#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/71/2007110.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2007110 loop_ _publ_author_name 'Zachara, Janusz' 'Zimniak, Andrzej' _publ_section_title ;An Azomethylene Carbonyliron Complex from 4,4'-Dimethylbenzaldazine, \m~2~,\h^2^,\s^3^-(4-Methylbenz-1-al)hydrazone-N^1^-(5-methylbenzylidene)hexacarbonyldiiron ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 353 _journal_page_last 355 _journal_volume 54 _journal_year 1998 _chemical_formula_iupac '[Fe2 (C O)6 (C16 H16 N2)]' _chemical_formula_moiety 'C22 H16 Fe2 N2 O6' _chemical_formula_structural 'Fe2 (C16 H16 N2) (CO)6' _chemical_formula_sum 'C22 H16 Fe2 N2 O6' _chemical_formula_weight 516.07 _chemical_melting_point 384 _chemical_name_systematic ;hexacarbonyl-1\k^3^C,2\k^3^C-\m~2~-(4-methylbenz-1-al)hydrazone-1:2\k^2^N^1^- -N^1^-[5-methyl-2(2,3-\h)-benzylidene-1\kC^3^]-di-iron ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 92.51(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 8.839(3) _cell_length_b 13.858(3) _cell_length_c 37.155(12) _cell_measurement_reflns_used 31 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 17.15 _cell_measurement_theta_min 7.77 _cell_volume 4547(2) _computing_cell_refinement 'P3/P4-PC Software' _computing_data_collection 'P3/P4-PC Software (Siemens, 1991a)' _computing_data_reduction 'XDISK (Siemens, 1991b)' _computing_molecular_graphics 'ORTEPIII (Burnett & Johnson, 1996)' _computing_publication_material ' PARST96 (Nardelli, 1995), SHELXL93' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Siemens P3' _diffrn_measurement_method 'profile data from \w--2\q scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0209 _diffrn_reflns_av_sigmaI/netI 0.0306 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_number 6998 _diffrn_reflns_theta_max 23.55 _diffrn_reflns_theta_min 2.19 _diffrn_standards_decay_% 1.5 _diffrn_standards_interval_count 70 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 1.316 _exptl_absorpt_correction_T_max 0.71292 _exptl_absorpt_correction_T_min 0.56478 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details 'SHELX76 (Sheldrick, 1976)' _exptl_crystal_colour dark_red _exptl_crystal_density_diffrn 1.508 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prismatic _exptl_crystal_F_000 2096 _exptl_crystal_size_max 0.70 _exptl_crystal_size_mid 0.60 _exptl_crystal_size_min 0.30 _refine_diff_density_max 0.60 _refine_diff_density_min -0.22 _refine_ls_extinction_coef 0.00037(8) _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_all 1.144 _refine_ls_goodness_of_fit_obs 1.104 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_hydrogen_treatment refU _refine_ls_matrix_type full _refine_ls_number_parameters 594 _refine_ls_number_reflns 6500 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.144 _refine_ls_restrained_S_obs 1.104 _refine_ls_R_factor_all 0.0525 _refine_ls_R_factor_gt 0.0327 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.6895P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0899 _refine_ls_wR_factor_obs .0741 _refine_ls_wR_factor_ref 0.0805 _reflns_number_gt 4891 _reflns_number_total 6511 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file mu1358.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2007110 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Fe1 .30941(5) .19871(4) .028107(12) .05520(15) Uani d . 1 . Fe Fe2 .23455(5) .20655(3) .089981(12) .05225(15) Uani d . 1 . Fe Fe1' .63144(5) .32021(3) .204386(12) .04444(13) Uani d . 1 . Fe Fe2' .87841(5) .35272(3) .232291(12) .04456(13) Uani d . 1 . Fe N1 .2020(3) .1013(2) .05560(7) .0579(7) Uani d . 1 . N N2 .2799(4) .0093(2) .06287(8) .0751(9) Uani d . 1 . N N1' .7123(3) .4434(2) .22302(6) .0418(6) Uani d . 1 . N N2' .7365(3) .5190(2) .19856(7) .0539(7) Uani d . 1 . N C1A .4805(5) .1265(3) .02480(10) .0647(10) Uani d . 1 . C C1B .2336(5) .1808(3) -.01601(12) .0864(13) Uani d . 1 . C C1C .4080(4) .3071(3) .02040(10) .0673(10) Uani d . 1 . C O1A .5878(3) .0838(2) .02241(8) .0927(9) Uani d . 1 . O O1B .1785(4) .1700(3) -.04379(9) .141(2) Uani d . 1 . O O1C .4699(4) .3770(2) .01621(9) .1028(10) Uani d . 1 . O C2A .4256(5) .1789(3) .09925(10) .0680(10) Uani d . 1 . C C2B .1492(5) .1549(3) .12842(11) .0771(12) Uani d . 1 . C C2C .2591(4) .3238(3) .10978(10) .0612(9) Uani d . 1 . C O2A .5488(3) .1609(2) .10712(8) .0973(10) Uani d . 1 . O O2B .1040(5) .1227(2) .15357(9) .1315(15) Uani d . 1 . O O2C .2753(3) .3973(2) .12222(8) .0886(9) Uani d . 1 . O C10 .0394(4) .1046(3) .04894(10) .0747(11) Uani d . 1 . C H10 -.0129(4) .0670(3) .06656(10) .061(10) Uiso calc R 1 . H H11 .0105(4) .0818(3) .02493(10) .085(12) Uiso calc R 1 . H C11 .0093(4) .2101(3) .05287(9) .0660(10) Uani d . 1 . C C12 -.1298(5) .2499(4) .06168(12) .0909(14) Uani d . 1 . C H12 -.2074(5) .2093(4) .06842(12) .084(7) Uiso calc R 1 . H C13 -.1534(5) .3455(4) .06061(12) .097(2) Uani d . 1 . C H13 -.2466(5) .3701(4) .06679(12) .084(7) Uiso calc R 1 . H C14 -.0402(5) .4085(3) .05038(11) .0846(13) Uani d . 1 . C C15 .0960(4) .3706(3) .04138(10) .0734(11) Uani d . 1 . C H15 .1713(4) .4126(3) .03431(10) .084(7) Uiso calc R 1 . H C16 .1279(4) .2705(3) .04231(9) .0580(9) Uani d . 1 . C C17 -.0685(6) .5157(4) .0504(2) .133(2) Uani d . 1 . C H17 -.165(2) .5291(5) .0384(10) .187(11) Uiso calc R 1 . H H18 .010(3) .5478(5) .0380(9) .187(11) Uiso calc R 1 . H H19 -.069(5) .5386(6) .0748(2) .187(11) Uiso calc R 1 . H C20 .2150(6) -.0649(4) .05527(11) .0888(13) Uani d . 