Supplementary data for CrystEngComm This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_coden_Cambridge 1350 loop_ _publ_author_name _publ_author_address _publ_author_footnote 'C. E. Housecroft' ; ? # Address for author 1 ; ; ? # Footnote for author 1 ; 'Jonathon E. Beves' ; ? # Address 2 ; ; ? # Footnote 2 ; 'Edwin C. Constable' '' '' 'Markus Neuburger' '' '' 'Silvia Schaffner' '' '' _publ_contact_author_name 'C. E. Housecroft' _publ_contact_author_address ; Departement Chemie University of Basel Spitalstrasse 51 Basel CH-4056 SWITZERLAND ; _publ_contact_author_email CATHERINE.HOUSECROFT@UNIBAS.CH _publ_requested_journal CrystEngComm _publ_section_title ; A one-dimensional copper(II) coordination polymer containing [Fe(pytpy)2]2+ (pytpy = 4'-(4-pyridyl)-2,2':6',2''-terpyridine) as an expanded 4,4'-bipyridine ligand: a hydrogen-bonded network penetrated by rod-like polymers ; _journal_coden_ASTM ? _journal_coeditor_code ? _journal_coeditor_name ? _journal_coeditor_notes ? _journal_date_accepted ? _journal_date_from_coeditor ? _journal_date_printers_final ? _journal_date_printers_first ? _journal_date_proofs_in ? _journal_date_proofs_out ? # PROCESSING SUMMARY (IUCr Office Use Only): _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_issue ? _journal_name_full ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? _journal_techeditor_code ? _journal_techeditor_notes ? _journal_volume ? _journal_year ? _publ_contact_author_fax '+44 1865 000000' _publ_contact_author_phone '+44 1865 000000' # end Validation Reply Form # Check this file using the IUCr facility at: # http://checkcif.iucr.org/ # The content below is held in the file 'script/refcif.dat'. This is a text # file which you may edit to reflect local conditions. # Items which need looking at are represented by a '?'. # Items for which there are choices are prefixed with 'choose from'. _publ_contact_letter ; Please consider this CIF submission for publication as a Short Format Paper in Acta Crystallographica E. The figures will be sent by e-mail. ; _publ_requested_category EO # choose from: FI FM FO CI CM CO AD _publ_requested_coeditor_name 'Prof William Clegg' data_jb1022_173k _database_code_depnum_ccdc_archive 'CCDC 658322' _audit_creation_date 07-05-23 _audit_creation_method CRYSTALS_ver_12.84 _oxford_structure_analysis_title '5220941 jb1022_173k' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 8.6581(3) _cell_length_b 14.2343(17) _cell_length_c 39.083(6) _cell_angle_alpha 97.681(12) _cell_angle_beta 95.210(5) _cell_angle_gamma 104.377(5) _cell_volume 4585.3(9) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 # Given Formula = C84 H56 Cu2 Fe2 N24 O24 # Dc = 1.47 Fooo = 2232.20 Mu = 8.55 M = 2024.30 # Found Formula = C84.30 H62.45 Cu2 Fe2 N26.15 O31.85 # Dc = 1.59 FOOO = 2232.20 Mu = 8.68 M = 2190.12 _chemical_formula_sum 'C84.30 H74.15 Cu2 Fe2 N26.15 O31.85' _chemical_formula_moiety ; C80 H56 Cu2 Fe2 N20 O14, 2.15(C2 H3 N), 4(N O3), 5.85(H2 O) ; _chemical_compound_source ? _chemical_formula_weight 2201.88 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 1 _cell_measurement_theta_max 27 _cell_measurement_temperature 173 _exptl_crystal_description plate _exptl_crystal_colour purple _exptl_crystal_size_min 0.04 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_max 0.38 _exptl_crystal_density_diffrn 1.586 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 2232.200 _exptl_absorpt_coefficient_mu 0.868 # Sheldrick geometric approximatio 0.80 0.97 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.80 _exptl_absorpt_correction_T_max 0.97 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_reduction ; EvalCCD A. J. M. Duisenberg. Reflections on Area Detectors. Thesis, Utrecht, 1998 ; _computing_cell_refinement ; EvalCCD A. J. M. Duisenberg. Reflections on Area Detectors. Thesis, Utrecht, 1998 ; _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 173 _diffrn_reflns_number 85966 _reflns_number_total 20844 _diffrn_reflns_av_R_equivalents 0.084 # Number of reflections with Friedels Law is 20844 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 22141 _diffrn_reflns_theta_min 3.010 _diffrn_reflns_theta_max 27.999 _diffrn_measured_fraction_theta_max 0.940 _diffrn_reflns_theta_full 25.199 _diffrn_measured_fraction_theta_full 0.990 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -50 _diffrn_reflns_limit_l_max 51 _reflns_limit_h_min -11 _reflns_limit_h_max 11 _reflns_limit_k_min -18 _reflns_limit_k_max 18 _reflns_limit_l_min 0 _reflns_limit_l_max 51 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.34 _refine_diff_density_max 2.06 _refine_ls_number_reflns 14907 _refine_ls_number_restraints 1919 _refine_ls_number_parameters 1414 #_refine_ls_R_factor_ref 0.0685 _refine_ls_wR_factor_ref 0.0602 _refine_ls_goodness_of_fit_ref 1.0240 #_reflns_number_all 20654 _refine_ls_R_factor_all 0.0997 _refine_ls_wR_factor_all 0.0880 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>1.5\s(I) _reflns_number_gt 14907 _refine_ls_R_factor_gt 0.0685 _refine_ls_wR_factor_gt 0.0602 _refine_ls_shift/su_max 0.023290 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 3.89 -4.76 0.878 -1.22 -1.58 ; _refine_special_details ; Restraints have been used to help refining the partially disordered solvent molecules and counterions. ; # start Validation Reply Form _vrf_PLAT306_jb1022_173k ; PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O15 RESPONSE: There was no way of localizing the hydrogen atoms of the partially disordered water molecules. ; _vrf_PLAT430_jb1022_173k ; PROBLEM: Short Inter D...A Contact O20 .. O19 .. 