970 1_555 1_555 yes C425 C426 1.386(4) 1_555 1_555 yes C425 H45 0.970 1_555 1_555 yes C426 H46 0.970 1_555 1_555 yes C431 C531 1.534(4) 1_555 1_555 yes C431 H47 0.970 1_555 1_555 yes C431 H48 0.970 1_555 1_555 yes C511 C512 1.382(4) 1_555 1_555 yes C511 C516 1.387(4) 1_555 1_555 yes C512 C513 1.393(5) 1_555 1_555 yes C512 H49 0.970 1_555 1_555 yes C513 C514 1.362(5) 1_555 1_555 yes C513 H50 0.970 1_555 1_555 yes C514 C515 1.377(5) 1_555 1_555 yes C514 H51 0.970 1_555 1_555 yes C515 C516 1.372(5) 1_555 1_555 yes C515 H52 0.970 1_555 1_555 yes C516 H53 0.970 1_555 1_555 yes C521 C522 1.392(4) 1_555 1_555 yes C521 C526 1.388(3) 1_555 1_555 yes C522 C523 1.379(4) 1_555 1_555 yes C522 H54 0.970 1_555 1_555 yes C523 C524 1.378(4) 1_555 1_555 yes C523 H55 0.970 1_555 1_555 yes C524 C525 1.378(4) 1_555 1_555 yes C524 H56 0.970 1_555 1_555 yes C525 C526 1.395(4) 1_555 1_555 yes C525 H57 0.970 1_555 1_555 yes C526 H58 0.970 1_555 1_555 yes C531 H59 0.970 1_555 1_555 yes C531 H60 0.970 1_555 1_555 yes C632 C633 1.529(6) 1_555 1_555 yes C632 H61 0.970 1_555 1_555 yes C632 H62 0.970 1_555 1_555 yes C633 C634 1.513(5) 1_555 1_555 yes C633 H63 0.970 1_555 1_555 yes C633 H64 0.970 1_555 1_555 yes C634 C635 1.509(6) 1_555 1_555 yes C634 H65 0.970 1_555 1_555 yes C634 H66 0.970 1_555 1_555 yes C635 H67 0.970 1_555 1_555 yes C635 H68 0.970 1_555 1_555 yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Fe1 Cu1 Fe3 53.80(2) 1_555 1_555 1_555 yes Fe1 Cu1 Fe4 53.83(2) 1_555 1_555 1_555 yes Fe1 Cu1 P1 149.20(3) 1_555 1_555 1_555 yes Fe1 Cu1 C 36.4(1) 1_555 1_555 1_555 yes Fe3 Cu1 Fe4 89.41(2) 1_555 1_555 1_555 yes Fe3 Cu1 P1 130.68(3) 1_555 1_555 1_555 yes Fe3 Cu1 C 45.0(1) 1_555 1_555 1_555 yes Fe4 Cu1 P1 139.72(3) 1_555 1_555 1_555 yes Fe4 Cu1 C 44.5(1) 1_555 1_555 1_555 yes P1 Cu1 C 172.7(1) 1_555 1_555 1_555 yes P2 Cu2 P3 89.77(3) 1_555 1_555 1_555 yes P2 Cu2 P4 125.42(3) 1_555 1_555 1_555 yes P2 Cu2 P5 115.55(3) 1_555 1_555 1_555 yes P3 Cu2 P4 116.26(3) 1_555 1_555 1_555 yes P3 Cu2 P5 123.78(3) 1_555 1_555 1_555 yes P4 Cu2 P5 89.68(3) 1_555 1_555 1_555 yes Cu1 Fe1 Fe2 82.42(2) 1_555 1_555 1_555 yes Cu1 Fe1 Fe3 52.18(2) 1_555 1_555 1_555 yes Cu1 Fe1 Fe4 52.37(2) 1_555 1_555 1_555 yes Cu1 Fe1 C 34.8(1) 1_555 1_555 1_555 yes Cu1 Fe1 C1 80.3(1) 1_555 1_555 1_555 yes Cu1 Fe1 C2 119.1(1) 1_555 1_555 1_555 yes Cu1 Fe1 C3 145.2(1) 1_555 1_555 1_555 yes Fe2 Fe1 Fe3 62.07(2) 1_555 1_555 1_555 yes Fe2 Fe1 Fe4 62.50(2) 1_555 1_555 1_555 yes Fe2 Fe1 C 47.7(1) 1_555 1_555 1_555 yes Fe2 Fe1 C1 153.9(1) 1_555 1_555 1_555 yes Fe2 Fe1 C2 108.7(1) 1_555 1_555 1_555 yes Fe2 Fe1 C3 85.9(1) 1_555 1_555 1_555 yes Fe3 Fe1 Fe4 87.17(2) 1_555 1_555 1_555 yes Fe3 Fe1 C 43.8(1) 1_555 1_555 1_555 yes Fe3 Fe1 C1 119.1(1) 1_555 1_555 1_555 yes Fe3 Fe1 C2 80.0(1) 1_555 1_555 1_555 yes Fe3 Fe1 C3 143.6(1) 1_555 1_555 1_555 yes Fe4 Fe1 C 43.5(1) 1_555 1_555 1_555 yes Fe4 Fe1 C1 91.4(1) 1_555 1_555 1_555 yes Fe4 Fe1 C2 167.0(1) 1_555 1_555 1_555 yes Fe4 Fe1 C3 93.2(1) 1_555 1_555 1_555 yes C Fe1 C1 112.8(1) 1_555 1_555 1_555 yes C Fe1 C2 123.6(1) 1_555 1_555 1_555 yes C Fe1 C3 124.6(1) 1_555 1_555 1_555 yes C1 Fe1 C2 96.8(2) 1_555 1_555 1_555 yes C1 Fe1 C3 97.3(2) 1_555 1_555 1_555 yes C2 Fe1 C3 95.7(1) 1_555 1_555 1_555 yes Fe1 Fe2 Fe3 61.12(2) 1_555 1_555 1_555 yes Fe1 Fe2 Fe4 60.96(2) 1_555 1_555 1_555 yes Fe1 Fe2 C 50.6(1) 1_555 1_555 1_555 yes Fe1 Fe2 C4 154.8(1) 1_555 1_555 1_555 yes Fe1 Fe2 C5 106.3(1) 1_555 1_555 1_555 yes Fe1 Fe2 C6 91.9(1) 1_555 1_555 1_555 yes Fe3 Fe2 Fe4 85.91(2) 1_555 1_555 1_555 yes Fe3 Fe2 C 43.3(1) 1_555 1_555 1_555 yes Fe3 Fe2 C4 96.0(1) 1_555 1_555 1_555 yes Fe3 Fe2 C5 167.1(1) 1_555 1_555 1_555 yes Fe3 Fe2 C6 87.3(1) 1_555 1_555 1_555 yes Fe4 Fe2 C 42.6(1) 1_555 1_555 1_555 yes Fe4 Fe2 C4 110.2(1) 1_555 1_555 1_555 yes Fe4 Fe2 C5 84.8(1) 1_555 1_555 1_555 yes Fe4 Fe2 C6 151.8(1) 1_555 1_555 1_555 yes C Fe2 C4 105.9(1) 1_555 1_555 1_555 yes C Fe2 C5 127.2(1) 1_555 1_555 1_555 yes C Fe2 C6 126.1(1) 1_555 1_555 1_555 yes C4 Fe2 C5 95.6(1) 1_555 1_555 1_555 yes C4 Fe2 C6 97.7(1) 1_555 1_555 1_555 yes C5 Fe2 C6 96.7(1) 1_555 1_555 1_555 yes Cu1 Fe3 Fe1 74.03(2) 1_555 1_555 1_555 yes Cu1 Fe3 Fe2 91.62(2) 1_555 1_555 1_555 yes Cu1 Fe3 C 47.1(1) 1_555 1_555 1_555 yes Cu1 Fe3 C7 91.6(1) 1_555 1_555 1_555 yes Cu1 Fe3 C8 68.3(1) 1_555 1_555 1_555 yes Cu1 Fe3 C9 163.8(1) 1_555 1_555 1_555 yes Fe1 Fe3 Fe2 56.80(2) 1_555 1_555 1_555 yes Fe1 Fe3 C 48.3(1) 1_555 1_555 1_555 yes Fe1 Fe3 C7 149.7(1) 1_555 1_555 1_555 yes Fe1 Fe3 C8 97.7(1) 1_555 1_555 1_555 yes Fe1 Fe3 C9 104.2(1) 1_555 1_555 1_555 yes Fe2 Fe3 C 45.0(1) 1_555 1_555 1_555 yes Fe2 Fe3 C7 98.1(1) 1_555 1_555 1_555 yes Fe2 Fe3 C8 152.0(1) 1_555 1_555 1_555 yes Fe2 Fe3 C9 100.9(1) 1_555 1_555 1_555 yes C Fe3 C7 102.5(1) 1_555 1_555 1_555 yes C Fe3 C8 110.6(1) 1_555 1_555 1_555 yes C Fe3 C9 142.5(1) 1_555 1_555 1_555 yes C7 Fe3 C8 101.6(1) 1_555 1_555 1_555 yes C7 Fe3 C9 96.7(1) 1_555 1_555 1_555 yes C8 Fe3 C9 96.4(1) 1_555 1_555 1_555 yes Cu1 Fe4 Fe1 73.80(2) 1_555 1_555 1_555 yes Cu1 Fe4 Fe2 90.98(2) 1_555 1_555 1_555 yes Cu1 Fe4 C 46.9(1) 1_555 1_555 1_555 yes Cu1 Fe4 C10 68.6(1) 1_555 1_555 1_555 yes Cu1 Fe4 C11 94.7(1) 1_555 1_555 1_555 yes Cu1 Fe4 C12 159.9(1) 1_555 1_555 1_555 yes Fe1 Fe4 Fe2 56.54(2) 1_555 1_555 1_555 yes Fe1 Fe4 C 48.2(1) 1_555 1_555 1_555 yes Fe1 Fe4 C10 98.9(1) 1_555 1_555 1_555 yes Fe1 Fe4 C11 154.3(1) 1_555 1_555 1_555 yes Fe1 Fe4 C12 98.0(1) 1_555 1_555 1_555 yes Fe2 Fe4 C 44.6(1) 1_555 1_555 1_555 yes Fe2 Fe4 C10 152.6(1) 1_555 1_555 1_555 yes Fe2 Fe4 C11 101.9(1) 1_555 1_555 1_555 yes Fe2 Fe4 C12 99.8(1) 1_555 1_555 1_555 yes C Fe4 C10 111.2(1) 1_555 1_555 1_555 yes C Fe4 C11 107.3(1) 1_555 1_555 1_555 yes C Fe4 C12 138.5(1) 1_555 1_555 1_555 yes C10 Fe4 C11 97.9(1) 1_555 1_555 1_555 yes C10 Fe4 C12 95.3(1) 1_555 1_555 1_555 yes C11 Fe4 C12 99.6(1) 1_555 1_555 1_555 yes Cu1 P1 C13 115.8(1) 1_555 1_555 1_555 yes Cu1 P1 C111 112.5(1) 1_555 1_555 1_555 yes Cu1 P1 C121 114.6(1) 1_555 1_555 1_555 yes C13 P1 C111 103.5(1) 1_555 1_555 1_555 yes C13 P1 C121 103.4(1) 1_555 1_555 1_555 yes C111 P1 C121 105.8(1) 1_555 1_555 1_555 yes Cu2 P2 C211 121.8(1) 1_555 1_555 1_555 yes Cu2 P2 C221 118.3(1) 1_555 1_555 1_555 yes Cu2 P2 C231 102.4(1) 1_555 1_555 1_555 yes C211 P2 C221 105.1(1) 1_555 1_555 1_555 yes C211 P2 C231 100.5(1) 1_555 1_555 1_555 yes C221 P2 C231 106.0(1) 1_555 1_555 1_555 yes Cu2 P3 C311 119.8(1) 1_555 1_555 1_555 yes Cu2 P3 C321 120.7(1) 1_555 1_555 1_555 yes Cu2 P3 C331 102.4(1) 1_555 1_555 1_555 yes C311 P3 C321 104.0(1) 1_555 1_555 1_555 yes C311 P3 C331 102.3(1) 1_555 1_555 1_555 yes C321 P3 C331 105.2(1) 1_555 1_555 1_555 yes Cu2 P4 C411 123.6(1) 1_555 1_555 1_555 yes Cu2 P4 C421 118.7(1) 1_555 1_555 1_555 yes Cu2 P4 C431 102.2(1) 1_555 1_555 1_555 yes C411 P4 C421 102.5(1) 1_555 1_555 1_555 yes C411 P4 C431 104.9(1) 1_555 1_555 1_555 yes C421 P4 C431 102.0(1) 1_555 1_555 1_555 yes Cu2 P5 C511 125.9(1) 1_555 1_555 1_555 yes Cu2 P5 C521 117.8(1) 1_555 1_555 1_555 yes Cu2 P5 C531 101.6(1) 1_555 1_555 1_555 yes C511 P5 C521 101.7(1) 1_555 1_555 1_555 yes C511 P5 C531 104.6(1) 1_555 1_555 1_555 yes C521 P5 C531 102.1(1) 1_555 1_555 1_555 yes C632 O631 C635 106.9(3) 1_555 1_555 1_555 yes Cu1 C Fe1 108.9(1) 1_555 1_555 1_555 yes Cu1 C Fe2 169.4(2) 1_555 1_555 1_555 yes Cu1 C Fe3 87.9(1) 1_555 1_555 1_555 yes Cu1 C Fe4 88.6(1) 1_555 1_555 1_555 yes Fe1 C Fe2 81.7(1) 1_555 1_555 1_555 yes Fe1 C Fe3 87.9(1) 1_555 1_555 1_555 yes Fe1 C Fe4 88.4(1) 1_555 1_555 1_555 yes Fe2 C Fe3 91.6(1) 1_555 1_555 1_555 yes Fe2 C Fe4 92.8(1) 1_555 1_555 1_555 yes Fe3 C Fe4 173.8(2) 1_555 1_555 1_555 yes Fe1 C1 O1 172.8(3) 1_555 1_555 1_555 yes Fe1 C2 O2 174.1(3) 1_555 1_555 1_555 yes Fe1 C3 O3 175.5(3) 1_555 1_555 1_555 yes Fe2 C4 O4 174.5(2) 1_555 1_555 1_555 yes Fe2 C5 O5 176.1(3) 1_555 1_555 1_555 yes Fe2 C6 O6 177.9(2) 1_555 1_555 1_555 yes Fe3 C7 O7 178.3(3) 1_555 1_555 1_555 yes Fe3 C8 O8 175.8(2) 1_555 1_555 1_555 yes Fe3 C9 O9 178.0(2) 1_555 1_555 1_555 yes Fe4 C10 O10 175.3(3) 1_555 1_555 1_555 yes Fe4 C11 O11 176.6(2) 1_555 1_555 1_555 yes Fe4 C12 O12 178.8(2) 1_555 1_555 1_555 yes P1 C13 C13 111.8(2) 1_555 1_555 2_554 yes P1 C13 H1 108.7 1_555 1_555 1_555 yes P1 C13 H2 114.1 1_555 1_555 1_555 yes C13 C13 H1 114.1 2_554 1_555 1_555 yes C13 C13 H2 101.5 2_554 1_555 1_555 yes H1 C13 H2 106.4 1_555 1_555 1_555 yes P1 C111 C112 117.7(2) 1_555 1_555 1_555 yes P1 C111 C116 123.8(2) 1_555 1_555 1_555 yes C112 C111 C116 118.5(3) 1_555 1_555 1_555 yes C111 C112 C113 120.6(3) 1_555 1_555 1_555 yes C111 C112 H3 119.7 1_555 1_555 1_555 yes C113 C112 H3 119.7 1_555 1_555 1_555 yes C112 C113 C114 119.7(3) 1_555 1_555 1_555 yes C112 C113 H4 120.1 1_555 1_555 1_555 yes C114 C113 H4 120.1 1_555 1_555 1_555 yes C113 C114 C115 120.4(3) 1_555 1_555 1_555 yes C113 C114 H5 119.8 1_555 1_555 1_555 yes C115 C114 H5 119.8 1_555 1_555 1_555 yes C114 C115 C116 120.2(3) 1_555 1_555 1_555 yes C114 C115 H6 119.9 1_555 1_555 1_555 yes C116 C115 H6 119.9 1_555 1_555 1_555 yes C111 C116 C115 120.6(3) 1_555 1_555 1_555 yes C111 C116 H7 119.7 1_555 1_555 1_555 yes C115 C116 H7 119.7 1_555 1_555 1_555 yes P1 C121 C122 120.7(2) 1_555 1_555 1_555 yes P1 C121 C126 121.0(2) 1_555 1_555 1_555 yes C122 C121 C126 118.2(3) 1_555 1_555 1_555 yes C121 C122 C123 120.4(3) 1_555 1_555 1_555 yes C121 C122 H8 119.8 1_555 1_555 1_555 yes C123 C122 H8 119.8 1_555 1_555 1_555 yes C122 C123 C124 120.0(3) 1_555 1_555 1_555 yes C122 C123 H9 120.0 1_555 1_555 1_555 yes C124 C123 H9 120.0 1_555 1_555 1_555 yes C123 C124 C125 120.1(4) 1_555 1_555 1_555 yes C123 C124 H10 119.9 1_555 1_555 1_555 yes C125 C124 H10 119.9 1_555 1_555 1_555 yes C124 C125 C126 120.0(3) 1_555 1_555 1_555 yes C124 C125 H11 120.0 1_555 1_555 1_555 yes C126 C125 H11 120.0 1_555 1_555 1_555 yes C121 C126 C125 121.3(3) 1_555 1_555 1_555 yes C121 C126 H12 119.4 1_555 1_555 1_555 yes C125 C126 H12 119.4 1_555 1_555 1_555 yes P2 C211 C212 118.8(2) 1_555 1_555 1_555 yes P2 C211 C216 121.6(2) 1_555 1_555 1_555 yes C212 C211 C216 119.4(2) 1_555 1_555 1_555 yes C211 C212 C213 120.0(3) 1_555 1_555 1_555 yes C211 C212 H13 120.0 1_555 1_555 1_555 yes C213 C212 H13 120.0 1_555 1_555 1_555 yes C212 C213 C214 120.2(3) 1_555 1_555 1_555 yes C212 C213 H14 119.9 1_555 1_555 1_555 yes C214 C213 H14 119.9 1_555 1_555 1_555 yes C213 C214 C215 120.3(2) 1_555 1_555 1_555 yes C213 C214 H15 119.9 1_555 1_555 1_555 yes C215 C214 H15 119.9 1_555 1_555 1_555 yes C214 C215 C216 119.8(3) 1_555 1_555 1_555 yes C214 C215 H16 120.1 1_555 1_555 1_555 yes C216 C215 H16 120.1 1_555 1_555 1_555 yes C211 C216 C215 120.2(3) 1_555 1_555 1_555 yes C211 C216 H17 119.9 1_555 1_555 1_555 yes C215 C216 H17 119.9 1_555 1_555 1_555 yes P2 C221 C222 122.9(2) 1_555 1_555 1_555 yes P2 C221 C226 118.4(2) 1_555 1_555 1_555 yes C222 C221 C226 118.4(3) 1_555 1_555 1_555 yes C221 C222 C223 120.5(3) 1_555 1_555 1_555 yes C221 C222 H18 119.8 1_555 1_555 1_555 yes C223 C222 H18 119.8 1_555 1_555 1_555 yes C222 C223 C224 120.5(3) 1_555 1_555 1_555 yes C222 C223 H19 119.7 1_555 1_555 1_555 yes C224 C223 H19 119.7 1_555 1_555 1_555 yes C223 C224 C225 120.0(3) 1_555 1_555 1_555 yes C223 C224 H20 120.0 1_555 1_555 1_555 yes C225 C224 H20 120.0 1_555 1_555 1_555 yes C224 C225 C226 119.8(3) 1_555 1_555 1_555 yes C224 C225 H21 120.1 1_555 1_555 1_555 yes C226 C225 H21 120.1 1_555 1_555 1_555 yes C221 C226 C225 120.8(3) 1_555 1_555 1_555 yes C221 C226 H22 119.6 1_555 1_555 1_555 yes C225 C226 H22 119.6 1_555 1_555 1_555 yes P2 C231 C331 109.0(2) 1_555 1_555 1_555 yes P2 C231 H23 109.6 1_555 1_555 1_555 yes P2 C231 H24 109.6 1_555 1_555 1_555 yes C331 C231 H23 109.6 1_555 1_555 1_555 yes C331 C231 H24 109.6 1_555 1_555 1_555 yes H23 C231 H24 109.5 1_555 1_555 1_555 yes P3 C311 C312 118.6(2) 1_555 1_555 1_555 yes P3 C311 C316 122.0(2) 1_555 1_555 1_555 yes C312 C311 C316 119.4(2) 1_555 1_555 1_555 yes C311 C312 C313 120.6(3) 1_555 1_555 1_555 yes C311 C312 H25 119.7 1_555 1_555 1_555 yes C313 C312 H25 119.7 1_555 1_555 1_555 yes C312 C313 C314 120.0(3) 1_555 1_555 1_555 yes C312 C313 H26 120.0 1_555 1_555 1_555 yes C314 C313 H26 120.0 1_555 1_555 1_555 yes C313 C314 C315 120.1(2) 1_555 1_555 1_555 yes C313 C314 H27 119.9 1_555 1_555 1_555 yes C315 C314 H27 119.9 1_555 1_555 1_555 yes C314 C315 C316 120.5(3) 1_555 1_555 1_555 yes C314 C315 H28 119.8 1_555 1_555 1_555 yes C316 C315 H28 119.8 1_555 1_555 1_555 yes C311 C316 C315 119.4(3) 1_555 1_555 1_555 yes C311 C316 H29 120.3 1_555 1_555 1_555 yes C315 C316 H29 120.3 1_555 1_555 1_555 yes P3 C321 C322 123.8(2) 1_555 1_555 1_555 yes P3 C321 C326 118.1(2) 1_555 1_555 1_555 yes C322 C321 C326 118.1(3) 1_555 1_555 1_555 yes C321 C322 C323 120.3(3) 1_555 1_555 1_555 yes C321 C322 H30 119.8 1_555 1_555 1_555 yes C323 C322 H30 119.8 1_555 1_555 1_555 yes C322 C323 C324 120.6(3) 1_555 1_555 1_555 yes C322 C323 H31 119.7 1_555 1_555 1_555 yes C324 C323 H31 119.7 1_555 1_555 1_555 yes C323 C324 C325 119.8(3) 1_555 1_555 1_555 yes C323 C324 H32 120.1 1_555 1_555 1_555 yes C325 C324 H32 120.1 1_555 1_555 1_555 yes C324 C325 C326 119.6(3) 1_555 1_555 1_555 yes C324 C325 H33 120.2 1_555 1_555 1_555 yes C326 C325 H33 120.2 1_555 1_555 1_555 yes C321 C326 C325 121.5(3) 1_555 1_555 1_555 yes C321 C326 H34 119.2 1_555 1_555 1_555 yes C325 C326 H34 119.2 1_555 1_555 1_555 yes P3 C331 C231 109.5(2) 1_555 1_555 1_555 yes P3 C331 H35 109.5 1_555 1_555 1_555 yes P3 C331 H36 109.5 1_555 1_555 1_555 yes C231 C331 H35 109.5 1_555 1_555 1_555 yes C231 C331 H36 109.5 1_555 1_555 1_555 yes H35 C331 H36 109.5 1_555 1_555 1_555 yes P4 C411 C412 117.9(2) 1_555 1_555 1_555 yes P4 C411 C416 123.8(2) 1_555 1_555 1_555 yes C412 C411 C416 118.4(3) 1_555 1_555 1_555 yes C411 C412 C413 120.7(3) 1_555 1_555 1_555 yes C411 C412 H37 119.6 1_555 1_555 1_555 yes C413 C412 H37 119.6 1_555 1_555 1_555 yes C412 C413 C414 119.9(3) 1_555 1_555 1_555 yes C412 C413 H38 120.0 1_555 1_555 1_555 yes C414 C413 H38 120.0 1_555 1_555 1_555 yes C413 C414 C415 119.9(4) 1_555 1_555 1_555 yes C413 C414 H39 120.1 1_555 1_555 1_555 yes C415 C414 H39 120.1 1_555 1_555 1_555 yes C414 C415 C416 120.3(4) 1_555 1_555 1_555 yes C414 C415 H40 119.8 1_555 1_555 1_555 yes C416 C415 H40 119.8 1_555 1_555 1_555 yes C411 C416 C415 120.8(3) 1_555 1_555 1_555 yes C411 C416 H41 119.6 1_555 1_555 1_555 yes C415 C416 H41 119.6 1_555 1_555 1_555 yes P4 C421 C422 119.4(2) 1_555 1_555 1_555 yes P4 C421 C426 121.4(2) 1_555 1_555 1_555 yes C422 C421 C426 119.2(2) 1_555 1_555 1_555 yes C421 C422 C423 120.7(3) 1_555 1_555 1_555 yes C421 C422 H42 119.6 1_555 1_555 1_555 yes C423 C422 H42 119.6 1_555 1_555 1_555 yes C422 C423 C424 119.1(3) 1_555 1_555 1_555 yes C422 C423 H43 120.4 1_555 1_555 1_555 yes C424 C423 H43 120.4 1_555 1_555 1_555 yes C423 C424 C425 120.9(3) 1_555 1_555 1_555 yes C423 C424 H44 119.6 1_555 1_555 1_555 yes C425 C424 H44 119.6 1_555 1_555 1_555 yes C424 C425 C426 119.2(3) 1_555 1_555 1_555 yes C424 C425 H45 120.4 1_555 1_555 1_555 yes C426 C425 H45 120.4 1_555 1_555 1_555 yes C421 C426 C425 120.8(3) 1_555 1_555 1_555 yes C421 C426 H46 119.6 1_555 1_555 1_555 yes C425 C426 H46 119.6 1_555 1_555 1_555 yes P4 C431 C531 108.8(2) 1_555 1_555 1_555 yes P4 C431 H47 109.6 1_555 1_555 1_555 yes P4 C431 H48 109.6 1_555 1_555 1_555 yes C531 C431 H47 109.6 1_555 1_555 1_555 yes C531 C431 H48 109.6 1_555 1_555 1_555 yes H47 C431 H48 109.5 1_555 1_555 1_555 yes P5 C511 C512 124.0(2) 1_555 1_555 1_555 yes P5 C511 C516 117.8(2) 1_555 1_555 1_555 yes C512 C511 C516 118.1(3) 1_555 1_555 1_555 yes C511 C512 C513 120.0(3) 1_555 1_555 1_555 yes C511 C512 H49 120.0 1_555 1_555 1_555 yes C513 C512 H49 120.0 1_555 1_555 1_555 yes C512 C513 C514 120.9(3) 1_555 1_555 1_555 yes C512 C513 H50 119.6 1_555 1_555 1_555 yes C514 C513 H50 119.6 1_555 1_555 1_555 yes C513 C514 C515 119.5(3) 1_555 1_555 1_555 yes C513 C514 H51 120.3 1_555 1_555 1_555 yes C515 C514 H51 120.3 1_555 1_555 1_555 yes C514 C515 C516 120.1(3) 1_555 1_555 1_555 yes C514 C515 H52 120.0 1_555 1_555 1_555 yes C516 C515 H52 120.0 1_555 1_555 1_555 yes C511 C516 C515 121.4(3) 1_555 1_555 1_555 yes C511 C516 H53 119.3 1_555 1_555 1_555 yes C515 C516 H53 119.3 1_555 1_555 1_555 yes P5 C521 C522 119.5(2) 1_555 1_555 1_555 yes P5 C521 C526 121.6(2) 1_555 1_555 1_555 yes C522 C521 C526 118.8(2) 1_555 1_555 1_555 yes C521 C522 C523 120.7(2) 1_555 1_555 1_555 yes C521 C522 H54 119.7 1_555 1_555 1_555 yes C523 C522 H54 119.7 1_555 1_555 1_555 yes C522 C523 C524 120.2(3) 1_555 1_555 1_555 yes C522 C523 H55 119.9 1_555 1_555 1_555 yes C524 C523 H55 119.9 1_555 1_555 1_555 yes C523 C524 C525 120.1(2) 1_555 1_555 1_555 yes C523 C524 H56 120.0 1_555 1_555 1_555 yes C525 C524 H56 120.0 1_555 1_555 1_555 yes C524 C525 C526 119.9(2) 1_555 1_555 1_555 yes C524 C525 H57 120.0 1_555 1_555 1_555 yes C526 C525 H57 120.0 1_555 1_555 1_555 yes C521 C526 C525 120.3(3) 1_555 1_555 1_555 yes C521 C526 H58 119.9 1_555 1_555 1_555 yes C525 C526 H58 119.9 1_555 1_555 1_555 yes P5 C531 C431 108.7(2) 1_555 1_555 1_555 yes P5 C531 H59 109.7 1_555 1_555 1_555 yes P5 C531 H60 109.7 1_555 1_555 1_555 yes C431 C531 H59 109.7 1_555 1_555 1_555 yes C431 C531 H60 109.7 1_555 1_555 1_555 yes H59 C531 H60 109.5 1_555 1_555 1_555 yes O631 C632 C633 105.7(3) 1_555 1_555 1_555 yes O631 C632 H61 110.4 1_555 1_555 1_555 yes O631 C632 H62 110.4 1_555 1_555 1_555 yes C633 C632 H61 110.4 