1 . C H20 .1167(6) -.0638(4) .04528(11) .15(2) Uiso calc R 1 . H C21 .2928(5) -.1570(3) .06198(11) .0736(11) Uani d . 1 . C C22 .2292(6) -.2404(4) .0489(2) .117(2) Uani d . 1 . C H22 .1359(6) -.2389(4) .0364(2) .140(10) Uiso calc R 1 . H C23 .3017(6) -.3249(4) .0543(2) .129(2) Uani d . 1 . C H23 .2583(6) -.3806(4) .0444(2) .140(10) Uiso calc R 1 . H C24 .4315(5) -.3326(3) .07298(12) .0773(11) Uani d . 1 . C C25 .4949(5) -.2524(3) .08693(12) .0847(12) Uani d . 1 . C H25 .5856(5) -.2569(3) .10049(12) .140(10) Uiso calc R 1 . H C26 .4280(5) -.1636(3) .08155(12) .0862(12) Uani d . 1 . C H26 .4741(5) -.1083(3) .09109(12) .140(10) Uiso calc R 1 . H C27 .5044(6) -.4298(3) .0787(2) .123(2) Uani d . 1 . C H27 .544(4) -.4345(11) .1031(3) .187(11) Uiso calc R 1 . H H28 .585(3) -.4374(12) .0625(7) .187(11) Uiso calc R 1 . H H29 .4302(12) -.4795(3) .0743(10) .187(11) Uiso calc R 1 . H C1A' .6312(4) .3592(2) .15792(10) .0571(9) Uani d . 1 . C C1B' .4352(4) .3286(3) .20986(10) .0684(10) Uani d . 1 . C C1C' .6349(5) .1968(3) .19293(10) .0748(11) Uani d . 1 . C O1A' .6276(3) .3816(2) .12877(7) .0870(8) Uani d . 1 . O O1B' .3082(3) .3320(3) .21375(9) .1208(12) Uani d . 1 . O O1C' .6382(5) .1170(2) .18682(9) .1313(15) Uani d . 1 . O C2A' .9420(4) .3582(3) .18850(11) .0658(10) Uani d . 1 . C C2B' 1.0126(4) .4310(3) .25515(11) .0670(10) Uani d . 1 . C C2C' .9857(4) .2447(3) .23972(9) .0571(9) Uani d . 1 . C O2A' .9880(3) .3627(3) .16021(8) .1053(11) Uani d . 1 . O O2B' 1.1005(3) .4809(2) .26776(9) .1100(12) Uani d . 1 . O O2C' 1.0538(3) .1759(2) .24303(8) .0876(9) Uani d . 1 . O C10' .6653(4) .4652(2) .25951(8) .0516(8) Uani d . 1 . C H10' .5587(4) .4817(2) .25969(8) .059(9) Uiso calc R 1 . H H11' .7249(4) .5171(2) .27045(8) .055(9) Uiso calc R 1 . H C11' .6978(3) .3704(2) .27781(8) .0480(8) Uani d . 1 . C C12' .7247(4) .3617(3) .31489(9) .0670(10) Uani d . 1 . C H12' .7351(4) .4166(3) .32917(9) .067(6) Uiso calc R 1 . H C13' .7356(4) .2732(3) .33000(10) .0751(11) Uani d . 1 . C H13' .7537(4) .2680(3) .35477(10) .067(6) Uiso calc R 1 . H C14' .7201(4) .1894(3) .30937(10) .0642(10) Uani d . 1 . C C15' .6954(4) .1981(2) .27325(9) .0540(8) Uani d . 1 . C H15' .6867(4) .1423(2) .25939(9) .067(6) Uiso calc R 1 . H C16' .6822(3) .2888(2) .25579(8) .0459(8) Uani d . 1 . C C17' .7304(5) .0915(3) .32722(11) .0953(14) Uani d . 1 . C H17' .798(3) .0951(6) .3482(5) .150(8) Uiso calc R 1 . H H18' .768(3) .0453(6) .3106(3) .150(8) Uiso calc R 1 . H H19' .6316(8) .0721(11) .3342(8) .150(8) Uiso calc R 1 . H C20' .6935(4) .6009(3) .20566(10) .0576(9) Uani d . 1 . C H20' .6366(4) .6110(3) .22578(10) .080(12) Uiso calc R 1 . H C21' .7314(4) .6836(2) .18258(9) .0530(8) Uani d . 