1.88 Ang. RESPONSE: The oxygen atoms listed here are or partially occupied (level A alerts) and therefore not present both at the same time or hydrogen bonded (level B and C alerts). ; _publ_section_abstract # Text of the abstract # (a) The Abstract must be self-contained and comprehensible # without the rest of the paper. This means no references # to atom names or to compound numbers; compounds must be # identified as the title compound, or by name or by some other # means such as derivatives of each other (e.g. "the # corresponding ketone"). # (b) The chemical formula of "the title compound" must be given. # (c) Any crystallographic molecular symmetry should be # mentioned, and also the presence of more than one molecule # in the asymmetric unit (i.e. anything other than Z'=1). ; ? ; _publ_section_comment # Text of the paper # Note that atoms are referenced as N2, not N(2) or N~2~ # If text containing () occur within (), the outer ones should be [] # Figures should be referenced as Fih. ; ? ; _publ_section_acknowledgements # Acknowledgments ; ? ; _publ_section_figure_captions # Captions to figures - Start each caption on a new line after a blank line ; Fig. 1. The title compound with displacement ellipsoids drawn at the 50% probability level. H atoms are shown as spheres of arbitary radius. ; _publ_section_exptl_refinement # Some potentially useful phrases are donated by Bill Clegg: ; In the absence of significant anomalous scattering, Friedel pairs were merged. The absolute configuration was arbitrarily assigned. The relatively large ratio of minimum to maximum corrections applied in the multiscan process (1:nnn) reflect changes in the illuminated volume of the crystal. Changes in illuminated volume were kept to a minimum, and were taken into account (G\"orbitz, 1999) by the multi-scan inter-frame scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997). G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098. The H atoms were all located in a difference map, but those attached to carbon atoms were repositioned geometrically. The H atoms were initially refined with soft restraints on the bond lengths and angles to regularise their geometry (C---H in the range 0.93--0.98, N---H in the range 0.86--0.89 N---H to 0.86 O---H = 0.82 \%A) and U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom), after which the positions were refined with riding constraints. ; _publ_section_exptl_prep # Brief details or a reference. Include solvent if known ; ? ; # End of 'script/refcif.dat' # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R., Munksgaard, Copenhagen, 291-294. Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Cu1 Cu 0.23742(6) 0.64697(4) 0.633036(11) 0.0340 1.0000 Uani . . . . . . Cu2 Cu 0.18627(5) 1.12108(3) 0.128006(10) 0.0241 1.0000 Uani . . . . . . Fe1 Fe 0.30020(5) 0.86027(3) 0.376238(11) 0.0175 1.0000 Uani . . . . . . Fe2 Fe 0.33177(5) 0.37111(3) 0.878699(10) 0.0157 1.0000 Uani . . . . . . N1 N 0.2840(3) 0.9870(2) 0.40091(7) 0.0204 1.0000 Uani . . . . . . N2 N 0.3241(3) 0.8357(2) 0.42240(7) 0.0202 1.0000 Uani . . . . . . N3 N 0.3138(3) 0.7231(2) 0.36661(7) 0.0206 1.0000 Uani . . . . . . N4 N 0.5270(3) 0.9191(2) 0.37022(7) 0.0196 1.0000 Uani . . . . . . N5 N 0.2697(3) 0.8857(2) 0.33033(7) 0.0193 1.0000 Uani . . . . . . N6 N 0.0634(3) 0.8105(2) 0.36720(7) 0.0210 1.0000 Uani . . . . . . N7 N 0.2825(4) 0.7041(3) 0.58920(8) 0.0347 1.0000 Uani . . . . . . N8 N 0.1757(3) 1.0537(2) 0.17026(7) 0.0246 1.0000 Uani . . . . . . N9 N 0.5335(5) 0.7674(3) 0.66195(8) 0.0387 1.0000 Uani . . . . . . N10 N 0.1309(6) 0.4734(3) 0.59108(10) 0.0478 1.0000 Uani . . . . . . N11 N 0.3174(3) 0.4959(2) 0.90512(7) 0.0197 1.0000 Uani . . . . . . N12 N 0.3469(3) 0.3386(2) 0.92379(6) 0.0176 1.0000 Uani . . . . . . N13 N 0.3434(3) 0.2341(2) 0.86677(7) 0.0194 1.0000 Uani . . . . . . N14 N 0.5605(3) 0.4308(2) 0.87542(6) 0.0178 1.0000 Uani . . . . . . N15 N 0.3103(3) 0.40240(19) 0.83362(6) 0.0173 1.0000 Uani . . . . . . N16 N 0.0954(3) 0.3248(2) 0.86788(6) 0.0177 1.0000 Uani . . . . . . N17 N 0.2459(4) 0.1793(2) 1.08510(7) 0.0256 1.0000 Uani . . . . . . N18 N 0.2351(4) 0.5759(3) 0.67427(8) 0.0338 1.0000 Uani . . . . . . N19 N 0.0979(5) 0.9461(3) 0.08519(10) 0.0458 1.0000 Uani . . . . . . N20 N 0.4761(4) 1.2452(2) 0.15890(8) 0.0294 1.0000 Uani . . . . . . C1 C 0.2618(4) 1.0646(3) 0.38662(9) 0.0256 1.0000 Uani . . . . . . C2 C 0.2427(5) 1.1486(3) 0.40611(10) 0.0331 1.0000 Uani . . . . . . C3 C 0.2472(5) 1.1539(3) 0.44192(10) 0.0352 1.0000 Uani . . . . . . C4 C 0.2746(5) 1.0766(3) 0.45730(10) 0.0332 1.0000 Uani . . . . . . C5 C 0.2922(4) 0.9939(2) 0.43634(8) 0.0227 1.0000 Uani . . . . . . C6 C 0.3133(4) 0.9045(2) 0.44887(8) 0.0217 1.0000 Uani . . . . . . C7 C 0.3135(4) 0.8849(3) 0.48275(8) 0.0250 1.0000 Uani . . . . . . C8 C 0.3247(4) 0.7924(3) 0.48920(8) 0.0250 1.0000 Uani . . . . . . C9 C 0.3359(4) 0.7228(3) 0.46160(9) 0.0255 1.0000 Uani . . . . . . C10 C 0.3350(4) 0.7466(3) 0.42827(8) 0.0227 1.0000 Uani . . . . . . C11 C 0.3323(4) 0.6806(3) 0.39582(8) 0.0233 1.0000 Uani . . . . . . C12 C 0.3384(4) 0.5844(3) 0.39364(10) 0.0315 1.0000 Uani . . . . . . C13 C 0.3189(5) 0.5263(3) 0.36123(11) 0.0353 1.0000 Uani . . . . . . C14 C 0.2958(4) 0.5677(3) 0.33172(10) 0.0303 1.0000 Uani . . . . . . C15 C 0.2951(4) 0.6663(3) 0.33520(8) 0.0243 1.0000 Uani . . . . . . C16 C 0.6580(4) 0.9361(3) 0.39406(8) 0.0229 1.0000 Uani . . . . . . C17 C 0.8101(4) 0.9834(3) 0.38766(9) 0.0278 1.0000 Uani . . . . . . C18 C 0.8306(4) 1.0147(3) 0.35578(10) 0.0294 1.0000 Uani . . . . . . C19 C 0.6982(4) 0.9979(3) 0.33107(9) 0.0276 1.0000 Uani . . . . . . C20 C 0.5488(4) 0.9502(2) 0.33901(8) 0.0210 1.0000 Uani . . . . . . C21 C 0.3972(4) 0.9297(2) 0.31537(8) 0.0181 1.0000 Uani . . . . . . C22 C 0.3767(4) 0.9561(2) 0.28261(8) 0.0224 1.0000 Uani . . . . . . C23 C 0.2204(4) 0.9384(2) 0.26560(8) 0.0211 1.0000 Uani . . . . . . C24 C 0.0893(4) 0.8917(3) 0.28104(8) 0.0238 1.0000 Uani . . . . . . C25 C 0.1186(4) 0.8650(2) 0.31343(8) 0.0202 1.0000 Uani . . . . . . C26 C -0.0004(4) 0.8162(2) 0.33430(8) 0.0210 1.0000 Uani . . . . . . C27 C -0.1627(4) 0.7776(3) 0.32263(9) 0.0255 1.0000 Uani . . . . . . C28 C -0.2639(4) 0.7334(3) 0.34474(10) 0.0304 1.0000 Uani . . . . . . C29 C -0.1998(4) 0.7299(3) 0.37822(9) 0.0299 1.0000 Uani . . . . . . C30 C -0.0368(4) 0.7694(3) 0.38853(9) 0.0252 1.0000 Uani . . . . . . C31 C 0.2109(6) 0.7716(3) 0.57967(10) 0.0403 1.0000 Uani . . . . . . C32 C 0.2237(5) 0.8045(3) 0.54749(9) 0.0374 1.0000 Uani . . . . . . C33 C 0.3141(5) 0.7653(3) 0.52461(9) 0.0291 1.0000 Uani . . . . . . C34 C 0.3915(5) 0.6964(3) 0.53495(9) 0.0348 1.0000 Uani . . . . . . C35 C 0.3740(5) 0.6691(4) 0.56757(10) 0.0396 1.0000 Uani . . . . . . C36 C 0.0723(4) 1.0604(3) 0.19367(9) 0.0281 1.0000 Uani . . . . . . C37 C 0.0786(4) 1.0215(3) 0.22441(9) 0.0277 1.0000 Uani . . . . . . C38 C 0.1988(4) 0.9739(3) 0.23194(8) 0.0240 1.0000 Uani . . . . . . C39 C 0.3024(4) 0.9648(3) 0.20715(8) 0.0263 1.0000 Uani . . . . . . C40 C 0.2878(4) 1.0043(3) 0.17702(8) 0.0273 1.0000 Uani . . . . . . C41 C 0.3017(4) 0.5772(2) 0.89205(9) 0.0226 1.0000 Uani . . . . . . C42 C 0.2828(4) 0.6592(3) 0.91256(9) 0.0270 1.0000 Uani . . . . . . C43 C 0.2802(4) 0.6594(3) 0.94820(9) 0.0291 1.0000 Uani . . . . . . C44 C 0.3001(4) 0.5775(2) 0.96222(8) 0.0234 1.0000 Uani . . . . . . C45 C 0.3176(3) 0.4968(2) 0.94008(7) 0.0182 1.0000 Uani . . . . . . C46 