#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:17:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179239 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/59/4315983.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_4315983
loop_
_publ_author_name
'Ryan E. Cowley'
'Nathan J. DeYonker'
'Nathan A. Eckert'
'Thomas R. Cundari'
'Serena DeBeer'
'Eckhard Bill'
'Xavier Ottenwaelder'
'Christine Flaschenriem'
'Patrick L. Holland'
_publ_section_title
;
 Three-Coordinate Terminal Imidoiron(III) Complexes: Structure,
 Spectroscopy, and Mechanism of Formation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6172
_journal_page_last               6187
_journal_paper_doi               10.1021/ic100846b
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C80 H121 Fe2 N7, 2(C5 H12)'
_chemical_formula_sum            'C90 H145 Fe2 N7'
_chemical_formula_weight         1436.83
_chemical_name_common            holrc23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.791(4)
_cell_angle_beta                 102.722(4)
_cell_angle_gamma                93.567(4)
_cell_formula_units_Z            2
_cell_length_a                   13.282(3)
_cell_length_b                   15.629(3)
_cell_length_c                   21.057(4)
_cell_measurement_reflns_used    8140
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.24
_cell_volume                     4234.3(15)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, ω scans per φ'
_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  0.1404
_diffrn_reflns_av_sigmaI/netI    0.1526
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44611
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.9695
_exptl_absorpt_correction_T_min  0.8988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.311
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         14949
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1554
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1210P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2449
_reflns_number_gt                8511
_reflns_number_total             14949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100846b_si_001_3.cif
_cod_data_source_block           holrc23
_cod_original_cell_volume        4234.4(15)
_cod_database_code               4315983
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.08352(6) 0.05452(5) 0.25379(4) 0.0233(2) Uani 1 1 d . . .
Fe2 Fe 0.11968(6) 0.30818(5) 0.26567(4) 0.0227(2) Uani 1 1 d . . .
N11 N -0.0485(3) -0.0152(3) 0.2494(2) 0.0218(10) Uani 1 1 d . . .
N21 N 0.1684(3) -0.0448(3) 0.2378(2) 0.0234(11) Uani 1 1 d . . .
C11 C -0.1804(4) -0.1341(4) 0.1810(3) 0.0289(14) Uani 1 1 d . . .
C21 C -0.0687(4) -0.0905(3) 0.2109(3) 0.0219(12) Uani 1 1 d . . .
C31 C 0.0091(4) -0.1317(3) 0.1892(3) 0.0252(13) Uani 1 1 d . . .
H31A H -0.0158 -0.1771 0.1554 0.030 Uiso 1 1 calc R . .
C41 C 0.1202(4) -0.1187(3) 0.2083(3) 0.0248(13) Uani 1 1 d . . .
C51 C 0.1713(4) -0.2025(4) 0.1913(3) 0.0292(14) Uani 1 1 d . . .
C61 C -0.2649(4) -0.1161(4) 0.2197(3) 0.0330(15) Uani 1 1 d . . .
H61A H -0.3313 -0.1456 0.1957 0.050 Uiso 1 1 calc R . .
H61B H -0.2713 -0.0539 0.2251 0.050 Uiso 1 1 calc R . .
H61C H -0.2453 -0.1374 0.2629 0.050 Uiso 1 1 calc R . .
C71 C -0.2138(4) -0.0987(4) 0.1145(3) 0.0339(15) Uani 1 1 d . . .
H71A H -0.2831 -0.1246 0.0924 0.051 Uiso 1 1 calc R . .
H71B H -0.1646 -0.1128 0.0875 0.051 Uiso 1 1 calc R . .
H71C H -0.2152 -0.0360 0.1211 0.051 Uiso 1 1 calc R . .
C81 C -0.1835(5) -0.2321(4) 0.1702(3) 0.0340(15) Uani 1 1 d . . .
H81A H -0.2552 -0.2559 0.1525 0.051 Uiso 1 1 calc R . .
H81B H -0.1563 -0.2550 0.2120 0.051 Uiso 1 1 calc R . .
H81C H -0.1410 -0.2482 0.1392 0.051 Uiso 1 1 calc R . .
C91 C 0.2896(4) -0.2017(4) 0.2089(3) 0.0343(15) Uani 1 1 d . . .
H91A H 0.3098 -0.2600 0.2004 0.051 Uiso 1 1 calc R . .
H91B H 0.3156 -0.1815 0.2553 0.051 Uiso 1 1 calc R . .
H91C H 0.3191 -0.1629 0.1822 0.051 Uiso 1 1 calc R . .
C101 C 0.1377(5) -0.2275(4) 0.1170(3) 0.0397(17) Uani 1 1 d . . .
H10A H 0.1793 -0.2728 0.1044 0.060 Uiso 1 1 calc R . .
H10B H 0.1479 -0.1769 0.0939 0.060 Uiso 1 1 calc R . .
H10C H 0.0643 -0.2487 0.1054 0.060 Uiso 1 1 calc R . .
C111 C 0.1312(5) -0.2726(4) 0.2279(3) 0.0359(16) Uani 1 1 d . . .
H11A H 0.1607 -0.3267 0.2179 0.054 Uiso 1 1 calc R . .
H11B H 0.0555 -0.2808 0.2142 0.054 Uiso 1 1 calc R . .
H11C H 0.1516 -0.2555 0.2751 0.054 Uiso 1 1 calc R . .
C12 C -0.1087(4) 0.0089(3) 0.2962(3) 0.0197(12) Uani 1 1 d . . .
C22 C -0.0975(4) -0.0330(3) 0.3531(3) 0.0235(13) Uani 1 1 d . . .
C32 C -0.1560(4) -0.0108(3) 0.3991(3) 0.0247(13) Uani 1 1 d . . .
H32A H -0.1515 -0.0412 0.4367 0.030 Uiso 1 1 calc R . .
C42 C -0.2204(4) 0.0557(4) 0.3895(3) 0.0265(13) Uani 1 1 d . . .
H42A H -0.2600 0.0711 0.4206 0.032 Uiso 1 1 calc R . .
C52 C -0.2269(4) 0.0990(4) 0.3353(3) 0.0274(14) Uani 1 1 d . . .
H52A H -0.2703 0.1452 0.3302 0.033 Uiso 1 1 calc R . .
C62 C -0.1725(4) 0.0783(3) 0.2869(3) 0.0235(13) Uani 1 1 d . . .
C72 C -0.0223(4) -0.1027(3) 0.3693(3) 0.0275(14) Uani 1 1 d . . .
H72A H 0.0215 -0.1043 0.3362 0.033 Uiso 1 1 calc R . .
C82 C 0.0497(4) -0.0821(4) 0.4362(3) 0.0321(15) Uani 1 1 d . . .
H82A H 0.1007 -0.1251 0.4431 0.048 Uiso 1 1 calc R . .
H82B H 0.0094 -0.0831 0.4700 0.048 Uiso 1 1 calc R . .
H82C H 0.0857 -0.0248 0.4389 0.048 Uiso 1 1 calc R . .
C92 C -0.0779(5) -0.1915(4) 0.3644(3) 0.0376(16) Uani 1 1 d . . .
H92A H -0.0271 -0.2335 0.3765 0.056 Uiso 1 1 calc R . .
H92B H -0.1175 -0.2074 0.3194 0.056 Uiso 1 1 calc R . .
H92C H -0.1252 -0.1910 0.3942 0.056 Uiso 1 1 calc R . .
C102 C -0.1881(4) 0.1255(3) 0.2260(3) 0.0248(13) Uani 1 1 d . . .
H10D H -0.1466 0.0992 0.1964 0.030 Uiso 1 1 calc R . .
C112 C -0.1497(4) 0.2201(3) 0.2433(3) 0.0317(15) Uani 1 1 d . . .