1_555 1_555 1_555 yes C633 C632 H62 110.4 1_555 1_555 1_555 yes H61 C632 H62 109.5 1_555 1_555 1_555 yes C632 C633 C634 104.8(3) 1_555 1_555 1_555 yes C632 C633 H63 110.6 1_555 1_555 1_555 yes C632 C633 H64 110.6 1_555 1_555 1_555 yes C634 C633 H63 110.6 1_555 1_555 1_555 yes C634 C633 H64 110.6 1_555 1_555 1_555 yes H63 C633 H64 109.5 1_555 1_555 1_555 yes C633 C634 C635 104.2(3) 1_555 1_555 1_555 yes C633 C634 H65 110.8 1_555 1_555 1_555 yes C633 C634 H66 110.8 1_555 1_555 1_555 yes C635 C634 H65 110.8 1_555 1_555 1_555 yes C635 C634 H66 110.8 1_555 1_555 1_555 yes H65 C634 H66 109.5 1_555 1_555 1_555 yes O631 C635 C634 105.2(2) 1_555 1_555 1_555 yes O631 C635 H67 110.5 1_555 1_555 1_555 yes O631 C635 H68 110.5 1_555 1_555 1_555 yes C634 C635 H67 110.5 1_555 1_555 1_555 yes C634 C635 H68 110.5 1_555 1_555 1_555 yes H67 C635 H68 109.5 1_555 1_555 1_555 yes #===END data_compound_[(NEt4)2]4 _database_code_depnum_ccdc_archive 'CCDC 804303' #TrackingRef 'cufedimers.cif' _audit_creation_date 09-02-08 _audit_creation_method 'from The Personal SDP version 2.1.1' _chemical_formula_sum 'C46 H44 Cu2 Fe8 N4 O24' _chemical_formula_weight 1610.75 _computing_data_collection 'APEX II (Bruker)' _computing_cell_refinement 'APEX II (Bruker)' _computing_data_reduction 'SAINT (Bruker)' _computing_structure_solution ; SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP ; _computing_structure_refinement ; Full-matrix least-squares (The Personal SDP, 1991) ; _cell_length_a 10.2603(8) _cell_length_b 11.0569(9) _cell_length_c 14.1750(11) _cell_angle_alpha 103.989(1) _cell_angle_beta 104.349(1) _cell_angle_gamma 93.200(1) _cell_volume 1500.2(2) _cell_formula_units_Z 1 _cell_measurement_temperature 296 _cell_measurement_reflns_used 4556 _cell_measurement_theta_min 3 _cell_measurement_theta_max 26 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _exptl_crystal_description plate _exptl_crystal_colour black _exptl_crystal_size_max 0.410 _exptl_crystal_size_mid 0.230 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 1.783 _exptl_crystal_F_000 806 _exptl_absorpt_coefficient_mu 2.646 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; SADABS ; _exptl_absorpt_correction_T_min 0.721 _exptl_absorpt_correction_T_max 1.000 _diffrn_ambient_temperature 296 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'APEX II CCD area detector' _diffrn_measurement_device 'APEX II (Bruker)' _diffrn_measurement_method omega _diffrn_standards_number 127 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number_total 19157 _diffrn_reflns_number_independent 7596 _R_int 0.0307 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 27.00 _total_number_of_frames 1860 _time_per_frame_seconds 10 _frame_width_degrees 0.40 _detector_sample_distance_cm 6.00 _diffrn_reflns_reduction_process SAINT loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu 0 2 0.2630 1.2660 'International Tables Vol IV Table 2.2A' Fe 0 8 0.3010 0.8450 'International Tables Vol IV Table 2.2A' O 0 24 0.0080 0.0060 'International Tables Vol IV Table 2.2A' N 0 4 0.0040 0.0030 'International Tables Vol IV Table 2.2A' C 0 46 0.0020 0.0020 'International Tables Vol IV Table 2.2A' H 0 44 0.0000 0.0000 'International Tables Vol IV Table 2.2A' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol Cu1 -0.04649(4) 0.30247(3) 0.13640(3) 1.00 0.04472(8) Uani Cu Fe1 -0.03648(4) 0.31710(4) 0.32733(3) 1.00 0.04103(9) Uani Fe Fe2 -0.08923(4) 0.08259(4) 0.29709(3) 1.00 0.03825(9) Uani Fe Fe3 -0.24988(4) 0.19476(4) 0.17406(3) 1.00 0.04319(9) Uani Fe Fe4 0.11088(4) 0.16516(4) 0.22927(3) 1.00 0.03570(8) Uani Fe O1 -0.0030(3) 0.5711(2) 0.3075(2) 1.00 0.0914(9) Uani O O2 -0.2212(3) 0.3611(3) 0.4529(2) 1.00 0.1653(9) Uani O O3 0.2026(3) 0.3666(3) 0.4985(2) 1.00 0.1241(9) Uani O O4 -0.1263(3) -0.1814(2) 0.1885(2) 1.00 0.1068(7) Uani O O5 0.1134(2) 0.0806(2) 0.4824(2) 1.00 0.0892(6) Uani O O6 -0.3136(2) 0.0651(2) 0.3871(2) 1.00 0.0660(5) Uani O O7 -0.3468(3) -0.0393(3) 0.0162(2) 1.00 0.1038(9) Uani O O8 -0.3410(3) 0.3687(2) 0.0535(2) 1.00 0.0821(7) Uani O O9 -0.4792(3) 0.2325(3) 0.2627(2) 1.00 0.1558(9) Uani O O10 0.2648(2) 0.3119(2) 0.1386(2) 1.00 0.0719(5) Uani O O11 0.1030(2) -0.0764(2) 0.0872(2) 1.00 0.0802(6) Uani O O12 0.3492(2) 0.1525(3) 0.3916(2) 1.00 0.0880(6) Uani O N1 -0.0219(2) 0.4177(2) 0.0568(2) 1.00 0.0429(5) Uani N N2 0.4380(3) -0.2845(2) 0.2922(2) 1.00 0.0499(6) Uani N C -0.0697(3) 0.1774(2) 0.2029(2) 1.00 0.0327(4) Uani C C1 -0.0168(3) 0.4672(3) 0.3091(2) 1.00 0.0501(5) Uani C C2 -0.1510(4) 0.3430(3) 0.4009(3) 1.00 0.0950(7) Uani C C3 0.1095(4) 0.3439(3) 0.4291(3) 1.00 0.0798(6) Uani C C4 -0.1112(3) -0.0769(3) 0.2298(2) 1.00 0.0600(5) Uani C C5 0.0361(3) 0.0802(3) 0.4084(2) 1.00 0.0596(5) Uani C C6 -0.2273(3) 0.0744(3) 0.3505(2) 1.00 0.0446(5) Uani C C7 -0.3126(3) 0.0527(3) 0.0780(3) 1.00 0.0671(6) Uani C C8 -0.2960(3) 0.3021(3) 0.1016(2) 1.00 0.0547(5) Uani C C9 -0.3900(3) 0.2167(4) 0.2295(3) 1.00 0.0861(6) Uani C C10 0.1986(3) 0.2584(3) 0.1737(2) 1.00 0.0489(6) Uani C C11 0.1087(3) 0.0194(3) 0.1430(2) 1.00 0.0505(6) Uani C C12 0.2572(3) 0.1590(3) 0.3290(2) 1.00 0.0551(6) Uani C C13 -0.0605(3) 0.5321(3) 0.0731(2) 1.00 0.0485(5) Uani C C14 0.0418(3) 0.3864(3) -0.0165(2) 1.00 0.0466(5) Uani C C211 0.4019(5) -0.1824(4) 0.3726(3) 1.00 0.094(1) Uani C C212 0.2469(4) -0.1761(5) 0.3510(4) 1.00 0.128(1) Uani C C213 0.5916(4) -0.2766(4) 0.3225(3) 1.00 0.103(1) Uani C C214 0.6477(4) -0.3743(5) 0.2543(3) 1.00 0.123(1) Uani C C215 0.3732(4) -0.4105(4) 0.2890(3) 1.00 0.095(1) Uani C C216 0.4161(4) -0.4509(4) 0.3864(3) 1.00 0.095(1) Uani C C217 0.3864(5) -0.2627(4) 0.1903(3) 1.00 0.097(1) Uani C C218 0.4455(5) -0.1357(4) 0.1798(3) 1.00 0.101(1) Uani C H1 -0.1087 0.5563 0.1243 1.00 0.0534 Uiso H H2 0.0277 0.2964 -0.0442 1.00 0.0520 Uiso H H3 0.4464 -0.1018 0.3744 1.00 0.1028 Uiso H H4 0.4343 -0.1999 0.4377 1.00 0.1028 Uiso H H5 0.2289 -0.1103 0.4037 1.00 0.1405 Uiso H H6 0.2135 -0.1579 0.2863 1.00 0.1405 Uiso H H7 0.2014 -0.2560 0.3496 1.00 0.1405 Uiso H H8 0.6205 -0.2868 0.3904 1.00 0.1131 Uiso H H9 0.6287 -0.1943 0.3218 1.00 0.1131 Uiso H H10 0.7458 -0.3634 0.2782 1.00 0.1355 Uiso H H11 0.6125 -0.4574 0.2546 1.00 0.1355 Uiso H H12 0.6208 -0.3649 0.1861 1.00 0.1355 Uiso H H13 0.3956 -0.4725 0.2360 1.00 0.1049 Uiso H H14 0.2758 -0.4090 0.2726 1.00 0.1049 Uiso H H15 0.3692 -0.5332 0.3772 1.00 0.1046 Uiso H H16 0.5132 -0.4543 0.4038 1.00 0.1046 Uiso H H17 0.3934 -0.3908 0.4404 1.00 0.1046 Uiso H H18 0.2887 -0.2650 0.1758 1.00 0.1073 Uiso H H19 0.4089 -0.3300 0.1412 1.00 0.1073 Uiso H H20 0.4072 -0.1287 0.1118 1.00 0.1110 Uiso H H21 0.4230 -0.0670 0.2278 1.00 0.1110 Uiso H H22 0.5433 -0.1320 0.1932 1.00 0.1110 Uiso H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Cu1 0.0573(2) 0.0432(2) 0.0519(2) 0.0153(2) 0.0273(1) 0.0315(1) Cu Fe1 0.0568(2) 0.0332(2) 0.0408(2) 0.0109(2) 0.0219(2) 0.0140(2) Fe Fe2 0.0448(2) 0.0366(2) 0.0454(2) 0.0092(2) 0.0204(2) 0.0242(2) Fe Fe3 0.0364(2) 0.0519(2) 0.0534(2) 0.0118(2) 0.0172(2) 0.0295(2) Fe Fe4 0.0361(2) 0.0374(2) 0.0411(2) 0.0083(2) 0.0150(2) 0.0187(2) Fe O1 0.143(2) 0.039(1) 0.081(2) -0.004(2) 0.008(2) 0.020(1) O O2 0.214(2) 0.093(2) 0.209(2) -0.036(2) 0.184(1) -0.042(2) O O3 0.172(3) 0.081(2) 0.073(2) 0.037(2) -0.042(2) 0.003(2) O O4 0.174(2) 0.037(1) 0.133(2) 0.009(2) 0.097(1) 0.009(1) O O5 0.061(2) 0.135(2) 0.097(1) 0.011(1) 0.009(1) 0.090(1) O O6 0.058(1) 0.085(2) 0.079(1) 0.013(1) 0.0375(9) 0.045(1) O O7 0.097(2) 0.074(2) 0.107(2) -0.015(2) -0.008(2) 0.004(2) O O8 0.082(2) 0.091(2) 0.088(1) 0.028(1) 0.011(1) 0.059(1) O O9 0.092(1) 0.293(3) 0.185(2) 0.114(2) 0.100(1) 0.171(2) O O10 0.057(1) 0.085(2) 0.096(1) 0.000(1) 0.034(1) 0.053(1) O O11 0.106(2) 0.053(2) 0.086(1) 0.015(1) 0.050(1) 0.003(1) O O12 0.048(1) 0.150(2) 0.073(1) 0.009(2) 0.002(1) 0.057(1) O N1 0.057(1) 0.040(1) 0.047(1) 0.015(1) 0.025(1) 0.0260(9) N N2 0.053(2) 0.047(2) 0.046(1) -0.001(1) 0.004(1) 0.016(1) N C 0.041(1) 0.027(1) 0.037(1) 0.005(1) 0.015(1) 0.017(1) C C1 0.061(2) 0.042(2) 0.047(2) 0.008(2) 0.011(1) 0.014(1) C C2 0.131(3) 0.041(2) 0.126(2) -0.011(2) 0.092(2) -0.006(2) C C3 0.125(3) 0.048(2) 0.051(2) 0.032(2) -0.003(2) 0.008(2) C C4 0.076(2) 0.053(2) 0.073(2) 0.013(2) 0.045(1) 0.031(1) C C5 0.051(2) 0.077(2) 0.074(2) 0.013(2) 0.027(1) 0.053(1) C C6 0.049(2) 0.040(2) 0.049(2) 0.007(1) 0.012(1) 0.021(1) C C7 0.050(2) 0.071(2) 0.079(2) -0.002(2) 0.004(2) 0.035(2) C C8 0.054(2) 0.063(2) 0.054(2) 0.015(2) 0.015(1) 0.025(1) C C9 0.063(2) 0.136(3) 0.103(2) 0.048(2) 0.043(2) 0.085(2) C C10 0.046(2) 0.053(2) 0.053(2) 0.009(2) 0.016(1) 0.021(1) C C11 0.054(2) 0.053(2) 0.057(2) 0.015(2) 0.029(1) 0.022(1) C C12 0.046(2) 0.070(2) 0.058(2) 0.004(2) 0.022(1) 0.027(2) C C13 0.068(2) 0.045(2) 0.054(1) 0.024(1) 0.035(1) 0.030(1) C C14 0.068(2) 0.036(2) 0.046(1) 0.012(1) 0.026(1) 0.019(1) C C211 0.123(3) 0.077(3) 0.067(3) 0.017(3) 0.011(2) 0.009(2) C C212 0.118(3) 0.134(4) 0.188(4) 0.071(3) 0.095(2) 0.082(3) C C213 0.074(3) 0.124(3) 0.114(3) 0.002(3) 0.005(2) 0.061(2) C C214 0.132(3) 0.131(4) 0.162(3) 0.068(3) 0.100(2) 0.067(3) C C215 0.101(3) 0.067(3) 0.115(3) -0.006(2) 0.030(2) 0.023(2) C C216 0.118(3) 0.100(3) 0.099(2) 0.021(2) 0.048(2) 0.065(2) C C217 0.118(4) 0.110(3) 0.052(2) 0.009(3) -0.004(2) 0.027(2) C C218 0.124(4) 0.088(3) 0.104(2) -0.003(3) 0.021(2) 0.064(2) C _refine_special_details ;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)] (refinement on F^2^) \s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^ P = 0.0200 ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 7596 _refine_ls_number_parameters 379 _refine_ls_number_constraints 0 _refine_ls_number_restraints 0 _refine_ls_R2_factor_all 0.057 _refine_ls_R2_factor_gt 0.057 _refine_ls_wR2_factor_ref 0.078 _refine_ls_R1_factor_((I>2\s(I)) 0.039 _reflections_with_I>2\s(I) 4551 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.001 _refine_ls_goodness_of_fit_all 0.990 _refine_ls_goodness_of_fit_ref 0.990 _refine_diff_density_max 0.902 _refine_diff_density_min -0.697 _refine_diff_density_esd 0.287 _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.987 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 Fe1 2.648(1) 1_555 1_555 yes Cu1 Fe3 2.577(1) 1_555 1_555 yes Cu1 Fe4 2.614(1) 1_555 1_555 yes Cu1 N1 1.939(3) 1_555 1_555 yes Cu1 C 1.887(3) 1_555 1_555 yes Fe1 Fe2 2.528(1) 1_555 1_555 yes Fe1 Fe3 2.690(1) 1_555 1_555 yes Fe1 Fe4 2.690(1) 1_555 1_555 yes Fe1 C 1.984(2) 1_555 1_555 yes Fe1 C1 1.749(3) 1_555 1_555 yes Fe1 C2 1.746(5) 1_555 1_555 yes Fe1 C3 1.756(4) 1_555 1_555 yes Fe2 Fe3 2.673(1) 1_555 1_555 yes Fe2 Fe4 2.677(1) 1_555 1_555 yes Fe2 C 1.926(3) 1_555 1_555 yes Fe2 C4 1.763(3) 1_555 1_555 yes Fe2 C5 1.779(3) 1_555 1_555 yes Fe2 C6 1.772(3) 1_555 1_555 yes Fe3 C 1.823(3) 1_555 1_555 yes Fe3 C7 1.776(3) 1_555 1_555 yes Fe3 C8 1.760(4) 1_555 1_555 yes Fe3 C9 1.803(4) 1_555 1_555 yes Fe4 C 1.817(3) 1_555 1_555 yes Fe4 C10 1.770(4) 1_555 1_555 yes Fe4 C11 1.767(3) 1_555 1_555 yes Fe4 C12 1.807(3) 1_555 1_555 yes O1 C1 1.156(4) 1_555 1_555 yes O2 C2 1.145(6) 1_555 1_555 yes O3 C3 1.154(4) 1_555 1_555 yes O4 C4 1.145(4) 1_555 1_555 yes O5 C5 1.146(4) 1_555 1_555 yes O6 C6 1.142(4) 1_555 1_555 yes O7 C7 1.141(4) 1_555 1_555 yes O8 C8 1.160(4) 1_555 1_555 yes O9 C9 1.132(5) 1_555 1_555 yes O10 C10 1.151(4) 1_555 1_555 yes O11 C11 1.147(4) 1_555 1_555 yes O12 C12 1.143(4) 1_555 1_555 yes N1 C13 1.330(4) 1_555 1_555 yes N1 C14 1.347(4) 1_555 1_555 yes N2 C211 1.531(5) 1_555 1_555 yes N2 C213 1.519(5) 1_555 1_555 yes N2 C215 1.495(5) 1_555 1_555 yes N2 C217 1.493(5) 1_555 1_555 yes C13 C14 1.379(5) 1_555 2_565 yes C13 H1 0.971 1_555 1_555 yes C14 H2 0.965 1_555 1_555 yes C211 C212 1.552(6) 1_555 1_555 yes C211 H3 0.970 1_555 1_555 yes C211 H4 0.970 1_555 1_555 yes C212 H5 0.970 1_555 1_555 yes C212 H6 0.970 1_555 1_555 yes C212 H7 0.970 1_555 1_555 yes C213 C214 1.508(7) 1_555 1_555 yes C213 H8 0.970 1_555 1_555 yes C213 H9 0.970 1_555 1_555 yes C214 H10 0.970 1_555 1_555 yes C214 H11 0.970 1_555 1_555 yes C214 H12 0.970 1_555 1_555 yes C215 C216 1.524(6) 1_555 1_555 yes C215 H13 0.970 1_555 1_555 yes C215 H14 0.970 1_555 1_555 yes C216 H15 0.970 1_555 1_555 yes C216 H16 0.970 1_555 1_555 yes C216 H17 0.970 1_555 1_555 yes C217 C218 1.554(7) 1_555 1_555 yes C217 H18 0.970 1_555 1_555 yes C217 H19 0.970 1_555 1_555 yes C218 H20 0.970 1_555 1_555 yes C218 H21 0.970 1_555 1_555 yes C218 H22 0.970 1_555 1_555 yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Fe1 Cu1 Fe3 61.95(2) 1_555 1_555 1_555 yes Fe1 Cu1 Fe4 61.50(2) 1_555 1_555 1_555 yes Fe1 Cu1 N1 137.1(1) 1_555 1_555 1_555 yes Fe1 Cu1 C 48.4(1) 1_555 1_555 1_555 yes Fe3 Cu1 Fe4 89.03(2) 1_555 1_555 1_555 yes Fe3 Cu1 N1 135.9(1) 1_555 1_555 1_555 yes Fe3 Cu1 C 45.0(1) 1_555 1_555 1_555 yes Fe4 Cu1 N1 134.5(1) 1_555 1_555 1_555 yes Fe4 Cu1 C 44.0(1) 1_555 1_555 1_555 yes N1 Cu1 C 174.4(1) 1_555 1_555 1_555 yes Cu1 Fe1 Fe2 94.04(2) 1_555 1_555 1_555 yes Cu1 Fe1 Fe3 57.73(2) 1_555 1_555 1_555 yes Cu1 Fe1 Fe4 58.63(1) 1_555 1_555 1_555 yes Cu1 Fe1 C 45.3(1) 1_555 1_555 1_555 yes Cu1 Fe1 C1 69.4(1) 1_555 1_555 1_555 yes Cu1 Fe1 C2 135.4(1) 1_555 1_555 1_555 yes Cu1 Fe1 C3 127.0(1) 1_555 1_555 1_555 yes Fe2 Fe1 Fe3 61.54(2) 1_555 1_555 1_555 yes Fe2 Fe1 Fe4 61.64(2) 1_555 1_555 1_555 yes Fe2 Fe1 C 48.7(1) 1_555 1_555 1_555 yes Fe2 Fe1 C1 162.9(1) 1_555 1_555 1_555 yes Fe2 Fe1 C2 90.2(1) 1_555 1_555 1_555 yes Fe2 Fe1 C3 98.9(1) 1_555 1_555 1_555 yes Fe3 Fe1 Fe4 85.13(2) 1_555 1_555 1_555 yes Fe3 Fe1 C 42.7(1) 1_555 1_555 1_555 yes Fe3 Fe1 C1 104.2(1) 1_555 1_555 1_555 yes Fe3 Fe1 C2 86.5(1) 1_555 1_555 1_555 yes Fe3 Fe1 C3 160.3(1) 1_555 1_555 1_555 yes Fe4 Fe1 C 42.5(1) 1_555 1_555 1_555 yes Fe4 Fe1 C1 110.2(1) 1_555 1_555 1_555 yes Fe4 Fe1 C2 151.2(1) 1_555 1_555 1_555 yes Fe4 Fe1 C3 83.5(1) 1_555 1_555 1_555 yes C Fe1 C1 114.7(1) 1_555 1_555 1_555 yes C Fe1 C2 123.1(1) 1_555 1_555 1_555 yes C Fe1 C3 123.8(1) 1_555 1_555 1_555 yes C1 Fe1 C2 98.5(2) 1_555 1_555 1_555 yes C1 Fe1 C3 94.8(2) 1_555 1_555 1_555 yes C2 Fe1 C3 95.9(2) 1_555 1_555 1_555 yes Fe1 Fe2 Fe3 62.21(2) 1_555 1_555 1_555 yes Fe1 Fe2 Fe4 62.16(2) 1_555 1_555 1_555 yes Fe1 Fe2 C 50.7(1) 1_555 1_555 1_555 yes Fe1 Fe2 C4 156.5(1) 1_555 1_555 1_555 yes Fe1 Fe2 C5 92.8(1) 1_555 1_555 1_555 yes Fe1 Fe2 C6 101.4(1) 1_555 1_555 1_555 yes Fe3 Fe2 Fe4 85.72(2) 1_555 1_555 1_555 yes Fe3 Fe2 C 43.0(1) 1_555 1_555 1_555 yes Fe3 Fe2 C4 105.3(1) 1_555 1_555 1_555 yes Fe3 Fe2 C5 154.2(1) 1_555 1_555 1_555 yes Fe3 Fe2 C6 84.9(1) 1_555 1_555 1_555 yes Fe4 Fe2 C 42.7(1) 1_555 1_555 1_555 yes Fe4 Fe2 C4 98.6(1) 1_555 1_555 1_555 yes Fe4 Fe2 C5 87.8(1) 1_555 1_555 1_555 yes Fe4 Fe2 C6 163.5(1) 1_555 1_555 1_555 yes C Fe2 C4 106.1(1) 1_555 1_555 1_555 yes C Fe2 C5 126.0(1) 1_555 1_555 1_555 yes C Fe2 C6 126.6(1) 1_555 1_555 1_555 yes C4 Fe2 C5 100.3(1) 1_555 1_555 1_555 yes C4 Fe2 C6 96.9(2) 1_555 1_555 1_555 yes C5 Fe2 C6 94.9(1) 1_555 1_555 1_555 yes Cu1 Fe3 Fe1 60.32(2) 1_555 1_555 1_555 yes Cu1 Fe3 Fe2 92.32(2) 1_555 1_555 1_555 yes Cu1 Fe3 C 47.0(1) 1_555 1_555 1_555 yes Cu1 Fe3 C7 108.5(1) 1_555 1_555 1_555 yes Cu1 Fe3 C8 66.8(1) 1_555 1_555 1_555 yes Cu1 Fe3 C9 146.1(1) 1_555 1_555 1_555 yes Fe1 Fe3 Fe2 56.25(1) 1_555 1_555 1_555 yes Fe1 Fe3 C 47.5(1) 1_555 1_555 1_555 yes Fe1 Fe3 C7 144.6(1) 1_555 1_555 1_555 yes Fe1 Fe3 C8 105.3(1) 1_555 1_555 1_555 yes Fe1 Fe3 C9 102.7(1) 1_555 1_555 1_555 yes Fe2 Fe3 C 46.1(1) 1_555 1_555 1_555 yes Fe2 Fe3 C7 93.6(1) 1_555 1_555 1_555 yes Fe2 Fe3 C8 158.2(1) 1_555 1_555 1_555 yes Fe2 Fe3 C9 101.8(1) 1_555 1_555 1_555 yes C Fe3 C7 99.0(1) 1_555 1_555 1_555 yes C Fe3 C8 113.8(1) 1_555 1_555 1_555 yes C Fe3 C9 143.0(1) 1_555 1_555 1_555 yes C7 Fe3 C8 98.9(2) 1_555 1_555 1_555 yes C7 Fe3 C9 101.3(2) 1_555 1_555 1_555 yes C8 Fe3 C9 93.2(2) 1_555 1_555 1_555 yes Cu1 Fe4 Fe1 59.87(2) 1_555 1_555 1_555 yes Cu1 Fe4 Fe2 91.42(2) 1_555 1_555 1_555 yes Cu1 Fe4 C 46.2(1) 1_555 1_555 1_555 yes Cu1 Fe4 C10 67.6(1) 1_555 1_555 1_555 yes Cu1 Fe4 C11 109.0(1) 1_555 1_555 1_555 yes Cu1 Fe4 C12 148.1(1) 1_555 1_555 1_555 yes Fe1 Fe4 Fe2 56.20(2) 1_555 1_555 1_555 yes Fe1 Fe4 C 47.5(1) 1_555 1_555 1_555 yes Fe1 Fe4 C10 106.5(1) 1_555 1_555 1_555 yes Fe1 Fe4 C11 145.5(1) 1_555 1_555 1_555 yes Fe1 Fe4 C12 103.1(1) 1_555 1_555 1_555 yes Fe2 Fe4 C 46.0(1) 1_555 1_555 1_555 yes Fe2 Fe4 C10 158.6(1) 1_555 1_555 1_555 yes Fe2 Fe4 C11 94.3(1) 1_555 1_555 1_555 yes Fe2 Fe4 C12 100.8(1) 1_555 1_555 1_555 yes C Fe4 C10 113.7(1) 1_555 1_555 1_555 yes C Fe4 C11 100.0(1) 1_555 1_555 1_555 yes C Fe4 C12 142.4(1) 1_555 1_555 1_555 yes C10 Fe4 C11 96.8(2) 1_555 1_555 1_555 yes C10 Fe4 C12 95.4(2) 1_555 1_555 1_555 yes C11 Fe4 C12 99.4(1) 1_555 1_555 1_555 yes Cu1 N1 C13 123.1(2) 1_555 1_555 1_555 yes Cu1 N1 C14 120.5(2) 1_555 1_555 1_555 yes C13 N1 C14 116.3(3) 1_555 1_555 1_555 yes C211 N2 C213 106.0(3) 1_555 1_555 1_555 yes C211 N2 C215 110.1(3) 1_555 1_555 1_555 yes C211 N2 C217 110.3(3) 1_555 1_555 1_555 yes C213 N2 C215 111.4(3) 1_555 1_555 1_555 yes C213 N2 C217 111.4(3) 1_555 1_555 1_555 yes C215 N2 C217 107.6(3) 1_555 1_555 1_555 yes Cu1 C Fe1 86.3(1) 1_555 1_555 1_555 yes Cu1 C Fe2 166.8(1) 1_555 1_555 1_555 yes Cu1 C Fe3 88.0(1) 1_555 1_555 1_555 yes Cu1 C Fe4 89.7(1) 1_555 1_555 1_555 yes Fe1 C Fe2 80.6(1) 1_555 1_555 1_555 yes Fe1 C Fe3 89.8(1) 1_555 1_555 1_555 yes Fe1 C Fe4 90.0(1) 1_555 1_555 1_555 yes Fe2 C Fe3 90.9(1) 1_555 1_555 1_555 yes Fe2 