C 0.3324(4) 0.4037(2) 0.95093(8) 0.0195 1.0000 Uani . . . . . . C47 C 0.3237(4) 0.3782(3) 0.98401(8) 0.0223 1.0000 Uani . . . . . . C48 C 0.3286(4) 0.2833(3) 0.98863(8) 0.0220 1.0000 Uani . . . . . . C49 C 0.3468(4) 0.2175(3) 0.96052(8) 0.0246 1.0000 Uani . . . . . . C50 C 0.3552(4) 0.2477(2) 0.92787(8) 0.0210 1.0000 Uani . . . . . . C51 C 0.3573(4) 0.1865(3) 0.89468(8) 0.0213 1.0000 Uani . . . . . . C52 C 0.3616(4) 0.0888(3) 0.89085(9) 0.0286 1.0000 Uani . . . . . . C53 C 0.3485(4) 0.0374(3) 0.85767(10) 0.0302 1.0000 Uani . . . . . . C54 C 0.3304(4) 0.0844(3) 0.82926(9) 0.0281 1.0000 Uani . . . . . . C55 C 0.3294(4) 0.1816(3) 0.83464(8) 0.0221 1.0000 Uani . . . . . . C56 C 0.6872(4) 0.4463(2) 0.90019(8) 0.0236 1.0000 Uani . . . . . . C57 C 0.8409(4) 0.4972(3) 0.89602(9) 0.0257 1.0000 Uani . . . . . . C58 C 0.8674(4) 0.5351(3) 0.86563(9) 0.0271 1.0000 Uani . . . . . . C59 C 0.7388(4) 0.5203(3) 0.83990(9) 0.0245 1.0000 Uani . . . . . . C60 C 0.5884(4) 0.4677(2) 0.84507(8) 0.0185 1.0000 Uani . . . . . . C61 C 0.4411(4) 0.4482(2) 0.82020(8) 0.0189 1.0000 Uani . . . . . . C62 C 0.4282(4) 0.4769(2) 0.78771(8) 0.0206 1.0000 Uani . . . . . . C63 C 0.2757(4) 0.4570(3) 0.76878(8) 0.0235 1.0000 Uani . . . . . . C64 C 0.1404(4) 0.4094(3) 0.78300(8) 0.0231 1.0000 Uani . . . . . . C65 C 0.1619(4) 0.3816(2) 0.81549(8) 0.0188 1.0000 Uani . . . . . . C66 C 0.0370(3) 0.3338(2) 0.83515(8) 0.0180 1.0000 Uani . . . . . . C67 C -0.1257(4) 0.3017(2) 0.82261(8) 0.0230 1.0000 Uani . . . . . . C68 C -0.2320(4) 0.2586(3) 0.84411(9) 0.0249 1.0000 Uani . . . . . . C69 C -0.1734(4) 0.2499(3) 0.87756(9) 0.0252 1.0000 Uani . . . . . . C70 C -0.0102(4) 0.2840(2) 0.88837(8) 0.0203 1.0000 Uani . . . . . . C71 C 0.1815(5) 0.2495(3) 1.07520(9) 0.0332 1.0000 Uani . . . . . . C72 C 0.2077(5) 0.2869(3) 1.04472(9) 0.0312 1.0000 Uani . . . . . . C73 C 0.3043(4) 0.2490(3) 1.02250(8) 0.0240 1.0000 Uani . . . . . . C74 C 0.3727(4) 0.1776(3) 1.03308(8) 0.0255 1.0000 Uani . . . . . . C75 C 0.3416(4) 0.1451(3) 1.06448(8) 0.0270 1.0000 Uani . . . . . . C76 C 0.1242(5) 0.5751(4) 0.69648(12) 0.0517 1.0000 Uani . . . . . . C77 C 0.1306(5) 0.5342(4) 0.72639(12) 0.0522 1.0000 Uani . . . . . . C78 C 0.2578(4) 0.4942(3) 0.73518(8) 0.0262 1.0000 Uani . . . . . . C79 C 0.3742(5) 0.4981(3) 0.71303(9) 0.0327 1.0000 Uani . . . . . . C80 C 0.3578(5) 0.5389(3) 0.68307(9) 0.0347 1.0000 Uani . . . . . . O1 O 0.3850(4) 0.7658(2) 0.66278(7) 0.0418 1.0000 Uani . . . . . . O2 O 0.5676(4) 0.6985(2) 0.64394(7) 0.0424 1.0000 Uani . . . . . . O3 O 0.6369(4) 0.8378(2) 0.67961(8) 0.0489 1.0000 Uani . . . . . . O4 O 0.0743(4) 0.5356(3) 0.60473(8) 0.0504 1.0000 Uani . . . . . . O5 O 0.2818(5) 0.4808(3) 0.59782(10) 0.0625 1.0000 Uani . . . . . . O6 O 0.0502(6) 0.4026(3) 0.56923(11) 0.0807 1.0000 Uani . . . . . . O7 O 0.0271(4) 0.7093(3) 0.64198(8) 0.0556 1.0000 Uani . . . . . . O8 O 0.3264(3) 1.2442(2) 0.15792(6) 0.0325 1.0000 Uani . . . . . . O9 O 0.5120(3) 1.1737(2) 0.14331(7) 0.0395 1.0000 Uani . . . . . . O10 O 0.5777(4) 1.3180(2) 0.17545(8) 0.0434 1.0000 Uani . . . . . . O11 O 0.0357(4) 1.0042(3) 0.09829(8) 0.0506 1.0000 Uani . . . . . . O12 O 0.2439(5) 0.9565(3) 0.09403(10) 0.0609 1.0000 Uani . . . . . . O13 O 0.0248(6) 0.8746(3) 0.06180(10) 0.0758 1.0000 Uani . . . . . . O14 O -0.0305(3) 1.1742(3) 0.13262(7) 0.0435 1.0000 Uani . . . . . . O15 O -0.2144(4) 0.3943(3) 0.74959(8) 0.0526 1.0000 Uani . . . . . . O16 O 0.0904(4) 0.6872(3) 0.82031(10) 0.0612 1.0000 Uani . . . . . . O17 O -0.0306(5) 0.8341(3) 0.69503(10) 0.0650 1.0000 Uani . . . . . . O18 O 0.7168(9) 0.3083(6) 0.95970(16) 0.0795 0.6500 Uani . . . . . . O19 O 0.732(2) 0.2336(15) 0.9689(4) 0.1131 0.3500 Uani . . . . . . O20 O 0.6139(13) 0.1023(8) 0.9672(2) 0.0914 0.5000 Uani . . . . . . N21 N -0.1961(9) 0.6311(4) 0.57802(16) 0.0494 0.6500 Uani D U . . . . N22 N 0.2923(8) 0.8903(6) 0.7613(2) 0.1242 1.0000 Uani D U . . . . N23 N 0.4418(4) 0.2209(3) 0.75153(8) 0.0382 1.0000 Uani . . . . . . N24 N -0.1751(5) 0.6569(3) 0.74401(10) 0.0447 1.0000 Uani . . . . . . N25 N -0.016(2) 0.5004(10) 0.9958(3) 0.0822 0.5000 Uani D U . . . . C81 C -0.0912(14) 0.5548(9) 0.5225(3) 0.0971 0.6500 Uani D U . . . . C82 C -0.1753(12) 0.5944(6) 0.5517(2) 0.0737 0.6500 Uani D U . . . . C83 C 0.4839(9) 0.7735(4) 0.75225(14) 0.0779 1.0000 Uani D U . . . . C84 C 0.3718(8) 0.8371(4) 0.75746(17) 0.0779 1.0000 Uani D U . . . . O21 O 0.4768(4) 0.2744(3) 0.72851(9) 0.0605 1.0000 Uani . . . . . . O22 O 0.5469(3) 0.2192(3) 0.77402(8) 0.0523 1.0000 Uani . . . . . . O23 O 0.3034(4) 0.1670(4) 0.75055(10) 0.0939 1.0000 Uani . . . . . . O24 O -0.0538(4) 0.7262(3) 0.75354(10) 0.0648 1.0000 Uani . . . . . . O25 O -0.2147(6) 0.5921(3) 0.76178(12) 0.0844 1.0000 Uani . . . . . . O26 O -0.2562(5) 0.6518(3) 0.71614(12) 0.0793 1.0000 Uani . . . . . . O27 O 0.0674(10) 0.4705(8) 1.0192(2) 0.0661 0.5000 Uani D U . . . . O28 O -0.0079(14) 0.5928(10) 1.0042(4) 0.1136 0.5000 Uani D U . . . . O29 O -0.1030(12) 0.4367(10) 0.9704(2) 0.1066 0.5000 Uani D U . . . . N26 N 0.1560(8) 0.1370(6) 0.5315(2) 0.0946 0.6500 Uani D U . . . . O30 O 0.2982(5) 0.1978(5) 0.54235(13) 0.1118 1.0000 Uani D U . . . . O31 O 0.0670(8) 0.1920(6) 0.51938(18) 0.1447 1.0000 Uani D U . . . . O32 O 0.1147(6) 0.0401(5) 0.53200(12) 0.1110 1.0000 Uani D U . . . . N27 N 0.2152(11) 0.2441(9) 0.5259(4) 0.0999 0.3500 Uani D U . . . . O33 O 0.284(2) 0.3162(11) 0.5110(4) 0.1229 0.3500 Uani D U . . . . O34 O 0.3813(12) 0.3931(9) 0.5323(2) 0.1164 0.6500 Uani . U . . . . N28 N 0.2756(12) 0.9174(7) 0.9510(2) 0.0648 0.5000 Uani D U . . . . O35 O 0.2891(11) 0.8914(6) 0.9195(2) 0.0586 0.5000 Uani D U . . . . O36 O 0.1603(15) 0.8662(10) 0.9636(3) 0.1124 0.5000 Uani D U . . . . O37 O 0.3904(13) 0.9884(6) 0.9672(3) 0.0961 0.5000 Uani D U . . . . N29 N 0.2399(12) 0.8871(8) 0.9352(3) 0.0519 0.5000 Uani D U . . . . C85 C 0.1006(18) 0.9578(10) 0.9873(3) 0.0929 0.5000 Uani D U . . . . C86 C 0.1855(17) 0.9214(9) 0.9585(3) 0.0650 0.5000 Uani D U . . . . O38 O -0.431(2) 0.5019(12) 0.5281(3) 0.1088 0.3500 Uani . . . . . . H11 H 0.2591 1.0614 0.3619 0.0325 1.0000 Uiso R . . . . . H21 H 0.2267 1.2024 0.3951 0.0429 1.0000 Uiso R . . . . . H31 H 0.2314 1.2107 0.4559 0.0450 1.0000 Uiso R . . . . . H41 H 0.2815 1.0800 0.4821 0.0412 1.0000 Uiso R . . . . . H71 H 0.3059 0.9340 0.5014 0.0303 1.0000 Uiso R . . . . . H91 H 0.3442 0.6590 0.4655 0.0330 1.0000 Uiso R . . . . . H121 H 0.3561 0.5574 0.4144 0.0400 1.0000 Uiso R . . . . . H131 H 0.3214 0.4588 0.3593 0.0430 1.0000 Uiso R . . . . . H141 H 