H11D H -0.0752 0.2250 0.2628 0.048 Uiso 1 1 calc R . .
H11E H -0.1863 0.2461 0.2747 0.048 Uiso 1 1 calc R . .
H11F H -0.1629 0.2501 0.2036 0.048 Uiso 1 1 calc R . .
C122 C -0.3032(4) 0.1184(4) 0.1885(3) 0.0362(15) Uani 1 1 d . . .
H12A H -0.3277 0.0576 0.1763 0.054 Uiso 1 1 calc R . .
H12B H -0.3094 0.1484 0.1489 0.054 Uiso 1 1 calc R . .
H12C H -0.3450 0.1448 0.2165 0.054 Uiso 1 1 calc R . .
C13 C 0.2806(4) -0.0283(3) 0.2571(3) 0.0227(13) Uani 1 1 d . . .
C23 C 0.3323(4) 0.0013(4) 0.2102(3) 0.0287(14) Uani 1 1 d . . .
C33 C 0.4405(4) 0.0152(4) 0.2287(3) 0.0322(15) Uani 1 1 d . . .
H33A H 0.4771 0.0347 0.1979 0.039 Uiso 1 1 calc R . .
C43 C 0.4951(4) 0.0016(4) 0.2896(3) 0.0332(15) Uani 1 1 d . . .
H43A H 0.5686 0.0087 0.2999 0.040 Uiso 1 1 calc R . .
C53 C 0.4425(4) -0.0228(3) 0.3361(3) 0.0292(14) Uani 1 1 d . . .
H53A H 0.4803 -0.0297 0.3790 0.035 Uiso 1 1 calc R . .
C63 C 0.3340(4) -0.0372(3) 0.3206(3) 0.0248(13) Uani 1 1 d . . .
C73 C 0.2774(5) 0.0216(4) 0.1424(3) 0.0381(16) Uani 1 1 d . . .
H73A H 0.2020 0.0037 0.1361 0.046 Uiso 1 1 calc R . .
C83 C 0.2888(5) 0.1179(4) 0.1366(3) 0.0390(16) Uani 1 1 d . . .
H83A H 0.2633 0.1490 0.1715 0.059 Uiso 1 1 calc R . .
H83B H 0.2485 0.1302 0.0939 0.059 Uiso 1 1 calc R . .
H83C H 0.3619 0.1365 0.1406 0.059 Uiso 1 1 calc R . .
C93 C 0.3171(6) -0.0269(5) 0.0869(4) 0.0506(19) Uani 1 1 d . . .
H93A H 0.2737 -0.0170 0.0445 0.076 Uiso 1 1 calc R . .
H93B H 0.3138 -0.0887 0.0919 0.076 Uiso 1 1 calc R . .
H93C H 0.3889 -0.0056 0.0891 0.076 Uiso 1 1 calc R . .
C103 C 0.2816(4) -0.0649(4) 0.3747(3) 0.0274(14) Uani 1 1 d . . .
H10E H 0.2052 -0.0740 0.3560 0.033 Uiso 1 1 calc R . .
C113 C 0.3190(5) -0.1496(4) 0.3991(4) 0.0398(16) Uani 1 1 d . . .
H11G H 0.2841 -0.1654 0.4334 0.060 Uiso 1 1 calc R . .
H11H H 0.3941 -0.1423 0.4170 0.060 Uiso 1 1 calc R . .
H11I H 0.3030 -0.1952 0.3627 0.060 Uiso 1 1 calc R . .
C123 C 0.3007(5) 0.0030(4) 0.4330(3) 0.0371(16) Uani 1 1 d . . .
H12D H 0.2719 -0.0195 0.4679 0.056 Uiso 1 1 calc R . .
H12E H 0.2672 0.0548 0.4197 0.056 Uiso 1 1 calc R . .
H12F H 0.3754 0.0174 0.4490 0.056 Uiso 1 1 calc R . .
N211 N 0.0510(3) 0.3532(3) 0.1804(2) 0.0242(11) Uani 1 1 d . . .
N221 N 0.0623(3) 0.3927(3) 0.3241(2) 0.0208(10) Uani 1 1 d . . .
C211 C -0.0769(4) 0.4509(4) 0.1130(3) 0.0297(14) Uani 1 1 d . . .
C221 C -0.0234(4) 0.4080(3) 0.1755(3) 0.0246(13) Uani 1 1 d . . .
C231 C -0.0576(4) 0.4369(3) 0.2321(3) 0.0254(13) Uani 1 1 d . . .
H23A H -0.1210 0.4632 0.2219 0.031 Uiso 1 1 calc R . .
C241 C -0.0207(4) 0.4362(3) 0.2988(3) 0.0244(13) Uani 1 1 d . . .
C251 C -0.0860(4) 0.4850(3) 0.3414(3) 0.0245(13) Uani 1 1 d . . .
C261 C -0.0417(5) 0.5458(4) 0.1251(4) 0.0428(17) Uani 1 1 d . . .
H26A H -0.0735 0.5748 0.0871 0.064 Uiso 1 1 calc R . .
H26B H 0.0339 0.5533 0.1320 0.064 Uiso 1 1 calc R . .
H26C H -0.0626 0.5707 0.1640 0.064 Uiso 1 1 calc R . .
C271 C -0.0553(5) 0.4185(4) 0.0464(3) 0.0342(15) Uani 1 1 d . . .
H27A H -0.0914 0.4521 0.0124 0.051 Uiso 1 1 calc R . .
H27B H -0.0801 0.3575 0.0356 0.051 Uiso 1 1 calc R . .
H27C H 0.0193 0.4254 0.0489 0.051 Uiso 1 1 calc R . .
C281 C -0.1963(5) 0.4389(5) 0.1033(4) 0.0448(17) Uani 1 1 d . . .
H28A H -0.2292 0.4641 0.0636 0.067 Uiso 1 1 calc R . .
H28B H -0.2165 0.4677 0.1411 0.067 Uiso 1 1 calc R . .
H28C H -0.2185 0.3773 0.0990 0.067 Uiso 1 1 calc R . .
C291 C -0.0480(4) 0.4931(4) 0.4156(3) 0.0286(14) Uani 1 1 d . . .
H29A H -0.1016 0.5158 0.4360 0.043 Uiso 1 1 calc R . .
H29B H 0.0151 0.5323 0.4285 0.043 Uiso 1 1 calc R . .
H29C H -0.0330 0.4362 0.4299 0.043 Uiso 1 1 calc R . .
C301 C -0.0992(4) 0.5766(3) 0.3204(3) 0.0288(14) Uani 1 1 d . . .
H30A H -0.1360 0.6084 0.3489 0.043 Uiso 1 1 calc R . .
H30B H -0.1390 0.5729 0.2750 0.043 Uiso 1 1 calc R . .
H30C H -0.0309 0.6065 0.3238 0.043 Uiso 1 1 calc R . .
C311 C -0.1944(4) 0.4350(4) 0.3262(3) 0.0308(14) Uani 1 1 d . . .
H31B H -0.2410 0.4676 0.3472 0.046 Uiso 1 1 calc R . .
H31C H -0.1885 0.3785 0.3430 0.046 Uiso 1 1 calc R . .
H31D H -0.2223 0.4274 0.2788 0.046 Uiso 1 1 calc R . .
C212 C 0.0945(4) 0.3255(3) 0.1251(3) 0.0227(9) Uani 1 1 d . . .
C222 C 0.1789(4) 0.3759(4) 0.1119(3) 0.0280(14) Uani 1 1 d . . .
C232 C 0.2160(4) 0.3489(4) 0.0568(3) 0.0315(14) Uani 1 1 d . . .