1 . C C22' .6717(4) .7716(3) .18971(10) .0677(10) Uani d . 1 . C H22' .6025(4) .7780(3) .20772(10) .081(6) Uiso calc R 1 . H C23' .7128(5) .8504(3) .17058(10) .0731(11) Uani d . 1 . C H23' .6699(5) .9097(3) .17583(10) .081(6) Uiso calc R 1 . H C24' .8135(5) .8460(3) .14426(10) .0665(10) Uani d . 1 . C C25' .8742(5) .7575(3) .13661(10) .0764(11) Uani d . 1 . C H25' .9438(5) .7521(3) .11867(10) .081(6) Uiso calc R 1 . H C26' .8317(4) .6751(3) .15570(10) .0675(10) Uani d . 1 . C H26' .8715(4) .6151(3) .15012(10) .081(6) Uiso calc R 1 . H C27' .8608(6) .9355(3) .12474(12) .117(2) Uani d . 1 . C H27' .9570(18) .9247(8) .1144(7) .150(8) Uiso calc R 1 . H H28' .869(4) .9884(6) .1414(2) .150(8) Uiso calc R 1 . H H29' .7864(19) .9506(13) .1060(6) .150(8) Uiso calc R 1 . 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 Fe1 .0557(3) .0611(3) .0497(3) -.0099(2) .0127(2) -.0069(2) Fe2 .0557(3) .0547(3) .0469(3) -.0103(2) .0080(2) -.0076(2) Fe1' .0423(3) .0404(3) .0503(3) -.0014(2) -.0015(2) .0036(2) Fe2' .0379(3) .0400(3) .0556(3) .0015(2) .0001(2) .0039(2) N1 .060(2) .059(2) .055(2) -.016(2) .0121(14) -.0106(14) N2 .081(2) .066(2) .081(2) -.024(2) .026(2) -.028(2) N1' .0436(15) .0353(14) .047(2) .0031(11) .0048(12) .0063(11) N2' .058(2) .043(2) .060(2) .0053(14) -.0093(13) .0031(14) C1A .066(3) .059(2) .070(2) -.010(2) .019(2) -.011(2) C1B .075(3) .128(4) .058(3) -.016(3) .014(2) -.010(3) C1C .061(2) .067(3) .076(3) -.001(2) .023(2) -.002(2) O1A .085(2) .083(2) .113(2) .010(2) .026(2) -.014(2) O1B .113(3) .250(5) .059(2) -.028(3) -.003(2) -.019(3) O1C .097(2) .070(2) .146(3) -.019(2) .042(2) .005(2) C2A .067(3) .072(3) .065(2) -.007(2) -.003(2) -.026(2) C2B .098(3) .071(3) .064(3) -.025(2) .018(2) -.015(2) C2C .056(2) .069(3) .059(2) -.006(2) .010(2) -.006(2) O2A .072(2) .124(3) .094(2) .006(2) -.016(2) -.030(2) O2B .203(4) .120(3) .076(2) -.065(3) .054(2) -.002(2) O2C .096(2) .070(2) .101(2) -.017(2) .020(2) -.036(2) C10 .073(3) .093(3) .059(3) -.034(2) .010(2) -.011(2) C11 .046(2) .096(3) .056(2) -.012(2) .003(2) -.005(2) C12 .052(3) .134(4) .087(3) -.017(3) .014(2) -.005(3) C13 .056(3) .147(5) .089(3) .021(3) .017(2) -.004(3) C14 .065(3) .105(4) .085(3) .025(3) .011(2) .009(3) C15 .059(3) .088(3) .074(3) .004(2) .007(2) .013(2) C16 .053(2) .073(3) .048(2) -.004(2) .004(2) -.001(2) C17 .104(4) .125(5) .172(6) .055(4) .034(4) .022(4) C20 .082(3) .116(4) .070(3) -.023(3) .016(2) -.016(3) C21 .070(3) .066(3) .086(3) .012(2) .024(2) .024(2) C22 .086(4) .106(4) .157(5) -.013(3) -.024(3) -.034(4) C23 .083(4) .091(4) .213(7) -.005(3) .003(4) -.057(4) C24 .078(3) .068(3) .088(3) -.007(2) .023(2) -.002(2) C25 .083(3) .074(3) .095(3) -.002(3) -.015(2) .002(2) C26 .088(3) .068(3) .102(3) -.019(2) .000(3) -.002(2) C27 .134(4) .069(3) .170(5) .011(3) .051(4) .005(3) C1A' .054(2) .055(2) .062(2) -.004(2) -.002(2) .001(2) C1B' .052(2) .081(3) .072(2) -.006(2) -.002(2) .022(2) C1C' .110(3) .050(2) .062(2) -.002(2) -.021(2) .000(2) O1A' .103(2) .103(2) .054(2) -.009(2) -.001(2) .013(2) O1B' .050(2) .176(4) .138(3) -.003(2) .010(2) .040(2) O1C' .245(5) .043(2) .102(2) .003(2) -.035(3) -.014(2) C2A' .048(2) .074(3) .077(3) .016(2) .010(2) .009(2) C2B' .058(2) .049(2) .092(3) .003(2) -.016(2) .008(2) C2C' .045(2) .051(2) .076(3) -.001(2) -.003(2) .004(2) O2A' .081(2) .157(3) .081(2) .028(2) .035(2) .010(2) O2B' .093(2) .071(2) .161(3) -.017(2) -.054(2) -.002(2) O2C' .074(2) .059(2) .128(2) .0218(15) -.013(2) .008(2) C10' .055(2) .043(2) .057(2) .004(2) .005(2) .000(2) C11' .048(2) .048(2) .048(2) -.001(2) .0037(15) .004(2) C12' .085(3) .061(2) .055(2) -.003(2) .003(2) .002(2) C13' .087(3) .091(3) .047(2) -.004(2) .000(2) .018(2) C14' .068(2) .060(2) .064(2) .001(2) .004(2) .018(2) C15' .053(2) .046(2) .064(2) -.002(2) .008(2) .007(2) C16' .043(2) .043(2) .051(2) -.0017(14) .0041(14) .008(2) C17' .120(4) .074(3) .092(3) .001(3) .000(3) .041(2) C20' .052(2) .060(2) .062(2) -.001(2) .003(2) .002(2) C21' .060(2) .049(2) .049(2) -.017(2) -.007(2) .009(2) C22' .077(3) .054(2) .072(3) -.006(2) .006(2) .009(2) C23' .101(3) .047(2) .071(3) -.001(2) -.005(2) .003(2) C24' .093(3) .047(2) .059(2) -.024(2) -.006(2) .009(2) C25' .080(3) .085(3) .064(3) -.015(2) .011(2) .006(2) C26' .078(3) .049(2) .075(3) .005(2) -.004(2) .001(2) C27' .187(5) .071(3) .093(3) -.059(3) .001(3) .024(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe1 Fe2 . 2.4224(10) yes Fe1 N1 . 1.963(3) yes Fe1 C16 . 1.979(4) yes Fe2 N1 . 1.952(3) yes Fe2 C16 . 2.160(3) yes Fe2 C11 . 2.372(4) yes Fe1 C1A . 1.823(4) yes Fe1 C1B . 1.761(5) yes Fe1 C1C . 1.766(4) yes Fe2 C2A . 1.751(4) yes Fe2 C2B . 1.793(4) yes Fe2 C2C . 1.793(4) yes N1 N2 . 1.468(4) yes N1 C10 . 1.448(4) yes N2 C20 . 1.206(5) yes C1A O1A . 1.124(4) no C1B O1B . 1.132(5) no C1C O1C . 1.126(4) no C2A O2A . 1.143(4) no C2B O2B . 1.125(4) no C2C O2C . 1.125(4) no C10 C11 . 1.495(5) yes C11 C12 . 1.399(5) no C11 C16 . 1.410(5) yes C12 C13 . 1.342(6) no C13 C14 . 1.393(6) no C14 C15 . 1.369(5) no C14 C17 . 1.507(6) no C15 C16 . 1.416(5) no C20 C21 . 1.466(6) yes C21 C22 . 1.365(6) no C21 C26 . 1.374(6) no C22 C23 . 1.346(7) no C23 C24 . 1.318(7) no C24 C25 . 1.338(5) no C24 C27 . 1.505(6) no C25 C26 . 1.377(6) no Fe1' Fe2' . 2.4176(9) yes Fe1' N1' . 1.965(2) yes Fe1' C16' . 1.991(3) yes Fe2' N1' . 1.952(2) yes Fe2' C16' . 2.165(3) yes Fe2' C11' . 2.388(3) yes Fe1' C1A' . 1.809(4) yes Fe1' C1B' . 