#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:38:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179149 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/10/4311030.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4311030
loop_
_publ_author_name
'Nathan A. Eckert'
'Jeremy M. Smith'
'Rene J. Lachicotte'
'Patrick L. Holland'
_publ_section_title
;
 Low-Coordinate Iron(II) Amido Complexes of β-Diketiminates: Synthesis,
 Structure, and Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3306
_journal_page_last               3321
_journal_paper_doi               10.1021/ic035483x
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C59 H91 Fe N4'
_chemical_formula_weight         912.21
_chemical_name_common            holne48
_chemical_name_systematic
;
 ?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.406(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7218(9)
_cell_length_b                   19.6354(13)
_cell_length_c                   22.6539(16)
_cell_measurement_reflns_used    12805
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.63
_cell_volume                     5565.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32765
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cluster
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.335
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         12805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0843P)²+0.6151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                9154
_reflns_number_total             12805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035483xsi20031224_095602_12.cif
_cod_data_source_block           L(tBu)Fe(NHdipp)(tBuPyr)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'na' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4311030
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.34994(2) 0.064134(15) 0.222032(13) 0.02526(10) Uani 1 1 d . . .
N11 N 0.28685(13) 0.02090(9) 0.29006(8) 0.0274(4) Uani 1 1 d . . .
N21 N 0.50079(13) 0.02899(8) 0.25032(8) 0.0250(4) Uani 1 1 d . . .
C11 C 0.28271(18) -0.08358(12) 0.36002(11) 0.0363(5) Uani 1 1 d . . .
C21 C 0.33515(16) -0.03294(11) 0.32039(10) 0.0279(4) Uani 1 1 d . . .
C31 C 0.43994(16) -0.05141(10) 0.31599(10) 0.0284(5) Uani 1 1 d . . .
H31A H 0.4595 -0.0938 0.3327 0.034 Uiso 1 1 calc R . .
C41 C 0.52253(16) -0.01966(10) 0.29161(9) 0.0252(4) Uani 1 1 d . . .
C51 C 0.63546(17) -0.04906(11) 0.31962(10) 0.0316(5) Uani 1 1 d . . .
C61 C 0.3571(2) -0.09603(16) 0.42129(12) 0.0536(7) Uani 1 1 d . . .
H61A H 0.3189 -0.1209 0.4472 0.080 Uiso 1 1 calc R . .
H61B H 0.3800 -0.0531 0.4394 0.080 Uiso 1 1 calc R . .
H61C H 0.4183 -0.1218 0.4152 0.080 Uiso 1 1 calc R . .
C71 C 0.1729(2) -0.06443(14) 0.37436(14) 0.0510(7) Uani 1 1 d . . .
H71A H 0.1232 -0.0575 0.3376 0.077 Uiso 1 1 calc R . .
H71B H 0.1792 -0.0233 0.3977 0.077 Uiso 1 1 calc R . .
H71C H 0.1478 -0.1006 0.3968 0.077 Uiso 1 1 calc R . .
C81 C 0.2686(2) -0.15104(13) 0.32554(14) 0.0518(7) Uani 1 1 d . . .
H81A H 0.2231 -0.1441 0.2873 0.078 Uiso 1 1 calc R . .
H81B H 0.2368 -0.1840 0.3482 0.078 Uiso 1 1 calc R . .
H81C H 0.3371 -0.1672 0.3195 0.078 Uiso 1 1 calc R . .
C91 C 0.6376(2) -0.12547(13) 0.30498(14) 0.0486(7) Uani 1 1 d . . .
H91A H 0.7073 -0.1435 0.3203 0.073 Uiso 1 1 calc R . .
H91B H 0.6214 -0.1317 0.2623 0.073 Uiso 1 1 calc R . .
H91C H 0.5854 -0.1489 0.3232 0.073 Uiso 1 1 calc R . .
C101 C 0.73463(17) -0.01717(13) 0.30063(12) 0.0399(6) Uani 1 1 d . . .
H10A H 0.7979 -0.0383 0.3225 0.060 Uiso 1 1 calc R . .
H10B H 0.7364 0.0308 0.3091 0.060 Uiso 1 1 calc R . .
H10C H 0.7315 -0.0241 0.2584 0.060 Uiso 1 1 calc R . .
C111 C 0.6512(2) -0.04059(16) 0.38814(11) 0.0509(7) Uani 1 1 d . . .