H23B H 0.2725 0.3816 0.0471 0.038 Uiso 1 1 calc R . .
C242 C 0.1731(5) 0.2772(4) 0.0171(3) 0.0348(15) Uani 1 1 d . . .
H24A H 0.1970 0.2622 -0.0214 0.042 Uiso 1 1 calc R . .
C252 C 0.0944(5) 0.2257(4) 0.0320(3) 0.0319(14) Uani 1 1 d . . .
H25A H 0.0668 0.1745 0.0045 0.038 Uiso 1 1 calc R . .
C262 C 0.0549(4) 0.2480(4) 0.0873(3) 0.0271(13) Uani 1 1 d . . .
C272 C 0.2323(4) 0.4530(4) 0.1573(3) 0.0281(14) Uani 1 1 d . . .
H27D H 0.1881 0.4693 0.1884 0.034 Uiso 1 1 calc R . .
C282 C 0.3357(5) 0.4274(4) 0.1964(3) 0.0365(15) Uani 1 1 d . . .
H28D H 0.3228 0.3794 0.2214 0.055 Uiso 1 1 calc R . .
H28E H 0.3714 0.4767 0.2264 0.055 Uiso 1 1 calc R . .
H28F H 0.3790 0.4097 0.1662 0.055 Uiso 1 1 calc R . .
C292 C 0.2526(5) 0.5303(4) 0.1219(4) 0.0426(17) Uani 1 1 d . . .
H29D H 0.1865 0.5498 0.0995 0.064 Uiso 1 1 calc R . .
H29E H 0.2931 0.5143 0.0897 0.064 Uiso 1 1 calc R . .
H29F H 0.2914 0.5768 0.1535 0.064 Uiso 1 1 calc R . .
C302 C -0.0259(4) 0.1868(4) 0.1044(3) 0.0280(14) Uani 1 1 d . . .
H30D H -0.0225 0.1999 0.1522 0.034 Uiso 1 1 calc R . .
C312 C -0.0042(5) 0.0933(4) 0.0940(4) 0.0455(19) Uani 1 1 d . . .
H31E H 0.0685 0.0867 0.1140 0.068 Uiso 1 1 calc R . .
H31F H -0.0179 0.0752 0.0470 0.068 Uiso 1 1 calc R . .
H31G H -0.0490 0.0574 0.1143 0.068 Uiso 1 1 calc R . .
C322 C -0.1362(5) 0.1994(4) 0.0683(4) 0.0433(17) Uani 1 1 d . . .
H32B H -0.1850 0.1586 0.0814 0.065 Uiso 1 1 calc R . .
H32C H -0.1420 0.1894 0.0210 0.065 Uiso 1 1 calc R . .
H32D H -0.1522 0.2584 0.0794 0.065 Uiso 1 1 calc R . .
C213 C 0.1223(4) 0.4056(3) 0.3902(3) 0.0227(9) Uani 1 1 d . . .
C223 C 0.1240(4) 0.3394(3) 0.4322(3) 0.0221(12) Uani 1 1 d . . .
C233 C 0.1932(4) 0.3499(3) 0.4924(3) 0.0234(13) Uani 1 1 d . . .
H23C H 0.1949 0.3051 0.5203 0.028 Uiso 1 1 calc R . .
C243 C 0.2593(4) 0.4227(3) 0.5132(3) 0.0241(13) Uani 1 1 d . . .
H24B H 0.3069 0.4281 0.5546 0.029 Uiso 1 1 calc R . .
C253 C 0.2547(4) 0.4881(3) 0.4723(3) 0.0254(13) Uani 1 1 d . . .
H25B H 0.2996 0.5391 0.4867 0.030 Uiso 1 1 calc R . .
C263 C 0.1874(4) 0.4821(3) 0.4113(3) 0.0230(13) Uani 1 1 d . . .
C273 C 0.0474(4) 0.2598(3) 0.4138(3) 0.0252(13) Uani 1 1 d . . .
H27E H 0.0140 0.2577 0.3661 0.030 Uiso 1 1 calc R . .
C283 C 0.1008(4) 0.1767(3) 0.4251(3) 0.0315(15) Uani 1 1 d . . .
H28G H 0.1583 0.1755 0.4030 0.047 Uiso 1 1 calc R . .
H28H H 0.0508 0.1270 0.4076 0.047 Uiso 1 1 calc R . .
H28I H 0.1273 0.1744 0.4722 0.047 Uiso 1 1 calc R . .
C293 C -0.0377(4) 0.2633(4) 0.4522(4) 0.0382(17) Uani 1 1 d . . .
H29G H -0.0771 0.3133 0.4417 0.057 Uiso 1 1 calc R . .
H29H H -0.0063 0.2684 0.4992 0.057 Uiso 1 1 calc R . .
H29I H -0.0843 0.2105 0.4403 0.057 Uiso 1 1 calc R . .
C303 C 0.1866(4) 0.5574(3) 0.3706(3) 0.0236(13) Uani 1 1 d . . .
H30E H 0.1237 0.5478 0.3339 0.028 Uiso 1 1 calc R . .
C313 C 0.2816(4) 0.5634(4) 0.3406(3) 0.0345(15) Uani 1 1 d . . .
H31H H 0.2790 0.5128 0.3093 0.052 Uiso 1 1 calc R . .
H31I H 0.3447 0.5656 0.3753 0.052 Uiso 1 1 calc R . .
H31J H 0.2820 0.6157 0.3180 0.052 Uiso 1 1 calc R . .
C323 C 0.1801(5) 0.6426(3) 0.4098(3) 0.0313(14) Uani 1 1 d . . .
H32E H 0.1214 0.6375 0.4309 0.047 Uiso 1 1 calc R . .
H32F H 0.1703 0.6883 0.3805 0.047 Uiso 1 1 calc R . .
H32G H 0.2443 0.6567 0.4434 0.047 Uiso 1 1 calc R . .
N14 N 0.1236(3) 0.1741(3) 0.2608(2) 0.0257(11) Uani 1 1 d . . .
N24 N 0.2231(3) 0.1806(3) 0.2928(2) 0.0231(11) Uani 1 1 d . . .
N34 N 0.2616(3) 0.2599(3) 0.3071(2) 0.0234(11) Uani 1 1 d . . .
C14 C 0.3694(4) 0.2715(3) 0.3460(3) 0.0263(13) Uani 1 1 d . . .
C24 C 0.3866(4) 0.2129(4) 0.4017(3) 0.0308(14) Uani 1 1 d . . .
H24C H 0.3757 0.1518 0.3831 0.037 Uiso 1 1 calc R . .
H24D H 0.3357 0.2229 0.4290 0.037 Uiso 1 1 calc R . .
C34 C 0.3896(4) 0.3641(3) 0.3747(3) 0.0276(14) Uani 1 1 d . . .
H34A H 0.3386 0.3775 0.4013 0.033 Uiso 1 1 calc R . .
H34B H 0.3808 0.4023 0.3390 0.033 Uiso 1 1 calc R . .
C44 C 0.4479(4) 0.2512(4) 0.3037(3) 0.0284(14) Uani 1 1 d . . .
H44A H 0.4380 0.2870 0.2665 0.034 Uiso 1 1 calc R . .
H44B H 0.4366 0.1898 0.2858 0.034 Uiso 1 1 calc R . .
C54 C 0.4970(4) 0.2311(4) 0.4444(3) 0.0307(14) Uani 1 1 d . . .
H54A H 0.5067 0.1925 0.4805 0.037 Uiso 1 1 calc R . .
C64 C 0.5002(4) 0.3814(4) 0.4180(3) 0.0308(15) Uani 1 1 d . . .
H64A H 0.5119 0.4431 0.4365 0.037 Uiso 1 1 calc R . .