C Fe4 91.3(1) 1_555 1_555 1_555 yes Fe3 C Fe4 177.7(2) 1_555 1_555 1_555 yes Fe1 C1 O1 172.9(3) 1_555 1_555 1_555 yes Fe1 C2 O2 176.9(3) 1_555 1_555 1_555 yes Fe1 C3 O3 176.5(4) 1_555 1_555 1_555 yes Fe2 C4 O4 177.9(3) 1_555 1_555 1_555 yes Fe2 C5 O5 177.2(3) 1_555 1_555 1_555 yes Fe2 C6 O6 176.9(3) 1_555 1_555 1_555 yes Fe3 C7 O7 176.8(3) 1_555 1_555 1_555 yes Fe3 C8 O8 172.5(3) 1_555 1_555 1_555 yes Fe3 C9 O9 178.1(4) 1_555 1_555 1_555 yes Fe4 C10 O10 173.7(3) 1_555 1_555 1_555 yes Fe4 C11 O11 177.7(3) 1_555 1_555 1_555 yes Fe4 C12 O12 178.6(3) 1_555 1_555 1_555 yes N1 C13 C14 122.7(3) 1_555 1_555 2_565 yes N1 C13 H1 118.0 1_555 1_555 1_555 yes C14 C13 H1 119.2 2_565 1_555 1_555 yes N1 C14 C13 121.0(3) 1_555 1_555 2_565 yes N1 C14 H2 109.6 1_555 1_555 1_555 yes C13 C14 H2 122.2 2_565 1_555 1_555 yes N2 C211 C212 112.4(3) 1_555 1_555 1_555 yes N2 C211 H3 108.7 1_555 1_555 1_555 yes N2 C211 H4 108.7 1_555 1_555 1_555 yes C212 C211 H3 108.7 1_555 1_555 1_555 yes C212 C211 H4 108.7 1_555 1_555 1_555 yes H3 C211 H4 109.5 1_555 1_555 1_555 yes C211 C212 H5 109.5 1_555 1_555 1_555 yes C211 C212 H6 109.5 1_555 1_555 1_555 yes C211 C212 H7 109.5 1_555 1_555 1_555 yes H5 C212 H6 109.5 1_555 1_555 1_555 yes H5 C212 H7 109.5 1_555 1_555 1_555 yes H6 C212 H7 109.5 1_555 1_555 1_555 yes N2 C213 C214 114.2(3) 1_555 1_555 1_555 yes N2 C213 H8 108.3 1_555 1_555 1_555 yes N2 C213 H9 108.3 1_555 1_555 1_555 yes C214 C213 H8 108.3 1_555 1_555 1_555 yes C214 C213 H9 108.3 1_555 1_555 1_555 yes H8 C213 H9 109.5 1_555 1_555 1_555 yes C213 C214 H10 109.5 1_555 1_555 1_555 yes C213 C214 H11 109.5 1_555 1_555 1_555 yes C213 C214 H12 109.5 1_555 1_555 1_555 yes H10 C214 H11 109.5 1_555 1_555 1_555 yes H10 C214 H12 109.5 1_555 1_555 1_555 yes H11 C214 H12 109.5 1_555 1_555 1_555 yes N2 C215 C216 115.4(3) 1_555 1_555 1_555 yes N2 C215 H13 108.0 1_555 1_555 1_555 yes N2 C215 H14 108.0 1_555 1_555 1_555 yes C216 C215 H13 108.0 1_555 1_555 1_555 yes C216 C215 H14 108.0 1_555 1_555 1_555 yes H13 C215 H14 109.5 1_555 1_555 1_555 yes C215 C216 H15 109.5 1_555 1_555 1_555 yes C215 C216 H16 109.5 1_555 1_555 1_555 yes C215 C216 H17 109.5 1_555 1_555 1_555 yes H15 C216 H16 109.5 1_555 1_555 1_555 yes H15 C216 H17 109.5 1_555 1_555 1_555 yes H16 C216 H17 109.5 1_555 1_555 1_555 yes N2 C217 C218 114.5(3) 1_555 1_555 1_555 yes N2 C217 H18 108.2 1_555 1_555 1_555 yes N2 C217 H19 108.2 1_555 1_555 1_555 yes C218 C217 H18 108.2 1_555 1_555 1_555 yes C218 C217 H19 108.2 1_555 1_555 1_555 yes H18 C217 H19 109.5 1_555 1_555 1_555 yes C217 C218 H20 109.5 1_555 1_555 1_555 yes C217 C218 H21 109.5 1_555 1_555 1_555 yes C217 C218 H22 109.5 1_555 1_555 1_555 yes H20 C218 H21 109.5 1_555 1_555 1_555 yes H20 C218 H22 109.5 1_555 1_555 1_555 yes H21 C218 H22 109.5 1_555 1_555 1_555 yes #===END data_compound_[NEt4]5 _database_code_depnum_ccdc_archive 'CCDC 804304' #TrackingRef 'cufedimers.cif' _audit_creation_date 10-02-08 _audit_creation_method 'from The Personal SDP version 2.1.1' _chemical_formula_sum 'C26 H25 Cu Fe4 N2 O12' _chemical_formula_weight 844.43 _computing_data_collection 'APEX II (Bruker)' _computing_cell_refinement 'APEX II (Bruker)' _computing_data_reduction 'SAINT (Bruker)' _computing_structure_solution ; SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP ; _computing_structure_refinement ; Full-matrix least-squares (The Personal SDP, 1991) ; _cell_length_a 14.6999(9) _cell_length_b 12.4817(7) _cell_length_c 18.7043(11) _cell_angle_alpha 90 _cell_angle_beta 106.510(1) _cell_angle_gamma 90 _cell_volume 3290.4(3) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _cell_measurement_reflns_used 6389 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 24.0 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2(1)/n' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2+x,1/2-y,1/2+z -x,-y,-z 1/2-x,1/2+y,1/2-z _exptl_crystal_description stick _exptl_crystal_colour brown _exptl_crystal_size_max 0.480 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.140 _exptl_crystal_density_diffrn 1.705 _exptl_crystal_F_000 1696 _exptl_absorpt_coefficient_mu 2.417 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; SADABS ; _exptl_absorpt_correction_T_min 0.471 _exptl_absorpt_correction_T_max 1.000 _diffrn_ambient_temperature 296 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'APEX II CCD area detector' _diffrn_measurement_device 'SMART (Bruker)' _diffrn_measurement_method omega _diffrn_standards_number 147 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number_total 35420 _diffrn_reflns_number_independent 9504 _R_int 0.0382 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 28.00 _total_number_of_frames 1030 _time_per_frame_seconds 35 _frame_width_degrees 0.50 _detector_sample_distance_cm 5.00 _diffrn_reflns_reduction_process SAINT loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu 0 4 0.2630 1.2660 'International Tables Vol IV Table 2.2A' Fe 0 16 0.3010 0.8450 'International Tables Vol IV Table 2.2A' O 0 48 0.0080 0.0060 'International Tables Vol IV Table 2.2A' N 0 8 0.0040 0.0030 'International Tables Vol IV Table 2.2A' C 0 104 0.0020 0.0020 'International Tables Vol IV Table 2.2A' H 0 100 0.0000 0.0000 'International Tables Vol IV Table 2.2A' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol Cu 0.19864(2) -0.09193(2) -0.08326(2) 1.00 0.06181(7) Uani Cu Fe1 0.21492(2) -0.33742(2) -0.12293(2) 1.00 0.04913(6) Uani Fe Fe2 0.10183(2) -0.35545(3) -0.04401(2) 1.00 0.05170(6) Uani Fe Fe3 0.26369(2) -0.24582(2) 0.01011(2) 1.00 0.04939(7) Uani Fe Fe4 0.06076(2) -0.21326(3) -0.15518(2) 1.00 0.06039(8) Uani Fe O1 0.3197(1) -0.2200(2) -0.20884(9) 1.00 0.0908(4) Uani O O2 0.3637(1) -0.4892(1) -0.0517(1) 1.00 0.0897(5) Uani O O3 0.1147(1) -0.4948(2) -0.2319(1) 1.00 0.1093(5) Uani O O4 0.0027(1) -0.2707(2) 0.0581(1) 1.00 0.1097(4) Uani O O5 -0.0491(1) -0.4844(2) -0.1396(1) 1.00 0.1421(6) Uani O O6 0.1906(1) -0.5452(1) 0.0367(1) 1.00 0.1182(6) Uani O O7 0.2169(1) -0.1071(2) 0.1193(1) 1.00 0.1085(4) Uani O O8 0.4295(1) -0.1346(2) -0.0074(1) 1.00 0.0942(4) Uani O O9 0.3735(2) -0.4037(2) 0.1167(1) 1.00 0.1241(7) Uani O O10 0.1024(2) -0.0589(2) -0.2588(1) 1.00 0.1254(6) Uani O O11 -0.0751(1) -0.1000(2) -0.0968(1) 1.00 0.1208(5) Uani O O12 -0.0662(2) -0.3345(2) -0.2779(1) 1.00 0.1426(7) Uani O N1 0.2390(1) 0.0523(1) -0.0947(1) 1.00 0.0642(5) Uani N N2 0.6134(1) -0.2395(1) -0.18189(9) 1.00 0.0538(4) Uani N C 0.1598(1) -0.2311(2) -0.0709(1) 1.00 0.0509(5) Uani C C1 0.2777(1) -0.2651(2) -0.1750(1) 1.00 0.0619(5) Uani C C2 0.3055(2) -0.4270(2) -0.0771(1) 1.00 0.0633(5) Uani C C3 0.1519(2) -0.4307(2) -0.1897(1) 1.00 0.0717(5) Uani C C4 0.0414(2) -0.3045(2) 0.0181(1) 1.00 0.0676(5) Uani C C5 0.0099(2) -0.4311(2) -0.1035(1) 1.00 0.0866(6) Uani C C6 0.1581(2) -0.4686(2) 0.0063(1) 1.00 0.0752(6) Uani C C7 0.2353(2) -0.1632(2) 0.0767(1) 1.00 0.0667(5) Uani C C8 0.3627(2) -0.1774(2) -0.0013(1) 1.00 0.0634(5) Uani C C9 0.3301(2) -0.3440(2) 0.0739(1) 1.00 0.0755(7) Uani C C10 0.0891(2) -0.1176(2) -0.2156(1) 1.00 0.0841(7) Uani C C11 -0.0221(2) -0.1445(2) -0.1218(1) 1.00 0.0803(7) Uani C C12 -0.0172(2) -0.2886(2) -0.2293(2) 1.00 0.0928(8) Uani C C13 0.3152(2) 0.0715(2) -0.1168(1) 1.00 0.0835(6) Uani C C14 0.3452(2) 0.1729(2) -0.1267(1) 1.00 0.0959(7) Uani C C15 0.2934(2) 0.2573(2) -0.1132(1) 1.00 0.1026(9) Uani C C16 0.2161(2) 0.2397(2) -0.0902(2) 1.00 0.1006(8) Uani C C17 0.1910(2) 0.1371(2) -0.0809(1) 1.00 0.0823(7) Uani C C111 0.5628(2) -0.1359(2) -0.1748(1) 1.00 0.0842(7) Uani C C112 0.6059(3) -0.0731(3) -0.1073(2) 1.00 0.158(1) Uani C C113 0.5495(2) -0.2919(2) -0.2517(1) 1.00 0.0993(7) Uani C C114 0.5832(3) -0.4012(3) -0.2692(2) 1.00 0.191(1) Uani C C115 0.6204(2) -0.3119(2) -0.1153(1) 1.00 0.0921(7) Uani C C116 0.5292(2) -0.3427(2) -0.1008(1) 1.00 0.0850(6) Uani C C117 0.7108(2) -0.2223(3) -0.1872(2) 1.00 0.1099(7) Uani C C118 0.7168(2) -0.1481(3) -0.2526(2) 1.00 0.1044(7) Uani C H1 0.3515 0.0111 -0.1265 1.00 0.0918 Uiso H H2 0.4016 0.1844 -0.1428 1.00 0.1055 Uiso H H3 0.3125 0.3301 -0.1202 1.00 0.1129 Uiso H H4 0.1788 0.2992 -0.0804 1.00 0.1106 Uiso H H5 0.1357 0.1247 -0.0634 1.00 0.0906 Uiso H H6 0.4984 -0.1535 -0.1752 1.00 0.0926 Uiso H H7 0.5615 -0.0916 -0.2177 1.00 0.0926 Uiso H H8 0.5690 -0.0086 -0.1076 1.00 0.1740 Uiso H H9 0.6071 -0.1155 -0.0636 1.00 0.1740 Uiso H H10 0.6702 -0.0536 -0.1061 1.00 0.1740 Uiso H H11 0.5461 -0.2449 -0.2937 1.00 0.1092 Uiso H H12 0.4868 -0.3000 -0.2451 1.00 0.1092 Uiso H H13 0.5391 -0.4293 -0.3142 1.00 0.2110 Uiso H H14 0.6457 -0.3946 -0.2766 1.00 0.2110 Uiso H H15 0.5864 -0.4497 -0.2280 1.00 0.2110 Uiso H H16 0.6588 -0.2753 -0.0713 1.00 0.1012 Uiso H H17 0.6520 -0.3773 -0.1230 1.00 0.1012 Uiso H H18 0.5422 -0.3887 -0.0572 1.00 0.0935 Uiso H H19 0.4964 -0.2787 -0.0920 1.00 0.0935 Uiso H H20 0.4897 -0.3807 -0.1437 1.00 0.0935 Uiso H H21 0.7374 -0.2914 -0.1938 1.00 0.1209 Uiso H H22 0.7481 -0.1903 -0.1409 1.00 0.1209 Uiso H H23 0.7826 -0.1407 -0.2524 1.00 0.1148 Uiso H H24 0.6805 -0.1792 -0.2996 1.00 0.1148 Uiso H H25 0.6912 -0.0781 -0.2466 1.00 0.1148 Uiso H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Cu 0.0648(2) 0.0489(2) 0.0666(2) -0.0037(1) 0.0147(1) 0.0079(1) Cu Fe1 0.0469(2) 0.0526(2) 0.0485(1) -0.0041(1) 0.0145(1) -0.0015(1) Fe Fe2 0.0489(2) 0.0523(2) 0.0564(2) -0.0026(1) 0.0190(1) 0.0028(1) Fe Fe3 0.0501(2) 0.0444(2) 0.0483(2) 0.0018(1) 0.0054(1) -0.0013(1) Fe Fe4 0.0504(2) 0.0593(2) 0.0613(2) 0.0027(2) -0.0006(2) 0.0083(2) Fe O1 0.073(1) 0.120(1) 0.086(1) -0.012(1) 0.0323(8) 0.026(1) O O2 0.093(1) 0.072(1) 0.104(1) 0.0271(9) 0.0274(9) 0.010(1) O O3 0.095(1) 0.115(1) 0.117(1) -0.030(1) 0.029(1) -0.060(1) O O4 0.111(1) 0.133(2) 0.106(1) 0.019(1) 0.0648(8) -0.010(1) O O5 0.150(1) 0.176(2) 0.096(1) -0.111(1) 0.029(1) -0.017(1) O O6 0.094(1) 0.081(1) 0.183(2) 0.021(1) 0.045(1) 0.059(1) O O7 0.121(1) 0.121(1) 0.095(1) 0.008(1) 0.0485(9) -0.036(1) O O8 0.0620(9) 0.103(1) 0.120(1) -0.020(1) 0.0296(9) -0.021(1) O O9 0.153(2) 0.081(1) 0.101(1) 0.035(1) -0.026(1) 0.014(1) O O10 0.135(2) 0.142(2) 0.089(1) -0.011(1) 0.016(1) 0.054(1) O O11 0.093(1) 0.115(2) 0.161(2) 0.039(1) 0.047(1) 0.019(1) O O12 0.134(2) 0.122(2) 0.115(2) -0.006(2) -0.056(1) -0.018(1) O N1 0.071(1) 0.052(1) 0.064(1) -0.008(1) 0.0111(9) 0.0086(9) N N2 0.055(1) 0.049(1) 0.0523(9) 0.0104(8) 0.0078(8) 0.0059(9) N C 0.050(1) 0.045(1) 0.055(1) 0.004(1) 0.0100(9) 0.003(1) C C1 0.051(1) 0.079(2) 0.055(1) -0.002(1) 0.013(1) 0.003(1) C C2 0.062(1) 0.062(1) 0.070(1) -0.002(1) 0.024(1) -0.002(1) C C3 0.060(1) 0.080(2) 0.074(1) -0.011(1) 0.022(1) -0.015(1) C C4 0.060(1) 0.076(2) 0.069(1) 0.004(1) 0.023(1) 0.003(1) C C5 0.093(2) 0.106(2) 0.066(1) -0.041(1) 0.032(1) 0.001(1) C C6 0.062(1) 0.071(2) 0.099(2) 0.000(1) 0.034(1) 0.017(1) C C7 0.067(1) 0.070(2) 0.062(1) -0.001(1) 0.016(1) -0.001(1) C C8 0.058(1) 0.063(1) 0.065(1) 0.002(1) 0.011(1) -0.014(1) C C9 0.087(2) 0.057(1) 0.067(2) 0.007(1) -0.004(1) -0.004(1) C C10 0.075(2) 0.096(2) 0.071(2) 0.007(2) 0.003(1) 0.020(2) C C11 0.060(1) 0.076(2) 0.098(2) 0.013(1) 0.011(1) 0.018(2) C C12 0.084(2) 0.085(2) 0.084(2) 0.006(2) -0.016(2) 0.008(2) C C13 0.097(2) 0.072(2) 0.089(2) -0.005(1) 0.039(1) 0.014(1) C C14 0.114(2) 0.088(2) 0.089(2) -0.029(2) 0.035(1) 0.013(2) C C15 0.160(3) 0.062(2) 0.078(2) -0.036(2) 0.020(2) -0.005(1) C C16 0.143(2) 0.059(2) 0.106(2) -0.002(2) 0.045(2) -0.006(2) C C17 0.089(2) 0.063(2) 0.093(2) 0.001(1) 0.022(1) 0.004(1) C C111 0.096(2) 0.059(2) 0.099(2) 0.010(1) 0.031(1) 0.007(1) C C112 0.246(4) 0.101(2) 0.146(3) -0.073(2) 0.085(2) -0.054(2) C C113 0.124(2) 0.100(2) 0.075(2) -0.035(2) 0.030(1) -0.017(2) C C114 0.359(4) 0.084(2) 0.206(2) -0.046(3) 0.199(2) -0.055(2) C C115 0.100(2) 0.090(2) 0.083(2) 0.023(2) 0.020(1) 0.028(2) C C116 0.093(2) 0.084(2) 0.085(2) 0.009(2) 0.037(1) 0.027(1) C C117 0.064(2) 0.137(3) 0.132(2) 0.006(2) 0.034(1) 0.021(2) C C118 0.087(2) 0.121(2) 0.118(2) -0.014(2) 0.050(1) 0.018(2) C _refine_special_details ;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)] (refinement on F^2^) \s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^ P = 0.0200 ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 9504 _refine_ls_number_parameters 406 _refine_ls_number_constraints 0 _refine_ls_number_restraints 0 _refine_ls_R2_factor_all 0.051 _refine_ls_R2_factor_gt 0.051 _refine_ls_wR2_factor_ref 0.069 _refine_ls_R1_factor_((I>2\s(I)) 0.034 _reflections_with_I>2\s(I) 4909 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.001 _refine_ls_goodness_of_fit_all 0.960 _refine_ls_goodness_of_fit_ref 0.960 _refine_diff_density_max 0.581 _refine_diff_density_min -0.502 _refine_diff_density_esd 0.273 _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.990 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu Fe1 3.1777(4) 1_555 1_555 yes Cu Fe3 2.589(1) 1_555 1_555 yes Cu Fe4 2.581(1) 1_555 1_555 yes Cu N1 1.926(2) 1_555 1_555 yes Cu C 1.863(2) 1_555 1_555 yes Fe1 Fe2 2.527(1) 1_555 1_555 yes Fe1 Fe3 2.646(1) 1_555 1_555 yes Fe1 Fe4 2.669(1) 1_555 1_555 yes Fe1 C 1.953(2) 1_555 1_555 yes Fe1 C1 1.768(2) 1_555 1_555 yes Fe1 C2 1.763(2) 1_555 1_555 yes Fe1 C3 1.766(2) 1_555 1_555 yes Fe2 Fe3 2.681(1) 1_555 1_555 yes Fe2 Fe4 2.669(1) 1_555 1_555 yes Fe2 C 1.906(2) 1_555 1_555 yes Fe2 C4 1.769(3) 1_555 1_555 yes Fe2 C5 1.761(2) 1_555 1_555 yes Fe2 C6 1.767(2) 1_555 1_555 yes Fe3 C 1.830(2) 1_555 1_555 yes Fe3 C7 1.756(3) 1_555 1_555 yes Fe3 C8 1.752(2) 1_555 1_555 yes Fe3 C9 1.794(2) 1_555 1_555 yes Fe4 C 1.830(2) 1_555 1_555 yes Fe4 C10 1.774(3) 1_555 1_555 yes Fe4 C11 1.745(3) 1_555 1_555 yes Fe4 C12 1.793(3) 1_555 1_555 yes O1 C1 1.150(3) 1_555 1_555 yes O2 C2 1.153(3) 1_555 1_555 yes O3 C3 1.147(3) 1_555 1_555 yes O4 C4 1.141(3) 1_555 1_555 yes O5 C5 1.148(3) 1_555 1_555 yes O6 C6 1.145(3) 1_555 1_555 yes O7 C7 1.150(3) 1_555 1_555 yes O8 C8 1.152(3) 1_555 1_555 yes O9 C9 1.146(3) 1_555 1_555 yes O10 C10 1.147(4) 1_555 1_555 yes O11 C11 1.157(4) 1_555 1_555 yes O12 C12 1.141(3) 1_555 1_555 yes N1 C13 1.323(4) 1_555 1_555 yes N1 C17 1.338(3) 1_555 1_555 yes N2 C111 1.516(3) 1_555 1_555 yes N2 C113 1.522(3) 1_555 1_555 yes N2 C115 1.517(3) 1_555 1_555 yes N2 C117 1.478(3) 1_555 1_555 yes C13 C14 1.370(4) 1_555 1_555 yes C13 H1 0.970 1_555 1_555 yes C14 C15 1.365(4) 1_555 1_555 yes C14 H2 0.970 1_555 1_555 yes C15 C16 1.343(5) 1_555 1_555 yes C15 H3 0.970 1_555 1_555 yes C16 C17 1.358(4) 1_555 1_555 yes C16 H4 0.970 1_555 1_555 yes C17 H5 0.970 1_555 1_555 yes C111 C112 1.469(4) 1_555 1_555 yes C111 H6 0.970 1_555 1_555 yes C111 H7 0.970 1_555 1_555 yes C112 H8 0.970 1_555 1_555 yes C112 H9 0.970 1_555 1_555 yes C112 H10 0.970 1_555 1_555 yes C113 C114 1.520(5) 1_555 1_555 yes C113 H11 0.970 1_555 1_555 yes C113 H12 0.970 1_555 1_555 yes C114 H13 0.970 1_555 1_555 yes C114 H14 0.970 1_555 1_555 yes C114 H15 0.970 1_555 1_555 yes C115 C116 1.493(4) 1_555 1_555 yes C115 H16 0.970 1_555 1_555 yes C115 H17 0.970 1_555 1_555 yes C116 H18 0.970 1_555 1_555 yes C116 H19 0.970 1_555 1_555 yes C116 H20 0.970 1_555 1_555 yes C117 C118 1.558(5) 1_555 1_555 yes C117 H21 0.970 1_555 1_555 yes C117 H22 0.970 1_555 1_555 yes C118 H23 0.970 1_555 1_555 yes C118 H24 0.970 1_555 1_555 yes C118 H25 0.970 1_555 1_555 yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Fe1 Cu Fe3 53.44(1) 1_555 1_555 1_555 yes Fe1 Cu Fe4 54.03(1) 1_555 1_555 1_555 yes Fe1 Cu N1 146.0(1) 1_555 1_555 1_555 yes Fe1 Cu C 34.5(1) 1_555 1_555 1_555 yes Fe3 Cu Fe4 90.06(1) 1_555 1_555 1_555 yes Fe3 Cu N1 134.6(1) 1_555 1_555 1_555 yes Fe3 Cu C 44.94(5) 1_555 1_555 1_555 yes Fe4 Cu N1 135.4(1) 1_555 1_555 1_555 yes Fe4 Cu C 45.1(1) 1_555 1_555 1_555 yes N1 Cu C 179.3(1) 1_555 1_555 1_555 yes Cu Fe1 Fe2 81.01(1) 1_555 1_555 1_555 yes Cu Fe1 Fe3 51.82(1) 1_555 1_555 1_555 yes Cu Fe1 Fe4 51.50(1) 1_555 1_555 1_555 yes Cu Fe1 C 32.7(1) 1_555 1_555 1_555 yes Cu Fe1 C1 73.9(1) 1_555 1_555 1_555 yes Cu Fe1 C2 126.5(1) 1_555 1_555 1_555 yes Cu Fe1 C3 137.9(1) 1_555 1_555 1_555 yes Fe2 Fe1 Fe3 62.39(1) 1_555 1_555 1_555 yes Fe2 Fe1 Fe4 61.74(1) 1_555 1_555 1_555 yes Fe2 Fe1 C 48.3(1) 1_555 1_555 1_555 yes Fe2 Fe1 C1 154.2(1) 1_555 1_555 1_555 yes Fe2 Fe1 C2 101.0(1) 1_555 1_555 1_555 yes Fe2 Fe1 C3 93.1(1) 1_555 1_555 1_555 yes Fe3 Fe1 Fe4 86.98(1) 1_555 1_555 1_555 yes Fe3 Fe1 C 43.7(1) 1_555 1_555 1_555 yes Fe3 Fe1 C1 104.6(1) 1_555 1_555 1_555 yes Fe3 Fe1 C2 81.5(1) 1_555 1_555 1_555 yes Fe3 Fe1 C3 153.9(1) 1_555 1_555 1_555 yes Fe4 Fe1 C 43.3(1) 1_555 1_555 1_555 yes Fe4 Fe1 C1 97.0(1) 1_555 1_555 1_555 yes Fe4 Fe1 C2 162.4(1) 1_555 1_555 1_555 yes Fe4 Fe1 C3 89.0(1) 1_555 1_555 1_555 yes C Fe1 C1 106.4(1) 1_555 1_555 1_555 yes C Fe1 C2 123.5(1) 1_555 1_555 1_555 yes C Fe1 C3 126.3(1) 1_555 1_555 1_555 yes C1 Fe1 C2 98.7(1) 1_555 1_555 1_555 yes C1 Fe1 C3 101.4(1) 1_555 1_555 1_555 yes C2 Fe1 C3 95.6(1) 1_555 1_555 1_555 yes Fe1 Fe2 Fe3 60.97(1) 1_555 1_555 1_555 yes Fe1 Fe2 Fe4 61.74(1) 1_555 1_555 1_555 yes Fe1 Fe2 C 49.9(1) 1_555 1_555 1_555 yes Fe1 Fe2 C4 152.6(1) 1_555 1_555 1_555 yes Fe1 Fe2 C5 101.1(1) 1_555 1_555 1_555 yes Fe1 Fe2 C6 95.5(1) 1_555 1_555 1_555 yes Fe3 Fe2 Fe4 86.26(1) 1_555 1_555 1_555 yes Fe3 Fe2 C 43.0(1) 1_555 1_555 1_555 yes Fe3 Fe2 C4 97.2(1) 1_555 1_555 1_555 yes Fe3 Fe2 C5 162.1(1) 1_555 1_555 1_555 yes Fe3 Fe2 C6 88.6(1) 1_555 1_555 1_555 yes Fe4 Fe2 C 43.3(1) 1_555 1_555 1_555 yes Fe4 Fe2 C4 103.1(1) 1_555 1_555 1_555 yes Fe4 Fe2 C5 84.3(1) 1_555 