1.759(4) yes Fe1' C1C' . 1.763(4) yes Fe2' C2A' . 1.746(4) yes Fe2' C2B' . 1.794(4) yes Fe2' C2C' . 1.786(4) yes N1' N2' . 1.409(3) yes N1' C10' . 1.466(4) yes N2' C20' . 1.229(4) yes C1A' O1A' . 1.126(4) no C1B' O1B' . 1.139(4) no C1C' O1C' . 1.130(4) no C2A' O2A' . 1.145(4) no C2B' O2B' . 1.126(4) no C2C' O2C' . 1.132(4) no C10' C11' . 1.502(4) yes C11' C12' . 1.393(4) no C11' C16' . 1.399(4) yes C12' C13' . 1.350(5) no C13' C14' . 1.395(5) no C14' C15' . 1.355(5) no C14' C17' . 1.511(5) no C15' C16' . 1.417(4) no C20' C21' . 1.478(4) yes C21' C22' . 1.359(5) no C21' C26' . 1.370(5) no C22' C23' . 1.361(5) no C23' C24' . 1.352(5) no C24' C25' . 1.373(5) no C24' C27' . 1.505(5) no C25' C26' . 1.404(5) no loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 4 3 1 1 -10 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C1B Fe1 C1C 98.0(2) no C1B Fe1 C1A 98.2(2) no C1C Fe1 C1A 92.3(2) no C1B Fe1 N1 102.4(2) no C1C Fe1 N1 157.32(14) no C1A Fe1 N1 94.54(15) no C1B Fe1 C16 92.3(2) no C1C Fe1 C16 91.6(2) no C1A Fe1 C16 168.2(2) no N1 Fe1 C16 77.89(14) yes C1B Fe1 Fe2 141.36(13) no C1C Fe1 Fe2 105.83(12) no C1A Fe1 Fe2 110.53(12) no N1 Fe1 Fe2 51.57(8) no C16 Fe1 Fe2 57.72(10) no C2A Fe2 C2C 91.1(2) no C2A Fe2 C2B 101.0(2) no C2C Fe2 C2B 94.7(2) no C2A Fe2 N1 94.50(14) no C2C Fe2 N1 163.23(14) no C2B Fe2 N1 99.66(14) no C2A Fe2 C16 129.3(2) no C2C Fe2 C16 90.3(2) no C2B Fe2 C16 129.3(2) no N1 Fe2 C16 73.92(13) yes C2A Fe2 C11 153.70(15) no C2C Fe2 C11 107.6(2) no C2B Fe2 C11 95.7(2) no N1 Fe2 C11 62.56(13) yes C16 Fe2 C11 35.87(12) no C2A Fe2 Fe1 82.86(12) no C2C Fe2 Fe1 113.38(11) no C2B Fe2 Fe1 151.62(12) no N1 Fe2 Fe1 51.97(8) no C16 Fe2 Fe1 50.77(9) no C11 Fe2 Fe1 72.93(9) no N2 N1 C10 120.8(3) yes N2 N1 Fe2 118.3(2) yes C10 N1 Fe2 101.8(2) yes N2 N1 Fe1 117.3(2) yes C10 N1 Fe1 112.9(2) yes Fe2 N1 Fe1 76.46(10) yes C20 N2 N1 118.9(4) yes O1A C1A Fe1 178.3(4) no O1B C1B Fe1 176.8(4) no O1C C1C Fe1 178.5(3) no O2A C2A Fe2 176.5(4) no O2B C2B Fe2 175.8(4) no O2C C2C Fe2 179.6(4) no N1 C10 C11 101.2(3) yes C12 C11 C16 120.2(4) no C12 C11 C10 124.8(4) no C16 C11 C10 114.5(3) yes C12 C11 Fe2 126.6(3) no C16 C11 Fe2 63.8(2) no C10 C11 Fe2 83.5(2) no C13 C12 C11 121.3(4) no C12 C13 C14 120.9(4) no C15 C14 C13 118.5(4) no C15 C14 C17 121.8(4) no C13 C14 C17 119.8(4) no C14 C15 C16 123.1(4) no C11 C16 C15 116.0(3) no C11 C16 Fe1 113.4(3) yes C15 C16 Fe1 130.4(3) no C11 C16 Fe2 80.3(2) yes C15 C16 Fe2 120.1(2) no Fe1 C16 Fe2 71.51(12) yes N2 C20 C21 119.2(5) yes C22 C21 C26 117.9(4) no C22 C21 C20 119.6(5) no C26 C21 C20 122.6(4) no C23 C22 C21 119.8(5) no C24 C23 C22 123.1(5) no C23 C24 C25 118.5(4) no C23 C24 C27 120.3(5) no C25 C24 C27 121.2(5) no C24 C25 C26 121.1(4) no C21 