H11A H 0.7208 -0.0570 0.4061 0.076 Uiso 1 1 calc R . .
H11B H 0.5976 -0.0662 0.4033 0.076 Uiso 1 1 calc R . .
H11C H 0.6451 0.0067 0.3978 0.076 Uiso 1 1 calc R . .
C12 C 0.19803(18) 0.05640(11) 0.30809(10) 0.0328(5) Uani 1 1 d . . .
C22 C 0.09312(18) 0.05001(12) 0.27427(12) 0.0370(5) Uani 1 1 d . . .
C32 C 0.0106(2) 0.08599(14) 0.29371(14) 0.0483(7) Uani 1 1 d . . .
H32A H -0.0589 0.0813 0.2727 0.058 Uiso 1 1 calc R . .
C42 C 0.0297(2) 0.12786(16) 0.34280(15) 0.0588(8) Uani 1 1 d . . .
H42A H -0.0266 0.1508 0.3551 0.071 Uiso 1 1 calc R . .
C52 C 0.1327(2) 0.13594(15) 0.37407(13) 0.0544(7) Uani 1 1 d . . .
H52A H 0.1451 0.1654 0.4068 0.065 Uiso 1 1 calc R . .
C62 C 0.2189(2) 0.10081(13) 0.35760(11) 0.0408(6) Uani 1 1 d . . .
C72 C 0.06641(18) 0.00676(12) 0.21850(12) 0.0413(6) Uani 1 1 d . . .
H72A H 0.1324 -0.0152 0.2118 0.050 Uiso 1 1 calc R . .
C82 C -0.0159(2) -0.04934(17) 0.22311(17) 0.0680(9) Uani 1 1 d . . .
H82A H 0.0097 -0.0776 0.2572 0.102 Uiso 1 1 calc R . .
H82B H -0.0264 -0.0765 0.1873 0.102 Uiso 1 1 calc R . .
H82C H -0.0825 -0.0289 0.2277 0.102 Uiso 1 1 calc R . .
C92 C 0.0244(2) 0.05108(15) 0.16375(13) 0.0519(7) Uani 1 1 d . . .
H92A H 0.0762 0.0855 0.1597 0.078 Uiso 1 1 calc R . .
H92B H -0.0413 0.0723 0.1689 0.078 Uiso 1 1 calc R . .
H92C H 0.0121 0.0232 0.1284 0.078 Uiso 1 1 calc R . .
C102 C 0.3306(2) 0.11240(14) 0.39344(12) 0.0480(6) Uani 1 1 d . . .
H10D H 0.3799 0.0821 0.3775 0.058 Uiso 1 1 calc R . .
C112 C 0.3376(3) 0.09619(18) 0.46018(13) 0.0687(9) Uani 1 1 d . . .
H11D H 0.3116 0.0509 0.4645 0.103 Uiso 1 1 calc R . .
H11E H 0.2949 0.1282 0.4776 0.103 Uiso 1 1 calc R . .
H11F H 0.4106 0.0994 0.4803 0.103 Uiso 1 1 calc R . .
C122 C 0.3661(3) 0.18571(17) 0.38621(15) 0.0632(8) Uani 1 1 d . . .
H12A H 0.3630 0.1954 0.3444 0.095 Uiso 1 1 calc R . .
H12B H 0.4380 0.1916 0.4074 0.095 Uiso 1 1 calc R . .
H12C H 0.3195 0.2162 0.4023 0.095 Uiso 1 1 calc R . .
C13 C 0.57934(16) 0.06273(11) 0.22201(10) 0.0286(4) Uani 1 1 d . . .
C23 C 0.61819(17) 0.12742(11) 0.24306(11) 0.0341(5) Uani 1 1 d . . .
C33 C 0.69400(19) 0.15889(13) 0.21442(13) 0.0458(6) Uani 1 1 d . . .
H33A H 0.7218 0.2009 0.2284 0.055 Uiso 1 1 calc R . .
C43 C 0.7285(2) 0.12972(15) 0.16641(14) 0.0519(7) Uani 1 1 d . . .
H43A H 0.7797 0.1514 0.1486 0.062 Uiso 1 1 calc R . .
C53 C 0.6868(2) 0.06795(14) 0.14463(13) 0.0467(6) Uani 1 1 d . . .
H53A H 0.7088 0.0492 0.1112 0.056 Uiso 1 1 calc R . .