1_555 1_555 yes Fe4 Fe2 C6 156.1(1) 1_555 1_555 1_555 yes C Fe2 C4 103.0(1) 1_555 1_555 1_555 yes C Fe2 C5 126.2(1) 1_555 1_555 1_555 yes C Fe2 C6 128.0(1) 1_555 1_555 1_555 yes C4 Fe2 C5 99.8(1) 1_555 1_555 1_555 yes C4 Fe2 C6 100.6(1) 1_555 1_555 1_555 yes C5 Fe2 C6 93.8(1) 1_555 1_555 1_555 yes Cu Fe3 Fe1 74.74(1) 1_555 1_555 1_555 yes Cu Fe3 Fe2 90.34(1) 1_555 1_555 1_555 yes Cu Fe3 C 46.0(1) 1_555 1_555 1_555 yes Cu Fe3 C7 85.7(1) 1_555 1_555 1_555 yes Cu Fe3 C8 73.5(1) 1_555 1_555 1_555 yes Cu Fe3 C9 169.2(1) 1_555 1_555 1_555 yes Fe1 Fe3 Fe2 56.64(1) 1_555 1_555 1_555 yes Fe1 Fe3 C 47.6(1) 1_555 1_555 1_555 yes Fe1 Fe3 C7 149.9(1) 1_555 1_555 1_555 yes Fe1 Fe3 C8 96.2(1) 1_555 1_555 1_555 yes Fe1 Fe3 C9 106.3(1) 1_555 1_555 1_555 yes Fe2 Fe3 C 45.3(1) 1_555 1_555 1_555 yes Fe2 Fe3 C7 101.7(1) 1_555 1_555 1_555 yes Fe2 Fe3 C8 151.8(1) 1_555 1_555 1_555 yes Fe2 Fe3 C9 99.2(1) 1_555 1_555 1_555 yes C Fe3 C7 102.5(1) 1_555 1_555 1_555 yes C Fe3 C8 112.1(1) 1_555 1_555 1_555 yes C Fe3 C9 142.0(1) 1_555 1_555 1_555 yes C7 Fe3 C8 100.0(1) 1_555 1_555 1_555 yes C7 Fe3 C9 97.2(1) 1_555 1_555 1_555 yes C8 Fe3 C9 95.7(1) 1_555 1_555 1_555 yes Cu Fe4 Fe1 74.48(1) 1_555 1_555 1_555 yes Cu Fe4 Fe2 90.79(1) 1_555 1_555 1_555 yes Cu Fe4 C 46.2(1) 1_555 1_555 1_555 yes Cu Fe4 C10 69.2(1) 1_555 1_555 1_555 yes Cu Fe4 C11 92.8(1) 1_555 1_555 1_555 yes Cu Fe4 C12 160.9(1) 1_555 1_555 1_555 yes Fe1 Fe4 Fe2 56.52(1) 1_555 1_555 1_555 yes Fe1 Fe4 C 47.0(1) 1_555 1_555 1_555 yes Fe1 Fe4 C10 101.4(1) 1_555 1_555 1_555 yes Fe1 Fe4 C11 147.0(1) 1_555 1_555 1_555 yes Fe1 Fe4 C12 100.7(1) 1_555 1_555 1_555 yes Fe2 Fe4 C 45.6(1) 1_555 1_555 1_555 yes Fe2 Fe4 C10 154.4(1) 1_555 1_555 1_555 yes Fe2 Fe4 C11 94.3(1) 1_555 1_555 1_555 yes Fe2 Fe4 C12 101.9(1) 1_555 1_555 1_555 yes C Fe4 C10 110.9(1) 1_555 1_555 1_555 yes C Fe4 C11 102.5(1) 1_555 1_555 1_555 yes C Fe4 C12 141.2(1) 1_555 1_555 1_555 yes C10 Fe4 C11 102.2(1) 1_555 1_555 1_555 yes C10 Fe4 C12 94.3(1) 1_555 1_555 1_555 yes C11 Fe4 C12 100.2(1) 1_555 1_555 1_555 yes Cu N1 C13 121.3(2) 1_555 1_555 1_555 yes Cu N1 C17 121.5(2) 1_555 1_555 1_555 yes C13 N1 C17 117.2(2) 1_555 1_555 1_555 yes C111 N2 C113 104.0(2) 1_555 1_555 1_555 yes C111 N2 C115 110.9(2) 1_555 1_555 1_555 yes C111 N2 C117 113.0(2) 1_555 1_555 1_555 yes C113 N2 C115 109.3(2) 1_555 1_555 1_555 yes C113 N2 C117 112.2(2) 1_555 1_555 1_555 yes C115 N2 C117 107.5(2) 1_555 1_555 1_555 yes Cu C Fe1 112.7(1) 1_555 1_555 1_555 yes Cu C Fe2 165.5(1) 1_555 1_555 1_555 yes Cu C Fe3 89.0(1) 1_555 1_555 1_555 yes Cu C Fe4 88.7(1) 1_555 1_555 1_555 yes Fe1 C Fe2 81.8(1) 1_555 1_555 1_555 yes Fe1 C Fe3 88.7(1) 1_555 1_555 1_555 yes Fe1 C Fe4 89.7(1) 1_555 1_555 1_555 yes Fe2 C Fe3 91.7(1) 1_555 1_555 1_555 yes Fe2 C Fe4 91.2(1) 1_555 1_555 1_555 yes Fe3 C Fe4 176.4(1) 1_555 1_555 1_555 yes Fe1 C1 O1 178.5(2) 1_555 1_555 1_555 yes Fe1 C2 O2 175.3(2) 1_555 1_555 1_555 yes Fe1 C3 O3 176.6(2) 1_555 1_555 1_555 yes Fe2 C4 O4 179.4(2) 1_555 1_555 1_555 yes Fe2 C5 O5 176.5(2) 1_555 1_555 1_555 yes Fe2 C6 O6 176.3(2) 1_555 1_555 1_555 yes Fe3 C7 O7 178.4(2) 1_555 1_555 1_555 yes Fe3 C8 O8 177.9(2) 1_555 1_555 1_555 yes Fe3 C9 O9 177.2(2) 1_555 1_555 1_555 yes Fe4 C10 O10 175.1(2) 1_555 1_555 1_555 yes Fe4 C11 O11 177.4(2) 1_555 1_555 1_555 yes Fe4 C12 O12 178.0(3) 1_555 1_555 1_555 yes N1 C13 C14 122.9(3) 1_555 1_555 1_555 yes N1 C13 H1 118.5 1_555 1_555 1_555 yes C14 C13 H1 118.5 1_555 1_555 1_555 yes C13 C14 C15 118.1(3) 1_555 1_555 1_555 yes C13 C14 H2 121.0 1_555 1_555 1_555 yes C15 C14 H2 121.0 1_555 1_555 1_555 yes C14 C15 C16 120.0(3) 1_555 1_555 1_555 yes C14 C15 H3 120.0 1_555 1_555 1_555 yes C16 C15 H3 120.0 1_555 1_555 1_555 yes C15 C16 C17 118.8(3) 1_555 1_555 1_555 yes C15 C16 H4 120.6 1_555 1_555 1_555 yes C17 C16 H4 120.6 1_555 1_555 1_555 yes N1 C17 C16 123.0(3) 1_555 1_555 1_555 yes N1 C17 H5 118.5 1_555 1_555 1_555 yes C16 C17 H5 118.5 1_555 1_555 1_555 yes N2 C111 C112 115.3(2) 1_555 1_555 1_555 yes N2 C111 H6 108.0 1_555 1_555 1_555 yes N2 C111 H7 108.0 1_555 1_555 1_555 yes C112 C111 H6 108.0 1_555 1_555 1_555 yes C112 C111 H7 108.0 1_555 1_555 1_555 yes H6 C111 H7 109.5 1_555 1_555 1_555 yes C111 C112 H8 109.5 1_555 1_555 1_555 yes C111 C112 H9 109.5 1_555 1_555 1_555 yes C111 C112 H10 109.5 1_555 1_555 1_555 yes H8 C112 H9 109.5 1_555 1_555 1_555 yes H8 C112 H10 109.5 1_555 1_555 1_555 yes H9 C112 H10 109.5 1_555 1_555 1_555 yes N2 C113 C114 114.3(2) 1_555 1_555 1_555 yes N2 C113 H11 108.3 1_555 1_555 1_555 yes N2 C113 H12 108.3 1_555 1_555 1_555 yes C114 C113 H11 108.3 1_555 1_555 1_555 yes C114 C113 H12 108.3 1_555 1_555 1_555 yes H11 C113 H12 109.5 1_555 1_555 1_555 yes C113 C114 H13 109.5 1_555 1_555 1_555 yes C113 C114 H14 109.5 1_555 1_555 1_555 yes C113 C114 H15 109.5 1_555 1_555 1_555 yes H13 C114 H14 109.5 1_555 1_555 1_555 yes H13 C114 H15 109.5 1_555 1_555 1_555 yes H14 C114 H15 109.5 1_555 1_555 1_555 yes N2 C115 C116 116.6(2) 1_555 1_555 1_555 yes N2 C115 H16 107.7 1_555 1_555 1_555 yes N2 C115 H17 107.7 1_555 1_555 1_555 yes C116 C115 H16 107.7 1_555 1_555 1_555 yes C116 C115 H17 107.7 1_555 1_555 1_555 yes H16 C115 H17 109.5 1_555 1_555 1_555 yes C115 C116 H18 109.5 1_555 1_555 1_555 yes C115 C116 H19 109.5 1_555 1_555 1_555 yes C115 C116 H20 109.5 1_555 1_555 1_555 yes H18 C116 H19 109.5 1_555 1_555 1_555 yes H18 C116 H20 109.5 1_555 1_555 1_555 yes H19 C116 H20 109.5 1_555 1_555 1_555 yes N2 C117 C118 114.3(2) 1_555 1_555 1_555 yes N2 C117 H21 108.2 1_555 1_555 1_555 yes N2 C117 H22 108.2 1_555 1_555 1_555 yes C118 C117 H21 108.2 1_555 1_555 1_555 yes C118 C117 H22 108.2 1_555 1_555 1_555 yes H21 C117 H22 109.5 1_555 1_555 1_555 yes C117 C118 H23 109.5 1_555 1_555 1_555 yes C117 C118 H24 109.5 1_555 1_555 1_555 yes C117 C118 H25 109.5 1_555 1_555 1_555 yes H23 C118 H24 109.5 1_555 1_555 1_555 yes H23 C118 H25 109.5 1_555 1_555 1_555 yes H24 C118 H25 109.5 1_555 1_555 1_555 yes #===END data__compound_[P(Ph)4]6 _database_code_depnum_ccdc_archive 'CCDC 804305' #TrackingRef 'cufedimers.cif' _audit_creation_date 99-02-08 _audit_creation_method 'from The Personal SDP version 2.1.1' _chemical_formula_sum 'C47 H40 Cu3 Fe4 N2 O12 P S4' _chemical_formula_weight 1398.11 _computing_data_collection 'APEX II (Bruker)' _computing_cell_refinement 'APEX II (Bruker)' _computing_data_reduction 'SAINT (Bruker)' _computing_structure_solution ; SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP ; _computing_structure_refinement ; Full-matrix least-squares (The Personal SDP, 1991) ; _cell_length_a 20.3661(10) _cell_length_b 18.7116(9) _cell_length_c 28.4567(14) _cell_angle_alpha 90 _cell_angle_beta 95.720(1) _cell_angle_gamma 90 _cell_volume 10790.4(9) _cell_formula_units_Z 8 _cell_measurement_temperature 150 _cell_measurement_reflns_used 9856 _cell_measurement_theta_min 3 _cell_measurement_theta_max 28 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,+y,1/2-z -x,-y,-z +x,-y,1/2+z 1/2+x,1/2+y,+z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z _exptl_crystal_description plate _exptl_crystal_colour black _exptl_crystal_size_max 0.330 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.080 _exptl_crystal_density_diffrn 1.721 _exptl_crystal_F_000 5616 _exptl_absorpt_coefficient_mu 2.449 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; SADABS ; _exptl_absorpt_correction_T_min 0.641 _exptl_absorpt_correction_T_max 1.000 _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'APEX II CCD area detector' _diffrn_measurement_device 'APEX II (Bruker)' _diffrn_measurement_method omega _diffrn_standards_number 203 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number_total 83984 _diffrn_reflns_number_independent 14342 _R_int 0.0450 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 28.00 _total_number_of_frames 3000 _time_per_frame_seconds 20 _frame_width_degrees 0.30 _detector_sample_distance_cm 6.00 _diffrn_reflns_reduction_process SAINT loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu 0 24 0.2630 1.2660 'International Tables Vol IV Table 2.2A' Fe 0 32 0.3010 0.8450 'International Tables Vol IV Table 2.2A' S 0 32 0.1100 0.1240 'International Tables Vol IV Table 2.2A' P 0 8 0.0900 0.0950 'International Tables Vol IV Table 2.2A' O 0 96 0.0080 0.0060 'International Tables Vol IV Table 2.2A' N 0 16 0.0040 0.0030 'International Tables Vol IV Table 2.2A' C 0 376 0.0020 0.0020 'International Tables Vol IV Table 2.2A' H 0 320 0.0000 0.0000 'International Tables Vol IV Table 2.2A' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol Cu1 -0.21252(1) 0.47861(1) 0.071637(9) 1.00 0.02061(5) Uani Cu Cu2 -0.19087(1) 0.55384(1) 0.149684(9) 1.00 0.02107(5) Uani Cu Cu3 -0.32446(1) 0.53353(1) 0.10700(1) 1.00 0.02999(6) Uani Cu Fe1 -0.06926(1) 0.44828(2) 0.08161(1) 1.00 0.01679(5) Uani Fe Fe2 -0.05915(1) 0.52888(2) 0.15442(1) 1.00 0.01692(5) Uani Fe Fe3 -0.12327(1) 0.57990(2) 0.07379(1) 1.00 0.01730(6) Uani Fe Fe4 -0.14606(1) 0.42033(2) 0.14874(1) 1.00 0.01648(5) Uani Fe S1 -0.29967(3) 0.44915(3) 0.02460(2) 1.00 0.0265(1) Uani S S2 -0.24833(3) 0.61510(3) 0.19591(2) 1.00 0.0314(1) Uani S S3 -0.35749(3) 0.42293(3) 0.11532(2) 1.00 0.0290(1) Uani S S4 -0.33149(3) 0.64938(3) 0.10503(2) 1.00 0.0282(1) Uani S P1 0.60942(3) 0.46088(3) 0.35288(2) 1.00 0.0198(1) Uani P O1 -0.12734(7) 0.38144(8) -0.00611(5) 1.00 0.0284(3) Uani O O2 0.05571(7) 0.49951(9) 0.05146(5) 1.00 0.0357(3) Uani O O3 -0.00880(7) 0.31187(8) 0.11141(6) 1.00 0.0363(4) Uani O O4 -0.08655(7) 0.58043(8) 0.24776(5) 1.00 0.0306(3) Uani O O5 0.05704(7) 0.44350(8) 0.18779(6) 1.00 0.0357(4) Uani O O6 0.01762(7) 0.65664(8) 0.13958(6) 1.00 0.0403(4) Uani O O7 -0.17534(8) 0.71821(8) 0.10097(6) 1.00 0.0382(4) Uani O O8 -0.20977(8) 0.58189(9) -0.01458(5) 1.00 0.0447(4) Uani O O9 -0.02112(8) 0.64812(9) 0.02274(6) 1.00 0.0427(4) Uani O O10 -0.20491(7) 0.29816(8) 0.09603(6) 1.00 0.0351(4) Uani O O11 -0.24642(8) 0.42784(8) 0.21510(5) 1.00 0.0346(3) Uani O O12 -0.05742(8) 0.33789(9) 0.21632(6) 1.00 0.0414(4) Uani O N1 -0.35975(8) 0.32902(9) 0.04567(7) 1.00 0.0304(4) Uani N N2 -0.30767(8) 0.73783(9) 0.17697(6) 1.00 0.0272(4) Uani N C -0.13499(9) 0.5011(1) 0.11219(7) 1.00 0.0149(3) Uani C C1 -0.10707(9) 0.4098(1) 0.02780(7) 1.00 0.0204(4) Uani C C2 0.0057(1) 0.4820(1) 0.06248(7) 1.00 0.0241(4) Uani C C3 -0.0337(1) 0.3657(1) 0.10152(7) 1.00 0.0252(4) Uani C C4 -0.07958(9) 0.5606(1) 0.21039(7) 1.00 0.0208(4) Uani C C5 0.0108(1) 0.4753(1) 0.17435(7) 1.00 0.0242(4) Uani C C6 -0.0142(1) 0.6063(1) 0.14250(7) 1.00 0.0257(4) Uani C C7 -0.1563(1) 0.6623(1) 0.09264(8) 1.00 0.0257(4) Uani C C8 -0.1791(1) 0.5756(1) 0.02127(8) 1.00 0.0270(5) Uani C C9 -0.0592(1) 0.6204(1) 0.04319(7) 1.00 0.0265(5) Uani C C10 -0.1836(1) 0.3475(1) 0.11650(7) 1.00 0.0230(4) Uani C C11 -0.2080(1) 0.4309(1) 0.18836(7) 1.00 0.0259(4) Uani C C12 -0.0911(1) 0.3707(1) 0.19008(7) 1.00 0.0255(4) Uani C C13 -0.3405(1) 0.3929(1) 0.06084(7) 1.00 0.0237(4) Uani C C14 -0.3431(1) 0.2996(1) 0.00022(9) 1.00 0.0425(6) Uani C C15 -0.3972(1) 0.3145(2) -0.0393(1) 1.00 0.0621(7) Uani C C16 -0.3964(1) 0.2804(1) 0.0746(1) 1.00 0.0427(6) Uani C C17 -0.3501(1) 0.2380(1) 0.1085(1) 1.00 0.0642(7) Uani C C18 -0.29655(9) 0.6733(1) 0.16015(7) 1.00 0.0228(4) Uani C C19 -0.2725(1) 0.7648(1) 0.22115(9) 1.00 0.0434(6) Uani C C20 -0.3048(1) 0.7419(2) 0.26409(9) 1.00 0.0588(7) Uani C C21 -0.3548(1) 0.7881(1) 0.15183(9) 1.00 0.0371(6) Uani C C22 -0.3224(1) 0.8358(1) 0.1176(1) 1.00 0.0593(8) Uani C C111 0.5931(1) 0.4306(1) 0.41029(7) 1.00 0.0223(4) Uani C C112 0.6388(1) 0.3859(1) 0.43552(7) 1.00 0.0299(5) Uani C C113 0.6251(1) 0.3591(1) 0.47877(8) 1.00 0.0376(5) Uani C C114 0.5667(1) 0.3761(1) 0.49659(8) 1.00 0.0400(5) Uani C C115 0.5213(1) 0.4200(1) 0.47184(8) 1.00 0.0371(5) Uani C C116 0.5342(1) 0.4479(1) 0.42853(8) 1.00 0.0286(4) Uani C C121 0.59619(9) 0.3884(1) 0.31153(7) 1.00 0.0206(4) Uani C C122 0.5907(1) 0.3187(1) 0.32722(8) 1.00 0.0276(5) Uani C C123 0.5858(1) 0.2627(1) 0.29486(8) 1.00 0.0343(5) Uani C C124 0.5858(1) 0.2763(1) 0.24745(8) 1.00 0.0314(5) Uani C C125 0.5904(1) 0.3459(1) 0.23148(8) 1.00 0.0314(5) Uani C C126 0.5953(1) 0.4019(1) 0.26328(7) 1.00 0.0280(5) Uani C C131 0.5560(1) 0.5333(1) 0.33403(7) 1.00 0.0224(4) Uani C C132 0.5801(1) 0.6030(1) 0.33457(8) 1.00 0.0352(5) Uani C C133 0.5372(1) 0.6588(1) 0.3217(1) 1.00 0.0466(7) Uani C C134 0.4714(1) 0.6450(1) 0.30829(9) 1.00 0.0448(6) Uani C C135 0.4473(1) 0.5765(1) 0.30762(8) 1.00 0.0401(5) Uani C C136 0.4895(1) 0.5201(1) 0.32025(8) 1.00 0.0296(5) Uani C C141 0.69329(9) 0.4915(1) 0.35537(7) 1.00 0.0211(4) Uani C C142 0.7228(1) 0.5211(1) 0.39699(8) 1.00 0.0313(5) Uani C C143 0.7862(1) 0.5478(1) 0.39829(9) 1.00 0.0390(5) Uani C C144 0.8193(1) 0.5460(1) 0.35858(9) 1.00 0.0380(5) Uani C C145 0.7901(1) 0.5174(1) 0.31716(9) 1.00 0.0384(5) Uani C C146 0.7271(1) 0.4896(1) 0.31543(8) 1.00 0.0305(5) Uani C H1 -0.3372 0.2483 0.0034 1.00 0.0468 Uiso H H2 -0.3024 0.3213 -0.0077 1.00 0.0468 Uiso H H3 -0.3848 0.2945 -0.0686 1.00 0.0683 Uiso H H4 -0.4381 0.2927 -0.0317 1.00 0.0683 Uiso H H5 -0.4033 0.3657 -0.0428 1.00 0.0683 Uiso H H6 -0.4225 0.2476 0.0539 1.00 0.0470 Uiso H H7 -0.4255 0.3084 0.0924 1.00 0.0470 Uiso H H8 -0.3754 0.2066 0.1270 1.00 0.0706 Uiso H H9 -0.3210 0.2097 0.0910 1.00 0.0706 Uiso H H10 -0.3241 0.2704 0.1295 1.00 0.0706 Uiso H H11 -0.2718 0.8166 0.2200 1.00 0.0478 Uiso H H12 -0.2276 0.7468 0.2238 1.00 0.0478 Uiso H H13 -0.2801 0.7608 0.2923 1.00 0.0647 Uiso H H14 -0.3497 0.7599 0.2619 1.00 0.0647 Uiso H H15 -0.3055 0.6901 0.2657 1.00 0.0647 Uiso H H16 -0.3737 0.8180 0.1749 1.00 0.0408 Uiso H H17 -0.3896 0.7609 0.1343 1.00 0.0408 Uiso H H18 -0.3551 0.8678 0.1020 1.00 0.0652 Uiso H H19 -0.2877 0.8636 0.1348 1.00 0.0652 Uiso H H20 -0.3036 0.8065 0.0942 1.00 0.0652 Uiso H H21 0.6799 0.3739 0.4228 1.00 0.0329 Uiso H H22 0.6567 0.3281 0.4966 1.00 0.0414 Uiso H H23 0.5574 0.3570 0.5269 1.00 0.0441 Uiso H H24 0.4802 0.4314 0.4847 1.00 0.0408 Uiso H H25 0.5025 0.4792 0.4111 1.00 0.0315 Uiso H H26 0.5903 0.3090 0.3607 1.00 0.0304 Uiso H H27 0.5824 0.2139 0.3059 1.00 0.0378 Uiso H H28 0.5825 0.2370 0.2251 1.00 0.0346 Uiso H H29 0.5902 0.3552 0.1979 1.00 0.0345 Uiso H H30 0.5981 0.4507 0.2520 1.00 0.0307 Uiso H H31 0.6264 0.6124 0.3439 1.00 0.0387 Uiso H H32 0.5535 0.7075 0.3220 1.00 0.0512 Uiso H H33 0.4418 0.6844 0.2992 1.00 0.0493 Uiso H H34 0.4009 0.5676 0.2983 1.00 0.0442 Uiso H H35 0.4728 0.4716 0.3195 1.00 0.0326 Uiso H H36 0.6991 0.5230 0.4249 1.00 0.0344 Uiso H H37 0.8074 0.5679 0.4274 1.00 0.0429 Uiso H H38 0.8637 0.5651 0.3598 1.00 0.0418 Uiso H H39 0.8137 0.5167 0.2892 1.00 0.0422 Uiso H H40 0.7065 0.4689 0.2864 1.00 0.0336 Uiso H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Cu1 0.0206(1) 0.0210(1) 0.0198(1) -0.0057(1) -0.0002(1) -0.0013(1) Cu Cu2 0.0214(1) 0.0200(1) 0.0219(1) 0.0051(1) 0.0028(1) -0.0045(1) Cu Cu3 0.0293(1) 0.0218(1) 0.0384(2) -0.0020(1) 0.0016(1) -0.0064(1) Cu Fe1 0.0173(1) 0.0147(1) 0.0188(1) -0.0001(1) 0.0037(1) -0.0014(1) Fe Fe2 0.0161(1) 0.0149(1) 0.0194(1) -0.0014(1) 0.0001(1) -0.0018(1) Fe Fe3 0.0183(1) 0.0136(1) 0.0200(1) -0.0021(1) 0.0018(1) 0.0016(1) Fe Fe4 0.0187(1) 0.0133(1) 0.0177(1) -0.0009(1) 0.0028(1) 0.0010(1) Fe S1 0.0275(3) 0.0285(3) 0.0223(3) -0.0102(2) -0.0036(2) 0.0018(2) S S2 0.0380(3) 0.0342(3) 0.0220(3) 0.0194(3) 0.0031(2) -0.0031(2) S S3 0.0306(3) 0.0293(3) 0.0279(3) -0.0085(2) 0.0062(2) -0.0019(3) S S4 0.0333(3) 0.0232(3) 0.0269(3) 0.0023(2) -0.0038(2) -0.0027(2) S P1 0.0204(2) 0.0210(3) 0.0178(2) 0.0000(2) 0.0008(2) -0.0003(2) P O1 0.0339(8) 0.0261(8) 0.0243(7) -0.0024(7) -0.0006(7) -0.0056(7) O O2 0.0264(7) 0.044(1) 0.0387(9) -0.0079(8) 0.0115(7) 0.0019(8) O O3 0.0368(8) 0.0243(8) 0.047(1) 0.0100(7) 0.0004(8) 0.0022(8) O O4 0.0344(8) 0.0361(9) 0.0214(7) 0.0032(7) 0.0022(7) -0.0027(7) O O5 0.0251(7) 0.0274(8) 0.052(1) 0.0047(7) -0.0086(7) -0.0033(8) O O6 0.0389(9) 0.0325(9) 0.050(1) -0.0194(7) 0.0041(8) 0.0021(8) O O7 0.0410(9) 0.0152(8) 0.060(1) 0.0021(7) 0.0100(8) -0.0023(8) O O8 0.051(1) 0.049(1) 0.0297(8) -0.0191(8) -0.0153(8) 0.0163(8) O O9 0.0401(9) 0.039(1) 0.052(1) -0.0082(8) 0.0197(8) 0.0106(8) O O10 0.0345(8) 0.0228(8) 0.048(1) -0.0081(7) 0.0066(8) -0.0110(7) O O11 0.0454(9) 0.0319(9) 0.0299(8) 0.0012(7) 0.0201(7) 0.0028(7) O O12 0.0388(9) 0.0329(9) 0.048(1) -0.0032(8) -0.0156(8) 0.0156(8) O N1 0.0235(9) 0.022(1) 0.047(1) -0.0073(8) 0.0079(9) -0.0085(9) N N2 0.0230(9) 0.0192(9) 0.039(1) 0.0037(8) 0.0009(8) -0.0089(8) N C 0.0145(8) 0.0148(9) 0.0153(9) -0.0002(8) 0.0009(7) -0.0014(8) C C1 0.0195(9) 0.016(1) 0.027(1) 0.0008(8) 0.0054(8) 0.0050(9) C C2 0.028(1) 0.022(1) 0.022(1) 0.0020(9) 0.0017(9) -0.0029(9) C C3 0.023(1) 0.027(1) 0.026(1) -0.0023(9) 0.0020(9) -0.005(1) C C4 0.0199(9) 0.018(1) 0.024(1) -0.0011(9) -0.0017(9) 0.0038(9) C C5 0.024(1) 0.019(1) 0.029(1) -0.0063(9) 0.0011(9) -0.0031(9) C C6 0.025(1) 0.027(1) 0.025(1) -0.0002(9) 0.0026(9) -0.002(1) C C7 0.022(1) 0.023(1) 0.031(1) -0.0036(9) 0.0013(9) 0.003(1) C C8 0.033(1) 0.017(1) 0.031(1) -0.0056(9) 0.003(1) 0.0053(9) C C9 0.027(1) 0.023(1) 0.030(1) 0.0018(9) 0.004(1) -0.001(1) C C10 0.021(1) 0.022(1) 0.028(1) 0.0002(9) 0.0079(9) 0.0022(9) C C11 0.031(1) 0.018(1) 0.024(1) -0.0005(9) 0.0036(9) 0.0018(9) C C12 0.025(1) 0.022(1) 0.029(1) -0.0078(9) 0.0007(9) 0.000(1) C C13 0.0178(9) 0.023(1) 0.030(1) -0.0028(9) -0.0012(9) -0.0016(9) C C14 0.038(1) 0.031(1) 0.061(2) -0.003(1) 0.013(1) -0.024(1) C C15 