C26 C25 119.6(4) no C1B' Fe1' C1C' 96.9(2) no C1B' Fe1' C1A' 97.5(2) no C1C' Fe1' C1A' 93.3(2) no C1B' Fe1' N1' 104.27(15) no C1C' Fe1' N1' 156.63(15) no C1A' Fe1' N1' 93.57(13) no C1B' Fe1' C16' 94.90(15) no C1C' Fe1' C16' 90.81(15) no C1A' Fe1' C16' 166.35(14) no N1' Fe1' C16' 77.80(11) yes C1B' Fe1' Fe2' 144.52(13) no C1C' Fe1' Fe2' 105.03(13) no C1A' Fe1' Fe2' 108.49(11) no N1' Fe1' Fe2' 51.65(7) no C16' Fe1' Fe2' 57.86(9) no C2A' Fe2' C2C' 89.4(2) no C2A' Fe2' C2B' 100.5(2) no C2C' Fe2' C2B' 95.6(2) no C2A' Fe2' N1' 94.47(13) no C2C' Fe2' N1' 163.08(13) no C2B' Fe2' N1' 99.83(13) no C2A' Fe2' C16' 133.6(2) no C2C' Fe2' C16' 91.40(13) no C2B' Fe2' C16' 125.5(2) no N1' Fe2' C16' 74.02(10) yes C2A' Fe2' C11' 155.19(13) no C2C' Fe2' C11' 110.07(13) no C2B' Fe2' C11' 92.93(15) no N1' Fe2' C11' 62.49(10) yes C16' Fe2' C11' 35.35(10) no C2A' Fe2' Fe1' 85.98(12) no C2C' Fe2' Fe1' 111.92(11) no C2B' Fe2' Fe1' 151.85(11) no N1' Fe2' Fe1' 52.14(7) no C16' Fe2' Fe1' 51.13(8) no C11' Fe2' Fe1' 72.78(8) no N2' N1' C10' 120.0(2) yes N2' N1' Fe2' 117.3(2) yes C10' N1' Fe2' 102.2(2) yes N2' N1' Fe1' 118.8(2) yes C10' N1' Fe1' 113.0(2) yes Fe2' N1' Fe1' 76.21(8) yes C20' N2' N1' 119.4(3) yes O1A' C1A' Fe1' 178.0(3) no O1B' C1B' Fe1' 178.4(4) no O1C' C1C' Fe1' 177.6(3) no O2A' C2A' Fe2' 177.9(3) no O2B' C2B' Fe2' 176.2(4) no O2C' C2C' Fe2' 177.4(3) no N1' C10' C11' 100.5(2) yes C12' C11' C16' 121.1(3) no C12' C11' C10' 123.0(3) no C16' C11' C10' 115.5(3) yes C12' C11' Fe2' 127.0(2) no C16' C11' Fe2' 63.6(2) no C10' C11' Fe2' 83.7(2) no C13' C12' C11' 119.8(3) no C12' C13' C14' 121.6(3) no C15' C14' C13' 118.6(3) no C15' C14' C17' 121.2(4) no C13' C14' C17' 120.2(3) no C14' C15' C16' 122.6(3) no C11' C16' C15' 116.4(3) no C11' C16' Fe1' 113.4(2) yes C15' C16' Fe1' 130.1(2) no C11' C16' Fe2' 81.1(2) yes C15' C16' Fe2' 119.7(2) no Fe1' C16' Fe2' 71.01(10) yes N2' C20' C21' 120.8(3) yes C22' C21' C26' 119.3(3) no C22' C21' C20' 118.9(3) no C26' C21' C20' 121.8(3) no C21' C22' C23' 120.2(4) no C24' C23' C22' 122.8(4) no C23' C24' C25' 117.7(3) no C23' C24' C27' 121.1(4) no C25' C24' C27' 121.2(4) no C24' C25' C26' 120.4(4) no C21' C26' C25' 119.6(3) no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C26 H26 N2 . 0.930(6) 2.803(5) 2.558(5) 95.4(4) no C15 H15 O1C . 0.930(6) 3.475(5) 2.796(5) 130.7(4) no C12 H12 O2A 1_455 0.930(7) 3.586(6) 2.726(5) 154.2(5) no C13 H13 O1A' 1_455 0.930(7) 3.293(5) 2.606(5) 131.1(5) no C27 H27 O1A' 1_545 0.96(2) 3.360(6) 2.807(2) 117.5(11) no C26' H26' N2' . 0.930(5) 2.836(5) 2.574(5) 96.6(3) no C15' H15' O1C' . 0.930(5) 3.419(5) 2.734(5) 131.2(3) no C27' H28' O2B 1_665 0.960(9) 3.506(6) 2.81(2) 130.1(7) no _journal_paper_doi 10.1107/S0108270197015990