C74 C 0.5593(4) 0.2701(4) 0.3461(3) 0.0327(11) Uani 1 1 d . . .
H74A H 0.6101 0.2579 0.3186 0.039 Uiso 1 1 calc R . .
C84 C 0.5748(4) 0.2128(4) 0.4020(3) 0.0330(15) Uani 1 1 d . . .
H84A H 0.6463 0.2241 0.4290 0.040 Uiso 1 1 calc R . .
H84B H 0.5648 0.1515 0.3841 0.040 Uiso 1 1 calc R . .
C94 C 0.5147(4) 0.3240(4) 0.4734(3) 0.0327(11) Uani 1 1 d . . .
H94A H 0.5856 0.3354 0.5012 0.039 Uiso 1 1 calc R . .
H94B H 0.4648 0.3361 0.5011 0.039 Uiso 1 1 calc R . .
C104 C 0.5775(4) 0.3625(4) 0.3745(3) 0.0342(15) Uani 1 1 d . . .
H10F H 0.5682 0.4007 0.3388 0.041 Uiso 1 1 calc R . .
H10G H 0.6493 0.3739 0.4009 0.041 Uiso 1 1 calc R . .
C15 C 0.5928(6) 0.5791(5) 0.2181(5) 0.072(3) Uani 1 1 d . . .
H15A H 0.5419 0.5525 0.1794 0.108 Uiso 1 1 calc R . .
H15B H 0.6213 0.5341 0.2449 0.108 Uiso 1 1 calc R . .
H15C H 0.6488 0.6111 0.2044 0.108 Uiso 1 1 calc R . .
C25 C 0.5409(7) 0.6400(7) 0.2576(6) 0.101(4) Uani 1 1 d . . .
H25C H 0.5001 0.6769 0.2274 0.121 Uiso 1 1 calc R . .
H25D H 0.4915 0.6053 0.2761 0.121 Uiso 1 1 calc R . .
C35 C 0.6076(5) 0.6953(4) 0.3105(4) 0.053(2) Uani 1 1 d . . .
H35A H 0.6575 0.7290 0.2917 0.064 Uiso 1 1 calc R . .
H35B H 0.6481 0.6580 0.3405 0.064 Uiso 1 1 calc R . .
C45 C 0.5600(6) 0.7572(5) 0.3507(5) 0.077(3) Uani 1 1 d . . .
H45A H 0.5191 0.7942 0.3206 0.092 Uiso 1 1 calc R . .
H45B H 0.5106 0.7235 0.3698 0.092 Uiso 1 1 calc R . .
C55 C 0.6286(5) 0.8144(5) 0.4045(4) 0.055(2) Uani 1 1 d . . .
H55A H 0.5866 0.8501 0.4271 0.083 Uiso 1 1 calc R . .
H55B H 0.6754 0.8515 0.3866 0.083 Uiso 1 1 calc R . .
H55C H 0.6694 0.7794 0.4356 0.083 Uiso 1 1 calc R . .
C16 C 0.5784(10) 0.3266(10) 0.1593(7) 0.052(4) Uani 0.50 1 d PDU A -1
H16A H 0.5403 0.3204 0.1938 0.078 Uiso 0.50 1 calc PR A -1
H16B H 0.5912 0.3879 0.1545 0.078 Uiso 0.50 1 calc PR A -1
H16C H 0.6447 0.3011 0.1712 0.078 Uiso 0.50 1 calc PR A -1
C26 C 0.5172(13) 0.2825(15) 0.0973(9) 0.105(5) Uani 0.50 1 d PDU A -1
H26D H 0.5030 0.2215 0.1044 0.126 Uiso 0.50 1 calc PR A -1
H26E H 0.4496 0.3078 0.0878 0.126 Uiso 0.50 1 calc PR A -1
C36 C 0.5582(18) 0.2832(19) 0.0389(8) 0.120(3) Uani 0.50 1 d PDU A -1
H36A H 0.6166 0.2460 0.0448 0.144 Uiso 0.50 1 calc PR A -1
H36B H 0.5882 0.3426 0.0382 0.144 Uiso 0.50 1 calc PR A -1
C46 C 0.4918(16) 0.257(2) -0.0267(10) 0.120(3) Uani 0.50 1 d PDU A -1
H46A H 0.4610 0.1973 -0.0269 0.144 Uiso 0.50 1 calc PR A -1
H46B H 0.4343 0.2947 -0.0341 0.144 Uiso 0.50 1 calc PR A -1
C56 C 0.5427(16) 0.2587(16) -0.0818(10) 0.104(6) Uani 0.50 1 d PDU A -1
H56A H 0.4918 0.2407 -0.1228 0.157 Uiso 0.50 1 calc PR A -1
H56B H 0.5979 0.2193 -0.0764 0.157 Uiso 0.50 1 calc PR A -1
H56C H 0.5725 0.3173 -0.0830 0.157 Uiso 0.50 1 calc PR A -1
C16' C 0.5008(19) 0.1369(16) 0.0192(13) 0.142(8) Uani 0.50 1 d PDU B -5
H16D H 0.5126 0.0805 -0.0007 0.213 Uiso 0.50 1 calc PR B -5
H16E H 0.4279 0.1375 0.0215 0.213 Uiso 0.50 1 calc PR B -5
H16F H 0.5449 0.1477 0.0634 0.213 Uiso 0.50 1 calc PR B -5
C26' C 0.526(2) 0.2050(16) -0.0212(13) 0.124(5) Uani 0.50 1 d PDU B -5
H26F H 0.5999 0.2041 -0.0237 0.149 Uiso 0.50 1 calc PR B -5
H26G H 0.4831 0.1931 -0.0662 0.149 Uiso 0.50 1 calc PR B -5
C36' C 0.509(2) 0.2915(13) 0.0068(15) 0.120(3) Uani 0.50 1 d PDU B -5
H36C H 0.4349 0.2929 0.0087 0.144 Uiso 0.50 1 calc PR B -5
H36D H 0.5511 0.3032 0.0520 0.144 Uiso 0.50 1 calc PR B -5
C46' C 0.5359(19) 0.3590(15) -0.0331(13) 0.129(5) Uani 0.50 1 d PDU B -5
H46C H 0.5057 0.3409 -0.0800 0.155 Uiso 0.50 1 calc PR B -5
H46D H 0.6121 0.3669 -0.0268 0.155 Uiso 0.50 1 calc PR B -5
C56' C 0.496(2) 0.4424(15) -0.0137(15) 0.170(9) Uani 0.50 1 d PDU B -5
H56G H 0.5140 0.4865 -0.0406 0.255 Uiso 0.50 1 calc PR B -5
H56D H 0.5265 0.4606 0.0325 0.255 Uiso 0.50 1 calc PR B -5
H56E H 0.4202 0.4345 -0.0203 0.255 Uiso 0.50 1 calc PR B -5
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 N11 134.68(17) . . ?
N14 Fe1 N21 127.91(17) . . ?
N11 Fe1 N21 97.11(17) . . ?
N221 Fe2 N211 95.63(18) . . ?
N221 Fe2 N14 132.06(18) . . ?
N211 Fe2 N14 114.57(18) . . ?
N221 Fe2 N34 116.92(19) . . ?
N211 Fe2 N34 138.10(18) . . ?
N14 Fe2 N34 62.82(16) . . ?
C21 N11 C12 122.4(4) . . ?
C21 N11 Fe1 118.6(3) . . ?
C12 N11 Fe1 118.0(3) . . ?
C41 N21 C13 123.9(4) . . ?
C41 N21 Fe1 118.9(3) . . ?
C13 N21 Fe1 117.0(3) . . ?
C81 C11 C71 108.9(5) . . ?
C81 C11 C61 105.0(4) . . ?