0.048(2) 0.077(2) 0.060(2) -0.001(2) 0.000(1) -0.044(1) C C16 0.033(1) 0.023(1) 0.074(2) -0.013(1) 0.017(1) -0.002(1) C C17 0.044(1) 0.036(1) 0.117(2) -0.004(1) 0.028(2) 0.033(2) C C18 0.019(1) 0.023(1) 0.027(1) 0.0023(9) 0.0030(9) -0.0022(9) C C19 0.043(1) 0.032(1) 0.053(1) 0.000(1) -0.003(1) -0.026(1) C C20 0.066(2) 0.067(2) 0.044(1) 0.016(2) 0.006(1) -0.031(1) C C21 0.036(1) 0.022(1) 0.053(2) 0.011(1) 0.005(1) -0.001(1) C C22 0.073(2) 0.027(1) 0.080(2) 0.000(1) 0.014(2) 0.013(1) C C111 0.026(1) 0.023(1) 0.018(1) -0.0052(9) 0.0018(9) -0.0012(9) C C112 0.032(1) 0.035(1) 0.022(1) 0.002(1) 0.001(1) 0.003(1) C C113 0.042(1) 0.042(1) 0.027(1) -0.003(1) -0.003(1) 0.010(1) C C114 0.044(1) 0.053(2) 0.023(1) -0.015(1) 0.003(1) 0.005(1) C C115 0.032(1) 0.053(2) 0.027(1) -0.009(1) 0.009(1) -0.002(1) C C116 0.027(1) 0.034(1) 0.025(1) -0.004(1) 0.0020(9) 0.000(1) C C121 0.0181(9) 0.021(1) 0.022(1) -0.0001(9) 0.0000(8) -0.0017(9) C C122 0.034(1) 0.024(1) 0.025(1) 0.002(1) 0.003(1) 0.001(1) C C123 0.047(1) 0.019(1) 0.038(1) -0.001(1) 0.005(1) -0.001(1) C C124 0.031(1) 0.030(1) 0.033(1) -0.003(1) 0.002(1) -0.010(1) C C125 0.035(1) 0.037(1) 0.022(1) -0.004(1) 0.002(1) -0.003(1) C C126 0.033(1) 0.025(1) 0.024(1) -0.004(1) -0.001(1) 0.001(1) C C131 0.026(1) 0.021(1) 0.020(1) 0.0035(9) 0.0039(9) -0.0010(9) C C132 0.040(1) 0.026(1) 0.041(1) 0.002(1) 0.006(1) -0.002(1) C C133 0.062(2) 0.023(1) 0.055(2) 0.009(1) 0.009(1) 0.001(1) C C134 0.056(1) 0.038(1) 0.041(1) 0.025(1) 0.009(1) 0.004(1) C C135 0.036(1) 0.050(2) 0.034(1) 0.017(1) 0.001(1) 0.000(1) C C136 0.027(1) 0.032(1) 0.029(1) 0.006(1) -0.001(1) 0.000(1) C C141 0.0199(9) 0.021(1) 0.023(1) -0.0006(9) 0.0007(9) 0.0001(9) C C142 0.035(1) 0.034(1) 0.025(1) -0.005(1) 0.000(1) -0.003(1) C C143 0.037(1) 0.040(1) 0.038(1) -0.010(1) -0.006(1) -0.006(1) C C144 0.024(1) 0.035(1) 0.054(2) -0.007(1) -0.001(1) 0.001(1) C C145 0.030(1) 0.046(2) 0.040(1) -0.005(1) 0.009(1) 0.000(1) C C146 0.027(1) 0.038(1) 0.027(1) -0.005(1) 0.004(1) -0.004(1) C _refine_special_details ;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)] (refinement on F^2^) \s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^ P = 0.0200 ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 14342 _refine_ls_number_parameters 658 _refine_ls_number_constraints 0 _refine_ls_number_restraints 0 _refine_ls_R2_factor_all 0.048 _refine_ls_R2_factor_gt 0.048 _refine_ls_wR2_factor_ref 0.058 _refine_ls_R1_factor_((I>2\s(I)) 0.030 _reflections_with_I>2\s(I) 9972 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_goodness_of_fit_all 0.975 _refine_ls_goodness_of_fit_ref 0.975 _refine_diff_density_max 0.766 _refine_diff_density_min -.844 _refine_diff_density_esd 0.285 _diffrn_measured_fraction_theta_max 0.968 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.989 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 Cu2 2.6294(4) 1_555 1_555 yes Cu1 Cu3 2.7791(4) 1_555 1_555 yes Cu1 Fe1 2.9581(4) 1_555 1_555 yes Cu1 Fe3 2.6226(4) 1_555 1_555 yes Cu1 Fe4 2.6914(4) 1_555 1_555 yes Cu1 S1 2.185(1) 1_555 1_555 yes Cu1 C 1.908(2) 1_555 1_555 yes Cu2 Cu3 2.8919(4) 1_555 1_555 yes Cu2 Fe2 2.7131(4) 1_555 1_555 yes Cu2 Fe3 2.7185(4) 1_555 1_555 yes Cu2 Fe4 2.6608(4) 1_555 1_555 yes Cu2 S2 2.173(1) 1_555 1_555 yes Cu2 C 1.910(2) 1_555 1_555 yes Cu3 S3 2.196(1) 1_555 1_555 yes Cu3 S4 2.173(1) 1_555 1_555 yes Fe1 Fe2 2.554(1) 1_555 1_555 yes Fe1 Fe3 2.697(1) 1_555 1_555 yes Fe1 Fe4 2.6391(4) 1_555 1_555 yes Fe1 C 1.939(2) 1_555 1_555 yes Fe1 C1 1.794(2) 1_555 1_555 yes Fe1 C2 1.786(2) 1_555 1_555 yes Fe1 C3 1.775(2) 1_555 1_555 yes Fe2 Fe3 2.6989(4) 1_555 1_555 yes Fe2 Fe4 2.6885(5) 1_555 1_555 yes Fe2 C 1.931(2) 1_555 1_555 yes Fe2 C4 1.787(2) 1_555 1_555 yes Fe2 C5 1.788(2) 1_555 1_555 yes Fe2 C6 1.765(2) 1_555 1_555 yes Fe3 C 1.865(2) 1_555 1_555 yes Fe3 C7 1.785(2) 1_555 1_555 yes Fe3 C8 1.787(2) 1_555 1_555 yes Fe3 C9 1.806(2) 1_555 1_555 yes Fe4 C 1.861(2) 1_555 1_555 yes Fe4 C10 1.773(2) 1_555 1_555 yes Fe4 C11 1.785(2) 1_555 1_555 yes Fe4 C12 1.799(2) 1_555 1_555 yes S1 C13 1.742(2) 1_555 1_555 yes S2 C18 1.728(2) 1_555 1_555 yes S3 C13 1.716(2) 1_555 1_555 yes S4 C18 1.716(2) 1_555 1_555 yes P1 C111 1.791(2) 1_555 1_555 yes P1 C121 1.799(2) 1_555 1_555 yes P1 C131 1.787(2) 1_555 1_555 yes P1 C141 1.796(2) 1_555 1_555 yes O1 C1 1.142(2) 1_555 1_555 yes O2 C2 1.143(3) 1_555 1_555 yes O3 C3 1.150(3) 1_555 1_555 yes O4 C4 1.148(2) 1_555 1_555 yes O5 C5 1.146(2) 1_555 1_555 yes O6 C6 1.150(3) 1_555 1_555 yes O7 C7 1.149(3) 1_555 1_555 yes O8 C8 1.148(3) 1_555 1_555 yes O9 C9 1.140(3) 1_555 1_555 yes O10 C10 1.153(3) 1_555 1_555 yes O11 C11 1.145(3) 1_555 1_555 yes O12 C12 1.142(3) 1_555 1_555 yes N1 C13 1.317(3) 1_555 1_555 yes N1 C14 1.476(3) 1_555 1_555 yes N1 C16 1.479(3) 1_555 1_555 yes N2 C18 1.327(3) 1_555 1_555 yes N2 C19 1.473(3) 1_555 1_555 yes N2 C21 1.477(3) 1_555 1_555 yes C14 C15 1.520(4) 1_555 1_555 yes C14 H1 0.970 1_555 1_555 yes C14 H2 0.970 1_555 1_555 yes C15 H3 0.970 1_555 1_555 yes C15 H4 0.970 1_555 1_555 yes C15 H5 0.970 1_555 1_555 yes C16 C17 1.506(4) 1_555 1_555 yes C16 H6 0.970 1_555 1_555 yes C16 H7 0.970 1_555 1_555 yes C17 H8 0.970 1_555 1_555 yes C17 H9 0.970 1_555 1_555 yes C17 H10 0.970 1_555 1_555 yes C19 C20 1.508(4) 1_555 1_555 yes C19 H11 0.970 1_555 1_555 yes C19 H12 0.970 1_555 1_555 yes C20 H13 0.970 1_555 1_555 yes C20 H14 0.970 1_555 1_555 yes C20 H15 0.970 1_555 1_555 yes C21 C22 1.520(4) 1_555 1_555 yes C21 H16 0.970 1_555 1_555 yes C21 H17 0.970 1_555 1_555 yes C22 H18 0.970 1_555 1_555 yes C22 H19 0.970 1_555 1_555 yes C22 H20 0.970 1_555 1_555 yes C111 C112 1.397(3) 1_555 1_555 yes C111 C116 1.391(3) 1_555 1_555 yes C112 C113 1.384(3) 1_555 1_555 yes C112 H21 0.970 1_555 1_555 yes C113 C114 1.376(3) 1_555 1_555 yes C113 H22 0.970 1_555 1_555 yes C114 C115 1.377(3) 1_555 1_555 yes C114 H23 0.970 1_555 1_555 yes C115 C116 1.388(3) 1_555 1_555 yes C115 H24 0.970 1_555 1_555 yes C116 H25 0.970 1_555 1_555 yes C121 C122 1.386(3) 1_555 1_555 yes C121 C126 1.395(3) 1_555 1_555 yes C122 C123 1.392(3) 1_555 1_555 yes C122 H26 0.970 1_555 1_555 yes C123 C124 1.373(3) 1_555 1_555 yes C123 H27 0.970 1_555 1_555 yes C124 C125 1.386(3) 1_555 1_555 yes C124 H28 0.970 1_555 1_555 yes C125 C126 1.383(3) 1_555 1_555 yes C125 H29 0.970 1_555 1_555 yes C126 H30 0.970 1_555 1_555 yes C131 C132 1.392(3) 1_555 1_555 yes C131 C136 1.395(3) 1_555 1_555 yes C132 C133 1.386(3) 1_555 1_555 yes C132 H31 0.970 1_555 1_555 yes C133 C134 1.380(4) 1_555 1_555 yes C133 H32 0.970 1_555 1_555 yes C134 C135 1.373(4) 1_555 1_555 yes C134 H33 0.970 1_555 1_555 yes C135 C136 1.386(3) 1_555 1_555 yes C135 H34 0.970 1_555 1_555 yes C136 H35 0.970 1_555 1_555 yes C141 C142 1.389(3) 1_555 1_555 yes C141 C146 1.387(3) 1_555 1_555 yes C142 C143 1.382(3) 1_555 1_555 yes C142 H36 0.970 1_555 1_555 yes C143 C144 1.373(4) 1_555 1_555 yes C143 H37 0.970 1_555 1_555 yes C144 C145 1.375(3) 1_555 1_555 yes C144 H38 0.970 1_555 1_555 yes C145 C146 1.380(3) 1_555 1_555 yes C145 H39 0.970 1_555 1_555 yes C146 H40 0.970 1_555 1_555 yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cu2 Cu1 Cu3 64.58(1) 1_555 1_555 1_555 yes Cu2 Cu1 Fe1 86.61(1) 1_555 1_555 1_555 yes Cu2 Cu1 Fe3 62.35(1) 1_555 1_555 1_555 yes Cu2 Cu1 Fe4 60.00(1) 1_555 1_555 1_555 yes Cu2 Cu1 S1 135.26(2) 1_555 1_555 1_555 yes Cu2 Cu1 C 46.5(1) 1_555 1_555 1_555 yes Cu3 Cu1 Fe1 150.82(2) 1_555 1_555 1_555 yes Cu3 Cu1 Fe3 108.42(1) 1_555 1_555 1_555 yes Cu3 Cu1 Fe4 102.63(2) 1_555 1_555 1_555 yes Cu3 Cu1 S1 70.70(2) 1_555 1_555 1_555 yes Cu3 Cu1 C 111.0(1) 1_555 1_555 1_555 yes Fe1 Cu1 Fe3 57.43(1) 1_555 1_555 1_555 yes Fe1 Cu1 Fe4 55.46(1) 1_555 1_555 1_555 yes Fe1 Cu1 S1 138.05(2) 1_555 1_555 1_555 yes Fe1 Cu1 C 40.1(1) 1_555 1_555 1_555 yes Fe3 Cu1 Fe4 89.01(2) 1_555 1_555 1_555 yes Fe3 Cu1 S1 135.69(2) 1_555 1_555 1_555 yes Fe3 Cu1 C 45.3(1) 1_555 1_555 1_555 yes Fe4 Cu1 S1 135.17(2) 1_555 1_555 1_555 yes Fe4 Cu1 C 43.7(1) 1_555 1_555 1_555 yes S1 Cu1 C 177.9(1) 1_555 1_555 1_555 yes Cu1 Cu2 Cu3 60.22(1) 1_555 1_555 1_555 yes Cu1 Cu2 Fe2 91.81(1) 1_555 1_555 1_555 yes Cu1 Cu2 Fe3 58.70(1) 1_555 1_555 1_555 yes Cu1 Cu2 Fe4 61.16(1) 1_555 1_555 1_555 yes Cu1 Cu2 S2 137.63(2) 1_555 1_555 1_555 yes Cu1 Cu2 C 46.4(1) 1_555 1_555 1_555 yes Cu3 Cu2 Fe2 151.94(2) 1_555 1_555 1_555 yes Cu3 Cu2 Fe3 102.69(1) 1_555 1_555 1_555 yes Cu3 Cu2 Fe4 100.47(1) 1_555 1_555 1_555 yes Cu3 Cu2 S2 77.45(2) 1_555 1_555 1_555 yes Cu3 Cu2 C 106.6(1) 1_555 1_555 1_555 yes Fe2 Cu2 Fe3 59.59(1) 1_555 1_555 1_555 yes Fe2 Cu2 Fe4 60.03(1) 1_555 1_555 1_555 yes Fe2 Cu2 S2 130.57(2) 1_555 1_555 1_555 yes Fe2 Cu2 C 45.4(1) 1_555 1_555 1_555 yes Fe3 Cu2 Fe4 87.65(2) 1_555 1_555 1_555 yes Fe3 Cu2 S2 137.08(2) 1_555 1_555 1_555 yes Fe3 Cu2 C 43.3(1) 1_555 1_555 1_555 yes Fe4 Cu2 S2 135.03(2) 1_555 1_555 1_555 yes Fe4 Cu2 C 44.4(1) 1_555 1_555 1_555 yes S2 Cu2 C 175.9(1) 1_555 1_555 1_555 yes Cu1 Cu3 Cu2 55.20(1) 1_555 1_555 1_555 yes Cu1 Cu3 S3 87.81(2) 1_555 1_555 1_555 yes Cu1 Cu3 S4 114.45(2) 1_555 1_555 1_555 yes Cu2 Cu3 S3 111.35(2) 1_555 1_555 1_555 yes Cu2 Cu3 S4 86.36(2) 1_555 1_555 1_555 yes S3 Cu3 S4 157.34(3) 1_555 1_555 1_555 yes Cu1 Fe1 Fe2 87.91(1) 1_555 1_555 1_555 yes Cu1 Fe1 Fe3 55.02(1) 1_555 1_555 1_555 yes Cu1 Fe1 Fe4 57.14(1) 1_555 1_555 1_555 yes Cu1 Fe1 C 39.3(1) 1_555 1_555 1_555 yes Cu1 Fe1 C1 70.1(1) 1_555 1_555 1_555 yes Cu1 Fe1 C2 140.1(1) 1_555 1_555 1_555 yes Cu1 Fe1 C3 124.4(1) 1_555 1_555 1_555 yes Fe2 Fe1 Fe3 61.78(2) 1_555 1_555 1_555 yes Fe2 Fe1 Fe4 62.33(2) 1_555 1_555 1_555 yes Fe2 Fe1 C 48.6(1) 1_555 1_555 1_555 yes Fe2 Fe1 C1 157.2(1) 1_555 1_555 1_555 yes Fe2 Fe1 C2 92.1(1) 1_555 1_555 1_555 yes Fe2 Fe1 C3 104.9(1) 1_555 1_555 1_555 yes Fe3 Fe1 Fe4 88.54(2) 1_555 1_555 1_555 yes Fe3 Fe1 C 43.7(1) 1_555 1_555 1_555 yes Fe3 Fe1 C1 99.1(1) 1_555 1_555 1_555 yes Fe3 Fe1 C2 90.3(1) 1_555 1_555 1_555 yes Fe3 Fe1 C3 166.2(1) 1_555 1_555 1_555 yes Fe4 Fe1 C 44.8(1) 1_555 1_555 1_555 yes Fe4 Fe1 C1 107.7(1) 1_555 1_555 1_555 yes Fe4 Fe1 C2 151.3(1) 1_555 1_555 1_555 yes Fe4 Fe1 C3 81.3(1) 1_555 1_555 1_555 yes C Fe1 C1 109.3(1) 1_555 1_555 1_555 yes C Fe1 C2 127.3(1) 1_555 1_555 1_555 yes C Fe1 C3 125.3(1) 1_555 1_555 1_555 yes C1 Fe1 C2 100.9(1) 1_555 1_555 1_555 yes C1 Fe1 C3 92.9(1) 1_555 1_555 1_555 yes C2 Fe1 C3 94.1(1) 1_555 1_555 1_555 yes Cu2 Fe2 Fe1 93.55(1) 1_555 1_555 1_555 yes Cu2 Fe2 Fe3 60.31(1) 1_555 1_555 1_555 yes Cu2 Fe2 Fe4 59.02(1) 1_555 1_555 1_555 yes Cu2 Fe2 C 44.8(1) 1_555 1_555 1_555 yes Cu2 Fe2 C4 70.7(1) 1_555 1_555 1_555 yes Cu2 Fe2 C5 149.9(1) 1_555 1_555 1_555 yes Cu2 Fe2 C6 112.2(1) 1_555 1_555 1_555 yes Fe1 Fe2 Fe3 61.72(2) 1_555 1_555 1_555 yes Fe1 Fe2 Fe4 60.38(2) 1_555 1_555 1_555 yes Fe1 Fe2 C 48.8(1) 1_555 1_555 1_555 yes Fe1 Fe2 C4 155.8(1) 1_555 1_555 1_555 yes Fe1 Fe2 C5 85.6(1) 1_555 1_555 1_555 yes Fe1 Fe2 C6 109.3(1) 1_555 1_555 1_555 yes Fe3 Fe2 Fe4 87.49(2) 1_555 1_555 1_555 yes Fe3 Fe2 C 43.7(1) 1_555 1_555 1_555 yes Fe3 Fe2 C4 120.3(1) 1_555 1_555 1_555 yes Fe3 Fe2 C5 140.4(1) 1_555 1_555 1_555 yes Fe3 Fe2 C6 76.3(1) 1_555 1_555 1_555 yes Fe4 Fe2 C 43.8(1) 1_555 1_555 1_555 yes Fe4 Fe2 C4 95.4(1) 1_555 1_555 1_555 yes Fe4 Fe2 C5 95.4(1) 1_555 1_555 1_555 yes Fe4 Fe2 C6 163.7(1) 1_555 1_555 1_555 yes C Fe2 C4 113.6(1) 1_555 1_555 1_555 yes C Fe2 C5 127.5(1) 1_555 1_555 1_555 yes C Fe2 C6 120.0(1) 1_555 1_555 1_555 yes C4 Fe2 C5 98.8(1) 1_555 1_555 1_555 yes C4 Fe2 C6 94.0(1) 1_555 1_555 1_555 yes C5 Fe2 C6 96.3(1) 1_555 1_555 1_555 yes Cu1 Fe3 Cu2 58.95(1) 1_555 1_555 1_555 yes Cu1 Fe3 Fe1 67.55(1) 1_555 1_555 1_555 yes Cu1 Fe3 Fe2 92.28(2) 1_555 1_555 1_555 yes Cu1 Fe3 C 46.6(1) 1_555 1_555 1_555 yes Cu1 Fe3 C7 110.5(1) 1_555 1_555 1_555 yes Cu1 Fe3 C8 64.3(1) 1_555 1_555 1_555 yes Cu1 Fe3 C9 145.5(1) 1_555 1_555 1_555 yes Cu2 Fe3 Fe1 90.31(2) 1_555 1_555 1_555 yes Cu2 Fe3 Fe2 60.11(1) 1_555 1_555 1_555 yes Cu2 Fe3 C 44.6(1) 1_555 1_555 1_555 yes Cu2 Fe3 C7 71.4(1) 1_555 1_555 1_555 yes Cu2 Fe3 C8 109.0(1) 1_555 1_555 1_555 yes Cu2 Fe3 C9 154.9(1) 1_555 1_555 1_555 yes Fe1 Fe3 Fe2 56.50(2) 1_555 1_555 1_555 yes Fe1 Fe3 C 45.9(1) 1_555 1_555 1_555 yes Fe1 Fe3 C7 157.8(1) 1_555 1_555 1_555 yes Fe1 Fe3 C8 104.37(6) 1_555 1_555 1_555 yes Fe1 Fe3 C9 96.6(1) 1_555 1_555 1_555 yes Fe2 Fe3 C 45.7(1) 1_555 1_555 1_555 yes Fe2 Fe3 C7 102.4(1) 1_555 1_555 1_555 yes Fe2 Fe3 C8 155.3(1) 1_555 1_555 1_555 yes Fe2 Fe3 C9 104.3(1) 1_555 1_555 1_555 yes C Fe3 C7 115.6(1) 1_555 1_555 1_555 yes C Fe3 C8 110.3(1) 1_555 1_555 1_555 yes C Fe3 C9 139.0(1) 1_555 1_555 1_555 yes C7 Fe3 C8 93.6(1) 1_555 1_555 1_555 yes C7 Fe3 C9 95.4(1) 1_555 1_555 1_555 yes C8 Fe3 C9 92.6(1) 1_555 1_555 1_555 yes Cu1 Fe4 Cu2 58.85(1) 1_555 1_555 1_555 yes Cu1 Fe4 Fe1 67.41(1) 1_555 1_555 1_555 yes Cu1 Fe4 Fe2 91.00(2) 1_555 1_555 1_555 yes Cu1 Fe4 C 45.1(1) 1_555 1_555 1_555 yes Cu1 Fe4 C10 74.6(1) 1_555 1_555 1_555 yes Cu1 Fe4 C11 98.07(6) 1_555 1_555 1_555 yes Cu1 Fe4 C12 166.4(1) 1_555 1_555 1_555 yes Cu2 Fe4 Fe1 92.86(2) 1_555 1_555 1_555 yes Cu2 Fe4 Fe2 60.95(1) 1_555 1_555 1_555 yes Cu2 Fe4 C 45.9(1) 1_555 1_555 1_555 yes Cu2 Fe4 C10 126.6(1) 1_555 1_555 1_555 yes Cu2 Fe4 C11 67.97(6) 1_555 1_555 1_555 yes Cu2 Fe4 C12 132.0(1) 1_555 1_555 1_555 yes Fe1 Fe4 Fe2 57.29(1) 1_555 1_555 1_555 yes Fe1 Fe4 C 47.2(1) 1_555 1_555 1_555 yes Fe1 Fe4 C10 91.9(1) 1_555 1_555 1_555 yes Fe1 Fe4 C11 160.5(1) 1_555 1_555 1_555 yes Fe1 Fe4 C12 101.6(1) 1_555 1_555 1_555 yes Fe2 Fe4 C 45.9(1) 1_555 1_555 1_555 yes Fe2 Fe4 C10 149.2(1) 1_555 1_555 1_555 yes Fe2 Fe4 C11 112.4(1) 1_555 1_555 1_555 yes Fe2 Fe4 C12 89.3(1) 1_555 1_555 1_555 yes C Fe4 C10 113.9(1) 1_555 1_555 1_555 yes C Fe4 C11 113.3(1) 1_555 1_555 1_555 yes C Fe4 C12 133.0(1) 1_555 1_555 1_555 yes C10 Fe4 C11 96.7(1) 1_555 1_555 1_555 yes C10 Fe4 C12 98.6(1) 1_555 1_555 1_555 yes C11 Fe4 C12 94.5(1) 1_555 1_555 1_555 yes Cu1 S1 C13 101.3(1) 1_555 1_555 1_555 yes Cu2 S2 C18 106.5(1) 1_555 1_555 1_555 yes Cu3 S3 C13 96.9(1) 1_555 1_555 1_555 yes Cu3 S4 C18 102.5(1) 1_555 1_555 1_555 yes C111 P1 C121 109.2(1) 1_555 1_555 1_555 yes C111 P1 C131 110.5(1) 1_555 1_555 1_555 yes C111 P1 C141 109.1(1) 1_555 1_555 1_555 yes C121 P1 C131 109.2(1) 1_555 1_555 1_555 yes C121 P1 C141 110.3(1) 1_555 1_555 1_555 yes C131 P1 C141 108.5(1) 1_555 1_555 1_555 yes C13 N1 C14 122.6(2) 1_555 1_555 1_555 yes C13 N1 C16 121.8(2) 1_555 1_555 1_555 yes C14 N1 C16 115.5(2) 1_555 1_555 1_555 yes C18 N2 C19 122.3(2) 1_555 1_555 1_555 yes C18 N2 C21 122.1(2) 1_555 1_555 1_555 yes C19 N2 C21 115.6(2) 1_555 1_555 1_555 yes Cu1 C Cu2 87.0(1) 1_555 1_555 1_555 yes Cu1 C Fe1 100.5(1) 1_555 1_555 1_555 yes Cu1 C Fe2 176.6(1) 1_555 1_555 1_555 yes Cu1 C Fe3 88.1(1) 1_555 1_555 1_555 yes Cu1 C Fe4 91.1(1) 1_555 1_555 1_555 yes Cu2 C Fe1 172.1(1) 1_555 1_555 1_555 yes Cu2 C Fe2 89.9(1) 1_555 1_555 1_555 yes Cu2 C Fe3 92.1(1) 1_555 1_555 1_555 yes Cu2 C Fe4 89.7(1) 1_555 1_555 1_555 yes Fe1 C Fe2 82.6(1) 1_555 1_555 1_555 yes Fe1 C Fe3 90.3(1) 1_555 1_555 1_555 yes Fe1 C Fe4 88.0(1) 1_555 1_555 1_555 yes Fe2 C Fe3 90.6(1) 1_555 1_555 1_555 yes Fe2 C Fe4 90.3(1) 1_555 1_555 1_555 yes Fe3 C Fe4 178.0(1) 1_555 1_555 1_555 yes Fe1 C1 O1 174.7(2) 1_555 1_555 1_555 yes Fe1 C2 O2 175.3(2) 1_555 1_555 1_555 yes Fe1 C3 O3 175.1(2) 1_555 1_555 1_555 yes Fe2 C4 O4 173.6(2) 1_555 1_555 1_555 yes Fe2 C5 O5 177.1(2) 1_555 1_555 1_555 yes Fe2 C6 O6 172.9(2) 1_555 1_555 1_555 yes Fe3 C7 O7 173.4(2) 1_555 1_555 1_555 yes Fe3 C8 O8 169.4(2) 1_555 1_555 1_555 yes Fe3 C9 O9 176.6(2) 1_555 1_555 1_555 yes Fe4 C10 O10 176.4(2) 1_555 1_555 1_555 yes Fe4 C11 O11 170.4(2) 1_555 1_555 1_555 yes Fe4 C12 O12 178.2(2) 1_555 1_555 1_555 yes S1 C13 S3 119.2(1) 1_555 1_555 1_555 yes S1 C13 N1 119.9(2) 1_555 1_555 1_555 yes S3 C13 N1 120.9(2) 1_555 1_555 1_555 yes N1 C14 C15 111.5(2) 1_555 1_555 1_555 yes N1 C14 H1 108.9 1_555 1_555 1_555 yes N1 C14 H2 108.9 1_555 1_555 1_555 yes C15 C14 H1 108.9 1_555 1_555 1_555 yes C15 C14 H2 108.9 1_555 1_555 1_555 yes H1 C14 H2 109.5 1_555 1_555 1_555 yes C14 C15 H3 109.5 1_555 1_555 1_555 yes C14 C15 H4 109.5 1_555 1_555 1_555 yes C14 C15 H5 109.5 1_555 1_555 1_555 yes H3 C15 H4 109.5 1_555 1_555 1_555 yes H3 C15 H5 109.5 1_555 1_555 1_555 yes H4 C15 H5 109.5 1_555 1_555 1_555 yes N1 C16 C17 111.2(2) 1_555 1_555 1_555 yes N1 C16 H6 109.0 1_555 1_555 1_555 yes N1 C16 H7 109.0 1_555 1_555 1_555 yes C17 C16 H6 109.0 1_555 1_555 1_555 yes C17 C16 H7 109.0 1_555 1_555 1_555 yes H6 C16 H7 109.5 1_555 1_555 1_555 yes C16 C17 H8 109.5 1_555 1_555 1_555 yes C16 C17 H9 109.5 1_555 1_555 1_555 yes C16 C17 H10 109.5 1_555 1_555 1_555 yes H8 C17 H9 109.5 1_555 1_555 1_555 yes H8 C17 H10 109.5 1_555 1_555 1_555 yes H9 C17 H10 109.5 1_555 1_555 1_555 yes S2 C18 S4 122.3(1) 1_555 1_555 1_555 yes S2 C18 N2 117.9(2) 1_555 1_555 1_555 yes S4 C18 N2 119.8(2) 1_555 1_555 1_555 yes N2 C19 C20 112.3(2) 1_555 1_555 1_555 yes N2 C19 H11 108.8 1_555 1_555 1_555 yes N2 C19 H12 108.8 1_555 1_555 1_555 yes C20 C19 H11 108.8 1_555 1_555 1_555 yes C20 C19 H12 108.8 1_555 1_555 1_555 yes H11 C19 H12 109.5 1_555 1_555 1_555 yes C19 C20 H13 109.5 1_555 1_555 1_555 yes C19 C20 H14 109.5 1_555 1_555 1_555 yes C19 C20 H15 109.5 1_555 1_555 1_555 yes H13 C20 H14 109.5 1_555 1_555 1_555 yes H13 C20 H15 109.5 1_555 1_555 1_555 yes H14 C20 H15 109.5 1_555 1_555 1_555 yes N2 C21 C22 112.4(2) 1_555 1_555 1_555 yes N2 C21 H16 108.7 1_555 1_555 1_555 