C63 C 0.61195(17) 0.03277(12) 0.17157(10) 0.0339(5) Uani 1 1 d . . .
C73 C 0.5830(2) 0.16261(12) 0.29598(12) 0.0418(6) Uani 1 1 d . . .
H73A H 0.5267 0.1349 0.3083 0.050 Uiso 1 1 calc R . .
C83 C 0.5365(2) 0.23335(13) 0.27888(14) 0.0533(7) Uani 1 1 d . . .
H83A H 0.4735 0.2290 0.2486 0.080 Uiso 1 1 calc R . .
H83B H 0.5885 0.2604 0.2637 0.080 Uiso 1 1 calc R . .
H83C H 0.5183 0.2550 0.3137 0.080 Uiso 1 1 calc R . .
C93 C 0.6745(3) 0.16877(18) 0.34967(15) 0.0780(11) Uani 1 1 d . . .
H93A H 0.6987 0.1241 0.3630 0.117 Uiso 1 1 calc R . .
H93B H 0.6498 0.1924 0.3817 0.117 Uiso 1 1 calc R . .
H93C H 0.7324 0.1936 0.3380 0.117 Uiso 1 1 calc R . .
C103 C 0.5708(2) -0.03605(13) 0.14566(11) 0.0389(5) Uani 1 1 d . . .
H10E H 0.5266 -0.0559 0.1725 0.047 Uiso 1 1 calc R . .
C113 C 0.5009(2) -0.02726(16) 0.08372(12) 0.0517(7) Uani 1 1 d . . .
H11G H 0.4433 0.0035 0.0866 0.078 Uiso 1 1 calc R . .
H11H H 0.4723 -0.0706 0.0693 0.078 Uiso 1 1 calc R . .
H11I H 0.5432 -0.0091 0.0564 0.078 Uiso 1 1 calc R . .
C123 C 0.6613(2) -0.08649(16) 0.14067(13) 0.0565(8) Uani 1 1 d . . .
H12D H 0.7074 -0.0908 0.1790 0.085 Uiso 1 1 calc R . .
H12E H 0.7017 -0.0700 0.1117 0.085 Uiso 1 1 calc R . .
H12F H 0.6313 -0.1302 0.1282 0.085 Uiso 1 1 calc R . .
N14 N 0.28413(15) 0.15253(9) 0.20077(9) 0.0339(4) Uani 1 1 d . . .
H14A H 0.2815 0.1731 0.2340 0.041 Uiso 1 1 calc R . .
C14 C 0.23963(17) 0.19670(11) 0.15513(11) 0.0325(5) Uani 1 1 d . . .
C24 C 0.28242(19) 0.20378(11) 0.10180(11) 0.0368(5) Uani 1 1 d . . .
C34 C 0.2350(2) 0.24946(13) 0.05771(12) 0.0476(7) Uani 1 1 d . . .
H34A H 0.2635 0.2534 0.0228 0.057 Uiso 1 1 calc R . .
C44 C 0.1485(2) 0.28873(14) 0.06356(14) 0.0545(7) Uani 1 1 d . . .
H44A H 0.1195 0.3193 0.0337 0.065 Uiso 1 1 calc R . .
C54 C 0.10556(19) 0.28170(12) 0.11498(13) 0.0463(7) Uani 1 1 d . . .
H54A H 0.0462 0.3077 0.1191 0.056 Uiso 1 1 calc R . .
C64 C 0.14776(18) 0.23705(11) 0.16107(12) 0.0363(5) Uani 1 1 d . . .
C74 C 0.3848(2) 0.16850(13) 0.09294(12) 0.0456(6) Uani 1 1 d . . .
H74A H 0.3999 0.1315 0.1223 0.055 Uiso 1 1 calc R . .
C84 C 0.4779(2) 0.21840(17) 0.10386(16) 0.0666(9) Uani 1 1 d . . .
H84A H 0.4884 0.2341 0.1446 0.100 Uiso 1 1 calc R . .
H84B H 0.4623 0.2565 0.0771 0.100 Uiso 1 1 calc R . .
H84C H 0.5415 0.1961 0.0967 0.100 Uiso 1 1 calc R . .
C94 C 0.3780(3) 0.13812(17) 0.02961(14) 0.0751(10) Uani 1 1 d . . .
H94A H 0.3177 0.1080 0.0211 0.113 Uiso 1 1 calc R . .
H94B H 0.4423 0.1132 0.0277 0.113 Uiso 1 1 calc R . .