0.2804 0.5288 0.3090 0.0348 1.0000 Uiso R . . . . . H151 H 0.2809 0.6947 0.3146 0.0296 1.0000 Uiso R . . . . . H161 H 0.6451 0.9147 0.4162 0.0282 1.0000 Uiso R . . . . . H171 H 0.9009 0.9946 0.4051 0.0330 1.0000 Uiso R . . . . . H181 H 0.9355 1.0476 0.3510 0.0353 1.0000 Uiso R . . . . . H191 H 0.7092 1.0188 0.3088 0.0348 1.0000 Uiso R . . . . . H221 H 0.4679 0.9860 0.2719 0.0283 1.0000 Uiso R . . . . . H241 H -0.0184 0.8784 0.2695 0.0284 1.0000 Uiso R . . . . . H271 H -0.2048 0.7816 0.2994 0.0317 1.0000 Uiso R . . . . . H281 H -0.3765 0.7055 0.3370 0.0356 1.0000 Uiso R . . . . . H291 H -0.2679 0.7004 0.3941 0.0375 1.0000 Uiso R . . . . . H301 H 0.0063 0.7673 0.4118 0.0319 1.0000 Uiso R . . . . . H311 H 0.1484 0.7986 0.5955 0.0533 1.0000 Uiso R . . . . . H321 H 0.1712 0.8530 0.5414 0.0488 1.0000 Uiso R . . . . . H341 H 0.4556 0.6684 0.5198 0.0460 1.0000 Uiso R . . . . . H351 H 0.4298 0.6233 0.5749 0.0538 1.0000 Uiso R . . . . . H361 H -0.0093 1.0935 0.1889 0.0360 1.0000 Uiso R . . . . . H371 H 0.0018 1.0271 0.2403 0.0359 1.0000 Uiso R . . . . . H391 H 0.3839 0.9310 0.2110 0.0341 1.0000 Uiso R . . . . . H401 H 0.3597 0.9967 0.1602 0.0349 1.0000 Uiso R . . . . . H411 H 0.3039 0.5776 0.8676 0.0280 1.0000 Uiso R . . . . . H421 H 0.2716 0.7153 0.9024 0.0331 1.0000 Uiso R . . . . . H431 H 0.2650 0.7153 0.9629 0.0343 1.0000 Uiso R . . . . . H441 H 0.3017 0.5767 0.9868 0.0281 1.0000 Uiso R . . . . . H471 H 0.3146 0.4250 1.0033 0.0275 1.0000 Uiso R . . . . . H491 H 0.3533 0.1527 0.9634 0.0316 1.0000 Uiso R . . . . . H521 H 0.3735 0.0576 0.9109 0.0368 1.0000 Uiso R . . . . . H531 H 0.3519 -0.0301 0.8543 0.0377 1.0000 Uiso R . . . . . H541 H 0.3187 0.0493 0.8060 0.0321 1.0000 Uiso R . . . . . H551 H 0.3182 0.2136 0.8148 0.0264 1.0000 Uiso R . . . . . H561 H 0.6701 0.4211 0.9215 0.0293 1.0000 Uiso R . . . . . H571 H 0.9286 0.5061 0.9141 0.0302 1.0000 Uiso R . . . . . H581 H 0.9732 0.5711 0.8624 0.0323 1.0000 Uiso R . . . . . H591 H 0.7543 0.5465 0.8187 0.0304 1.0000 Uiso R . . . . . H621 H 0.5222 0.5097 0.7784 0.0263 1.0000 Uiso R . . . . . H641 H 0.0346 0.3962 0.7705 0.0286 1.0000 Uiso R . . . . . H671 H -0.1638 0.3091 0.7995 0.0271 1.0000 Uiso R . . . . . H681 H -0.3450 0.2351 0.8360 0.0293 1.0000 Uiso R . . . . . H691 H -0.2452 0.2208 0.8929 0.0312 1.0000 Uiso R . . . . . H701 H 0.0296 0.2783 0.9115 0.0250 1.0000 Uiso R . . . . . H711 H 0.1140 0.2751 1.0900 0.0447 1.0000 Uiso R . . . . . H721 H 0.1606 0.3379 1.0388 0.0416 1.0000 Uiso R . . . . . H741 H 0.4412 0.1507 1.0189 0.0316 1.0000 Uiso R . . . . . H751 H 0.3908 0.0961 1.0716 0.0344 1.0000 Uiso R . . . . . H761 H 0.0378 0.6042 0.6912 0.0686 1.0000 Uiso R . . . . . H771 H 0.0479 0.5333 0.7412 0.0692 1.0000 Uiso R . . . . . H791 H 0.4651 0.4729 0.7183 0.0448 1.0000 Uiso R . . . . . H801 H 0.4390 0.5407 0.6678 0.0480 1.0000 Uiso R . . . . . H811 H -0.1686 0.5252 0.5023 0.1132 0.6500 Uiso R . . . . . H812 H -0.0417 0.5064 0.5300 0.1132 0.6500 Uiso R . . . . . H813 H -0.0104 0.6078 0.5167 0.1132 0.6500 Uiso R . . . . . H831 H 0.4296 0.7070 0.7538 0.0921 1.0000 Uiso R . . . . . H832 H 0.5754 0.7966 0.7699 0.0921 1.0000 Uiso R . . . . . H833 H 0.5189 0.7761 0.7297 0.0921 1.0000 Uiso R . . . . . H851 H 0.1718 1.0150 1.0017 0.1048 0.5000 Uiso R . . . . . H852 H 0.0689 0.9073 1.0012 0.1048 0.5000 Uiso R . . . . . H853 H 0.0071 0.9744 0.9775 0.1048 0.5000 Uiso R . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0422(3) 0.0508(3) 0.0188(2) 0.0232(2) 0.00949(18) 0.0192(2) Cu2 0.0298(2) 0.0331(2) 0.01283(18) 0.01382(16) 0.00369(15) 0.00886(18) Fe1 0.0171(2) 0.0273(2) 0.01003(19) 0.00933(16) 0.00161(15) 0.00653(18) Fe2 0.0150(2) 0.0239(2) 0.01009(19) 0.00873(16) 0.00184(15) 0.00526(17) N1 0.0222(13) 0.0285(14) 0.0153(12) 0.0117(10) 0.0054(10) 0.0104(11) N2 0.0186(12) 0.0277(14) 0.0158(12) 0.0111(10) 0.0009(10) 0.0057(11) N3 0.0171(12) 0.0314(14) 0.0137(12) 0.0079(10) 0.0008(9) 0.0052(11) N4 0.0213(12) 0.0251(13) 0.0146(12) 0.0072(10) 0.0029(10) 0.0080(11) N5 0.0197(12) 0.0275(14) 0.0134(11) 0.0088(10) 0.0040(10) 0.0077(11) N6 0.0251(13) 0.0279(14) 0.0117(11) 0.0089(10) 0.0008(10) 0.0077(11) N7 0.0433(17) 0.0495(19) 0.0167(13) 0.0190(13) 0.0050(12) 0.0143(15) N8 0.0298(14) 0.0307(15) 0.0140(12) 0.0098(11) 0.0025(11) 0.0063(12) N9 0.061(2) 0.0360(18) 0.0258(16) 0.0188(14) 0.0100(15) 0.0167(17) N10 0.073(3) 0.0331(18) 0.0319(18) 0.0157(15) -0.0071(18) 0.0039(19) N11 0.0176(12) 0.0286(14) 0.0145(12) 0.0091(10) 0.0018(10) 0.0064(11) N12 0.0164(12) 0.0265(13) 0.0125(11) 0.0081(10) 0.0022(9) 0.0077(10) N13 0.0164(12) 0.0270(14) 0.0154(12) 0.0076(10) 0.0046(10) 0.0040(10) N14 0.0163(12) 0.0276(13) 0.0114(11) 0.0070(10) 0.0000(9) 0.0078(10) N15 0.0176(12) 0.0236(13) 0.0138(11) 0.0096(10) 0.0041(9) 0.0070(10) N16 0.0168(11) 0.0254(13) 0.0133(11) 0.0082(10) 0.0019(9) 0.0072(10) N17 0.0359(15) 0.0315(15) 0.0121(12) 0.0116(11) 0.0044(11) 0.0091(13) N18 0.0361(16) 0.0483(19) 0.0212(14) 0.0220(13) 0.0036(12) 0.0106(14) N19 0.051(2) 0.043(2) 0.044(2) 0.0268(17) 0.0003(17) 0.0039(18) N20 0.0394(16) 0.0293(15) 0.0211(14) 0.0130(12) 0.0032(12) 0.0078(14) C1 0.0259(16) 0.0357(18) 0.0195(15) 0.0157(14) 0.0053(13) 0.0094(14) C2 0.0390(19) 0.0337(19) 0.0345(19) 0.0176(15) 0.0099(16) 0.0157(16) C3 0.046(2) 0.0343(19) 0.0319(19) 0.0113(15) 0.0120(16) 0.0181(17) C4 0.043(2) 0.0373(19) 0.0232(17) 0.0082(15) 0.0104(15) 0.0131(16) C5 0.0220(15) 0.0288(16) 0.0182(14) 0.0082(12) 0.0039(12) 0.0053(13) C6 0.0205(14) 0.0299(17) 0.0156(14) 0.0081(12) 0.0019(11) 0.0062(13) C7 0.0272(16) 0.0341(18) 0.0145(14) 0.0101(13) 0.0018(12) 0.0067(14) C8 0.0263(16) 0.0376(18) 0.0142(14) 0.0149(13) 0.0017(12) 0.0087(14) C9 0.0289(16) 0.0325(18) 0.0208(15) 0.0150(13) 0.0047(13) 0.0125(14) C10 0.0190(14) 0.0334(17) 0.0186(15) 0.0104(13) 0.0041(12) 0.0083(13) C11 0.0244(15) 0.0286(17) 0.0204(15) 0.0083(13) 0.0053(12) 0.0105(13) C12 0.0347(18) 0.0336(19) 0.0316(18) 0.0130(15) 0.0079(15) 0.0138(16) C13 0.040(2) 0.0301(18) 0.038(2) 0.0089(16) 0.0075(16) 0.0093(16) C14 0.0277(17) 0.0335(18) 0.0257(17) -0.0012(14) 0.0033(14) 0.0040(15) C15 0.0225(15) 0.0339(18) 0.0175(14) 0.0052(13) 0.0014(12) 0.0089(14) C16 0.0190(14) 0.0350(17) 0.0166(14) 0.0082(13) -0.0014(12) 0.0095(13) C17 0.0195(15) 0.0372(19) 0.0259(16) 0.0079(14) -0.0021(13) 0.0064(14) C18 0.0175(15) 0.0398(19) 0.0314(18) 0.0121(15) 0.0017(13) 0.0052(14) C19 0.0239(16) 0.0403(19) 0.0227(16) 0.0141(14) 0.0073(13) 0.0095(14) C20 0.0226(15) 0.0296(16) 0.0138(13) 0.0104(12) 0.0027(11) 0.0089(13) C21 0.0185(14) 0.0260(15) 0.0128(13) 