yes N2 C21 H17 108.7 1_555 1_555 1_555 yes C22 C21 H16 108.7 1_555 1_555 1_555 yes C22 C21 H17 108.7 1_555 1_555 1_555 yes H16 C21 H17 109.5 1_555 1_555 1_555 yes C21 C22 H18 109.5 1_555 1_555 1_555 yes C21 C22 H19 109.5 1_555 1_555 1_555 yes C21 C22 H20 109.5 1_555 1_555 1_555 yes H18 C22 H19 109.5 1_555 1_555 1_555 yes H18 C22 H20 109.5 1_555 1_555 1_555 yes H19 C22 H20 109.5 1_555 1_555 1_555 yes P1 C111 C112 118.9(2) 1_555 1_555 1_555 yes P1 C111 C116 120.8(2) 1_555 1_555 1_555 yes C112 C111 C116 120.2(2) 1_555 1_555 1_555 yes C111 C112 C113 119.4(2) 1_555 1_555 1_555 yes C111 C112 H21 120.3 1_555 1_555 1_555 yes C113 C112 H21 120.3 1_555 1_555 1_555 yes C112 C113 C114 120.2(2) 1_555 1_555 1_555 yes C112 C113 H22 119.9 1_555 1_555 1_555 yes C114 C113 H22 119.9 1_555 1_555 1_555 yes C113 C114 C115 120.7(2) 1_555 1_555 1_555 yes C113 C114 H23 119.6 1_555 1_555 1_555 yes C115 C114 H23 119.6 1_555 1_555 1_555 yes C114 C115 C116 120.1(2) 1_555 1_555 1_555 yes C114 C115 H24 119.9 1_555 1_555 1_555 yes C116 C115 H24 119.9 1_555 1_555 1_555 yes C111 C116 C115 119.3(2) 1_555 1_555 1_555 yes C111 C116 H25 120.3 1_555 1_555 1_555 yes C115 C116 H25 120.3 1_555 1_555 1_555 yes P1 C121 C122 120.7(2) 1_555 1_555 1_555 yes P1 C121 C126 119.6(2) 1_555 1_555 1_555 yes C122 C121 C126 119.6(2) 1_555 1_555 1_555 yes C121 C122 C123 119.9(2) 1_555 1_555 1_555 yes C121 C122 H26 120.1 1_555 1_555 1_555 yes C123 C122 H26 120.1 1_555 1_555 1_555 yes C122 C123 C124 120.3(2) 1_555 1_555 1_555 yes C122 C123 H27 119.9 1_555 1_555 1_555 yes C124 C123 H27 119.9 1_555 1_555 1_555 yes C123 C124 C125 120.2(2) 1_555 1_555 1_555 yes C123 C124 H28 119.9 1_555 1_555 1_555 yes C125 C124 H28 119.9 1_555 1_555 1_555 yes C124 C125 C126 120.1(2) 1_555 1_555 1_555 yes C124 C125 H29 120.0 1_555 1_555 1_555 yes C126 C125 H29 120.0 1_555 1_555 1_555 yes C121 C126 C125 120.0(2) 1_555 1_555 1_555 yes C121 C126 H30 120.0 1_555 1_555 1_555 yes C125 C126 H30 120.0 1_555 1_555 1_555 yes P1 C131 C132 120.3(2) 1_555 1_555 1_555 yes P1 C131 C136 119.7(2) 1_555 1_555 1_555 yes C132 C131 C136 120.0(2) 1_555 1_555 1_555 yes C131 C132 C133 119.4(2) 1_555 1_555 1_555 yes C131 C132 H31 120.3 1_555 1_555 1_555 yes C133 C132 H31 120.3 1_555 1_555 1_555 yes C132 C133 C134 120.1(2) 1_555 1_555 1_555 yes C132 C133 H32 120.0 1_555 1_555 1_555 yes C134 C133 H32 120.0 1_555 1_555 1_555 yes C133 C134 C135 121.0(2) 1_555 1_555 1_555 yes C133 C134 H33 119.5 1_555 1_555 1_555 yes C135 C134 H33 119.5 1_555 1_555 1_555 yes C134 C135 C136 119.7(2) 1_555 1_555 1_555 yes C134 C135 H34 120.2 1_555 1_555 1_555 yes C136 C135 H34 120.2 1_555 1_555 1_555 yes C131 C136 C135 119.9(2) 1_555 1_555 1_555 yes C131 C136 H35 120.1 1_555 1_555 1_555 yes C135 C136 H35 120.1 1_555 1_555 1_555 yes P1 C141 C142 119.3(2) 1_555 1_555 1_555 yes P1 C141 C146 120.5(1) 1_555 1_555 1_555 yes C142 C141 C146 120.1(2) 1_555 1_555 1_555 yes C141 C142 C143 119.4(2) 1_555 1_555 1_555 yes C141 C142 H36 120.3 1_555 1_555 1_555 yes C143 C142 H36 120.3 1_555 1_555 1_555 yes C142 C143 C144 120.3(2) 1_555 1_555 1_555 yes C142 C143 H37 119.9 1_555 1_555 1_555 yes C144 C143 H37 119.9 1_555 1_555 1_555 yes C143 C144 C145 120.6(2) 1_555 1_555 1_555 yes C143 C144 H38 119.7 1_555 1_555 1_555 yes C145 C144 H38 119.7 1_555 1_555 1_555 yes C144 C145 C146 119.9(2) 1_555 1_555 1_555 yes C144 C145 H39 120.1 1_555 1_555 1_555 yes C146 C145 H39 120.1 1_555 1_555 1_555 yes C141 C146 C145 119.8(2) 1_555 1_555 1_555 yes C141 C146 H40 120.1 1_555 1_555 1_555 yes C145 C146 H40 120.1 1_555 1_555 1_555 yes #===END data_compound_{[N(Et)4]2}7.CH2Cl2 _database_code_depnum_ccdc_archive 'CCDC 804306' #TrackingRef 'cufedimers.cif' _audit_creation_date 09-02-04 _audit_creation_method 'from The Personal SDP version 2.1.1' _chemical_formula_sum 'C55 H54 Cl2 Cu6 Fe8 N10 O24' _chemical_formula_weight 2138.02 _computing_data_collection 'APEX II (Bruker)' _computing_cell_refinement 'APEX II (Bruker)' _computing_data_reduction 'SAINT (Bruker)' _computing_structure_solution ; SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP ; _computing_structure_refinement ; Full-matrix least-squares (The Personal SDP, 1991) ; _cell_length_a 13.9712(8) _cell_length_b 26.5870(15) _cell_length_c 20.2166(11) _cell_angle_alpha 90 _cell_angle_beta 94.270(1) _cell_angle_gamma 90 _cell_volume 7488.7(7) _cell_formula_units_Z 4 _cell_measurement_temperature 120 _cell_measurement_reflns_used 9483 _cell_measurement_theta_min 3 _cell_measurement_theta_max 28 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2(1)/n' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2+x,1/2-y,1/2+z -x,-y,-z 1/2-x,1/2+y,1/2-z _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.380 _exptl_crystal_size_mid 0.350 _exptl_crystal_size_min 0.310 _exptl_crystal_density_diffrn 1.895 _exptl_crystal_F_000 4248 _exptl_absorpt_coefficient_mu 3.319 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; SADABS ; _exptl_absorpt_correction_T_min 0.839 _exptl_absorpt_correction_T_max 1.000 _diffrn_ambient_temperature 120 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'APEX II CCD area detector' _diffrn_measurement_device 'APEX II (Bruker)' _diffrn_measurement_method omega _diffrn_standards_number 276 _diffrn_standards_decay_% 0.00 _diffrn_reflns_number_total 159930 _diffrn_reflns_number_independent 19768 _R_int 0.0299 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 28.00 _total_number_of_frames 2520 _time_per_frame_seconds 20 _frame_width_degrees 0.50 _detector_sample_distance_cm 6.00 _diffrn_reflns_reduction_process SAINT loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu 0 24 0.2630 1.2660 'International Tables Vol IV Table 2.2A' Fe 0 32 0.3010 0.8450 'International Tables Vol IV Table 2.2A' Cl 0 8 0.1320 0.1590 'International Tables Vol IV Table 2.2A' O 0 96 0.0080 0.0060 'International Tables Vol IV Table 2.2A' N 0 40 0.0040 0.0030 'International Tables Vol IV Table 2.2A' C 0 220 0.0020 0.0020 'International Tables Vol IV Table 2.2A' H 0 216 0.0000 0.0000 'International Tables Vol IV Table 2.2A' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol Cu1 0.17925(3) 0.14465(2) 0.40704(2) 1.00 0.02506(8) Uani Cu Cu2 0.30265(3) 0.06861(2) 0.42423(2) 1.00 0.02297(8) Uani Cu Cu3 0.22731(3) 0.09031(2) 0.27764(2) 1.00 0.02086(8) Uani Cu Cu4 0.24568(3) 0.09205(1) -0.00195(2) 1.00 0.01942(8) Uani Cu Cu5 0.36159(3) 0.16880(1) 0.03797(2) 1.00 0.01858(7) Uani Cu Cu6 0.27443(3) 0.10601(2) 0.14965(2) 1.00 0.02253(8) Uani Cu Fe1 0.21562(3) 0.16281(2) 0.54806(2) 1.00 0.01720(9) Uani Fe Fe2 0.32660(3) 0.08598(2) 0.55334(2) 1.00 0.01876(9) Uani Fe Fe3 0.14912(3) 0.07564(2) 0.49478(2) 1.00 0.02099(9) Uani Fe Fe4 0.35507(3) 0.15965(2) 0.46377(2) 1.00 0.02035(9) Uani Fe Fe5 0.27300(3) 0.12596(2) -0.13596(2) 1.00 0.01912(9) Uani Fe Fe6 0.37994(3) 0.19584(2) -0.08499(2) 1.00 0.01593(8) Uani Fe Fe7 0.41687(3) 0.10010(2) -0.04570(2) 1.00 0.01803(9) Uani Fe Fe8 0.20191(3) 0.18354(2) -0.04321(2) 1.00 0.01627(8) Uani Fe Cl1 0.5946(1) 0.59117(6) 0.40786(6) 1.00 0.0814(3) Uani Cl Cl2 0.6783(2) 0.6779(1) 0.4695(1) 0.50 0.0778(8) Uiso Cl Cl3 0.6242(5) 0.6861(3) 0.4429(3) 0.25 0.097(2) Uiso Cl Cl4 0.7203(4) 0.6650(2) 0.4822(3) 0.25 0.069(1) Uiso Cl O1 0.1321(2) 0.2558(1) 0.4924(1) 1.00 0.0505(7) Uani O O2 0.0566(2) 0.1474(1) 0.6317(1) 1.00 0.0437(6) Uani O O3 0.3393(2) 0.2111(1) 0.6535(1) 1.00 0.0441(6) Uani O O4 0.3963(2) -0.01500(9) 0.5224(1) 1.00 0.0361(6) Uani O O5 0.5103(2) 0.1231(1) 0.6117(1) 1.00 0.0512(6) Uani O O6 0.2551(2) 0.0577(1) 0.6805(1) 1.00 0.0438(6) Uani O O7 0.1494(2) -0.0192(1) 0.4225(2) 1.00 0.0933(9) Uani O O8 -0.0370(2) 0.1105(1) 0.4372(2) 1.00 0.0600(7) Uani O O9 0.0657(2) 0.0240(1) 0.6057(1) 1.00 0.0580(7) Uani O O10 0.3031(2) 0.2381(1) 0.3667(1) 1.00 0.0504(7) Uani O O11 0.5042(2) 0.1183(1) 0.3844(1) 1.00 0.0490(6) Uani O O12 0.4888(2) 0.2283(1) 0.5372(2) 1.00 0.0699(8) Uani O O13 0.1743(2) 0.0289(1) -0.1451(1) 1.00 0.0570(7) Uani O O14 0.4077(2) 0.1165(1) -0.2400(1) 1.00 0.0366(5) Uani O O15 0.1229(2) 0.1751(1) -0.2215(1) 1.00 0.0564(6) Uani O O16 0.4249(2) 0.28106(9) 0.0037(1) 1.00 0.0398(6) Uani O O17 0.3112(2) 0.25664(9) -0.1991(1) 1.00 0.0388(6) Uani O O18 0.5733(2) 0.18214(9) -0.1295(1) 1.00 0.0301(5) Uani O O19 0.5736(2) 0.1157(1) 0.0561(1) 1.00 0.0669(7) Uani O O20 0.3770(2) -0.0030(1) -0.0047(2) 1.00 0.0774(8) Uani O O21 0.5535(2) 0.0613(1) -0.1371(1) 1.00 0.0405(6) Uani O O22 0.1834(2) 0.2311(1) 0.0860(1) 1.00 0.0538(6) Uani O O23 0.1146(2) 0.2697(1) -0.1169(1) 1.00 0.0429(6) Uani O O24 0.0221(2) 0.1269(1) -0.0451(2) 1.00 0.0510(7) Uani O N1 0.1098(2) 0.1632(1) 0.3271(1) 1.00 0.0238(6) Uani N N2 0.3460(2) 0.0274(1) 0.3562(1) 1.00 0.0243(6) Uani N N3 0.1343(2) 0.1405(1) 0.2700(1) 1.00 0.0219(5) Uani N N4 0.3175(2) 0.0395(1) 0.2919(1) 1.00 0.0215(5) Uani N N5 0.3982(2) 0.1858(1) 0.1272(1) 1.00 0.0187(5) Uani N N6 0.1789(2) 0.0478(1) 0.0512(1) 1.00 0.0208(5) Uani N N7 0.1893(2) 0.0559(1) 0.1185(1) 1.00 0.0234(6) Uani N N8 0.3611(2) 0.1569(1) 0.1754(1) 1.00 0.0244(6) Uani N N9 -0.2666(2) 0.0977(1) 0.2681(2) 1.00 0.0329(7) Uani N N10 0.2886(2) 0.3630(1) 0.2214(1) 1.00 0.0222(6) Uani N C 0.2531(2) 0.1177(1) 0.4802(1) 1.00 0.0170(6) Uani C C' 0.3108(2) 0.1430(1) -0.0452(1) 1.00 0.0144(6) Uani C C1 0.1642(2) 0.2185(1) 0.5114(2) 1.00 0.0294(7) Uani C C2 0.1194(3) 0.1512(1) 0.5978(2) 1.00 0.0285(8) Uani C C3 0.2924(3) 0.1918(1) 0.6117(2) 1.00 0.0290(8) Uani C C4 0.3689(2) 0.0254(1) 0.5304(2) 1.00 0.0249(7) Uani C C5 0.4380(3) 0.1101(1) 0.5869(2) 1.00 0.0323(8) Uani C C6 0.2819(3) 0.0696(1) 0.6310(2) 1.00 0.0284(7) Uani C C7 0.1547(3) 0.0195(2) 0.4477(2) 1.00 0.0488(9) Uani C C8 0.0377(3) 0.0980(1) 0.4573(2) 1.00 0.0355(8) Uani C C9 0.0987(3) 0.0447(1) 0.5635(2) 1.00 0.0360(8) Uani C C10 0.3172(3) 0.2058(1) 0.4035(2) 1.00 0.0319(8) Uani C C11 0.4433(2) 0.1322(1) 0.4161(2) 1.00 0.0319(8) Uani C C12 0.4361(3) 0.2016(2) 0.5103(2) 1.00 0.0408(8) Uani C C13 0.2135(3) 0.0664(1) -0.1392(2) 1.00 0.0341(8) Uani C C14 0.3560(2) 0.1192(1) -0.1992(2) 1.00 0.0266(7) Uani C C15 0.1814(3) 0.1573(1) -0.1866(2) 1.00 0.0331(7) Uani C C16 0.4088(2) 0.2459(1) -0.0277(2) 1.00 0.0256(7) Uani C C17 0.3365(2) 0.2324(1) -0.1541(2) 1.00 0.0256(7) Uani C C18 0.4977(2) 0.1854(1) -0.1107(2) 1.00 0.0218(7) Uani C C19 0.5085(3) 0.1108(1) 0.0187(2) 1.00 0.0361(8) Uani C C20 0.3856(3) 0.0389(1) -0.0188(2) 1.00 0.0420(9) Uani C C21 0.4988(3) 0.0767(1) -0.1030(2) 1.00 0.0261(7) Uani C C22 0.1965(2) 0.2118(1) 0.0365(2) 1.00 0.0291(7) Uani C C23 0.1504(2) 0.2365(1) -0.0890(2) 1.00 0.0270(7) Uani C C24 0.0939(2) 0.1481(1) -0.0422(2) 1.00 0.0306(8) Uani C C25 0.0779(2) 0.1591(1) 0.2196(2) 1.00 0.0256(7) Uani C C26 0.0161(2) 0.1945(1) 0.2427(2) 1.00 0.0237(7) Uani C C27 0.0386(2) 0.1955(1) 0.3101(2) 1.00 0.0263(7) Uani C C28 0.3677(2) 0.0102(1) 0.2525(2) 1.00 0.0224(6) Uani C C29 0.4292(2) -0.0205(1) 0.2907(2) 1.00 0.0238(7) Uani C C30 0.4132(2) -0.0083(1) 0.3556(2) 1.00 0.0275(7) Uani C C31 0.1155(3) 0.0102(1) 0.0398(2) 1.00 0.0293(7) Uani C C32 0.0843(3) -0.0067(1) 0.0992(2) 1.00 0.0303(7) Uani C C33 0.1318(3) 0.0232(1) 0.1467(2) 1.00 0.0296(7) Uani C C34 0.3950(3) 0.1752(1) 0.2341(2) 1.00 0.0310(7) Uani C C35 0.4538(2) 0.2156(1) 0.2252(2) 1.00 0.0284(7) Uani C C36 0.4534(2) 0.2212(1) 0.1575(2) 1.00 0.0237(7) Uani C C37 0.6828(5) 0.6110(2) 0.4727(3) 1.00 0.104(2) Uani C C111 -0.1623(3) 0.1087(2) 0.2690(3) 1.00 0.063(1) Uani C C112 -0.0945(3) 0.0651(2) 0.2796(2) 1.00 0.048(1) Uani C C113 -0.3217(3) 0.1489(2) 0.2586(3) 1.00 0.067(1) Uani C C114 -0.3093(3) 0.1744(2) 0.1943(2) 1.00 0.051(1) Uani C C115 -0.2972(4) 0.0618(2) 0.2146(3) 1.00 0.097(2) Uani C C116 -0.3995(4) 0.0508(2) 0.1989(3) 1.00 0.089(1) Uani C C117 -0.2955(4) 0.0770(2) 0.3335(3) 1.00 0.076(1) Uani C C118 -0.2673(3) 0.1038(2) 0.3949(2) 1.00 0.070(1) Uani C C211 0.3502(4) 0.3359(2) 0.2727(3) 1.00 0.092(1) Uani C C212 0.3189(5) 0.3583(2) 0.3468(2) 1.00 0.108(1) Uani C C213 0.3140(4) 0.3384(2) 0.1545(3) 1.00 0.066(1) Uani C C214 0.2657(4) 0.3601(2) 0.0943(2) 1.00 0.065(1) Uani C C215 0.3112(3) 0.4179(2) 0.2204(2) 1.00 0.057(1) Uani C C216 0.4225(3) 0.4285(2) 0.2230(3) 1.00 0.072(1) Uani C C217 0.1825(3) 0.3579(2) 0.2273(2) 1.00 0.053(1) Uani C C218 0.1439(3) 0.3043(1) 0.2211(2) 1.00 0.0394(9) Uani C H1 0.0801 0.1492 0.1735 1.00 0.0282 Uiso H H2 -0.0321 0.2142 0.2172 1.00 0.0261 Uiso H H3 0.0073 0.2167 0.3411 1.00 0.0290 Uiso H H4 0.3615 0.0106 0.2044 1.00 0.0246 Uiso H H5 0.4738 -0.0452 0.2755 1.00 0.0262 Uiso H H6 0.4459 -0.0234 0.3947 1.00 0.0302 Uiso H H7 0.0947 -0.0030 -0.0036 1.00 0.0322 Uiso H H8 0.0392 -0.0336 0.1059 1.00 0.0333 Uiso H H9 0.1247 0.0209 0.1940 1.00 0.0327 Uiso H H10 0.3801 0.1618 0.2768 1.00 0.0341 Uiso H H11 0.4880 0.2359 0.2592 1.00 0.0311 Uiso H H12 0.4881 0.2470 0.1351 1.00 0.0260 Uiso H H13 -0.1470 0.1327 0.3043 1.00 0.0694 Uiso H H14 -0.1506 0.1239 0.2267 1.00 0.0694 Uiso H H15 -0.0289 0.0770 0.2792 1.00 0.0530 Uiso H H16 -0.1036 0.0495 0.3221 1.00 0.0530 Uiso H H17 -0.1072 0.0406 0.2444 1.00 0.0530 Uiso H H18 -0.2989 0.1714 0.2941 1.00 0.0735 Uiso H H19 -0.3896 0.1424 0.2615 1.00 0.0735 Uiso H H20 -0.3455 0.2056 0.1923 1.00 0.0577 Uiso H H21 -0.2419 0.1816 0.1907 1.00 0.0577 Uiso H H22 -0.3325 0.1526 0.1581 1.00 0.0577 Uiso H H23 -0.2664 0.0300 0.2261 1.00 0.1067 Uiso H H24 -0.2728 0.0747 0.1742 1.00 0.1067 Uiso H H25 -0.4064 0.0267 0.1628 1.00 0.0981 Uiso H H26 -0.4266 0.0369 0.2377 1.00 0.0981 Uiso H H27 -0.4330 0.0816 0.1858 1.00 0.0981 Uiso H H28 -0.2688 0.0434 0.3380 1.00 0.0835 Uiso H H29 -0.3650 0.0750 0.3302 1.00 0.0835 Uiso H H30 -0.2911 0.0859 0.4321 1.00 0.0763 Uiso H H31 -0.1978 0.1058 0.4006 1.00 0.0763 Uiso H H32 -0.2941 0.1374 0.3928 1.00 0.0763 Uiso H H33 0.4174 0.3426 0.2673 1.00 0.1015 Uiso H H34 0.3386 0.3000 0.2696 1.00 0.1015 Uiso H H35 0.3572 0.3417 0.3825 1.00 0.1181 Uiso H H36 0.3303 0.3942 0.3490 1.00 0.1181 Uiso H H37 0.2515 0.3516 0.3513 1.00 0.1181 Uiso H H38 0.2970 0.3030 0.1558 1.00 0.0728 Uiso H H39 0.3827 0.3416 0.1513 1.00 0.0728 Uiso H H40 0.2859 0.3425 0.0557 1.00 0.0713 Uiso H H41 0.1968 0.3569 0.0959 1.00 0.0713 Uiso H H42 0.2825 0.3954 0.0914 1.00 0.0713 Uiso H H43 0.2853 0.4337 0.2585 1.00 0.0624 Uiso H H44 0.2811 0.4324 0.1800 1.00 0.0624 Uiso H H45 0.4336 0.4645 0.2222 1.00 0.0794 Uiso H H46 0.4533 0.4144 0.2634 1.00 0.0794 Uiso H H47 0.4491 0.4131 0.1849 1.00 0.0794 Uiso H H48 0.1497 0.3780 0.1926 1.00 0.0583 Uiso H H49 0.1681 0.3709 0.2703 1.00 0.0583 Uiso H H50 0.0752 0.3045 0.2255 1.00 0.0433 Uiso H H51 0.1568 0.2907 0.1782 1.00 0.0433 Uiso H H52 0.1752 0.2836 0.2558 1.00 0.0433 Uiso H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Cu1 0.0279(2) 0.0274(2) 0.0189(2) 0.0119(2) -0.0052(2) -0.0022(2) Cu Cu2 0.0272(2) 0.0245(2) 0.0170(2) 0.0106(2) 0.0004(2) -0.0041(2) Cu Cu3 0.0234(2) 0.0229(2) 0.0165(2) 0.0077(2) 0.0027(2) 0.0007(2) Cu Cu4 0.0245(2) 0.0170(2) 0.0171(2) -0.0037(2) 0.0040(2) 0.0012(2) Cu Cu5 0.0231(2) 0.0196(2) 0.0129(2) -0.0015(2) 0.0010(2) -0.0019(2) Cu Cu6 0.0276(2) 0.0252(2) 0.0149(2) -0.0063(2) 0.0017(2) 0.0001(2) Cu Fe1 0.0184(2) 0.0175(2) 0.0158(2) 0.0007(2) 0.0013(2) -0.0032(2) Fe Fe2 0.0186(2) 0.0186(2) 0.0184(2) 0.0012(2) -0.0031(2) 0.0012(2) Fe Fe3 0.0167(2) 0.0212(2) 0.0250(2) -0.0015(2) 0.0003(2) -0.0070(2) Fe Fe4 0.0194(2) 0.0226(2) 0.0194(2) -0.0008(2) 0.0036(2) 0.0023(2) Fe Fe5 0.0198(2) 0.0224(2) 0.0151(2) -0.0007(2) 0.0012(2) -0.0047(2) Fe Fe6 0.0172(2) 0.0151(2) 0.0158(2) -0.0004(2) 0.0030(2) 0.0015(2) Fe Fe7 0.0216(2) 0.0166(2) 0.0163(2) 0.0052(2) 0.0040(2) 0.0008(2) Fe Fe8 0.0164(2) 0.0163(2) 0.0164(2) 0.0019(2) 0.0027(2) 0.0002(2) Fe Cl1 0.095(1) 0.104(1) 0.0451(7) -0.0193(9) 0.0044(7) -0.0082(7) Cl O1 0.056(2) 0.036(1) 0.060(2) 0.018(1) 0.001(2) 0.008(1) O O2 0.041(1) 0.046(2) 0.048(1) -0.006(1) 0.027(1) -0.008(1) O O3 0.046(2) 0.047(2) 0.037(1) -0.006(1) -0.011(1) -0.019(1) O O4 0.040(1) 0.026(1) 0.042(1) 0.011(1) 0.004(1) 0.003(1) O O5 0.036(1) 0.044(2) 0.074(2) -0.007(1) -0.032(1) 0.010(1) O O6 0.073(2) 0.037(1) 0.021(1) -0.012(1) 0.005(1) 0.004(1) O O7 0.056(2) 0.070(2) 0.158(3) -0.025(2) 0.037(2) -0.087(2) O O8 0.020(1) 0.091(2) 0.067(2) 0.010(1) -0.012(1) -0.003(2) O O9 0.053(2) 0.056(2) 0.066(2) -0.019(1) 0.012(2) 0.021(2) O O10 0.073(2) 0.037(1) 0.043(2) 0.006(1) 0.011(1) 0.020(1) O O11 0.034(1) 0.056(2) 0.060(2) 0.005(1) 0.024(1) 0.000(2) O O12 0.073(2) 0.075(2) 0.060(2) -0.050(2) -0.004(2) -0.004(2) O O13 0.071(2) 0.041(2) 0.062(2) -0.028(1) 0.020(2) -0.023(1) O O14 0.033(1) 0.060(2) 0.018(1) 0.004(1) 0.008(1) -0.009(1) O O15 0.049(2) 0.077(2) 0.039(2) 0.023(2) -0.023(1) -0.011(2) O O16 0.053(2) 0.025(1) 0.043(1) -0.010(1) 0.013(1) -0.013(1) O O17 0.035(1) 0.040(1) 0.041(1) 0.004(1) 0.003(1) 0.025(1) O O18 0.024(1) 0.032(1) 0.035(1) 0.000(1) 0.012(1) 0.003(1) O O19 0.056(2) 0.097(2) 0.043(2) 0.042(2) -0.026(1) -0.027(2) O O20 0.075(2) 0.027(1) 0.138(3) 0.022(1) 0.060(2) 0.037(2) O O21 0.046(1) 0.045(1) 0.033(1) 0.019(1) 0.014(1) -0.006(1) O O22 0.047(2) 0.081(2) 0.033(1) 0.034(1) -0.005(1) -0.026(1) O O23 0.044(1) 0.040(1) 0.046(1) 0.018(1) 0.008(1) 0.020(1) O O24 0.023(1) 0.045(2) 0.085(2) -0.009(1) 0.005(1) 0.004(2) O N1 0.028(1) 0.025(1) 0.018(1) 0.010(1) -0.004(1) -0.004(1) N N2 0.030(1) 0.026(1) 0.017(1) 0.011(1) 0.000(1) -0.003(1) N N3 0.023(1) 0.025(1) 0.018(1) 0.006(1) 0.002(1) 0.002(1) N N4 0.026(1) 0.022(1) 0.016(1) 0.006(1) 0.003(1) -0.001(1) N N5 0.020(1) 0.020(1) 0.016(1) 0.001(1) 