H94C H 0.3699 0.1742 0.0006 0.113 Uiso 1 1 calc R . .
C104 C 0.10119(18) 0.23364(12) 0.21799(13) 0.0429(6) Uani 1 1 d . . .
H10F H 0.1103 0.1869 0.2333 0.052 Uiso 1 1 calc R . .
C114 C 0.1619(2) 0.28085(14) 0.26634(13) 0.0502(7) Uani 1 1 d . . .
H11J H 0.2367 0.2703 0.2726 0.075 Uiso 1 1 calc R . .
H11K H 0.1357 0.2745 0.3031 0.075 Uiso 1 1 calc R . .
H11L H 0.1512 0.3273 0.2535 0.075 Uiso 1 1 calc R . .
C124 C -0.0183(2) 0.25033(16) 0.20845(18) 0.0679(9) Uani 1 1 d . . .
H12G H -0.0565 0.2211 0.1780 0.102 Uiso 1 1 calc R . .
H12H H -0.0293 0.2970 0.1961 0.102 Uiso 1 1 calc R . .
H12I H -0.0441 0.2434 0.2453 0.102 Uiso 1 1 calc R . .
N15 N 0.28870(14) -0.00558(9) 0.15236(8) 0.0316(4) Uani 1 1 d . . .
C15 C 0.29887(19) -0.07284(12) 0.16307(11) 0.0373(5) Uani 1 1 d . . .
H15A H 0.3433 -0.0872 0.1980 0.045 Uiso 1 1 calc R . .
C25 C 0.2468(2) -0.12133(13) 0.12482(12) 0.0506(7) Uani 1 1 d . . .
H25A H 0.2563 -0.1672 0.1345 0.061 Uiso 1 1 calc R . .
C35 C 0.1795(3) -0.10242(14) 0.07144(13) 0.0591(8) Uani 1 1 d . . .
C45 C 0.1740(2) -0.03308(14) 0.05997(12) 0.0513(7) Uani 1 1 d . . .
H45A H 0.1337 -0.0173 0.0242 0.062 Uiso 1 1 calc R . .
C55 C 0.22713(19) 0.01280(12) 0.10048(11) 0.0385(5) Uani 1 1 d . . .
H55A H 0.2200 0.0590 0.0914 0.046 Uiso 1 1 calc R . .
C65 C 0.1162(4) -0.15533(17) 0.03038(17) 0.0945(15) Uani 1 1 d . . .
C75 C 0.0622(4) -0.2034(2) 0.0664(2) 0.138(2) Uani 1 1 d . . .
H75A H 0.0095 -0.1792 0.0837 0.207 Uiso 1 1 calc R . .
H75B H 0.1143 -0.2229 0.0979 0.207 Uiso 1 1 calc R . .
H75C H 0.0281 -0.2390 0.0409 0.207 Uiso 1 1 calc R . .
C85 C 0.1986(6) -0.1976(3) 0.0025(2) 0.171(3) Uani 1 1 d . . .
H85A H 0.2376 -0.1678 -0.0194 0.257 Uiso 1 1 calc R . .
H85B H 0.1617 -0.2312 -0.0242 0.257 Uiso 1 1 calc R . .
H85C H 0.2475 -0.2197 0.0339 0.257 Uiso 1 1 calc R . .
C95 C 0.0377(7) -0.1233(3) -0.0185(3) 0.268(6) Uani 1 1 d . . .
H95A H -0.0130 -0.0972 -0.0014 0.403 Uiso 1 1 calc R . .
H95B H 0.0009 -0.1582 -0.0439 0.403 Uiso 1 1 calc R . .
H95C H 0.0746 -0.0939 -0.0418 0.403 Uiso 1 1 calc R . .
C1S C 0.9982(4) 0.4638(2) 0.0022(3) 0.1242(18) Uiso 1 1 d . . .
H1SA H 1.0066 0.4500 0.0439 0.149 Uiso 1 1 calc R . .
H1SB H 1.0553 0.4435 -0.0150 0.149 Uiso 1 1 calc R . .
C2S C 0.8959(5) 0.4421(3) -0.0303(3) 0.133(2) Uiso 1 1 d . . .
H2SA H 0.8388 0.4638 -0.0141 0.160 Uiso 1 1 calc R . .
H2SC H 0.8886 0.4543 -0.0723 0.160 Uiso 1 1 calc R . .