C71 C11 C61 107.4(5) . . ?
C81 C11 C21 113.0(5) . . ?
C71 C11 C21 105.1(4) . . ?
C61 C11 C21 117.1(5) . . ?
N11 C21 C31 121.6(5) . . ?
N11 C21 C11 124.0(4) . . ?
C31 C21 C11 114.0(5) . . ?
C21 C31 C41 132.2(5) . . ?
C21 C31 H31A 113.9 . . ?
C41 C31 H31A 113.9 . . ?
N21 C41 C31 122.1(5) . . ?
N21 C41 C51 126.8(5) . . ?
C31 C41 C51 111.0(5) . . ?
C111 C51 C91 106.1(5) . . ?
C111 C51 C101 110.2(5) . . ?
C91 C51 C101 106.1(5) . . ?
C111 C51 C41 107.0(5) . . ?
C91 C51 C41 118.8(5) . . ?
C101 C51 C41 108.6(5) . . ?
C11 C61 H61A 109.5 . . ?
C11 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C11 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C11 C71 H71A 109.5 . . ?
C11 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C11 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C11 C81 H81A 109.5 . . ?
C11 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C11 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C51 C91 H91A 109.5 . . ?
C51 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C51 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C51 C101 H10A 109.5 . . ?
C51 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C51 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C51 C111 H11A 109.5 . . ?
C51 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C51 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C22 C12 C62 120.6(5) . . ?
C22 C12 N11 119.0(4) . . ?
C62 C12 N11 120.3(5) . . ?
C12 C22 C32 119.7(5) . . ?
C12 C22 C72 123.3(5) . . ?
C32 C22 C72 117.0(5) . . ?
C42 C32 C22 119.8(5) . . ?
C42 C32 H32A 120.1 . . ?
C22 C32 H32A 120.1 . . ?
C52 C42 C32 119.9(5) . . ?
C52 C42 H42A 120.1 . . ?
C32 C42 H42A 120.1 . . ?
C42 C52 C62 123.0(5) . . ?
C42 C52 H52A 118.5 . . ?
C62 C52 H52A 118.5 . . ?
C52 C62 C12 116.9(5) . . ?
C52 C62 C102 120.2(5) . . ?
C12 C62 C102 122.8(5) . . ?
C82 C72 C92 109.9(5) . . ?
C82 C72 C22 111.9(5) . . ?
C92 C72 C22 112.4(5) . . ?
C82 C72 H72A 107.5 . . ?
C92 C72 H72A 107.5 . . ?
C22 C72 H72A 107.5 . . ?
C72 C82 H82A 109.5 . . ?
C72 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C72 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C72 C92 H92A 109.5 . . ?
C72 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C72 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C62 C102 C112 110.6(5) . . ?
C62 C102 C122 112.2(5) . . ?
C112 C102 C122 109.2(4) . . ?
C62 C102 H10D 108.2 . . ?
C112 C102 H10D 108.2 . . ?
C122 C102 H10D 108.2 . . ?
C102 C112 H11D 109.5 . . ?
C102 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C102 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C102 C122 H12A 109.5 . . ?
C102 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C102 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C63 C13 C23 121.4(5) . . ?
C63 C13 N21 120.7(5) . . ?
C23 C13 N21 117.7(5) . . ?
C33 C23 C13 117.3(6) . . ?
C33 C23 C73 118.7(5) . . ?
C13 C23 C73 124.0(5) . . ?
C43 C33 C23 122.1(6) . . ?
C43 C33 H33A 118.9 . . ?
C23 C33 H33A 118.9 . . ?
C33 C43 C53 119.7(5) . . ?
C33 C43 H43A 120.2 . . ?
C53 C43 H43A 120.2 . . ?
C43 C53 C63 120.8(6) . . ?
C43 C53 H53A 119.6 . . ?
C63 C53 H53A 119.6 . . ?
C13 C63 C53 118.4(5) . . ?
C13 C63 C103 123.9(5) . . ?
C53 C63 C103 117.6(5) . . ?
C83 C73 C23 110.7(5) . . ?
C83 C73 C93 109.1(5) . . ?
C23 C73 C93 112.9(5) . . ?
C83 C73 H73A 108.0 . . ?
C23 C73 H73A 108.0 . . ?
C93 C73 H73A 108.0 . . ?
C73 C83 H83A 109.5 . . ?
C73 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C73 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C73 C93 H93A 109.5 . . ?
C73 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C73 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C123 C103 C113 108.3(5) . . ?
C123 C103 C63 112.2(5) . . ?
C113 C103 C63 111.6(5) . . ?
C123 C103 H10E 108.2 . . ?
C113 C103 H10E 108.2 . . ?
C63 C103 H10E 108.2 . . ?
C103 C113 H11G 109.5 . . ?
C103 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C103 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C103 C123 H12D 109.5 . . ?
C103 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C103 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C221 N211 C212 122.1(5) . . ?
C221 N211 Fe2 123.6(4) . . ?
C212 N211 Fe2 114.2(3) . . ?
C241 N221 C213 125.8(4) . . ?
C241 N221 Fe2 120.5(4) . . ?
C213 N221 Fe2 113.4(3) . . ?
C261 C211 C271 106.8(5) . . ?
C261 C211 C281 109.5(5) . . ?
C271 C211 C281 105.2(5) . . ?
C261 C211 C221 107.0(5) . . ?
C271 C211 C221 118.4(5) . . ?
C281 C211 C221 109.8(5) . . ?
N211 C221 C231 119.4(5) . . ?
N211 C221 C211 127.6(5) . . ?
C231 C221 C211 112.9(5) . . ?
C241 C231 C221 135.3(5) . . ?
C241 C231 H23A 112.4 . . ?
C221 C231 H23A 112.4 . . ?
N221 C241 C231 122.1(5) . . ?
N221 C241 C251 123.7(5) . . ?
C231 C241 C251 114.1(5) . . ?
C291 C251 C301 107.7(5) . . ?
C291 C251 C311 106.0(5) . . ?
C301 C251 C311 108.3(4) . . ?
C291 C251 C241 118.3(4) . . ?
C301 C251 C241 109.5(4) . . ?
C311 C251 C241 106.6(4) . . ?
C211 C261 H26A 109.5 . . ?
C211 C261 H26B 109.5 . . ?
H26A C261 H26B 109.5 . . ?
C211 C261 H26C 109.5 . . ?
H26A C261 H26C 109.5 . . ?
H26B C261 H26C 109.5 . . ?
C211 C271 H27A 109.5 . . ?
C211 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C211 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C211 C281 H28A 109.5 . . ?
C211 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
C211 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C251 C291 H29A 109.5 . . ?
C251 C291 H29B 109.5 . . ?
H29A C291 H29B 109.5 . . ?
C251 C291 H29C 109.5 . . ?
H29A C291 H29C 109.5 . . ?
H29B C291 H29C 109.5 . . ?
C251 C301 H30A 109.5 . . ?
C251 C301 H30B 109.5 . . ?
H30A C301 H30B 109.5 . . ?
C251 C301 H30C 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
C251 C311 H31B 109.5 . . ?
C251 C311 H31C 109.5 . . ?
H31B C311 H31C 109.5 . . ?
C251 C311 H31D 109.5 . . ?
H31B C311 H31D 109.5 . . ?
H31C C311 H31D 109.5 . . ?
C262 C212 C222 121.1(5) . . ?
C262 C212 N211 119.3(5) . . ?
C222 C212 N211 119.5(5) . . ?
C232 C222 C212 117.8(5) . . ?
C232 C222 C272 120.1(5) . . ?
C212 C222 C272 122.1(5) . . ?
C242 C232 C222 121.5(5) . . ?
C242 C232 H23B 119.3 . . ?