0.002(1) -0.001(1) N N6 0.026(1) 0.020(1) 0.017(1) -0.003(1) 0.002(1) 0.002(1) N N7 0.027(1) 0.025(1) 0.018(1) -0.005(1) 0.002(1) 0.004(1) N N8 0.029(1) 0.030(1) 0.015(1) -0.005(1) 0.003(1) -0.001(1) N N9 0.028(2) 0.024(1) 0.048(2) -0.008(1) 0.013(1) -0.002(1) N N10 0.021(1) 0.019(1) 0.027(1) 0.002(1) 0.005(1) -0.002(1) N C 0.017(1) 0.018(1) 0.015(1) 0.003(1) -0.001(1) -0.003(1) C C' 0.017(1) 0.014(1) 0.012(1) 0.000(1) 0.002(1) 0.001(1) C C1 0.029(2) 0.029(2) 0.030(2) 0.003(2) 0.002(2) -0.002(2) C C2 0.034(2) 0.022(2) 0.030(2) 0.000(2) 0.004(2) -0.005(1) C C3 0.032(2) 0.025(2) 0.029(2) 0.003(2) 0.003(2) -0.003(2) C C4 0.023(2) 0.030(2) 0.022(2) 0.003(1) 0.000(1) 0.004(1) C C5 0.029(2) 0.025(2) 0.041(2) 0.003(2) -0.008(2) 0.004(2) C C6 0.041(2) 0.020(2) 0.023(2) -0.001(2) -0.004(2) -0.004(1) C C7 0.028(2) 0.049(2) 0.071(3) -0.009(2) 0.012(2) -0.034(2) C C8 0.028(2) 0.044(2) 0.033(2) -0.005(2) -0.002(2) -0.006(2) C C9 0.029(2) 0.028(2) 0.050(2) -0.008(2) 0.000(2) 0.000(2) C C10 0.038(2) 0.029(2) 0.029(2) 0.003(2) 0.011(2) 0.001(2) C C11 0.024(2) 0.037(2) 0.035(2) 0.000(2) 0.005(2) 0.007(2) C C12 0.038(2) 0.046(2) 0.039(2) -0.017(2) 0.007(2) 0.007(2) C C13 0.037(2) 0.035(2) 0.031(2) -0.005(2) 0.009(2) -0.014(2) C C14 0.029(2) 0.029(2) 0.021(2) 0.003(2) -0.005(1) -0.005(1) C C15 0.030(2) 0.041(2) 0.028(2) 0.004(2) -0.003(2) -0.012(2) C C16 0.026(2) 0.022(2) 0.030(2) -0.004(1) 0.009(1) -0.001(1) C C17 0.019(2) 0.028(2) 0.030(2) -0.001(1) 0.005(1) 0.007(1) C C18 0.030(2) 0.017(2) 0.018(2) 0.000(1) 0.001(1) 0.002(1) C C19 0.041(2) 0.041(2) 0.025(2) 0.022(2) -0.003(2) -0.008(2) C C20 0.039(2) 0.029(2) 0.061(2) 0.014(2) 0.022(2) 0.011(2) C C21 0.036(2) 0.022(2) 0.020(2) 0.004(1) 0.000(1) -0.001(1) C C22 0.025(2) 0.033(2) 0.028(2) 0.011(2) 0.000(2) -0.003(2) C C23 0.025(2) 0.030(2) 0.026(2) 0.002(2) 0.006(1) -0.001(2) C C24 0.028(2) 0.026(2) 0.038(2) 0.005(2) 0.006(2) 0.002(2) C C25 0.023(2) 0.033(2) 0.021(2) 0.003(1) 0.000(1) 0.005(1) C C26 0.023(2) 0.021(2) 0.026(2) 0.002(1) -0.001(1) 0.005(1) C C27 0.026(2) 0.020(2) 0.032(2) 0.007(1) -0.004(2) -0.004(1) C C28 0.028(2) 0.019(2) 0.022(2) 0.002(1) 0.010(1) -0.001(1) C C29 0.024(2) 0.019(2) 0.029(2) 0.005(1) 0.007(1) -0.004(1) C C30 0.031(2) 0.026(2) 0.025(2) 0.013(1) -0.001(1) -0.003(1) C C31 0.038(2) 0.022(2) 0.027(2) -0.011(2) -0.002(2) 0.002(1) C C32 0.031(2) 0.029(2) 0.031(2) -0.011(2) 0.002(2) 0.009(2) C C33 0.037(2) 0.031(2) 0.021(2) -0.009(2) 0.004(2) 0.008(1) C C34 0.036(2) 0.043(2) 0.014(2) -0.005(2) 0.000(1) -0.003(2) C C35 0.028(2) 0.031(2) 0.024(2) 0.001(2) -0.006(2) -0.010(1) C C36 0.021(2) 0.023(2) 0.026(2) -0.001(1) -0.001(1) -0.004(1) C C37 0.157(5) 0.103(4) 0.055(3) -0.062(4) 0.023(4) -0.023(3) C C111 0.050(3) 0.059(3) 0.082(3) -0.006(2) 0.016(3) -0.014(3) C C112 0.055(3) 0.038(2) 0.052(2) 0.016(2) 0.010(2) 0.003(2) C C113 0.053(3) 0.060(3) 0.090(4) 0.002(3) 0.018(3) -0.012(3) C C114 0.052(3) 0.063(3) 0.040(2) 0.001(2) -0.007(2) 0.002(2) C C115 0.109(4) 0.064(3) 0.119(5) -0.042(3) 0.012(4) -0.041(3) C C116 0.077(3) 0.103(4) 0.089(4) -0.062(3) 0.011(3) -0.009(3) C C117 0.070(3) 0.062(3) 0.101(4) 0.007(3) 0.044(3) 0.005(3) C C118 0.030(2) 0.121(4) 0.057(3) -0.010(3) -0.001(2) 0.017(3) C C211 0.111(4) 0.059(3) 0.096(4) 0.039(3) -0.061(3) -0.022(3) C C212 0.186(5) 0.096(3) 0.031(2) -0.083(3) -0.051(3) 0.025(2) C C213 0.060(3) 0.063(3) 0.077(3) 0.000(3) 0.012(3) -0.017(3) C C214 0.109(4) 0.063(3) 0.026(2) 0.026(3) 0.028(2) 0.010(2) C C215 0.070(3) 0.034(2) 0.069(3) 0.004(2) 0.022(2) 0.009(2) C C216 0.057(2) 0.064(3) 0.103(3) -0.040(2) 0.052(2) -0.047(2) C C217 0.053(3) 0.065(3) 0.042(2) -0.003(2) 0.006(2) 0.002(2) C C218 0.043(2) 0.034(2) 0.042(2) -0.015(2) 0.009(2) -0.004(2) C _refine_special_details ;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)] (refinement on F^2^) \s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^ P = 0.0300 ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 19768 _refine_ls_number_parameters 949 _refine_ls_number_constraints 0 _refine_ls_number_restraints 0 _refine_ls_R2_factor_all 0.055 _refine_ls_R2_factor_gt 0.055 _refine_ls_wR2_factor_ref 0.090 _refine_ls_R1_factor_((I>2\s(I)) 0.034 _reflections_with_I>2\s(I) 13710 _refine_ls_shift/su_max 0.011 _refine_ls_shift/su_mean 0.002 _refine_ls_goodness_of_fit_all 0.978 _refine_ls_goodness_of_fit_ref 0.978 _refine_diff_density_max 2.175 _refine_diff_density_min -1.525 _refine_diff_density_esd 0.355 _diffrn_measured_fraction_theta_max 0.963 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.988 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 Cu2 2.663(1) 1_555 1_555 yes Cu1 Cu3 3.105(1) 1_555 1_555 yes Cu1 Fe1 2.899(1) 1_555 1_555 yes Cu1 Fe3 2.608(1) 1_555 1_555 yes Cu1 Fe4 2.663(1) 1_555 1_555 yes Cu1 N1 1.887(3) 1_555 1_555 yes Cu1 C 1.882(3) 1_555 1_555 yes Cu2 Cu3 3.124(1) 1_555 1_555 yes Cu2 Fe2 2.647(1) 1_555 1_555 yes Cu2 Fe3 2.669(1) 1_555 1_555 yes Cu2 Fe4 2.636(1) 1_555 1_555 yes Cu2 N2 1.892(3) 1_555 1_555 yes Cu2 C 1.893(3) 1_555 1_555 yes Cu3 Cu6 2.749(1) 1_555 1_555 yes Cu3 N3 1.861(3) 1_555 1_555 yes Cu3 N4 1.856(3) 1_555 1_555 yes Cu4 Cu5 2.691(1) 1_555 1_555 yes Cu4 Cu6 3.084(1) 1_555 1_555 yes Cu4 Fe5 2.907(1) 1_555 1_555 yes Cu4 Fe7 2.620(1) 1_555 1_555 yes Cu4 Fe8 2.629(1) 1_555 1_555 yes Cu4 N6 1.886(3) 1_555 1_555 yes Cu4 C' 1.884(3) 1_555 1_555 yes Cu5 Cu6 3.127(1) 1_555 1_555 yes Cu5 Fe6 2.619(1) 1_555 1_555 yes Cu5 Fe7 2.643(1) 1_555 1_555 yes Cu5 Fe8 2.698(1) 1_555 1_555 yes Cu5 N5 1.893(2) 1_555 1_555 yes Cu5 C' 1.903(3) 1_555 1_555 yes Cu6 N7 1.864(3) 1_555 1_555 yes Cu6 N8 1.864(3) 1_555 1_555 yes Fe1 Fe2 2.562(1) 1_555 1_555 yes Fe1 Fe3 2.692(1) 1_555 1_555 yes Fe1 Fe4 2.683(1) 1_555 1_555 yes Fe1 C 1.924(3) 1_555 1_555 yes Fe1 C1 1.784(4) 1_555 1_555 yes Fe1 C2 1.766(4) 1_555 1_555 yes Fe1 C3 1.787(3) 1_555 1_555 yes Fe2 Fe3 2.681(1) 1_555 1_555 yes Fe2 Fe4 2.717(1) 1_555 1_555 yes Fe2 C 1.930(3) 1_555 1_555 yes Fe2 C4 1.789(3) 1_555 1_555 yes Fe2 C5 1.772(4) 1_555 1_555 yes Fe2 C6 1.787(4) 1_555 1_555 yes Fe3 C 1.874(3) 1_555 1_555 yes Fe3 C7 1.775(4) 1_555 1_555 yes Fe3 C8 1.782(4) 1_555 1_555 yes Fe3 C9 1.802(4) 1_555 1_555 yes Fe4 C 1.858(3) 1_555 1_555 yes Fe4 C10 1.782(4) 1_555 1_555 yes Fe4 C11 1.777(4) 1_555 1_555 yes Fe4 C12 1.803(4) 1_555 1_555 yes Fe5 Fe6 2.553(1) 1_555 1_555 yes Fe5 Fe7 2.701(1) 1_555 1_555 yes Fe5 Fe8 2.669(1) 1_555 1_555 yes Fe5 C' 1.926(3) 1_555 1_555 yes Fe5 C13 1.786(4) 1_555 1_555 yes Fe5 C14 1.798(3) 1_555 1_555 yes Fe5 C15 1.783(4) 1_555 1_555 yes Fe6 Fe7 2.705(1) 1_555 1_555 yes Fe6 Fe8 2.705(1) 1_555 1_555 yes Fe6 C' 1.915(3) 1_555 1_555 yes Fe6 C16 1.791(3) 1_555 1_555 yes Fe6 C17 1.772(3) 1_555 1_555 yes Fe6 C18 1.784(3) 1_555 1_555 yes Fe7 C' 1.871(3) 1_555 1_555 yes Fe7 C19 1.779(4) 1_555 1_555 yes Fe7 C20 1.780(4) 1_555 1_555 yes Fe7 C21 1.799(3) 1_555 1_555 yes Fe8 C' 1.867(3) 1_555 1_555 yes Fe8 C22 1.785(4) 1_555 1_555 yes Fe8 C23 1.805(3) 1_555 1_555 yes Fe8 C24 1.781(4) 1_555 1_555 yes Cl1 Cl3 2.646(7) 1_555 1_555 yes Cl1 C37 1.809(6) 1_555 1_555 yes Cl2 Cl3 0.922(7) 1_555 1_555 yes Cl2 Cl4 0.710(6) 1_555 1_555 yes Cl2 C37 1.781(7) 1_555 1_555 yes Cl3 Cl4 1.609(9) 1_555 1_555 yes Cl3 C37 2.225(9) 1_555 1_555 yes Cl4 C37 1.535(8) 1_555 1_555 yes O1 C1 1.141(4) 1_555 1_555 yes O2 C2 1.157(4) 1_555 1_555 yes O3 C3 1.151(4) 1_555 1_555 yes O4 C4 1.156(4) 1_555 1_555 yes O5 C5 1.146(4) 1_555 1_555 yes O6 C6 1.138(4) 1_555 1_555 yes O7 C7 1.148(5) 1_555 1_555 yes O8 C8 1.140(4) 1_555 1_555 yes O9 C9 1.142(5) 1_555 1_555 yes O10 C10 1.142(4) 1_555 1_555 yes O11 C11 1.162(5) 1_555 1_555 yes O12 C12 1.133(5) 1_555 1_555 yes O13 C13 1.141(5) 1_555 1_555 yes O14 C14 1.138(4) 1_555 1_555 yes O15 C15 1.144(4) 1_555 1_555 yes O16 C16 1.143(4) 1_555 1_555 yes O17 C17 1.149(4) 1_555 1_555 yes O18 C18 1.153(4) 1_555 1_555 yes O19 C19 1.147(4) 1_555 1_555 yes O20 C20 1.158(5) 1_555 1_555 yes O21 C21 1.143(4) 1_555 1_555 yes O22 C22 1.151(4) 1_555 1_555 yes O23 C23 1.143(4) 1_555 1_555 yes O24 C24 1.148(4) 1_555 1_555 yes N1 N3 1.368(4) 1_555 1_555 yes N1 C27 1.340(4) 1_555 1_555 yes N2 N4 1.370(4) 1_555 1_555 yes N2 C30 1.334(4) 1_555 1_555 yes N3 C25 1.336(4) 1_555 1_555 yes N4 C28 1.347(4) 1_555 1_555 yes N5 N8 1.372(4) 1_555 1_555 yes N5 C36 1.336(4) 1_555 1_555 yes N6 N7 1.373(4) 1_555 1_555 yes N6 C31 1.344(4) 1_555 1_555 yes N7 C33 1.340(4) 1_555 1_555 yes N8 C34 1.336(4) 1_555 1_555 yes N9 C111 1.484(6) 1_555 1_555 yes N9 C113 1.568(6) 1_555 1_555 yes N9 C115 1.483(6) 1_555 1_555 yes N9 C117 1.514(6) 1_555 1_555 yes N10 C211 1.483(6) 1_555 1_555 yes N10 C213 1.569(6) 1_555 1_555 yes N10 C215 1.493(5) 1_555 1_555 yes N10 C217 1.501(5) 1_555 1_555 yes C25 C26 1.381(5) 1_555 1_555 yes C25 H1 0.970 1_555 1_555 yes C26 C27 1.377(5) 1_555 1_555 yes C26 H2 0.970 1_555 1_555 yes C27 H3 0.970 1_555 1_555 yes C28 C29 1.379(4) 1_555 1_555 yes C28 H4 0.970 1_555 1_555 yes C29 C30 1.385(5) 1_555 1_555 yes C29 H5 0.970 1_555 1_555 yes C30 H6 0.970 1_555 1_555 yes C31 C32 1.382(5) 1_555 1_555 yes C31 H7 0.970 1_555 1_555 yes C32 C33 1.379(5) 1_555 1_555 yes C32 H8 0.970 1_555 1_555 yes C33 H9 0.970 1_555 1_555 yes C34 C35 1.373(5) 1_555 1_555 yes C34 H10 0.970 1_555 1_555 yes C35 C36 1.378(5) 1_555 1_555 yes C35 H11 0.970 1_555 1_555 yes C36 H12 0.970 1_555 1_555 yes C111 C112 1.503(6) 1_555 1_555 yes C111 H13 0.970 1_555 1_555 yes C111 H14 0.970 1_555 1_555 yes C112 H15 0.970 1_555 1_555 yes C112 H16 0.970 1_555 1_555 yes C112 H17 0.970 1_555 1_555 yes C113 C114 1.487(7) 1_555 1_555 yes C113 H18 0.970 1_555 1_555 yes C113 H19 0.970 1_555 1_555 yes C114 H20 0.970 1_555 1_555 yes C114 H21 0.970 1_555 1_555 yes C114 H22 0.970 1_555 1_555 yes C115 C116 1.470(8) 1_555 1_555 yes C115 H23 0.970 1_555 1_555 yes C115 H24 0.970 1_555 1_555 yes C116 H25 0.970 1_555 1_555 yes C116 H26 0.970 1_555 1_555 yes C116 H27 0.970 1_555 1_555 yes C117 C118 1.459(7) 1_555 1_555 yes C117 H28 0.970 1_555 1_555 yes C117 H29 0.970 1_555 1_555 yes C118 H30 0.970 1_555 1_555 yes C118 H31 0.970 1_555 1_555 yes C118 H32 0.970 1_555 1_555 yes C211 C212 1.699(8) 1_555 1_555 yes C211 H33 0.970 1_555 1_555 yes C211 H34 0.970 1_555 1_555 yes C212 H35 0.970 1_555 1_555 yes C212 H36 0.970 1_555 1_555 yes C212 H37 0.970 1_555 1_555 yes C213 C214 1.465(7) 1_555 1_555 yes C213 H38 0.970 1_555 1_555 yes C213 H39 0.970 1_555 1_555 yes C214 H40 0.970 1_555 1_555 yes C214 H41 0.970 1_555 1_555 yes C214 H42 0.970 1_555 1_555 yes C215 C216 1.578(7) 1_555 1_555 yes C215 H43 0.970 1_555 1_555 yes C215 H44 0.970 1_555 1_555 yes C216 H45 0.970 1_555 1_555 yes C216 H46 0.970 1_555 1_555 yes C216 H47 0.970 1_555 1_555 yes C217 C218 1.526(6) 1_555 1_555 yes C217 H48 0.970 1_555 1_555 yes C217 H49 0.970 1_555 1_555 yes C218 H50 0.970 1_555 1_555 yes C218 H51 0.970 1_555 1_555 yes C218 H52 0.970 1_555 1_555 yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cu2 Cu1 Cu3 65.05(2) 1_555 1_555 1_555 yes Cu2 Cu1 Fe1 86.20(2) 1_555 1_555 1_555 yes Cu2 Cu1 Fe3 60.85(2) 1_555 1_555 1_555 yes Cu2 Cu1 Fe4 59.33(2) 1_555 1_555 1_555 yes Cu2 Cu1 N1 126.6(1) 1_555 1_555 1_555 yes Cu2 Cu1 C 45.3(1) 1_555 1_555 1_555 yes Cu3 Cu1 Fe1 150.80(2) 1_555 1_555 1_555 yes Cu3 Cu1 Fe3 107.56(2) 1_555 1_555 1_555 yes Cu3 Cu1 Fe4 100.50(2) 1_555 1_555 1_555 yes Cu3 Cu1 N1 61.9(1) 1_555 1_555 1_555 yes Cu3 Cu1 C 110.2(1) 1_555 1_555 1_555 yes Fe1 Cu1 Fe3 58.24(2) 1_555 1_555 1_555 yes Fe1 Cu1 Fe4 57.51(1) 1_555 1_555 1_555 yes Fe1 Cu1 N1 147.2(1) 1_555 1_555 1_555 yes Fe1 Cu1 C 40.9(1) 1_555 1_555 1_555 yes Fe3 Cu1 Fe4 90.16(2) 1_555 1_555 1_555 yes Fe3 Cu1 N1 131.9(1) 1_555 1_555 1_555 yes Fe3 Cu1 C 45.9(1) 1_555 1_555 1_555 yes Fe4 Cu1 N1 136.8(1) 1_555 1_555 1_555 yes Fe4 Cu1 C 44.3(1) 1_555 1_555 1_555 yes N1 Cu1 C 171.7(1) 1_555 1_555 1_555 yes Cu1 Cu2 Cu3 64.33(2) 1_555 1_555 1_555 yes Cu1 Cu2 Fe2 91.68(2) 1_555 1_555 1_555 yes Cu1 Cu2 Fe3 58.56(2) 1_555 1_555 1_555 yes Cu1 Cu2 Fe4 60.33(2) 1_555 1_555 1_555 yes Cu1 Cu2 N2 125.7(1) 1_555 1_555 1_555 yes Cu1 Cu2 C 45.0(1) 1_555 1_555 1_555 yes Cu3 Cu2 Fe2 155.79(2) 1_555 1_555 1_555 yes Cu3 Cu2 Fe3 105.46(2) 1_555 1_555 1_555 yes Cu3 Cu2 Fe4 100.63(2) 1_555 1_555 1_555 yes Cu3 Cu2 N2 61.4(1) 1_555 1_555 1_555 yes Cu3 Cu2 C 109.1(1) 1_555 1_555 1_555 yes Fe2 Cu2 Fe3 60.57(2) 1_555 1_555 1_555 yes Fe2 Cu2 Fe4 61.89(2) 1_555 1_555 1_555 yes Fe2 Cu2 N2 142.5(1) 1_555 1_555 1_555 yes Fe2 Cu2 C 46.7(1) 1_555 1_555 1_555 yes Fe3 Cu2 Fe4 89.42(2) 1_555 1_555 1_555 yes Fe3 Cu2 N2 137.9(1) 1_555 1_555 1_555 yes Fe3 Cu2 C 44.6(1) 1_555 1_555 1_555 yes Fe4 Cu2 N2 130.9(1) 1_555 1_555 1_555 yes Fe4 Cu2 C 44.8(1) 1_555 1_555 1_555 yes N2 Cu2 C 170.1(1) 1_555 1_555 1_555 yes Cu1 Cu3 Cu2 50.62(1) 1_555 1_555 1_555 yes Cu1 Cu3 Cu6 143.54(2) 1_555 1_555 1_555 yes Cu1 Cu3 N3 62.8(1) 1_555 1_555 1_555 yes Cu1 Cu3 N4 113.3(1) 1_555 1_555 1_555 yes Cu2 Cu3 Cu6 146.47(2) 1_555 1_555 1_555 yes Cu2 Cu3 N3 113.3(1) 1_555 1_555 1_555 yes Cu2 Cu3 N4 62.7(1) 1_555 1_555 1_555 yes Cu6 Cu3 N3 91.6(1) 1_555 1_555 1_555 yes Cu6 Cu3 N4 92.8(1) 1_555 1_555 1_555 yes N3 Cu3 N4 175.6(1) 1_555 1_555 1_555 yes Cu5 Cu4 Cu6 65.15(1) 1_555 1_555 1_555 yes Cu5 Cu4 Fe5 85.79(2) 1_555 1_555 1_555 yes Cu5 Cu4 Fe7 59.68(2) 1_555 1_555 1_555 yes Cu5 Cu4 Fe8 60.93(1) 1_555 1_555 1_555 yes Cu5 Cu4 N6 127.9(1) 1_555 1_555 1_555 yes Cu5 Cu4 C' 45.0(1) 1_555 1_555 1_555 yes Cu6 Cu4 Fe5 150.74(2) 1_555 1_555 1_555 yes Cu6 Cu4 Fe7 105.73(2) 1_555 1_555 1_555 yes Cu6 Cu4 Fe8 102.36(2) 1_555 1_555 1_555 yes Cu6 Cu4 N6 62.7(1) 1_555 1_555 1_555 yes Cu6 Cu4 C' 110.08(7) 1_555 1_555 1_555 yes Fe5 Cu4 Fe7 58.24(1) 1_555 1_555 1_555 yes Fe5 Cu4 Fe8 57.38(2) 1_555 1_555 1_555 yes Fe5 Cu4 N6 146.0(1) 1_555 1_555 1_555 yes Fe5 Cu4 C' 40.8(1) 1_555 1_555 1_555 yes Fe7 Cu4 Fe8 90.80(2) 1_555 1_555 1_555 yes Fe7 Cu4 N6 138.2(1) 1_555 1_555 1_555 yes Fe7 Cu4 C' 45.6(1) 1_555 1_555 1_555 yes Fe8 Cu4 N6 130.1(1) 1_555 1_555 1_555 yes Fe8 Cu4 C' 45.2(1) 1_555 1_555 1_555 yes N6 Cu4 C' 171.7(1) 1_555 1_555 1_555 yes Cu4 Cu5 Cu6 63.50(1) 1_555 1_555 1_555 yes Cu4 Cu5 Fe6 91.30(2) 1_555 1_555 1_555 yes Cu4 Cu5 Fe7 58.82(1) 1_555 1_555 1_555 yes Cu4 Cu5 Fe8 58.39(2) 1_555 1_555 1_555 yes Cu4 Cu5 N5 125.5(1) 1_555 1_555 1_555 yes Cu4 Cu5 C' 44.4(1) 1_555 1_555 1_555 yes Cu6 Cu5 Fe6 154.55(2) 1_555 1_555 1_555 yes Cu6 Cu5 Fe7 103.96(2) 1_555 1_555 1_555 yes Cu6 Cu5 Fe8 99.67(2) 1_555 1_555 1_555 yes Cu6 Cu5 N5 62.1(1) 1_555 1_555 1_555 yes Cu6 Cu5 C' 107.8(1) 1_555 1_555 1_555 yes Fe6 Cu5 Fe7 61.86(2) 1_555 1_555 1_555 yes Fe6 Cu5 Fe8 61.16(2) 1_555 1_555 1_555 yes Fe6 Cu5 N5 143.2(1) 1_555 1_555 1_555 yes Fe6 Cu5 C' 46.9(1) 1_555 1_555 1_555 yes Fe7 Cu5 Fe8 88.79(2) 1_555 1_555 1_555 yes Fe7 Cu5 N5 134.8(1) 1_555 1_555 1_555 yes Fe7 Cu5 C' 45.0(1) 1_555 1_555 1_555 yes Fe8 Cu5 N5 134.2(1) 1_555 1_555 1_555 yes Fe8 Cu5 C' 43.8(1) 1_555 1_555 1_555 yes N5 Cu5 C' 169.9(1) 1_555 1_555 1_555 yes Cu3 Cu6 Cu4 153.47(2) 1_555 1_555 1_555 yes Cu3 Cu6 Cu5 153.41(2) 1_555 1_555 1_555 yes Cu3 Cu6 N7 91.1(1) 1_555 1_555 1_555 yes Cu3 Cu6 N8 92.5(1) 1_555 1_555 1_555 yes Cu4 Cu6 Cu5 51.36(1) 1_555 1_555 1_555 yes Cu4 Cu6 N7 62.9(1) 1_555 1_555 1_555 yes Cu4 Cu6 N8 113.5(1) 1_555 1_555 1_555 yes Cu5 Cu6 N7 114.2(1) 1_555 1_555 1_555 yes Cu5 Cu6 N8 62.2(1) 1_555 1_555 1_555 yes N7 Cu6 N8 176.4(1) 1_555 1_555 1_555 yes Cu1 Fe1 Fe2 88.25(2) 1_555 1_555 1_555 yes Cu1 Fe1 Fe3 55.46(2) 1_555 1_555 1_555 yes Cu1 Fe1 Fe4 56.82(1) 1_555 1_555 1_555 yes Cu1 Fe1 C 39.8(1) 1_555 1_555 1_555 yes Cu1 Fe1 C1 72.2(1) 1_555 1_555 1_555 yes Cu1 Fe1 C2 116.5(1) 1_555 1_555 1_555 yes Cu1 Fe1 C3 146.3(1) 1_555 1_555 1_555 yes Fe2 Fe1 Fe3 61.31(2) 1_555 1_555 1_555 yes Fe2 Fe1 Fe4 62.34(2) 1_555 1_555 1_555 yes Fe2 Fe1 C 48.4(1) 1_555 1_555 1_555 yes Fe2 Fe1 C1 154.6(1) 1_555 1_555 1_555 yes Fe2 Fe1 C2 108.7(1) 1_555 1_555 1_555 yes Fe2 Fe1 C3 89.1(1) 1_555 1_555 1_555 yes Fe3 Fe1 Fe4 87.95(2) 1_555 1_555 1_555 yes Fe3 Fe1 C 44.1(1) 1_555 1_555 1_555 yes Fe3 Fe1 C1 115.6(1) 1_555 1_555 1_555 yes Fe3 Fe1 C2 79.8(1) 1_555 1_555 1_555 yes Fe3 Fe1 C3 146.1(1) 1_555 1_555 1_555 yes Fe4 Fe1 C 43.8(1) 1_555 1_555 1_555 yes Fe4 Fe1 C1 92.9(1) 1_555 1_555 1_555 yes Fe4 Fe1 C2 167.5(1) 1_555 1_555 1_555 yes Fe4 Fe1 C3 92.6(1) 1_555 1_555 1_555 yes C Fe1 C1 110.1(1) 1_555 1_555 1_555 yes C Fe1 C2 123.8(1) 1_555 1_555 1_555 yes C Fe1 C3 127.0(1) 1_555 1_555 1_555 yes C1 Fe1 C2 94.7(2) 1_555 1_555 1_555 yes C1 Fe1 C3 98.2(2) 1_555 1_555 1_555 yes C2 Fe1 C3 96.1(2) 1_555 1_555 1_555 yes Cu2 Fe2 Fe1 93.80(2) 1_555 1_555 1_555 yes Cu2 Fe2 Fe3 60.13(2) 1_555 1_555 1_555 yes Cu2 Fe2 Fe4 58.84(2) 1_555 1_555 1_555 yes Cu2 Fe2 C 45.6(1) 1_555 1_555 1_555 yes Cu2 Fe2 C4 66.8(1) 1_555 1_555 1_555 yes Cu2 Fe2 C5 119.0(1) 1_555 1_555 1_555 yes Cu2 Fe2 C6 142.9(1) 1_555 1_555 1_555 yes Fe1 Fe2 Fe3 61.73(2) 1_555 1_555 1_555 yes Fe1 Fe2 Fe4 61.03(2) 1_555 1_555 1_555 yes Fe1 Fe2 C 48.2(1) 1_555 1_555 1_555 yes Fe1 Fe2 C4 156.6(1) 1_555 1_555 1_555 yes Fe1 Fe2 C5 103.8(1) 1_555 1_555 1_555 yes Fe1 Fe2 C6 88.9(1) 1_555 1_555 1_555 yes Fe3 Fe2 Fe4 87.48(2) 1_555 1_555 1_555 yes Fe3 Fe2 C 44.3(1) 1_555 1_555 1_555 yes Fe3 Fe2 C4 96.1(1) 1_555 1_555 1_555 yes Fe3 Fe2 C5 164.5(1) 1_555 1_555 1_555 yes Fe3 Fe2 C6 89.5(1) 1_555 1_555 1_555 yes Fe4 Fe2 C 43.1(1) 1_555 1_555 1_555 yes Fe4 Fe2 C4 114.1(1) 1_555 1_555 1_555 yes Fe4 Fe2 C5 80.0(1) 1_555 1_555 1_555 yes Fe4 Fe2 C6 147.1(1) 1_555 1_555 1_555 yes C Fe2 C4 111.2(1) 1_555 