C3S C 0.8915(5) 0.3808(4) -0.0249(3) 0.176(3) Uiso 1 1 d . . .
H3SA H 0.8238 0.3646 -0.0459 0.263 Uiso 1 1 calc R . .
H3SB H 0.8993 0.3694 0.0168 0.263 Uiso 1 1 calc R . .
H3SC H 0.9480 0.3600 -0.0414 0.263 Uiso 1 1 calc R . .
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle_publ_flag
N14 Fe1 N21 136.03(7) . . ?
N14 Fe1 N11 110.25(7) . . ?
N21 Fe1 N11 95.63(7) . . ?
N14 Fe1 N15 107.83(8) . . ?
N21 Fe1 N15 102.35(7) . . ?
N11 Fe1 N15 98.68(7) . . ?
C21 N11 C12 122.77(18) . . ?
C21 N11 Fe1 120.33(13) . . ?
C12 N11 Fe1 116.42(13) . . ?
C41 N21 C13 124.72(17) . . ?
C41 N21 Fe1 122.03(14) . . ?
C13 N21 Fe1 113.24(13) . . ?
C81 C11 C71 107.0(2) . . ?
C81 C11 C61 108.4(2) . . ?
C71 C11 C61 106.3(2) . . ?
C81 C11 C21 106.2(2) . . ?
C71 C11 C21 117.59(19) . . ?
C61 C11 C21 111.02(19) . . ?
N11 C21 C31 121.23(19) . . ?
N11 C21 C11 126.01(18) . . ?
C31 C21 C11 112.65(18) . . ?
C21 C31 C41 134.06(19) . . ?
N21 C41 C31 121.02(18) . . ?
N21 C41 C51 127.32(18) . . ?
C31 C41 C51 111.66(18) . . ?
C101 C51 C91 106.83(19) . . ?
C101 C51 C111 105.9(2) . . ?
C91 C51 C111 108.6(2) . . ?
C101 C51 C41 118.27(18) . . ?
C91 C51 C41 108.77(18) . . ?
C111 C51 C41 108.10(19) . . ?
C62 C12 C22 120.5(2) . . ?
C62 C12 N11 118.6(2) . . ?
C22 C12 N11 120.7(2) . . ?
C32 C22 C12 118.1(2) . . ?
C32 C22 C72 118.6(2) . . ?
C12 C22 C72 123.3(2) . . ?
C42 C32 C22 121.7(3) . . ?
C32 C42 C52 119.9(2) . . ?
C42 C52 C62 121.5(3) . . ?
C52 C62 C12 118.2(2) . . ?
C52 C62 C102 119.0(2) . . ?
C12 C62 C102 122.8(2) . . ?
C22 C72 C92 110.6(2) . . ?
C22 C72 C82 113.5(2) . . ?
C92 C72 C82 108.7(2) . . ?
C62 C102 C122 110.5(2) . . ?
C62 C102 C112 112.2(2) . . ?
C122 C102 C112 109.6(2) . . ?
C63 C13 C23 120.7(2) . . ?
C63 C13 N21 119.79(19) . . ?
C23 C13 N21 119.4(2) . . ?
C33 C23 C13 117.9(2) . . ?
C33 C23 C73 119.4(2) . . ?
C13 C23 C73 122.7(2) . . ?
C43 C33 C23 122.0(2) . . ?
C33 C43 C53 119.6(2) . . ?
C43 C53 C63 121.7(3) . . ?
C53 C63 C13 118.0(2) . . ?
C53 C63 C103 118.8(2) . . ?
C13 C63 C103 123.3(2) . . ?
C23 C73 C93 111.9(2) . . ?
C23 C73 C83 111.6(2) . . ?
C93 C73 C83 109.5(2) . . ?
C63 C103 C113 110.8(2) . . ?
C63 C103 C123 112.8(2) . . ?
C113 C103 C123 108.9(2) . . ?
C14 N14 Fe1 147.01(16) . . ?
N14 C14 C24 121.8(2) . . ?
N14 C14 C64 120.2(2) . . ?
C24 C14 C64 118.0(2) . . ?
C34 C24 C14 119.3(2) . . ?
C34 C24 C74 117.9(2) . . ?
C14 C24 C74 122.5(2) . . ?
C44 C34 C24 122.9(3) . . ?
C34 C44 C54 118.2(2) . . ?
C44 C54 C64 122.5(2) . . ?