C222 C232 H23B 119.3 . . ?
C232 C242 C252 120.5(6) . . ?
C232 C242 H24A 119.7 . . ?
C252 C242 H24A 119.7 . . ?
C242 C252 C262 121.0(6) . . ?
C242 C252 H25A 119.5 . . ?
C262 C252 H25A 119.5 . . ?
C212 C262 C252 117.8(5) . . ?
C212 C262 C302 122.9(5) . . ?
C252 C262 C302 119.2(5) . . ?
C222 C272 C292 113.3(5) . . ?
C222 C272 C282 108.3(5) . . ?
C292 C272 C282 109.0(5) . . ?
C222 C272 H27D 108.7 . . ?
C292 C272 H27D 108.7 . . ?
C282 C272 H27D 108.7 . . ?
C272 C282 H28D 109.5 . . ?
C272 C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
C272 C282 H28F 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C272 C292 H29D 109.5 . . ?
C272 C292 H29E 109.5 . . ?
H29D C292 H29E 109.5 . . ?
C272 C292 H29F 109.5 . . ?
H29D C292 H29F 109.5 . . ?
H29E C292 H29F 109.5 . . ?
C312 C302 C262 112.6(5) . . ?
C312 C302 C322 110.1(5) . . ?
C262 C302 C322 113.0(5) . . ?
C312 C302 H30D 106.9 . . ?
C262 C302 H30D 106.9 . . ?
C322 C302 H30D 106.9 . . ?
C302 C312 H31E 109.5 . . ?
C302 C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
C302 C312 H31G 109.5 . . ?
H31E C312 H31G 109.5 . . ?
H31F C312 H31G 109.5 . . ?
C302 C322 H32B 109.5 . . ?
C302 C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
C302 C322 H32D 109.5 . . ?
H32B C322 H32D 109.5 . . ?
H32C C322 H32D 109.5 . . ?
C263 C213 C223 119.9(5) . . ?
C263 C213 N221 119.2(5) . . ?
C223 C213 N221 120.7(5) . . ?
C233 C223 C213 118.8(5) . . ?
C233 C223 C273 119.9(5) . . ?
C213 C223 C273 121.2(5) . . ?
C243 C233 C223 122.5(5) . . ?
C243 C233 H23C 118.8 . . ?
C223 C233 H23C 118.8 . . ?
C233 C243 C253 118.1(6) . . ?
C233 C243 H24B 120.9 . . ?
C253 C243 H24B 120.9 . . ?
C243 C253 C263 122.7(5) . . ?
C243 C253 H25B 118.6 . . ?
C263 C253 H25B 118.6 . . ?
C253 C263 C213 118.0(5) . . ?
C253 C263 C303 118.9(5) . . ?
C213 C263 C303 123.1(5) . . ?
C223 C273 C293 111.5(5) . . ?
C223 C273 C283 112.0(4) . . ?
C293 C273 C283 108.8(5) . . ?
C223 C273 H27E 108.2 . . ?
C293 C273 H27E 108.2 . . ?
C283 C273 H27E 108.2 . . ?
C273 C283 H28G 109.5 . . ?
C273 C283 H28H 109.5 . . ?
H28G C283 H28H 109.5 . . ?
C273 C283 H28I 109.5 . . ?
H28G C283 H28I 109.5 . . ?
H28H C283 H28I 109.5 . . ?
C273 C293 H29G 109.5 . . ?
C273 C293 H29H 109.5 . . ?
H29G C293 H29H 109.5 . . ?
C273 C293 H29I 109.5 . . ?
H29G C293 H29I 109.5 . . ?
H29H C293 H29I 109.5 . . ?
C263 C303 C323 112.1(5) . . ?
C263 C303 C313 111.6(4) . . ?
C323 C303 C313 109.7(4) . . ?
C263 C303 H30E 107.7 . . ?
C323 C303 H30E 107.7 . . ?
C313 C303 H30E 107.7 . . ?
C303 C313 H31H 109.5 . . ?
C303 C313 H31I 109.5 . . ?
H31H C313 H31I 109.5 . . ?
C303 C313 H31J 109.5 . . ?
H31H C313 H31J 109.5 . . ?
H31I C313 H31J 109.5 . . ?
C303 C323 H32E 109.5 . . ?
C303 C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
C303 C323 H32G 109.5 . . ?
H32E C323 H32G 109.5 . . ?
H32F C323 H32G 109.5 . . ?
N24 N14 Fe1 103.9(3) . . ?
N24 N14 Fe2 92.0(3) . . ?
Fe1 N14 Fe2 162.6(2) . . ?
N34 N24 N14 112.5(4) . . ?
N24 N34 C14 115.1(4) . . ?
N24 N34 Fe2 92.6(3) . . ?
C14 N34 Fe2 151.9(3) . . ?
N34 C14 C34 107.3(4) . . ?
N34 C14 C24 111.6(4) . . ?
C34 C14 C24 109.1(5) . . ?
N34 C14 C44 111.9(5) . . ?
C34 C14 C44 109.4(4) . . ?
C24 C14 C44 107.5(4) . . ?
C14 C24 C54 110.4(4) . . ?
C14 C24 H24C 109.6 . . ?
C54 C24 H24C 109.6 . . ?
C14 C24 H24D 109.6 . . ?
C54 C24 H24D 109.6 . . ?
H24C C24 H24D 108.1 . . ?
C14 C34 C64 110.8(4) . . ?
C14 C34 H34A 109.5 . . ?
C64 C34 H34A 109.5 . . ?
C14 C34 H34B 109.5 . . ?
C64 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C14 C44 C74 109.3(5) . . ?
C14 C44 H44A 109.8 . . ?
C74 C44 H44A 109.8 . . ?
C14 C44 H44B 109.8 . . ?
C74 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
C94 C54 C84 109.7(5) . . ?
C94 C54 C24 110.2(5) . . ?
C84 C54 C24 109.0(5) . . ?
C94 C54 H54A 109.3 . . ?
C84 C54 H54A 109.3 . . ?
C24 C54 H54A 109.3 . . ?
C94 C64 C34 110.2(5) . . ?
C94 C64 C104 110.2(5) . . ?
C34 C64 C104 108.1(5) . . ?
C94 C64 H64A 109.4 . . ?
C34 C64 H64A 109.4 . . ?
C104 C64 H64A 109.4 . . ?
C104 C74 C84 108.7(5) . . ?
C104 C74 C44 110.6(5) . . ?
C84 C74 C44 109.4(5) . . ?
C104 C74 H74A 109.4 . . ?
C84 C74 H74A 109.4 . . ?
C44 C74 H74A 109.4 . . ?
C74 C84 C54 109.7(5) . . ?
C74 C84 H84A 109.7 . . ?
C54 C84 H84A 109.7 . . ?
C74 C84 H84B 109.7 . . ?
C54 C84 H84B 109.7 . . ?
H84A C84 H84B 108.2 . . ?
C54 C94 C64 108.5(5) . . ?
C54 C94 H94A 110.0 . . ?
C64 C94 H94A 110.0 . . ?
C54 C94 H94B 110.0 . . ?
C64 C94 H94B 110.0 . . ?
H94A C94 H94B 108.4 . . ?
C74 C104 C64 109.5(5) . . ?
C74 C104 H10F 109.8 . . ?
C64 C104 H10F 109.8 . . ?
C74 C104 H10G 109.8 . . ?
C64 C104 H10G 109.8 . . ?
H10F C104 H10G 108.2 . . ?
C25 C15 H15A 109.5 . . ?
C25 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C25 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C35 C25 C15 116.9(7) . . ?
C35 C25 H25C 108.1 . . ?
C15 C25 H25C 108.1 . . ?
C35 C25 H25D 108.1 . . ?