0.0084(11) 0.0038(11) 0.0079(12) C22 0.0252(15) 0.0294(16) 0.0161(14) 0.0090(12) 0.0056(12) 0.0098(13) C23 0.0258(15) 0.0274(16) 0.0117(13) 0.0077(12) 0.0005(11) 0.0087(13) C24 0.0206(15) 0.0354(18) 0.0149(14) 0.0088(13) -0.0004(12) 0.0051(13) C25 0.0207(14) 0.0303(16) 0.0118(13) 0.0093(12) -0.0003(11) 0.0085(13) C26 0.0198(14) 0.0294(16) 0.0162(14) 0.0083(12) 0.0009(11) 0.0088(13) C27 0.0225(15) 0.0368(18) 0.0199(15) 0.0100(13) 0.0011(12) 0.0106(14) C28 0.0186(15) 0.0376(19) 0.0327(18) 0.0097(15) 0.0016(14) 0.0017(14) C29 0.0267(16) 0.0380(19) 0.0292(17) 0.0185(15) 0.0078(14) 0.0078(15) C30 0.0243(15) 0.0361(18) 0.0193(15) 0.0153(13) 0.0059(12) 0.0092(14) C31 0.063(2) 0.047(2) 0.0233(17) 0.0198(16) 0.0165(17) 0.026(2) C32 0.057(2) 0.046(2) 0.0190(16) 0.0179(15) 0.0130(16) 0.0223(19) C33 0.0393(19) 0.0362(19) 0.0147(14) 0.0142(13) 0.0039(13) 0.0098(16) C34 0.0395(19) 0.054(2) 0.0212(16) 0.0234(16) 0.0090(15) 0.0212(18) C35 0.043(2) 0.064(3) 0.0276(18) 0.0294(18) 0.0126(16) 0.028(2) C36 0.0272(16) 0.044(2) 0.0193(15) 0.0155(14) 0.0014(13) 0.0150(15) C37 0.0278(16) 0.0417(19) 0.0201(15) 0.0138(14) 0.0065(13) 0.0153(15) C38 0.0303(16) 0.0298(17) 0.0119(14) 0.0090(12) 0.0025(12) 0.0051(14) C39 0.0318(17) 0.0343(18) 0.0191(15) 0.0127(13) 0.0075(13) 0.0145(15) C40 0.0360(18) 0.0365(18) 0.0146(14) 0.0117(13) 0.0068(13) 0.0137(15) C41 0.0214(15) 0.0274(16) 0.0212(15) 0.0117(13) 0.0028(12) 0.0065(13) C42 0.0283(16) 0.0266(17) 0.0278(17) 0.0147(14) 0.0000(13) 0.0061(14) C43 0.0284(17) 0.0285(17) 0.0288(17) 0.0023(14) 0.0037(14) 0.0057(14) C44 0.0259(15) 0.0281(16) 0.0163(14) 0.0046(12) 0.0010(12) 0.0071(13) C45 0.0169(13) 0.0269(15) 0.0116(13) 0.0081(11) 0.0022(11) 0.0045(12) C46 0.0184(14) 0.0258(15) 0.0140(13) 0.0056(12) 0.0030(11) 0.0036(12) C47 0.0252(15) 0.0297(17) 0.0137(14) 0.0075(12) 0.0029(12) 0.0083(13) C48 0.0239(15) 0.0318(17) 0.0130(13) 0.0118(12) 0.0026(11) 0.0079(13) C49 0.0337(17) 0.0280(16) 0.0174(15) 0.0118(13) 0.0036(13) 0.0138(14) C50 0.0228(15) 0.0299(16) 0.0145(14) 0.0112(12) 0.0039(11) 0.0101(13) C51 0.0188(14) 0.0312(17) 0.0162(14) 0.0080(12) 0.0045(11) 0.0079(13) C52 0.0360(18) 0.0308(18) 0.0252(16) 0.0120(14) 0.0089(14) 0.0147(15) C53 0.0340(18) 0.0268(17) 0.0332(18) 0.0051(14) 0.0111(15) 0.0114(15) C54 0.0233(16) 0.0337(18) 0.0234(16) -0.0021(14) 0.0068(13) 0.0024(14) C55 0.0187(14) 0.0315(17) 0.0157(14) 0.0035(12) 0.0028(11) 0.0060(13) C56 0.0265(16) 0.0283(16) 0.0184(15) 0.0085(12) 0.0003(12) 0.0100(13) C57 0.0175(14) 0.0329(18) 0.0251(16) 0.0047(13) -0.0049(12) 0.0061(13) C58 0.0205(15) 0.0338(18) 0.0264(16) 0.0083(14) 0.0056(13) 0.0031(14) C59 0.0216(15) 0.0306(17) 0.0236(15) 0.0119(13) 0.0047(12) 0.0067(13) C60 0.0183(14) 0.0228(15) 0.0151(13) 0.0054(11) 0.0018(11) 0.0059(12) C61 0.0161(13) 0.0251(15) 0.0165(14) 0.0065(12) 0.0026(11) 0.0056(12) C62 0.0210(14) 0.0303(16) 0.0145(14) 0.0103(12) 0.0068(11) 0.0090(13) C63 0.0282(16) 0.0329(17) 0.0138(14) 0.0128(13) 0.0035(12) 0.0115(14) C64 0.0228(15) 0.0344(17) 0.0142(14) 0.0122(13) 0.0034(12) 0.0066(13) C65 0.0173(14) 0.0246(15) 0.0142(13) 0.0076(11) -0.0013(11) 0.0040(12) C66 0.0147(13) 0.0264(15) 0.0146(13) 0.0081(12) 0.0035(11) 0.0058(12) C67 0.0191(14) 0.0304(17) 0.0183(14) 0.0077(13) -0.0002(12) 0.0033(13) C68 0.0193(14) 0.0312(17) 0.0226(16) 0.0043(13) 0.0013(12) 0.0043(13) C69 0.0220(15) 0.0316(17) 0.0244(16) 0.0123(13) 0.0077(13) 0.0055(13) C70 0.0229(15) 0.0244(15) 0.0151(14) 0.0091(12) 0.0061(12) 0.0045(12) C71 0.053(2) 0.038(2) 0.0209(16) 0.0169(15) 0.0154(15) 0.0239(17) C72 0.047(2) 0.0363(19) 0.0205(16) 0.0172(14) 0.0100(15) 0.0215(17) C73 0.0347(17) 0.0278(16) 0.0117(13) 0.0101(12) 0.0054(12) 0.0077(14) C74 0.0296(16) 0.0331(18) 0.0162(14) 0.0111(13) 0.0043(12) 0.0083(14) C75 0.0310(17) 0.0367(18) 0.0182(15) 0.0137(14) 0.0048(13) 0.0127(15) C76 0.037(2) 0.092(3) 0.042(2) 0.046(2) 0.0127(18) 0.026(2) C77 0.0304(19) 0.096(4) 0.047(2) 0.052(2) 0.0151(17) 0.023(2) C78 0.0281(16) 0.0351(18) 0.0170(15) 0.0157(13) 0.0032(13) 0.0049(14) C79 0.044(2) 0.048(2) 0.0204(16) 0.0186(15) 0.0142(14) 0.0273(17) C80 0.053(2) 0.047(2) 0.0206(16) 0.0201(15) 0.0196(15) 0.0298(18) O1 0.0591(18) 0.0496(17) 0.0260(13) 0.0167(12) 0.0127(13) 0.0235(15) O2 0.0604(18) 0.0445(16) 0.0313(14) 0.0125(12) 0.0118(13) 0.0249(15) O3 0.068(2) 0.0379(16) 0.0373(16) 0.0120(13) 0.0081(15) 0.0032(15) O4 0.0604(19) 0.055(2) 0.0360(16) 0.0182(15) 0.0001(14) 0.0122(16) O5 0.080(2) 0.062(2) 0.054(2) 0.0164(17) 0.0179(19) 0.027(2) O6 0.117(3) 0.056(2) 0.057(2) 0.0080(19) -0.004(2) 0.007(2) O7 0.0577(19) 0.088(2) 0.0388(17) 0.0286(16) 0.0164(14) 0.0379(18) O8 0.0396(14) 0.0399(14) 0.0193(11) 0.0071(10) 0.0058(10) 0.0112(12) O9 0.0436(15) 0.0399(15) 0.0368(15) 0.0071(12) 0.0011(12) 0.0155(13) O10 0.0523(17) 0.0362(15) 0.0340(14) 0.0064(12) 0.0014(13) -0.0012(13) O11 0.0554(19) 0.057(2) 0.0344(16) 0.0152(14) 0.0058(14) 0.0012(17) O12 0.071(2) 0.058(2) 0.054(2) 0.0200(17) 0.0041(18) 0.0123(18) O13 0.106(3) 0.048(2) 0.054(2) 0.0039(17) -0.014(2) -0.005(2) O14 0.0369(14) 0.072(2) 0.0317(14) 0.0204(14) 0.0056(12) 0.0252(14) O15 0.0376(15) 0.078(2) 0.0409(17) 0.0215(16) -0.0027(13) 0.0099(15) O16 0.0532(19) 0.070(2) 0.058(2) 0.0091(18) 0.0209(16) 0.0088(17) O17 0.074(2) 0.069(2) 0.066(2) 0.0290(19) 0.0359(19) 0.0268(19) O18 0.098(4) 0.099(4) 0.047(3) 0.014(3) 0.018(3) 0.031(4) O19 0.123(6) 0.147(8) 0.082(7) -0.042(6) -0.009(6) 0.098(6) O20 0.130(5) 0.128(6) 0.054(4) 0.014(4) 0.011(4) 0.103(5) N21 0.087(4) 0.021(2) 0.050(3) 0.017(2) 0.008(3) 0.026(3) N22 0.067(3) 0.114(5) 0.160(5) -0.048(4) 0.018(4) 0.003(3) N23 0.0312(16) 0.058(2) 0.0228(15) 0.0066(14) -0.0023(13) 0.0089(15) N24 0.054(2) 0.044(2) 0.0400(19) 0.0110(16) 0.0192(17) 0.0127(17) N25 0.066(4) 0.144(4) 0.059(4) 0.069(4) 0.012(3) 0.041(4) C81 0.098(5) 0.079(5) 0.107(6) 0.010(5) -0.014(5) 0.024(5) C82 0.103(5) 0.045(4) 0.079(4) 0.027(3) -0.019(4) 0.032(4) C83 0.132(4) 0.060(3) 0.037(2) 0.009(2) 0.023(3) 0.013(3) C84 0.086(3) 0.055(3) 0.069(3) -0.011(3) 0.025(3) -0.020(3) O21 0.0404(16) 0.091(3) 0.0451(18) 0.0417(18) -0.0117(14) -0.0018(17) O22 0.0325(14) 0.090(2) 0.0362(16) 0.0307(16) -0.0066(12) 0.0135(15) O23 0.0428(19) 0.171(4) 0.052(2) 0.064(3) -0.0131(16) -0.018(2) O24 0.057(2) 0.064(2) 0.057(2) 0.0174(17) -0.0079(17) -0.0118(18) O25 0.114(3) 0.070(2) 0.084(3) 0.042(2) 0.053(3) 0.020(2) O26 0.073(2) 0.076(3) 0.072(3) 0.006(2) -0.013(2) -0.001(2) O27 0.063(3) 0.131(5) 0.049(4) 0.065(4) 0.033(3) 0.070(4) O28 0.090(4) 0.155(5) 0.127(6) 0.069(5) 0.027(5) 0.060(5) O29 0.085(4) 