C54 C64 C14 119.1(2) . . ?
C54 C64 C104 120.6(2) . . ?
C14 C64 C104 120.3(2) . . ?
C24 C74 C84 110.2(2) . . ?
C24 C74 C94 113.2(2) . . ?
C84 C74 C94 108.2(3) . . ?
C64 C104 C124 113.7(2) . . ?
C64 C104 C114 111.0(2) . . ?
C124 C104 C114 109.3(2) . . ?
C55 N15 C15 116.4(2) . . ?
C55 N15 Fe1 123.75(15) . . ?
C15 N15 Fe1 119.18(15) . . ?
N15 C15 C25 123.2(2) . . ?
C15 C25 C35 120.7(2) . . ?
C45 C35 C25 115.1(2) . . ?
C45 C35 C65 123.5(2) . . ?
C25 C35 C65 121.3(3) . . ?
C55 C45 C35 121.1(2) . . ?
N15 C55 C45 123.3(2) . . ?
C95 C65 C75 111.1(5) . . ?
C95 C65 C35 112.1(3) . . ?
C75 C65 C35 110.0(3) . . ?
C95 C65 C85 109.5(5) . . ?
C75 C65 C85 107.1(4) . . ?
C35 C65 C85 106.9(4) . . ?
C1S C1S C2S 107.3(6) 3_765 . ?
C3S C2S C1S 107.2(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N14 1.9494(18) . ?
Fe1 N21 2.0312(17) . ?
Fe1 N11 2.0461(18) . ?
Fe1 N15 2.1278(19) . ?
N11 C21 1.347(3) . ?
N11 C12 1.448(3) . ?
N21 C41 1.331(3) . ?
N21 C13 1.442(3) . ?
C11 C81 1.532(4) . ?
C11 C71 1.537(3) . ?
C11 C61 1.551(4) . ?
C11 C21 1.567(3) . ?
C21 C31 1.402(3) . ?
C31 C41 1.417(3) . ?
C41 C51 1.572(3) . ?
C51 C101 1.538(3) . ?
C51 C91 1.538(3) . ?
C51 C111 1.538(3) . ?
C12 C62 1.408(3) . ?
C12 C22 1.419(3) . ?
C22 C32 1.400(3) . ?
C22 C72 1.509(4) . ?
C32 C42 1.369(4) . ?
C42 C52 1.381(4) . ?
C52 C62 1.402(3) . ?
C62 C102 1.521(4) . ?
C72 C92 1.530(4) . ?
C72 C82 1.537(4) . ?
C102 C122 1.526(4) . ?
C102 C112 1.532(4) . ?
C13 C63 1.413(3) . ?
C13 C23 1.414(3) . ?
C23 C33 1.400(3) . ?
C23 C73 1.520(4) . ?
C33 C43 1.370(4) . ?
C43 C53 1.379(4) . ?
C53 C63 1.402(3) . ?
C63 C103 1.528(3) . ?
C73 C93 1.529(4) . ?
C73 C83 1.532(4) . ?
C103 C113 1.529(3) . ?
C103 C123 1.539(3) . ?
N14 C14 1.389(3) . ?
C14 C24 1.419(3) . ?
C14 C64 1.438(3) . ?
C24 C34 1.396(3) . ?
C24 C74 1.521(3) . ?
C34 C44 1.370(4) . ?
C44 C54 1.380(4) . ?
C54 C64 1.394(3) . ?
C64 C104 1.515(4) . ?
C74 C84 1.522(4) . ?
C74 C94 1.542(4) . ?
C104 C124 1.532(3) . ?
C104 C114 1.533(4) . ?
N15 C55 1.339(3) . ?
N15 C15 1.345(3) . ?
C15 C25 1.374(3) . ?
C25 C35 1.400(4) . ?
C35 C45 1.385(4) . ?
C35 C65 1.524(4) . ?
C45 C55 1.374(3) . ?
C65 C95 1.490(5) . ?
C65 C75 1.494(6) . ?
C65 C85 1.558(8) . ?
C1S C1S 1.427(9) 3_765 ?
C1S C2S 1.439(7) . ?
C2S C3S 1.211(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N14 Fe1 N11 C21 -166.07(16) . . . . ?
N21 Fe1 N11 C21 -22.25(17) . . . . ?
N15 Fe1 N11 C21 81.20(17) . . . . ?
N14 Fe1 N11 C12 6.19(17) . . . . ?