C15 C25 H25D 108.1 . . ?
H25C C25 H25D 107.3 . . ?
C25 C35 C45 118.8(6) . . ?
C25 C35 H35A 107.6 . . ?
C45 C35 H35A 107.6 . . ?
C25 C35 H35B 107.6 . . ?
C45 C35 H35B 107.6 . . ?
H35A C35 H35B 107.0 . . ?
C55 C45 C35 118.7(6) . . ?
C55 C45 H45A 107.6 . . ?
C35 C45 H45A 107.6 . . ?
C55 C45 H45B 107.6 . . ?
C35 C45 H45B 107.6 . . ?
H45A C45 H45B 107.1 . . ?
C45 C55 H55A 109.5 . . ?
C45 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C45 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C26 C16 H16A 109.5 . . ?
C26 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C26 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C36 C26 C16 119.4(16) . . ?
C36 C26 H26D 107.5 . . ?
C16 C26 H26D 107.5 . . ?
C36 C26 H26E 107.5 . . ?
C16 C26 H26E 107.5 . . ?
H26D C26 H26E 107.0 . . ?
C26 C36 C46 121(2) . . ?
C26 C36 H36A 107.0 . . ?
C46 C36 H36A 107.0 . . ?
C26 C36 H36B 107.0 . . ?
C46 C36 H36B 107.0 . . ?
H36A C36 H36B 106.7 . . ?
C56 C46 C36 116.2(17) . . ?
C56 C46 H46A 108.2 . . ?
C36 C46 H46A 108.2 . . ?
C56 C46 H46B 108.2 . . ?
C36 C46 H46B 108.2 . . ?
H46A C46 H46B 107.4 . . ?
C46 C56 H56A 109.5 . . ?
C46 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C46 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C26' C16' H16D 109.5 . . ?
C26' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C26' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C36' C26' C16' 111.3(19) . . ?
C36' C26' H26F 109.4 . . ?
C16' C26' H26F 109.4 . . ?
C36' C26' H26G 109.4 . . ?
C16' C26' H26G 109.4 . . ?
H26F C26' H26G 108.0 . . ?
C46' C36' C26' 111(2) . . ?
C46' C36' H36C 109.5 . . ?
C26' C36' H36C 109.5 . . ?
C46' C36' H36D 109.5 . . ?
C26' C36' H36D 109.5 . . ?
H36C C36' H36D 108.1 . . ?
C36' C46' C56' 110.2(18) . . ?
C36' C46' H46C 109.6 . . ?
C56' C46' H46C 109.6 . . ?
C36' C46' H46D 109.6 . . ?
C56' C46' H46D 109.6 . . ?
H46C C46' H46D 108.1 . . ?
C46' C56' H56G 109.5 . . ?
C46' C56' H56D 109.5 . . ?
H56G C56' H56D 109.5 . . ?
C46' C56' H56E 109.5 . . ?
H56G C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
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 1.895(4) . ?
Fe1 N11 1.986(4) . ?
Fe1 N21 2.023(4) . ?
Fe2 N221 2.027(4) . ?
Fe2 N211 2.029(5) . ?
Fe2 N14 2.094(4) . ?
Fe2 N34 2.109(4) . ?
N11 C21 1.349(7) . ?
N11 C12 1.442(7) . ?
N21 C41 1.320(7) . ?
N21 C13 1.457(7) . ?
C11 C81 1.525(8) . ?
C11 C71 1.533(9) . ?
C11 C61 1.552(7) . ?
C11 C21 1.566(7) . ?
C21 C31 1.391(7) . ?
C31 C41 1.437(7) . ?
C31 H31A 0.9500 . ?
C41 C51 1.564(7) . ?
C51 C111 1.525(8) . ?
C51 C91 1.533(8) . ?
C51 C101 1.539(9) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C12 C22 1.397(8) . ?
C12 C62 1.418(7) . ?
C22 C32 1.404(8) . ?
C22 C72 1.531(7) . ?
C32 C42 1.387(7) . ?
C32 H32A 0.9500 . ?
C42 C52 1.363(8) . ?
C42 H42A 0.9500 . ?
C52 C62 1.402(8) . ?
C52 H52A 0.9500 . ?
C62 C102 1.512(8) . ?
C72 C82 1.516(9) . ?
C72 C92 1.516(8) . ?
C72 H72A 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C102 C112 1.521(7) . ?
C102 C122 1.550(8) . ?
C102 H10D 1.0000 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C13 C63 1.392(8) . ?
C13 C23 1.413(8) . ?
C23 C33 1.401(8) . ?
C23 C73 1.522(9) . ?
C33 C43 1.368(9) . ?
C33 H33A 0.9500 . ?
C43 C53 1.386(8) . ?
C43 H43A 0.9500 . ?
C53 C63 1.406(7) . ?
C53 H53A 0.9500 . ?
C63 C103 1.536(8) . ?
C73 C83 1.521(9) . ?
C73 C93 1.546(9) . ?
C73 H73A 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C103 C123 1.520(8) . ?
C103 C113 1.532(8) . ?
C103 H10E 1.0000 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
N211 C221 1.341(7) . ?
N211 C212 1.457(7) . ?
N221 C241 1.362(7) . ?
N221 C213 1.435(7) . ?
C211 C261 1.510(8) . ?
C211 C271 1.543(9) . ?
C211 C281 1.550(8) . ?
C211 C221 1.575(8) . ?
C221 C231 1.417(8) . ?
C231 C241 1.381(8) . ?
C231 H23A 0.9500 . ?
C241 C251 1.566(7) . ?
C251 C291 1.525(8) . ?
C251 C301 1.541(7) . ?
C251 C311 1.549(7) . ?
C261 H26A 0.9800 . ?
C261 H26B 0.9800 . ?
C261 H26C 0.9800 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C291 H29A 0.9800 . ?
C291 H29B 0.9800 . ?
C291 H29C 0.9800 . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C311 H31B 0.9800 . ?
C311 H31C 0.9800 . ?
C311 H31D 0.9800 . ?
C212 C262 1.397(8) . ?
C212 C222 1.420(8) . ?
C222 C232 1.402(8) . ?
C222 C272 1.506(8) . ?
C232 C242 1.354(8) . ?
C232 H23B 0.9500 . ?
C242 C252 1.386(8) . ?
C242 H24A 0.9500 . ?
C252 C262 1.407(8) . ?
C252 H25A 0.9500 . ?
C262 C302 1.517(8) . ?
C272 C292 1.511(8) . ?
C272 C282 1.533(8) . ?
C272 H27D 1.0000 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C292 H29D 0.9800 . ?
C292 H29E 0.9800 . ?
C292 H29F 0.9800 . ?
C302 C312 1.515(8) . ?
C302 C322 1.527(8) . ?
C302 H30D 1.0000 . ?
C312 H31E 0.9800 . ?
C312 H31F 0.9800 . ?
C312 H31G 0.9800 . ?
C322 H32B 0.9800 . ?
C322 H32C 0.9800 . ?
C322 H32D 0.9800 . ?
C213 C263 1.410(7) . ?
C213 C223 1.414(8) . ?
C223 C233 1.382(8) . ?
C223 C273 1.524(7) . ?
C233 C243 1.371(8) . ?
C233 H23C 0.9500 . ?
C243 C253 1.386(8) . ?
C243 H24B 0.9500 . ?
C253 C263 1.388(8) . ?
C253 H25B 0.9500 . ?
C263 C303 1.511(8) . ?
C273 C293 1.529(8) . ?
C273 C283 1.528(7) . ?
C273 H27E 1.0000 . ?
C283 H28G 0.9800 . ?
C283 H28H 0.9800 . ?
C283 H28I 0.9800 . ?