1_555 1_555 yes C Fe2 C5 122.5(1) 1_555 1_555 1_555 yes C Fe2 C6 125.4(1) 1_555 1_555 1_555 yes C4 Fe2 C5 97.3(2) 1_555 1_555 1_555 yes C4 Fe2 C6 98.8(2) 1_555 1_555 1_555 yes C5 Fe2 C6 96.1(2) 1_555 1_555 1_555 yes Cu1 Fe3 Cu2 60.60(2) 1_555 1_555 1_555 yes Cu1 Fe3 Fe1 66.30(2) 1_555 1_555 1_555 yes Cu1 Fe3 Fe2 92.14(2) 1_555 1_555 1_555 yes Cu1 Fe3 C 46.1(1) 1_555 1_555 1_555 yes Cu1 Fe3 C7 102.2(1) 1_555 1_555 1_555 yes Cu1 Fe3 C8 69.9(1) 1_555 1_555 1_555 yes Cu1 Fe3 C9 159.6(1) 1_555 1_555 1_555 yes Cu2 Fe3 Fe1 90.40(2) 1_555 1_555 1_555 yes Cu2 Fe3 Fe2 59.31(2) 1_555 1_555 1_555 yes Cu2 Fe3 C 45.1(1) 1_555 1_555 1_555 yes Cu2 Fe3 C7 65.5(1) 1_555 1_555 1_555 yes Cu2 Fe3 C8 120.5(1) 1_555 1_555 1_555 yes Cu2 Fe3 C9 139.1(1) 1_555 1_555 1_555 yes Fe1 Fe3 Fe2 56.96(2) 1_555 1_555 1_555 yes Fe1 Fe3 C 45.6(1) 1_555 1_555 1_555 yes Fe1 Fe3 C7 155.6(1) 1_555 1_555 1_555 yes Fe1 Fe3 C8 98.5(1) 1_555 1_555 1_555 yes Fe1 Fe3 C9 103.1(1) 1_555 1_555 1_555 yes Fe2 Fe3 C 46.0(1) 1_555 1_555 1_555 yes Fe2 Fe3 C7 104.3(1) 1_555 1_555 1_555 yes Fe2 Fe3 C8 154.6(1) 1_555 1_555 1_555 yes Fe2 Fe3 C9 96.2(1) 1_555 1_555 1_555 yes C Fe3 C7 110.6(2) 1_555 1_555 1_555 yes C Fe3 C8 113.4(2) 1_555 1_555 1_555 yes C Fe3 C9 138.2(1) 1_555 1_555 1_555 yes C7 Fe3 C8 97.2(2) 1_555 1_555 1_555 yes C7 Fe3 C9 93.7(2) 1_555 1_555 1_555 yes C8 Fe3 C9 95.8(2) 1_555 1_555 1_555 yes Cu1 Fe4 Cu2 60.34(2) 1_555 1_555 1_555 yes Cu1 Fe4 Fe1 65.67(2) 1_555 1_555 1_555 yes Cu1 Fe4 Fe2 90.17(2) 1_555 1_555 1_555 yes Cu1 Fe4 C 45.0(1) 1_555 1_555 1_555 yes Cu1 Fe4 C10 65.9(1) 1_555 1_555 1_555 yes Cu1 Fe4 C11 111.1(1) 1_555 1_555 1_555 yes Cu1 Fe4 C12 147.2(1) 1_555 1_555 1_555 yes Cu2 Fe4 Fe1 91.31(2) 1_555 1_555 1_555 yes Cu2 Fe4 Fe2 59.26(2) 1_555 1_555 1_555 yes Cu2 Fe4 C 45.9(1) 1_555 1_555 1_555 yes Cu2 Fe4 C10 111.3(1) 1_555 1_555 1_555 yes Cu2 Fe4 C11 69.3(1) 1_555 1_555 1_555 yes Cu2 Fe4 C12 151.1(1) 1_555 1_555 1_555 yes Fe1 Fe4 Fe2 56.64(2) 1_555 1_555 1_555 yes Fe1 Fe4 C 45.8(1) 1_555 1_555 1_555 yes Fe1 Fe4 C10 102.7(1) 1_555 1_555 1_555 yes Fe1 Fe4 C11 157.3(1) 1_555 1_555 1_555 yes Fe1 Fe4 C12 96.1(1) 1_555 1_555 1_555 yes Fe2 Fe4 C 45.2(1) 1_555 1_555 1_555 yes Fe2 Fe4 C10 154.4(1) 1_555 1_555 1_555 yes Fe2 Fe4 C11 101.9(1) 1_555 1_555 1_555 yes Fe2 Fe4 C12 102.4(1) 1_555 1_555 1_555 yes C Fe4 C10 110.1(1) 1_555 1_555 1_555 yes C Fe4 C11 115.0(2) 1_555 1_555 1_555 yes C Fe4 C12 137.5(2) 1_555 1_555 1_555 yes C10 Fe4 C11 95.4(2) 1_555 1_555 1_555 yes C10 Fe4 C12 94.2(2) 1_555 1_555 1_555 yes C11 Fe4 C12 96.0(2) 1_555 1_555 1_555 yes Cu4 Fe5 Fe6 87.88(2) 1_555 1_555 1_555 yes Cu4 Fe5 Fe7 55.55(1) 1_555 1_555 1_555 yes Cu4 Fe5 Fe8 56.06(1) 1_555 1_555 1_555 yes Cu4 Fe5 C' 39.7(1) 1_555 1_555 1_555 yes Cu4 Fe5 C13 70.5(1) 1_555 1_555 1_555 yes Cu4 Fe5 C14 140.2(1) 1_555 1_555 1_555 yes Cu4 Fe5 C15 122.7(1) 1_555 1_555 1_555 yes Fe6 Fe5 Fe7 61.89(2) 1_555 1_555 1_555 yes Fe6 Fe5 Fe8 62.37(2) 1_555 1_555 1_555 yes Fe6 Fe5 C' 48.2(1) 1_555 1_555 1_555 yes Fe6 Fe5 C13 156.4(1) 1_555 1_555 1_555 yes Fe6 Fe5 C14 88.3(1) 1_555 1_555 1_555 yes Fe6 Fe5 C15 105.4(1) 1_555 1_555 1_555 yes Fe7 Fe5 Fe8 88.20(2) 1_555 1_555 1_555 yes Fe7 Fe5 C' 43.8(1) 1_555 1_555 1_555 yes Fe7 Fe5 C13 96.9(1) 1_555 1_555 1_555 yes Fe7 Fe5 C14 88.2(1) 1_555 1_555 1_555 yes Fe7 Fe5 C15 166.4(1) 1_555 1_555 1_555 yes Fe8 Fe5 C' 44.4(1) 1_555 1_555 1_555 yes Fe8 Fe5 C13 109.7(1) 1_555 1_555 1_555 yes Fe8 Fe5 C14 148.2(1) 1_555 1_555 1_555 yes Fe8 Fe5 C15 81.2(1) 1_555 1_555 1_555 yes C' Fe5 C13 109.8(1) 1_555 1_555 1_555 yes C' Fe5 C14 123.7(1) 1_555 1_555 1_555 yes C' Fe5 C15 124.8(1) 1_555 1_555 1_555 yes C13 Fe5 C14 102.0(2) 1_555 1_555 1_555 yes C13 Fe5 C15 94.6(2) 1_555 1_555 1_555 yes C14 Fe5 C15 96.4(2) 1_555 1_555 1_555 yes Cu5 Fe6 Fe5 95.03(2) 1_555 1_555 1_555 yes Cu5 Fe6 Fe7 59.53(1) 1_555 1_555 1_555 yes Cu5 Fe6 Fe8 60.87(2) 1_555 1_555 1_555 yes Cu5 Fe6 C' 46.5(1) 1_555 1_555 1_555 yes Cu5 Fe6 C16 67.9(1) 1_555 1_555 1_555 yes Cu5 Fe6 C17 148.0(1) 1_555 1_555 1_555 yes Cu5 Fe6 C18 113.0(1) 1_555 1_555 1_555 yes Fe5 Fe6 Fe7 61.75(2) 1_555 1_555 1_555 yes Fe5 Fe6 Fe8 60.92(2) 1_555 1_555 1_555 yes Fe5 Fe6 C' 48.5(1) 1_555 1_555 1_555 yes Fe5 Fe6 C16 154.0(1) 1_555 1_555 1_555 yes Fe5 Fe6 C17 85.7(1) 1_555 1_555 1_555 yes Fe5 Fe6 C18 107.1(1) 1_555 1_555 1_555 yes Fe7 Fe6 Fe8 87.38(2) 1_555 1_555 1_555 yes Fe7 Fe6 C' 43.8(1) 1_555 1_555 1_555 yes Fe7 Fe6 C16 118.7(1) 1_555 1_555 1_555 yes Fe7 Fe6 C17 142.6(1) 1_555 1_555 1_555 yes Fe7 Fe6 C18 77.2(1) 1_555 1_555 1_555 yes Fe8 Fe6 C' 43.6(1) 1_555 1_555 1_555 yes Fe8 Fe6 C16 93.2(1) 1_555 1_555 1_555 yes Fe8 Fe6 C17 92.5(1) 1_555 1_555 1_555 yes Fe8 Fe6 C18 164.0(1) 1_555 1_555 1_555 yes C' Fe6 C16 111.7(1) 1_555 1_555 1_555 yes C' Fe6 C17 125.4(1) 1_555 1_555 1_555 yes C' Fe6 C18 120.9(1) 1_555 1_555 1_555 yes C16 Fe6 C17 98.7(2) 1_555 1_555 1_555 yes C16 Fe6 C18 97.8(1) 1_555 1_555 1_555 yes C17 Fe6 C18 97.2(1) 1_555 1_555 1_555 yes Cu4 Fe7 Cu5 61.50(1) 1_555 1_555 1_555 yes Cu4 Fe7 Fe5 66.22(2) 1_555 1_555 1_555 yes Cu4 Fe7 Fe6 90.98(2) 1_555 1_555 1_555 yes Cu4 Fe7 C' 46.0(1) 1_555 1_555 1_555 yes Cu4 Fe7 C19 113.0(1) 1_555 1_555 1_555 yes Cu4 Fe7 C20 64.6(1) 1_555 1_555 1_555 yes Cu4 Fe7 C21 146.1(1) 1_555 1_555 1_555 yes Cu5 Fe7 Fe5 91.04(2) 1_555 1_555 1_555 yes Cu5 Fe7 Fe6 58.62(2) 1_555 1_555 1_555 yes Cu5 Fe7 C' 46.0(1) 1_555 1_555 1_555 yes Cu5 Fe7 C19 69.5(1) 1_555 1_555 1_555 yes Cu5 Fe7 C20 110.2(1) 1_555 1_555 1_555 yes Cu5 Fe7 C21 151.8(1) 1_555 1_555 1_555 yes Fe5 Fe7 Fe6 56.36(2) 1_555 1_555 1_555 yes Fe5 Fe7 C' 45.5(1) 1_555 1_555 1_555 yes Fe5 Fe7 C19 155.8(1) 1_555 1_555 1_555 yes Fe5 Fe7 C20 104.6(1) 1_555 1_555 1_555 yes Fe5 Fe7 C21 97.5(1) 1_555 1_555 1_555 yes Fe6 Fe7 C' 45.1(1) 1_555 1_555 1_555 yes Fe6 Fe7 C19 100.1(1) 1_555 1_555 1_555 yes Fe6 Fe7 C20 154.7(1) 1_555 1_555 1_555 yes Fe6 Fe7 C21 104.6(1) 1_555 1_555 1_555 yes C' Fe7 C19 115.1(2) 1_555 1_555 1_555 yes C' Fe7 C20 110.1(2) 1_555 1_555 1_555 yes C' Fe7 C21 139.2(1) 1_555 1_555 1_555 yes C19 Fe7 C20 95.9(2) 1_555 1_555 1_555 yes C19 Fe7 C21 93.9(2) 1_555 1_555 1_555 yes C20 Fe7 C21 93.6(2) 1_555 1_555 1_555 yes Cu4 Fe8 Cu5 60.68(1) 1_555 1_555 1_555 yes Cu4 Fe8 Fe5 66.56(2) 1_555 1_555 1_555 yes Cu4 Fe8 Fe6 90.77(2) 1_555 1_555 1_555 yes Cu4 Fe8 C' 45.8(1) 1_555 1_555 1_555 yes Cu4 Fe8 C22 97.3(1) 1_555 1_555 1_555 yes Cu4 Fe8 C23 163.5(1) 1_555 1_555 1_555 yes Cu4 Fe8 C24 71.6(1) 1_555 1_555 1_555 yes Cu5 Fe8 Fe5 90.57(2) 1_555 1_555 1_555 yes Cu5 Fe8 Fe6 57.97(2) 1_555 1_555 1_555 yes Cu5 Fe8 C' 44.8(1) 1_555 1_555 1_555 yes Cu5 Fe8 C22 66.5(1) 1_555 1_555 1_555 yes Cu5 Fe8 C23 134.9(1) 1_555 1_555 1_555 yes Cu5 Fe8 C24 125.4(1) 1_555 1_555 1_555 yes Fe5 Fe8 Fe6 56.71(2) 1_555 1_555 1_555 yes Fe5 Fe8 C' 46.2(1) 1_555 1_555 1_555 yes Fe5 Fe8 C22 156.8(1) 1_555 1_555 1_555 yes Fe5 Fe8 C23 104.0(1) 1_555 1_555 1_555 yes Fe5 Fe8 C24 93.7(1) 1_555 1_555 1_555 yes Fe6 Fe8 C' 45.0(1) 1_555 1_555 1_555 yes Fe6 Fe8 C22 109.4(1) 1_555 1_555 1_555 yes Fe6 Fe8 C23 94.9(1) 1_555 1_555 1_555 yes Fe6 Fe8 C24 150.1(1) 1_555 1_555 1_555 yes C' Fe8 C22 110.6(1) 1_555 1_555 1_555 yes C' Fe8 C23 137.2(1) 1_555 1_555 1_555 yes C' Fe8 C24 112.8(1) 1_555 1_555 1_555 yes C22 Fe8 C23 95.3(2) 1_555 1_555 1_555 yes C22 Fe8 C24 96.9(2) 1_555 1_555 1_555 yes C23 Fe8 C24 96.5(2) 1_555 1_555 1_555 yes Cl3 Cl1 C37 56.2(2) 1_555 1_555 1_555 yes Cl3 Cl2 Cl4 160.8(7) 1_555 1_555 1_555 yes Cl3 Cl2 C37 106.4(5) 1_555 1_555 1_555 yes Cl4 Cl2 C37 58.6(5) 1_555 1_555 1_555 yes Cl1 Cl3 Cl2 92.0(5) 1_555 1_555 1_555 yes Cl1 Cl3 Cl4 84.7(3) 1_555 1_555 1_555 yes Cl1 Cl3 C37 42.5(2) 1_555 1_555 1_555 yes Cl2 Cl3 Cl4 8.3(3) 1_555 1_555 1_555 yes Cl2 Cl3 C37 50.2(4) 1_555 1_555 1_555 yes Cl4 Cl3 C37 43.6(3) 1_555 1_555 1_555 yes Cl2 Cl4 Cl3 10.8(4) 1_555 1_555 1_555 yes Cl2 Cl4 C37 98.2(6) 1_555 1_555 1_555 yes Cl3 Cl4 C37 90.0(4) 1_555 1_555 1_555 yes Cu1 N1 N3 117.6(2) 1_555 1_555 1_555 yes Cu1 N1 C27 135.3(2) 1_555 1_555 1_555 yes N3 N1 C27 107.1(3) 1_555 1_555 1_555 yes Cu2 N2 N4 117.9(2) 1_555 1_555 1_555 yes Cu2 N2 C30 133.0(2) 1_555 1_555 1_555 yes N4 N2 C30 108.1(3) 1_555 1_555 1_555 yes Cu3 N3 N1 117.6(2) 1_555 1_555 1_555 yes Cu3 N3 C25 134.2(2) 1_555 1_555 1_555 yes N1 N3 C25 108.1(3) 1_555 1_555 1_555 yes Cu3 N4 N2 117.6(2) 1_555 1_555 1_555 yes Cu3 N4 C28 135.0(2) 1_555 1_555 1_555 yes N2 N4 C28 107.4(2) 1_555 1_555 1_555 yes Cu5 N5 N8 117.0(2) 1_555 1_555 1_555 yes Cu5 N5 C36 135.2(2) 1_555 1_555 1_555 yes N8 N5 C36 107.8(2) 1_555 1_555 1_555 yes Cu4 N6 N7 116.5(2) 1_555 1_555 1_555 yes Cu4 N6 C31 135.5(2) 1_555 1_555 1_555 yes N7 N6 C31 107.8(3) 1_555 1_555 1_555 yes Cu6 N7 N6 117.7(2) 1_555 1_555 1_555 yes Cu6 N7 C33 135.0(2) 1_555 1_555 1_555 yes N6 N7 C33 107.4(3) 1_555 1_555 1_555 yes Cu6 N8 N5 118.7(2) 1_555 1_555 1_555 yes Cu6 N8 C34 133.7(2) 1_555 1_555 1_555 yes N5 N8 C34 107.4(3) 1_555 1_555 1_555 yes C111 N9 C113 107.7(3) 1_555 1_555 1_555 yes C111 N9 C115 111.4(4) 1_555 1_555 1_555 yes C111 N9 C117 112.8(3) 1_555 1_555 1_555 yes C113 N9 C115 110.8(3) 1_555 1_555 1_555 yes C113 N9 C117 105.2(3) 1_555 1_555 1_555 yes C115 N9 C117 108.8(4) 1_555 1_555 1_555 yes C211 N10 C213 104.0(3) 1_555 1_555 1_555 yes C211 N10 C215 111.9(3) 1_555 1_555 1_555 yes C211 N10 C217 115.2(3) 1_555 1_555 1_555 yes C213 N10 C215 109.5(3) 1_555 1_555 1_555 yes C213 N10 C217 108.6(3) 1_555 1_555 1_555 yes C215 N10 C217 107.5(3) 1_555 1_555 1_555 yes Cu1 C Cu2 89.8(1) 1_555 1_555 1_555 yes Cu1 C Fe1 99.3(1) 1_555 1_555 1_555 yes Cu1 C Fe2 176.5(2) 1_555 1_555 1_555 yes Cu1 C Fe3 88.0(1) 1_555 1_555 1_555 yes Cu1 C Fe4 90.8(1) 1_555 1_555 1_555 yes Cu2 C Fe1 171.0(2) 1_555 1_555 1_555 yes Cu2 C Fe2 87.7(1) 1_555 1_555 1_555 yes Cu2 C Fe3 90.3(1) 1_555 1_555 1_555 yes Cu2 C Fe4 89.3(1) 1_555 1_555 1_555 yes Fe1 C Fe2 83.3(1) 1_555 1_555 1_555 yes Fe1 C Fe3 90.3(1) 1_555 1_555 1_555 yes Fe1 C Fe4 90.4(1) 1_555 1_555 1_555 yes Fe2 C Fe3 89.6(1) 1_555 1_555 1_555 yes Fe2 C Fe4 91.6(1) 1_555 1_555 1_555 yes Fe3 C Fe4 178.7(2) 1_555 1_555 1_555 yes Cu4 C' Cu5 90.6(1) 1_555 1_555 1_555 yes Cu4 C' Fe5 99.5(1) 1_555 1_555 1_555 yes Cu4 C' Fe6 177.2(2) 1_555 1_555 1_555 yes Cu4 C' Fe7 88.5(1) 1_555 1_555 1_555 yes Cu4 C' Fe8 89.0(1) 1_555 1_555 1_555 yes Cu5 C' Fe5 169.9(2) 1_555 1_555 1_555 yes Cu5 C' Fe6 86.6(1) 1_555 1_555 1_555 yes Cu5 C' Fe7 88.9(1) 1_555 1_555 1_555 yes Cu5 C' Fe8 91.4(1) 1_555 1_555 1_555 yes Fe5 C' Fe6 83.3(1) 1_555 1_555 1_555 yes Fe5 C' Fe7 90.7(1) 1_555 1_555 1_555 yes Fe5 C' Fe8 89.4(1) 1_555 1_555 1_555 yes Fe6 C' Fe7 91.2(1) 1_555 1_555 1_555 yes Fe6 C' Fe8 91.3(1) 1_555 1_555 1_555 yes Fe7 C' Fe8 177.5(2) 1_555 1_555 1_555 yes Fe1 C1 O1 175.0(3) 1_555 1_555 1_555 yes Fe1 C2 O2 174.9(3) 1_555 1_555 1_555 yes Fe1 C3 O3 177.8(3) 1_555 1_555 1_555 yes Fe2 C4 O4 172.9(3) 1_555 1_555 1_555 yes Fe2 C5 O5 175.4(3) 1_555 1_555 1_555 yes Fe2 C6 O6 177.7(3) 1_555 1_555 1_555 yes Fe3 C7 O7 171.0(4) 1_555 1_555 1_555 yes Fe3 C8 O8 174.6(4) 1_555 1_555 1_555 yes Fe3 C9 O9 177.9(3) 1_555 1_555 1_555 yes Fe4 C10 O10 171.9(3) 1_555 1_555 1_555 yes Fe4 C11 O11 174.1(3) 1_555 1_555 1_555 yes Fe4 C12 O12 177.1(4) 1_555 1_555 1_555 yes Fe5 C13 O13 176.1(3) 1_555 1_555 1_555 yes Fe5 C14 O14 177.8(3) 1_555 1_555 1_555 yes Fe5 C15 O15 176.1(3) 1_555 1_555 1_555 yes Fe6 C16 O16 173.1(3) 1_555 1_555 1_555 yes Fe6 C17 O17 177.9(3) 1_555 1_555 1_555 yes Fe6 C18 O18 174.8(3) 1_555 1_555 1_555 yes Fe7 C19 O19 173.3(3) 1_555 1_555 1_555 yes Fe7 C20 O20 170.6(4) 1_555 1_555 1_555 yes Fe7 C21 O21 177.1(3) 1_555 1_555 1_555 yes Fe8 C22 O22 173.0(3) 1_555 1_555 1_555 yes Fe8 C23 O23 177.4(3) 1_555 1_555 1_555 yes Fe8 C24 O24 175.6(3) 1_555 1_555 1_555 yes N3 C25 C26 110.0(3) 1_555 1_555 1_555 yes N3 C25 H1 125.0 1_555 1_555 1_555 yes C26 C25 H1 125.0 1_555 1_555 1_555 yes C25 C26 C27 104.2(3) 1_555 1_555 1_555 yes C25 C26 H2 127.9 1_555 1_555 1_555 yes C27 C26 H2 127.9 1_555 1_555 1_555 yes N1 C27 C26 110.6(3) 1_555 1_555 1_555 yes N1 C27 H3 124.7 1_555 1_555 1_555 yes C26 C27 H3 124.7 1_555 1_555 1_555 yes N4 C28 C29 109.9(3) 1_555 1_555 1_555 yes N4 C28 H4 125.0 1_555 1_555 1_555 yes C29 C28 H4 125.0 1_555 1_555 1_555 yes C28 C29 C30 104.7(3) 1_555 1_555 1_555 yes C28 C29 H5 127.7 1_555 1_555 1_555 yes C30 C29 H5 127.7 1_555 1_555 1_555 yes N2 C30 C29 109.9(3) 1_555 1_555 1_555 yes N2 C30 H6 125.1 1_555 1_555 1_555 yes C29 C30 H6 125.1 1_555 1_555 1_555 yes N6 C31 C32 109.9(3) 1_555 1_555 1_555 yes N6 C31 H7 125.1 1_555 1_555 1_555 yes C32 C31 H7 125.1 1_555 1_555 1_555 yes C31 C32 C33 104.5(3) 1_555 1_555 1_555 yes C31 C32 H8 127.7 1_555 1_555 1_555 yes C33 C32 H8 127.7 1_555 1_555 1_555 yes N7 C33 C32 110.4(3) 1_555 1_555 1_555 yes N7 C33 H9 124.8 1_555 1_555 1_555 yes C32 C33 H9 124.8 1_555 1_555 1_555 yes N8 C34 C35 110.1(3) 1_555 1_555 1_555 yes N8 C34 H10 124.9 1_555 1_555 1_555 yes C35 C34 H10 124.9 1_555 1_555 1_555 yes C34 C35 C36 104.8(3) 1_555 1_555 1_555 yes C34 C35 H11 127.6 1_555 1_555 1_555 yes C36 C35 H11 127.6 1_555 1_555 1_555 yes N5 C36 C35 109.8(3) 1_555 1_555 1_555 yes N5 C36 H12 125.1 1_555 1_555 1_555 yes C35 C36 H12 125.1 1_555 1_555 1_555 yes Cl1 C37 Cl2 104.2(3) 1_555 1_555 1_555 yes Cl1 C37 Cl3 81.3(3) 1_555 1_555 1_555 yes Cl1 C37 Cl4 124.8(4) 1_555 1_555 1_555 yes Cl2 C37 Cl3 23.4(2) 1_555 1_555 1_555 yes Cl2 C37 Cl4 23.2(2) 1_555 1_555 1_555 yes Cl3 C37 Cl4 46.3(3) 1_555 1_555 1_555 yes N9 C111 C112 117.2(4) 1_555 1_555 1_555 yes N9 C111 H13 107.5 1_555 1_555 1_555 yes N9 C111 H14 107.5 1_555 1_555 1_555 yes C112 C111 H13 107.5 1_555 1_555 1_555 yes C112 C111 H14 107.5 1_555 1_555 1_555 yes H13 C111 H14 109.5 1_555 1_555 1_555 yes C111 C112 H15 109.5 1_555 1_555 1_555 yes C111 C112 H16 109.5 1_555 1_555 1_555 yes C111 C112 H17 109.5 1_555 1_555 1_555 yes H15 C112 H16 109.5 1_555 1_555 1_555 yes H15 C112 H17 109.5 1_555 1_555 1_555 yes H16 C112 H17 109.5 1_555 1_555 1_555 yes N9 C113 C114 114.6(4) 1_555 1_555 1_555 yes N9 C113 H18 108.2 1_555 1_555 1_555 yes N9 C113 H19 108.2 1_555 1_555 1_555 yes C114 C113 H18 108.2 1_555 1_555 1_555 yes C114 C113 H19 108.2 1_555 1_555 1_555 yes H18 C113 H19 109.5 1_555 1_555 1_555 yes C113 C114 H20 109.5 1_555 1_555 1_555 yes C113 C114 H21 109.5 1_555 1_555 1_555 yes C113 C114 H22 109.5 1_555 1_555 1_555 yes H20 C114 H21 109.5 1_555 1_555 1_555 yes H20 C114 H22 109.5 1_555 1_555 1_555 yes H21 C114 H22 109.5 1_555 1_555 1_555 yes N9 C115 C116 120.6(5) 1_555 1_555 1_555 yes N9 C115 H23 106.6 1_555 1_555 1_555 yes N9 C115 H24 106.6 1_555 1_555 1_555 yes C116 C115 H23 106.6 1_555 1_555 1_555 yes C116 C115 H24 106.6 1_555 1_555 1_555 yes H23 C115 H24 109.5 1_555 1_555 1_555 yes C115 C116 H25 109.5 1_555 1_555 1_555 yes C115 C116 H26 109.5 1_555 1_555 1_555 yes C115 C116 H27 109.5 1_555 1_555 1_555 yes H25 C116 H26 109.5 1_555 1_555 1_555 yes H25 C116 H27 109.5 1_555 1_555 1_555 yes H26 C116 H27 109.5 1_555 1_555 1_555 yes N9 C117 C118 119.5(4) 1_555 1_555 1_555 yes N9 C117 H28 106.9 1_555 1_555 1_555 yes N9 C117 H29 106.9 1_555 1_555 1_555 yes C118 C117 H28 106.9 1_555 1_555 1_555 yes C118 C117 H29 106.9 1_555 1_555 1_555 yes H28 C117 H29 109.5 1_555 1_555 1_555 yes C117 C118 H30 109.5 1_555 1_555 1_555 yes C117 C118 H31 109.5 1_555 1_555 1_555 yes C117 C118 H32 109.5 1_555 1_555 1_555 yes H30 C118 H31 109.5 1_555 1_555 1_555 yes H30 C118 H32 109.5 1_555 1_555 1_555 yes H31 C118 H32 109.5 1_555 1_555 1_555 yes N10 C211 C212 105.8(4) 1_555 1_555 1_555 yes N10 C211 H33 110.4 1_555 1_555 1_555 yes N10 C211 H34 110.4 1_555 1_555 1_555 yes C212 C211 H33 110.4 1_555 1_555 1_555 yes C212 C211 H34 110.4 1_555 1_555 1_555 yes H33 C211 H34 109.5 1_555 1_555 1_555 yes C211 C212 H35 109.5 1_555 1_555 1_555 yes C211 C212 H36 109.5 1_555 1_555 1_555 yes C211 C212 H37 109.5 1_555 1_555 1_555 yes H35 C212 H36 109.5 1_555 1_555 1_555 yes H35 C212 H37 109.5 1_555 1_555 1_555 yes H36 C212 H37 109.5 1_555 1_555 1_555 yes N10 C213 C214 115.6(4) 1_555 1_555 1_555 yes N10 C213 H38 107.9 1_555 1_555 1_555 yes N10 C213 H39 107.9 1_555 1_555 1_555 yes C214 C213 H38 107.9 1_555 1_555 1_555 yes C214 C213 H39 107.9 1_555 1_555 1_555 yes H38 C213 H39 109.5 1_555 1_555 1_555 yes C213 C214 H40 109.5 1_555 1_555 1_555 yes C213 C214 H41 109.5 1_555 1_555 1_555 yes C213 C214 H42 109.5 1_555 1_555 1_555 yes H40 C214 H41 109.5 1_555 1_555 1_555 yes H40 C214 H42 109.5 1_555 1_555 1_555 yes H41 C214 H42 109.5 1_555 1_555 1_555 yes N10 C215 C216 112.5(3) 1_555 1_555 1_555 yes N10 C215 H43 108.7 1_555 1_555 1_555 yes N10 C215 H44 108.7 1_555 1_555 1_555 yes C216 C215 H43 108.7 1_555 1_555 1_555 yes C216 C215 H44 108.7 1_555 1_555 1_555 yes H43 C215 H44 109.5 1_555 1_555 1_555 yes C215 C216 H45 109.5 1_555 1_555 1_555 yes C215 C216 H46 109.5 1_555 1_555 1_555 yes C215 C216 H47 109.5 1_555 1_555 1_555 yes H45 C216 H46 109.5 1_555 1_555 1_555 yes H45 C216 H47 109.5 1_555 1_555 1_555 yes H46 C216 H47 109.5 1_555 1_555 1_555 yes N10 C217 C218 115.0(3) 1_555 1_555 1_555 yes N10 C217 H48 108.1 1_555 1_555 1_555 yes N10 C217 H49 108.1 1_555 1_555 1_555 yes C218 C217 H48 108.1 1_555 1_555 1_555 yes C218 C217 H49 108.1 1_555 1_555 1_555 yes H48 C217 H49 109.5 1_555 1_555 1_555 yes C217 C218 H50 109.5 1_555 1_555 1_555 yes C217 C218 H51 109.5 1_555 1_555 1_555 yes C217 C218 H52 109.5 1_555 1_555 1_555 yes H50 C218 H51 109.5 1_555 1_555 1_555 yes H50 C218 H52 109.5 1_555 1_555 1_555 yes H51 C218 H52 109.5 1_555 1_555 1_555 yes