N21 Fe1 N11 C12 150.02(15) . . . . ?
N15 Fe1 N11 C12 -106.54(16) . . . . ?
N14 Fe1 N21 C41 140.89(16) . . . . ?
N11 Fe1 N21 C41 13.79(17) . . . . ?
N15 Fe1 N21 C41 -86.39(17) . . . . ?
N14 Fe1 N21 C13 -38.15(19) . . . . ?
N11 Fe1 N21 C13 -165.25(14) . . . . ?
N15 Fe1 N21 C13 94.57(15) . . . . ?
C12 N11 C21 C31 -157.5(2) . . . . ?
Fe1 N11 C21 C31 14.3(3) . . . . ?
C12 N11 C21 C11 26.4(3) . . . . ?
Fe1 N11 C21 C11 -161.81(17) . . . . ?
C81 C11 C21 N11 109.1(2) . . . . ?
C71 C11 C21 N11 -10.6(4) . . . . ?
C61 C11 C21 N11 -133.2(2) . . . . ?
C81 C11 C21 C31 -67.3(2) . . . . ?
C71 C11 C21 C31 173.0(2) . . . . ?
C61 C11 C21 C31 50.4(3) . . . . ?
N11 C21 C31 C41 11.3(4) . . . . ?
C11 C21 C31 C41 -172.2(2) . . . . ?
C13 N21 C41 C31 -178.31(19) . . . . ?
Fe1 N21 C41 C31 2.8(3) . . . . ?
C13 N21 C41 C51 2.0(3) . . . . ?
Fe1 N21 C41 C51 -176.93(16) . . . . ?
C21 C31 C41 N21 -21.4(4) . . . . ?
C21 C31 C41 C51 158.4(2) . . . . ?
N21 C41 C51 C101 3.2(3) . . . . ?
C31 C41 C51 C101 -176.6(2) . . . . ?
N21 C41 C51 C91 -118.8(2) . . . . ?
C31 C41 C51 C91 61.4(2) . . . . ?
N21 C41 C51 C111 123.4(2) . . . . ?
C31 C41 C51 C111 -56.3(2) . . . . ?
C21 N11 C12 C62 75.7(3) . . . . ?
Fe1 N11 C12 C62 -96.4(2) . . . . ?
C21 N11 C12 C22 -108.3(2) . . . . ?
Fe1 N11 C12 C22 79.6(2) . . . . ?
C62 C12 C22 C32 -3.6(3) . . . . ?
N11 C12 C22 C32 -179.5(2) . . . . ?
C62 C12 C22 C72 176.1(2) . . . . ?
N11 C12 C22 C72 0.2(3) . . . . ?
C12 C22 C32 C42 1.8(4) . . . . ?
C72 C22 C32 C42 -177.9(3) . . . . ?
C22 C32 C42 C52 0.7(4) . . . . ?
C32 C42 C52 C62 -1.6(5) . . . . ?
C42 C52 C62 C12 -0.2(4) . . . . ?
C42 C52 C62 C102 179.4(3) . . . . ?
C22 C12 C62 C52 2.8(4) . . . . ?
N11 C12 C62 C52 178.8(2) . . . . ?
C22 C12 C62 C102 -176.8(2) . . . . ?
N11 C12 C62 C102 -0.8(3) . . . . ?
C32 C22 C72 C92 63.1(3) . . . . ?
C12 C22 C72 C92 -116.6(2) . . . . ?
C32 C22 C72 C82 -59.4(3) . . . . ?
C12 C22 C72 C82 120.9(3) . . . . ?
C52 C62 C102 C122 -65.2(3) . . . . ?
C12 C62 C102 C122 114.5(3) . . . . ?
C52 C62 C102 C112 57.5(3) . . . . ?
C12 C62 C102 C112 -122.8(3) . . . . ?
C41 N21 C13 C63 84.6(3) . . . . ?
Fe1 N21 C13 C63 -96.40(19) . . . . ?
C41 N21 C13 C23 -99.1(2) . . . . ?
Fe1 N21 C13 C23 80.0(2) . . . . ?
C63 C13 C23 C33 -3.4(3) . . . . ?
N21 C13 C23 C33 -179.7(2) . . . . ?
C63 C13 C23 C73 178.2(2) . . . . ?
N21 C13 C23 C73 1.8(3) . . . . ?
C13 C23 C33 C43 1.7(4) . . . . ?