0.184(6) 0.049(4) 0.057(4) -0.001(3) 0.014(5) N26 0.050(3) 0.190(5) 0.055(4) 0.035(4) 0.009(3) 0.043(4) O30 0.061(2) 0.201(5) 0.073(3) 0.050(3) -0.003(2) 0.024(3) O31 0.097(3) 0.221(5) 0.127(4) -0.009(4) -0.013(3) 0.092(4) O32 0.077(3) 0.205(5) 0.048(2) 0.048(3) 0.005(2) 0.018(3) N27 0.099(5) 0.177(7) 0.046(5) 0.027(5) 0.023(5) 0.068(5) O33 0.159(6) 0.151(7) 0.068(6) 0.001(6) 0.047(6) 0.054(7) O34 0.121(5) 0.181(6) 0.081(4) 0.043(5) 0.026(4) 0.087(4) N28 0.102(5) 0.050(4) 0.042(4) 0.016(4) -0.025(4) 0.025(4) O35 0.066(4) 0.050(4) 0.058(4) 0.003(4) -0.020(4) 0.025(3) O36 0.143(5) 0.101(6) 0.101(6) 0.030(5) 0.039(5) 0.031(6) O37 0.134(5) 0.059(4) 0.078(5) -0.009(4) -0.046(5) 0.026(4) N29 0.062(4) 0.060(5) 0.042(5) 0.027(4) -0.007(4) 0.027(4) C85 0.130(6) 0.073(6) 0.058(5) 0.012(5) 0.010(5) -0.007(6) C86 0.082(5) 0.050(5) 0.046(5) 0.007(4) -0.007(4) -0.010(5) O38 0.207(6) 0.146(7) 0.037(5) 0.027(5) 0.018(6) 0.157(5) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.8986(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 . N7 . 2.021(3) yes Cu1 . N18 . 2.013(3) yes Cu1 . O1 . 1.994(3) yes Cu1 . O2 . 2.747(3) yes Cu1 . O4 . 1.966(3) yes Cu1 . O5 . 2.705(4) yes Cu1 . O7 . 2.250(3) yes Cu2 . N17 1_564 2.020(3) yes Cu2 . N8 . 2.015(3) yes Cu2 . O8 . 2.012(3) yes Cu2 . O9 . 2.720(3) yes Cu2 . O11 . 1.987(3) yes Cu2 . O12 . 2.715(4) yes Cu2 . O14 . 2.204(3) yes Fe1 . N1 . 1.973(3) yes Fe1 . N2 . 1.886(3) yes Fe1 . N3 . 1.973(3) yes Fe1 . N4 . 1.983(3) yes Fe1 . N5 . 1.886(3) yes Fe1 . N6 . 1.977(3) yes Fe2 . N11 . 1.970(3) yes Fe2 . N12 . 1.882(2) yes Fe2 . N13 . 1.974(3) yes Fe2 . N14 . 1.974(3) yes Fe2 . N15 . 1.879(2) yes Fe2 . N16 . 1.974(3) yes N1 . C1 . 1.348(4) yes N1 . C5 . 1.369(4) yes N2 . C6 . 1.353(4) yes N2 . C10 . 1.342(4) yes N3 . C11 . 1.376(4) yes N3 . C15 . 1.350(4) yes N4 . C16 . 1.350(4) yes N4 . C20 . 1.366(4) yes N5 . C21 . 1.351(4) yes N5 . C25 . 1.354(4) yes N6 . C26 . 1.373(4) yes N6 . C30 . 1.342(4) yes N7 . C31 . 1.341(5) yes N7 . C35 . 1.340(5) yes N8 . C36 . 1.347(4) yes N8 . C40 . 1.359(5) yes N9 . O1 . 1.284(5) yes N9 . O2 . 1.241(5) yes N9 . O3 . 1.240(5) yes N10 . O4 . 1.203(5) yes N10 . O5 . 1.284(6) yes N10 . O6 . 1.243(5) yes N11 . C41 . 1.357(4) yes N11 . C45 . 1.365(4) yes N12 . C46 . 1.348(4) yes N12 . C50 . 1.344(4) yes N13 . C51 . 1.370(4) yes N13 . C55 . 1.351(4) yes N14 . C56 . 1.349(4) yes N14 . C60 . 1.377(4) yes N15 . C61 . 1.348(4) yes N15 . C65 . 1.353(4) yes N16 . C66 . 1.366(4) yes N16 . C70 . 1.345(4) yes N17 . C71 . 1.341(5) yes N17 . C75 . 1.338(5) yes N18 . C76 . 1.351(5) yes N18 . C80 . 1.335(5) yes N19 . O11 . 1.180(5) yes N19 . O12 . 1.247(5) yes N19 . O13 . 1.265(5) yes N20 . O8 . 1.290(4) yes N20 . O9 . 1.236(4) yes N20 . O10 . 1.237(4) yes C1 . C2 . 1.384(6) yes C1 . H11 . 0.960 no C2 . C3 . 1.388(5) yes C2 . H21 . 0.960 no C3 . C4 . 1.381(5) yes C3 . H31 . 0.960 no C4 . C5 . 1.390(5) yes C4 . H41 . 0.960 no C5 . C6 . 1.470(5) yes C6 . C7 . 1.389(4) yes C7 . C8 . 1.398(5) yes C7 . H71 . 0.960 no C8 . C9 . 1.391(5) yes C8 . C33 . 1.491(4) yes C9 . C10 . 1.389(4) yes C9 . H91 . 0.960 no C10 . C11 . 1.469(5) yes C11 . C12 . 1.376(5) yes C12 . C13 . 1.389(6) yes C12 . H121 . 0.960 no C13 . C14 . 1.384(5) yes C13 . H131 . 0.960 no C14 . C15 . 1.393(5) yes C14 . H141 . 0.960 no C15 . H151 . 0.960 no C16 . C17 . 1.384(5) yes C16 . H161 . 0.960 no C17 . C18 . 1.390(5) yes C17 . H171 . 0.960 no C18 . C19 . 1.380(5) yes C18 . H181 . 0.960 no C19 . C20 . 1.386(4) yes C19 . H191 . 0.960 no C20 . C21 . 1.476(4) yes C21 . C22 . 1.391(4) yes C22 . C23 . 1.399(5) yes C22 . H221 . 0.960 no C23 . C24 . 1.397(4) yes C23 . C38 . 1.483(4) yes C24 . C25 . 1.389(4) yes C24 . H241 . 0.960 no C25 . C26 . 1.469(4) yes C26 . C27 . 1.384(4) yes C27 . C28 . 1.386(5) yes C27 . H271 . 0.960 no C28 . C29 . 1.386(5) yes C28 . H281 . 0.960 no C29 . C30 . 1.383(5) yes C29 . H291 . 0.960 no C30 . H301 . 0.960 no C31 . C32 . 1.403(5) yes C31 . H311 . 0.960 no C32 . C33 . 1.391(6) yes C32 . H321 . 0.960 no C33 . C34 . 1.399(5) yes C34 . C35 . 1.392(5) yes C34 . H341 . 0.960 no C35 . H351 . 0.960 no C36 . C37 . 1.390(4) yes C36 . H361 . 0.960 no C37 . C38 . 1.407(5) yes C37 . H371 . 0.960 no C38 . C39 . 1.393(5) yes C39 . C40 . 1.380(4) yes C39 . H391 . 0.960 no C40 . H401 . 0.960 no C41 . C42 . 1.378(5) yes C41 . H411 . 0.960 no C42 . C43 . 1.395(5) yes C42 . H421 . 0.960 no C43 . C44 . 1.394(5) yes C43 . H431 . 0.960 no C44 . C45 . 1.391(5) yes C44 . H441 . 0.960 no C45 . C46 . 1.476(4) yes C46 . C47 . 1.392(4) yes C47 . C48 . 1.397(5) yes C47 . H471 . 0.960 no C48 . C49 . 1.392(5) yes C48 . C73 . 1.486(4) yes C49 . C50 . 1.402(4) yes C49 . H491 . 0.960 no C50 . C51 . 1.467(5) yes C51 . C52 . 1.388(5) yes C52 . C53 . 1.382(5) yes C52 . H521 . 0.960 no C53 . C54 . 1.388(5) yes C53 . H531 . 0.960 no C54 . C55 . 1.373(5) yes C54 . H541 . 0.960 no C55 . H551 . 0.960 no C56 . C57 . 1.384(5) yes C56 . H561 . 0.960 no C57 . C58 . 1.384(5) yes C57 . H571 . 0.960 no C58 . C59 . 1.385(5) yes C58 . H581 . 0.960 no C59 . C60 . 1.379(4) yes C59 . H591 . 0.960 no C60 . C61 . 1.475(4) yes C61 . C62 . 1.388(4) yes C62 . C63 . 1.398(5) yes C62 . H621 . 0.960 no C63 . C64 . 1.402(4) yes C63 . C78 . 1.489(4) yes C64 . C65 . 1.390(4) yes C64 . H641 . 0.960 no C65 . C66 . 1.466(4) yes C66 . C67 . 1.389(4) yes C67 . C68 . 1.388(4) yes C67 . H671 . 0.960 no C68 . C69 . 1.391(5) yes C68 . H681 . 0.960 no C69 . C70 . 1.381(5) yes C69 . H691 . 0.960 no C70 . H701 . 0.960 no C71 . C72 . 1.383(5) yes C71 . H711 . 0.960 no C72 . C73 . 1.405(5) yes C72 . H721 . 0.960 no C73 . C74 . 1.386(5) yes C74 . C75 . 1.394(4) yes C74 . H741 . 0.960 no C75 . H751 . 0.960 no C76 . C77 . 1.376(5) yes C76 . H761 . 0.960 no C77 . C78 . 1.397(6) yes C77 . H771 . 0.960 no C78 . C79 . 1.382(5) yes C79 . C80 . 1.386(5) yes C79 . H791 . 0.960 no C80 . H801 . 0.960 no O18 . O19 . 1.200(19) yes N21 . C82 . 1.141(9) yes N22 . C84 . 1.147(8) yes N23 . O21 . 1.265(5) yes N23 . O22 . 1.214(4) yes N23 . O23 . 1.246(5) yes N24 . O24 . 1.237(5) yes N24 . O25 . 1.228(5) yes N24 . O26 . 1.224(6) yes N25 . O29 2_567 1.607(19) yes N25 . O28 2_567 1.39(2) yes N25 . O27 2_567 0.908(12) yes N25 . O27 . 1.293(8) yes N25 . O28 . 1.296(9) yes N25 . O29 . 1.288(8) yes C81 . C82 . 1.527(11) yes C81 . H811 . 0.960 no C81 . H812 . 0.960 no C81 . H813 . 0.960 no C83 . C84 . 1.492(8) yes C83 . H831 . 0.960 no C83 . H832 . 0.960 no C83 . H833 . 0.960 no O27 . O29 2_567 1.278(14) yes O27 . O28 2_567 1.173(14) yes O28 . O29 2_567 1.491(14) yes N26 . O30 . 1.313(7) yes N26 . O31 . 1.327(7) yes N26 . O32 . 1.339(7) yes O30 . N27 . 1.277(8) yes O31 . N27 . 1.296(8) yes N27 . O33 . 1.289(9) yes N28 . O35 . 1.263(8) yes N28 . O36 . 1.262(8) yes N28 . O37 . 1.275(8) yes N29 . C86 . 1.168(11) yes C85 . C86 . 1.503(12) yes C85 . H851 . 0.960 no C85 . H852 . 0.960 no C85 . H853 . 0.960 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N7 . Cu1 . N18 . 166.48(15) yes N7 . Cu1 . O1 . 91.71(13) yes N18 . Cu1 . O1 . 88.96(13) yes N7 . Cu1 . O2 . 80.81(11) yes N18 . Cu1 . O2 . 89.06(11) yes O1 . Cu1 . O2 . 51.72(11) yes N7 . Cu1 . O4 . 88.98(13) yes N18 . Cu1 . O4 . 91.69(13) yes O1 . Cu1 . O4 . 174.28(15) yes O2 . Cu1 . O4 . 133.97(13) yes N7 . Cu1 . O5 . 85.25(13) yes N18 . Cu1 . O5 . 84.54(13) yes O1 . Cu1 . O5 . 133.68(13) yes O2 . Cu1 . O5 . 82.29(11) yes O4 . Cu1 . O5 . 52.04(14) yes N7 . Cu1 . O7 . 95.52(13) yes N18 . Cu1 . O7 . 97.98(13) yes O1 . Cu1 . O7 . 90.00(14) yes O2 . Cu1 . O7 . 141.09(12) yes O4 . Cu1 . O7 . 84.28(15) yes O5 . Cu1 . O7 . 136.32(14) yes N17 1_564 Cu2 . N8 . 166.46(13) yes N17 1_564 Cu2 . O8 . 89.48(11) yes N8 . Cu2 . O8 . 89.17(11) yes N17 1_564 Cu2 . O9 . 80.57(11) yes N8 . Cu2 . O9 . 87.98(10) yes O8 . Cu2 . O9 . 52.13(10) yes N17 1_564 Cu2 . O11 . 90.16(12) yes N8 . Cu2 . O11 . 92.11(12) yes O8 . Cu2 . O11 . 176.01(14) yes O9 . Cu2 . O11 . 131.68(13) yes N17 1_564 Cu2 . O12 . 84.76(12) yes N8 . Cu2 . O12 . 86.50(12) yes O8 . Cu2 . O12 . 133.97(12) yes O9 . Cu2 . O12 . 81.90(10) yes O11 . Cu2 . O12 . 49.93(14) yes N17 1_564 Cu2 . O14 . 96.44(12) yes N8 . Cu2 . O14 . 97.06(11) yes O8 . Cu2 . O14 . 91.73(12) yes O9 . Cu2 . O14 . 143.55(11) yes O11 . Cu2 . O14 . 84.37(15) yes O12 . Cu2 . O14 . 134.29(12) yes N1 . Fe1 . N2 . 80.89(11) yes N1 . Fe1 . N3 . 161.73(11) yes N2 . Fe1 . N3 . 81.03(12) yes N1 . Fe1 . N4 . 91.02(11) yes N2 . Fe1 . N4 . 100.99(11) yes N3 . Fe1 . N4 . 94.92(11) yes N1 . Fe1 . N5 . 98.08(11) yes N2 . Fe1 . N5 . 178.09(12) yes N3 . Fe1 . N5 . 99.93(11) yes N4 . Fe1 . N5 . 80.60(11) yes N1 . Fe1 . N6 . 91.24(11) yes N2 . Fe1 . N6 . 97.07(11) yes N3 . Fe1 . N6 . 88.45(11) yes N4 . Fe1 . N6 . 161.93(10) yes N5 . Fe1 . N6 . 81.33(11) yes N11 . Fe2 . N12 . 81.25(11) yes N11 . Fe2 . N13 . 162.05(11) yes N12 . Fe2 . N13 . 80.89(11) yes N11 . Fe2 . N14 . 89.87(11) yes N12 . Fe2 . N14 . 100.59(10) yes N13 . Fe2 . N14 . 95.22(11) yes N11 . Fe2 . N15 . 98.62(11) yes N12 . Fe2 . N15 . 178.36(11) yes N13 . Fe2 . N15 . 99.17(11) yes N14 . Fe2 . N15 . 81.04(10) yes N11 . Fe2 . N16 . 91.36(11) yes N12 . Fe2 . N16 . 97.12(10) yes N13 . Fe2 . N16 . 89.01(11) yes N14 . Fe2 . N16 . 162.23(10) yes N15 . Fe2 . N16 . 81.25(10) yes Fe1 . N1 . C1 . 127.2(2) yes Fe1 . N1 . C5 . 115.0(2) yes C1 . N1 . C5 . 117.9(3) yes Fe1 . N2 . C6 . 119.4(2) yes Fe1 . N2 . C10 . 119.5(2) yes C6 . N2 . C10 . 120.7(3) yes Fe1 . N3 . C11 . 114.5(2) yes Fe1 . N3 . C15 . 127.3(2) yes C11 . N3 . C15 . 118.0(3) yes Fe1 . N4 . C16 . 127.2(2) yes Fe1 . N4 . C20 . 115.0(2) yes C16 . N4 . C20 . 117.7(3) yes Fe1 . N5 . C21 . 119.9(2) yes Fe1 . N5 . C25 . 119.4(2) yes C21 . N5 . C25 . 120.6(3) yes Fe1 . N6 . C26 . 113.9(2) yes Fe1 . N6 . C30 . 127.8(2) yes C26 . N6 . C30 . 118.2(3) yes Cu1 . N7 . C31 . 120.8(3) yes Cu1 . N7 . C35 . 120.5(3) yes C31 . N7 . C35 . 118.5(3) yes Cu2 . N8 . C36 . 124.3(2) yes Cu2 . N8 . C40 . 117.9(2) yes C36 . N8 . C40 . 117.6(3) yes O1 . N9 . O2 . 119.0(4) yes O1 . N9 . O3 . 118.1(4) yes O2 . N9 . O3 . 122.9(4) yes O4 . N10 . O5 . 120.0(4) yes O4 . N10 . O6 . 122.7(5) yes O5 . N10 . O6 . 117.3(5) yes Fe2 . N11 . C41 . 127.0(2) yes Fe2 . N11 . C45 . 114.7(2) yes C41 . N11 . C45 . 118.3(3) yes Fe2 . N12 . C46 . 119.1(2) yes Fe2 . N12 . C50 . 119.4(2) yes C46 . N12 . C50 . 121.1(3) yes Fe2 . N13 . C51 . 114.9(2) yes Fe2 . N13 . C55 . 127.5(2) yes C51 . N13 . C55 . 117.5(3) yes Fe2 . N14 . C56 . 127.7(2) yes Fe2 . N14 . C60 . 114.51(19) yes C56 . N14 . C60 . 117.5(3) yes Fe2 . N15 . C61 . 120.0(2) yes Fe2 . N15 . C65 . 119.2(2) yes C61 . N15 . C65 . 120.8(3) yes Fe2 . N16 . C66 . 114.34(19) yes Fe2 . N16 . C70 . 127.7(2) yes C66 . N16 . C70 . 118.0(3) yes Cu2 1_546 N17 . C71 . 120.5(2) yes Cu2 1_546 N17 . C75 . 121.5(2) yes C71 . N17 . C75 . 117.9(3) yes Cu1 . N18 . C76 . 122.2(3) yes Cu1 . N18 . C80 . 119.8(2) yes C76 . N18 . C80 . 117.4(3) yes O11 . N19 . O12 . 119.0(4) yes O11 . N19 . O13 . 123.3(4) yes O12 . N19 . O13 . 117.7(5) yes O8 . N20 . O9 . 118.8(3) yes O8 . N20 . O10 . 118.3(3) yes O9 . N20 . O10 . 122.9(3) yes N1 . C1 . C2 . 122.8(3) yes N1 . C1 . H11 . 118.6 no C2 . C1 . H11 . 118.6 no C1 . C2 . C3 . 118.9(3) yes C1 . C2 . H21 . 120.6 no C3 . C2 . H21 . 120.6 no C2 . C3 . C4 . 119.4(4) yes C2 . C3 . H31 . 120.3 no C4 . C3 . H31 . 120.3 no C3 . C4 . C5 . 119.0(3) yes C3 . C4 . H41 . 120.5 no C5 . C4 . H41 . 120.5 no C4 . C5 . N1 . 122.0(3) yes C4 . C5 . C6 . 125.0(3) yes N1 . C5 . C6 . 113.0(3) yes C5 . C6 . N2 . 111.6(3) yes C5 . C6 . C7 . 127.4(3) yes N2 . C6 . C7 . 120.9(3) yes C6 . C7 . C8 . 118.9(3) yes C6 . C7 . H71 . 120.6 no C8 . C7 . H71 . 120.5 no C7 . C8 . C9 . 119.2(3) yes C7 . C8 . C33 . 121.0(3) yes C9 . C8 . C33 . 119.7(3) yes C8 . C9 . C10 . 119.3(3) yes C8 . C9 . H91 . 120.4 no C10 . C9 . H91 . 120.4 no C9 . C10 . N2 . 121.0(3) yes C9 . C10 . C11 . 126.8(3) yes N2 . C10 . C11 . 112.0(3) yes C10 . C11 . N3 . 112.9(3) yes C10 . C11 . C12 . 125.1(3) yes N3 . C11 . C12 . 121.9(3) yes C11 . C12 . C13 . 119.8(3) yes C11 . C12 . H121 . 120.1 no C13 . C12 . H121 . 120.1 no C12 . C13 . C14 . 118.7(4) yes C12 . C13 . H131 . 120.7 no C14 . C13 . H131 . 120.6 no C13 . C14 . C15 . 119.5(3) yes C13 . C14 . H141 . 120.2 no C15 . C14 . H141 . 120.2 no C14 . C15 . N3 . 122.1(3) yes C14 . C15 . H151 . 118.9 no N3 . C15 . H151 . 118.9 no N4 . C16 . C17 . 122.1(3) yes N4 . C16 . H161 . 118.9 no C17 . C16 . H161 . 119.0 no C16 . C17 . C18 . 119.6(3) yes C16 . C17 . H171 . 120.2 no C18 . C17 . H171 . 120.2 no C17 . C18 . C19 . 119.1(3) yes C17 . C18 . H181 . 120.4 no C19 . C18 . H181 . 120.5 no C18 . C19 . C20 . 118.6(3) yes C18 . C19 . H191 . 120.7 no C20 . C19 . H191 . 120.7 no C19 . C20 . N4 . 122.9(3) yes C19 . C20 . C21 . 124.2(3) yes N4 . C20 . C21 . 112.9(3) yes C20 . C21 . N5 . 111.5(3) yes C20 . C21 . C22 . 127.4(3) yes N5 . C21 . C22 . 121.0(3) yes C21 . C22 . C23 . 118.7(3) yes C21 . C22 . H221 . 120.7 no C23 . C22 . H221 . 120.6 no C22 . C23 . C24 . 119.9(3) yes C22 . C23 . C38 . 118.4(3) yes C24 . C23 . C38 . 121.7(3) yes C23 . C24 . C25 . 