C73 C23 C33 C43 -179.8(2) . . . . ?
C23 C33 C43 C53 1.0(4) . . . . ?
C33 C43 C53 C63 -2.1(4) . . . . ?
C43 C53 C63 C13 0.4(4) . . . . ?
C43 C53 C63 C103 -178.9(2) . . . . ?
C23 C13 C63 C53 2.4(3) . . . . ?
N21 C13 C63 C53 178.67(19) . . . . ?
C23 C13 C63 C103 -178.4(2) . . . . ?
N21 C13 C63 C103 -2.1(3) . . . . ?
C33 C23 C73 C93 -65.2(3) . . . . ?
C13 C23 C73 C93 113.2(3) . . . . ?
C33 C23 C73 C83 57.8(3) . . . . ?
C13 C23 C73 C83 -123.8(2) . . . . ?
C53 C63 C103 C113 -68.7(3) . . . . ?
C13 C63 C103 C113 112.1(2) . . . . ?
C53 C63 C103 C123 53.7(3) . . . . ?
C13 C63 C103 C123 -125.5(2) . . . . ?
N21 Fe1 N14 C14 101.9(3) . . . . ?
N11 Fe1 N14 C14 -135.9(3) . . . . ?
N15 Fe1 N14 C14 -29.2(3) . . . . ?
Fe1 N14 C14 C24 -39.2(4) . . . . ?
Fe1 N14 C14 C64 141.0(2) . . . . ?
N14 C14 C24 C34 -179.4(2) . . . . ?
C64 C14 C24 C34 0.5(3) . . . . ?
N14 C14 C24 C74 -5.4(3) . . . . ?
C64 C14 C24 C74 174.5(2) . . . . ?
C14 C24 C34 C44 0.5(4) . . . . ?
C74 C24 C34 C44 -173.8(3) . . . . ?
C24 C34 C44 C54 -1.1(4) . . . . ?
C34 C44 C54 C64 0.9(4) . . . . ?
C44 C54 C64 C14 0.1(4) . . . . ?
C44 C54 C64 C104 177.0(2) . . . . ?
N14 C14 C64 C54 179.1(2) . . . . ?
C24 C14 C64 C54 -0.8(3) . . . . ?
N14 C14 C64 C104 2.2(3) . . . . ?
C24 C14 C64 C104 -177.7(2) . . . . ?
C34 C24 C74 C84 73.5(3) . . . . ?
C14 C24 C74 C84 -100.6(3) . . . . ?
C34 C24 C74 C94 -47.8(3) . . . . ?
C14 C24 C74 C94 138.1(2) . . . . ?
C54 C64 C104 C124 30.1(3) . . . . ?
C14 C64 C104 C124 -153.0(2) . . . . ?
C54 C64 C104 C114 -93.5(3) . . . . ?
C14 C64 C104 C114 83.3(3) . . . . ?
N14 Fe1 N15 C55 7.9(2) . . . . ?
N21 Fe1 N15 C55 -139.69(18) . . . . ?
N11 Fe1 N15 C55 122.55(19) . . . . ?
N14 Fe1 N15 C15 -162.52(17) . . . . ?
N21 Fe1 N15 C15 49.88(18) . . . . ?
N11 Fe1 N15 C15 -47.88(18) . . . . ?
C55 N15 C15 C25 -2.4(4) . . . . ?
Fe1 N15 C15 C25 168.7(2) . . . . ?
N15 C15 C25 C35 0.4(4) . . . . ?
C15 C25 C35 C45 2.5(5) . . . . ?
C15 C25 C35 C65 -176.4(4) . . . . ?
C25 C35 C45 C55 -3.4(5) . . . . ?
C65 C35 C45 C55 175.5(4) . . . . ?
C15 N15 C55 C45 1.5(4) . . . . ?
Fe1 N15 C55 C45 -169.2(2) . . . . ?
C35 C45 C55 N15 1.5(5) . . . . ?
C45 C35 C65 C95 -7.7(7) . . . . ?
C25 C35 C65 C95 171.1(6) . . . . ?
C45 C35 C65 C75 -131.8(4) . . . . ?
C25 C35 C65 C75 47.0(6) . . . . ?
C45 C35 C65 C85 112.2(4) . . . . ?
C25 C35 C65 C85 -69.0(5) . . . . ?
C1S C1S C2S C3S -177.8(7) 3_765 . . . ?