118.4(3) yes C23 . C24 . H241 . 120.8 no C25 . C24 . H241 . 120.8 no C24 . C25 . N5 . 121.3(3) yes C24 . C25 . C26 . 127.4(3) yes N5 . C25 . C26 . 111.2(3) yes C25 . C26 . N6 . 113.9(3) yes C25 . C26 . C27 . 124.5(3) yes N6 . C26 . C27 . 121.6(3) yes C26 . C27 . C28 . 119.4(3) yes C26 . C27 . H271 . 120.3 no C28 . C27 . H271 . 120.3 no C27 . C28 . C29 . 118.9(3) yes C27 . C28 . H281 . 120.6 no C29 . C28 . H281 . 120.6 no C28 . C29 . C30 . 119.3(3) yes C28 . C29 . H291 . 120.3 no C30 . C29 . H291 . 120.3 no C29 . C30 . N6 . 122.5(3) yes C29 . C30 . H301 . 118.7 no N6 . C30 . H301 . 118.7 no N7 . C31 . C32 . 122.6(4) yes N7 . C31 . H311 . 118.7 no C32 . C31 . H311 . 118.7 no C31 . C32 . C33 . 118.6(4) yes C31 . C32 . H321 . 120.7 no C33 . C32 . H321 . 120.7 no C8 . C33 . C32 . 121.4(3) yes C8 . C33 . C34 . 119.9(3) yes C32 . C33 . C34 . 118.7(3) yes C33 . C34 . C35 . 118.8(4) yes C33 . C34 . H341 . 120.6 no C35 . C34 . H341 . 120.6 no C34 . C35 . N7 . 122.8(4) yes C34 . C35 . H351 . 118.6 no N7 . C35 . H351 . 118.6 no N8 . C36 . C37 . 123.0(3) yes N8 . C36 . H361 . 118.5 no C37 . C36 . H361 . 118.5 no C36 . C37 . C38 . 119.1(3) yes C36 . C37 . H371 . 120.4 no C38 . C37 . H371 . 120.4 no C23 . C38 . C37 . 121.7(3) yes C23 . C38 . C39 . 120.8(3) yes C37 . C38 . C39 . 117.5(3) yes C38 . C39 . C40 . 120.1(3) yes C38 . C39 . H391 . 120.0 no C40 . C39 . H391 . 120.0 no C39 . C40 . N8 . 122.6(3) yes C39 . C40 . H401 . 118.7 no N8 . C40 . H401 . 118.7 no N11 . C41 . C42 . 122.6(3) yes N11 . C41 . H411 . 118.7 no C42 . C41 . H411 . 118.7 no C41 . C42 . C43 . 119.1(3) yes C41 . C42 . H421 . 120.4 no C43 . C42 . H421 . 120.4 no C42 . C43 . C44 . 119.0(3) yes C42 . C43 . H431 . 120.5 no C44 . C43 . H431 . 120.5 no C43 . C44 . C45 . 119.0(3) yes C43 . C44 . H441 . 120.5 no C45 . C44 . H441 . 120.5 no C44 . C45 . N11 . 122.0(3) yes C44 . C45 . C46 . 125.0(3) yes N11 . C45 . C46 . 113.0(3) yes C45 . C46 . N12 . 111.7(3) yes C45 . C46 . C47 . 127.3(3) yes N12 . C46 . C47 . 120.9(3) yes C46 . C47 . C48 . 118.8(3) yes C46 . C47 . H471 . 120.6 no C48 . C47 . H471 . 120.6 no C47 . C48 . C49 . 119.6(3) yes C47 . C48 . C73 . 121.2(3) yes C49 . C48 . C73 . 119.1(3) yes C48 . C49 . C50 . 118.8(3) yes C48 . C49 . H491 . 120.6 no C50 . C49 . H491 . 120.6 no C49 . C50 . N12 . 120.7(3) yes C49 . C50 . C51 . 126.8(3) yes N12 . C50 . C51 . 112.2(3) yes C50 . C51 . N13 . 112.6(3) yes C50 . C51 . C52 . 124.9(3) yes N13 . C51 . C52 . 122.3(3) yes C51 . C52 . C53 . 118.7(3) yes C51 . C52 . H521 . 120.6 no C53 . C52 . H521 . 120.6 no C52 . C53 . C54 . 119.2(3) yes C52 . C53 . H531 . 120.4 no C54 . C53 . H531 . 120.4 no C53 . C54 . C55 . 119.5(3) yes C53 . C54 . H541 . 120.2 no C55 . C54 . H541 . 120.2 no C54 . C55 . N13 . 122.6(3) yes C54 . C55 . H551 . 118.7 no N13 . C55 . H551 . 118.7 no N14 . C56 . C57 . 122.5(3) yes N14 . C56 . H561 . 118.8 no C57 . C56 . H561 . 118.7 no C56 . C57 . C58 . 119.5(3) yes C56 . C57 . H571 . 120.2 no C58 . C57 . H571 . 120.2 no C57 . C58 . C59 . 118.9(3) yes C57 . C58 . H581 . 120.5 no C59 . C58 . H581 . 120.6 no C58 . C59 . C60 . 119.3(3) yes C58 . C59 . H591 . 120.3 no C60 . C59 . H591 . 120.3 no C59 . C60 . N14 . 122.2(3) yes C59 . C60 . C61 . 124.9(3) yes N14 . C60 . C61 . 112.9(3) yes C60 . C61 . N15 . 111.4(3) yes C60 . C61 . C62 . 127.1(3) yes N15 . C61 . C62 . 121.3(3) yes C61 . C62 . C63 . 118.7(3) yes C61 . C62 . H621 . 120.7 no C63 . C62 . H621 . 120.7 no C62 . C63 . C64 . 119.5(3) yes C62 . C63 . C78 . 119.5(3) yes C64 . C63 . C78 . 120.8(3) yes C63 . C64 . C65 . 118.9(3) yes C63 . C64 . H641 . 120.5 no C65 . C64 . H641 . 120.5 no C64 . C65 . N15 . 120.7(3) yes C64 . C65 . C66 . 127.4(3) yes N15 . C65 . C66 . 111.8(3) yes C65 . C66 . N16 . 113.4(3) yes C65 . C66 . C67 . 124.4(3) yes N16 . C66 . C67 . 122.3(3) yes C66 . C67 . C68 . 118.6(3) yes C66 . C67 . H671 . 120.7 no C68 . C67 . H671 . 120.7 no C67 . C68 . C69 . 119.4(3) yes C67 . C68 . H681 . 120.3 no C69 . C68 . H681 . 120.3 no C68 . C69 . C70 . 118.8(3) yes C68 . C69 . H691 . 120.6 no C70 . C69 . H691 . 120.6 no C69 . C70 . N16 . 122.9(3) yes C69 . C70 . H701 . 118.5 no N16 . C70 . H701 . 118.5 no N17 . C71 . C72 . 123.3(3) yes N17 . C71 . H711 . 118.4 no C72 . C71 . H711 . 118.4 no C71 . C72 . C73 . 119.0(3) yes C71 . C72 . H721 . 120.5 no C73 . C72 . H721 . 120.5 no C48 . C73 . C72 . 120.7(3) yes C48 . C73 . C74 . 121.7(3) yes C72 . C73 . C74 . 117.6(3) yes C73 . C74 . C75 . 119.6(3) yes C73 . C74 . H741 . 120.2 no C75 . C74 . H741 . 120.2 no C74 . C75 . N17 . 122.7(3) yes C74 . C75 . H751 . 118.7 no N17 . C75 . H751 . 118.7 no N18 . C76 . C77 . 122.4(4) yes N18 . C76 . H761 . 118.8 no C77 . C76 . H761 . 118.8 no C76 . C77 . C78 . 119.9(4) yes C76 . C77 . H771 . 120.0 no C78 . C77 . H771 . 120.0 no C63 . C78 . C77 . 121.2(3) yes C63 . C78 . C79 . 121.0(3) yes C77 . C78 . C79 . 117.6(3) yes C78 . C79 . C80 . 119.1(3) yes C78 . C79 . H791 . 120.5 no C80 . C79 . H791 . 120.4 no C79 . C80 . N18 . 123.5(3) yes C79 . C80 . H801 . 118.2 no N18 . C80 . H801 . 118.2 no N9 . O1 . Cu1 . 112.2(3) yes N9 . O2 . Cu1 . 77.1(2) yes N10 . O4 . Cu1 . 112.9(3) yes N10 . O5 . Cu1 . 74.9(3) yes N20 . O8 . Cu2 . 110.8(2) yes N20 . O9 . Cu2 . 78.2(2) yes N19 . O11 . Cu2 . 114.6(3) yes N19 . O12 . Cu2 . 76.1(3) yes O21 . N23 . O22 . 119.0(3) yes O21 . N23 . O23 . 121.1(3) yes O22 . N23 . O23 . 119.8(4) yes O24 . N24 . O25 . 121.2(5) yes O24 . N24 . O26 . 119.6(4) yes O25 . N24 . O26 . 119.2(5) yes O27 . N25 . O28 . 111.3(10) yes O27 . N25 . O29 . 118.8(12) yes O28 . N25 . O29 . 129.6(11) yes C82 . C81 . H811 . 109.4 no C82 . C81 . H812 . 109.5 no H811 . C81 . H812 . 109.5 no C82 . C81 . H813 . 109.4 no H811 . C81 . H813 . 109.5 no H812 . C81 . H813 . 109.5 no C81 . C82 . N21 . 161.2(10) yes C84 . C83 . H831 . 109.5 no C84 . C83 . H832 . 109.4 no H831 . C83 . H832 . 109.5 no C84 . C83 . H833 . 109.4 no H831 . C83 . H833 . 109.5 no H832 . C83 . H833 . 109.5 no C83 . C84 . N22 . 176.3(7) yes O30 . N26 . O31 . 105.1(7) yes O30 . N26 . O32 . 126.2(7) yes O31 . N26 . O32 . 128.7(7) yes N26 . O30 . N27 . 72.7(6) yes N26 . O31 . N27 . 71.7(6) yes O31 . N27 . O30 . 109.0(8) yes O31 . N27 . O33 . 127.4(10) yes O30 . N27 . O33 . 121.1(10) yes O35 . N28 . O36 . 117.5(10) yes O35 . N28 . O37 . 114.7(9) yes O36 . N28 . O37 . 127.5(12) yes C86 . C85 . H851 . 109.5 no C86 . C85 . H852 . 109.4 no H851 . C85 . H852 . 109.5 no C86 . C85 . H853 . 109.5 no H851 . C85 . H853 . 109.5 no H852 . C85 . H853 . 109.5 no C85 . C86 . N29 . 174.4(13) yes