C293 H29G 0.9800 . ?
C293 H29H 0.9800 . ?
C293 H29I 0.9800 . ?
C303 C323 1.525(7) . ?
C303 C313 1.532(7) . ?
C303 H30E 1.0000 . ?
C313 H31H 0.9800 . ?
C313 H31I 0.9800 . ?
C313 H31J 0.9800 . ?
C323 H32E 0.9800 . ?
C323 H32F 0.9800 . ?
C323 H32G 0.9800 . ?
N14 N24 1.337(6) . ?
N24 N34 1.297(6) . ?
N34 C14 1.477(7) . ?
C14 C34 1.505(7) . ?
C14 C24 1.535(8) . ?
C14 C44 1.544(7) . ?
C24 C54 1.538(8) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C34 C64 1.542(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C44 C74 1.548(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C54 C94 1.511(8) . ?
C54 C84 1.531(8) . ?
C54 H54A 1.0000 . ?
C64 C94 1.518(9) . ?
C64 C104 1.545(8) . ?
C64 H64A 1.0000 . ?
C74 C104 1.499(8) . ?
C74 C84 1.524(9) . ?
C74 H74A 1.0000 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C104 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C15 C25 1.508(12) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C25 C35 1.443(12) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C35 C45 1.491(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C45 C55 1.480(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C16 C26 1.469(18) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C26 C36 1.451(18) . ?
C26 H26D 0.9900 . ?
C26 H26E 0.9900 . ?
C36 C46 1.477(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C46 C56 1.47(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C16' C26' 1.49(2) . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C26' C36' 1.483(18) . ?
C26' H26F 0.9900 . ?
C26' H26G 0.9900 . ?
C36' C46' 1.479(19) . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
C46' C56' 1.50(2) . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?
C56' H56G 0.9800 . ?
C56' H56D 0.9800 . ?
C56' H56E 0.9800 . ?
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 143.8(4) . . . . ?
N21 Fe1 N11 C21 -30.0(4) . . . . ?
N14 Fe1 N11 C12 -47.5(5) . . . . ?
N21 Fe1 N11 C12 138.6(4) . . . . ?
N14 Fe1 N21 C41 -152.3(4) . . . . ?
N11 Fe1 N21 C41 22.2(5) . . . . ?
N14 Fe1 N21 C13 24.7(5) . . . . ?
N11 Fe1 N21 C13 -160.8(4) . . . . ?
C12 N11 C21 C31 -150.2(5) . . . . ?
Fe1 N11 C21 C31 18.0(7) . . . . ?
C12 N11 C21 C11 36.5(8) . . . . ?
Fe1 N11 C21 C11 -155.4(4) . . . . ?
C81 C11 C21 N11 -151.0(5) . . . . ?
C71 C11 C21 N11 90.4(6) . . . . ?
C61 C11 C21 N11 -28.7(8) . . . . ?
C81 C11 C21 C31 35.2(7) . . . . ?
C71 C11 C21 C31 -83.4(6) . . . . ?
C61 C11 C21 C31 157.5(5) . . . . ?
N11 C21 C31 C41 12.8(10) . . . . ?
C11 C21 C31 C41 -173.3(6) . . . . ?
C13 N21 C41 C31 -179.0(5) . . . . ?
Fe1 N21 C41 C31 -2.2(8) . . . . ?
C13 N21 C41 C51 2.9(9) . . . . ?
Fe1 N21 C41 C51 179.7(5) . . . . ?
C21 C31 C41 N21 -22.1(10) . . . . ?
C21 C31 C41 C51 156.3(6) . . . . ?
N21 C41 C51 C111 119.0(6) . . . . ?
C31 C41 C51 C111 -59.3(6) . . . . ?
N21 C41 C51 C91 -0.9(9) . . . . ?
C31 C41 C51 C91 -179.2(5) . . . . ?
N21 C41 C51 C101 -122.1(6) . . . . ?
C31 C41 C51 C101 59.6(6) . . . . ?
C21 N11 C12 C22 72.4(7) . . . . ?
Fe1 N11 C12 C22 -95.8(5) . . . . ?
C21 N11 C12 C62 -112.2(6) . . . . ?
Fe1 N11 C12 C62 79.7(5) . . . . ?
C62 C12 C22 C32 5.0(8) . . . . ?
N11 C12 C22 C32 -179.6(5) . . . . ?
C62 C12 C22 C72 -174.2(5) . . . . ?
N11 C12 C22 C72 1.3(7) . . . . ?
C12 C22 C32 C42 -3.4(8) . . . . ?
C72 C22 C32 C42 175.8(5) . . . . ?
C22 C32 C42 C52 0.3(8) . . . . ?
C32 C42 C52 C62 1.4(9) . . . . ?
C42 C52 C62 C12 0.1(8) . . . . ?
C42 C52 C62 C102 176.4(5) . . . . ?
C22 C12 C62 C52 -3.3(7) . . . . ?
N11 C12 C62 C52 -178.7(5) . . . . ?
C22 C12 C62 C102 -179.5(5) . . . . ?
N11 C12 C62 C102 5.1(8) . . . . ?
C12 C22 C72 C82 126.2(6) . . . . ?
C32 C22 C72 C82 -53.0(6) . . . . ?
C12 C22 C72 C92 -109.6(6) . . . . ?
C32 C22 C72 C92 71.2(7) . . . . ?
C52 C62 C102 C112 65.3(6) . . . . ?
C12 C62 C102 C112 -118.6(5) . . . . ?
C52 C62 C102 C122 -56.9(7) . . . . ?
C12 C62 C102 C122 119.2(5) . . . . ?
C41 N21 C13 C63 -96.4(7) . . . . ?
Fe1 N21 C13 C63 86.8(5) . . . . ?
C41 N21 C13 C23 86.9(7) . . . . ?
Fe1 N21 C13 C23 -89.9(5) . . . . ?
C63 C13 C23 C33 4.7(8) . . . . ?
N21 C13 C23 C33 -178.6(5) . . . . ?
C63 C13 C23 C73 -173.2(5) . . . . ?
N21 C13 C23 C73 3.5(8) . . . . ?
C13 C23 C33 C43 -0.4(8) . . . . ?
C73 C23 C33 C43 177.5(5) . . . . ?
C23 C33 C43 C53 -3.2(9) . . . . ?
C33 C43 C53 C63 2.8(8) . . . . ?
C23 C13 C63 C53 -5.1(7) . . . . ?
N21 C13 C63 C53 178.3(4) . . . . ?
C23 C13 C63 C103 177.0(5) . . . . ?
N21 C13 C63 C103 0.4(8) . . . . ?
C43 C53 C63 C13 1.3(8) . . . . ?
C43 C53 C63 C103 179.4(5) . . . . ?
C33 C23 C73 C83 -66.4(7) . . . . ?
C13 C23 C73 C83 111.4(6) . . . . ?
C33 C23 C73 C93 56.2(7) . . . . ?
C13 C23 C73 C93 -126.0(6) . . . . ?
C13 C63 C103 C123 -120.0(6) . . . . ?
C53 C63 C103 C123 62.0(6) . . . . ?
C13 C63 C103 C113 118.2(6) . . . . ?
C53 C63 C103 C113 -59.8(7) . . . . ?
N221 Fe2 N211 C221 -12.2(4) . . . . ?
N14 Fe2 N211 C221 129.5(4) . . . . ?
N34 Fe2 N211 C221 -154.5(4) . . . . ?
N221 Fe2 N211 C212 163.7(3) . . . . ?
N14 Fe2 N211 C212 -54.5(4) . . . . ?
N34 Fe2 N211 C212 21.4(5) . . . . ?
N211 Fe2 N221 C241 17.9(4) . . . . ?
N14 Fe2 N221 C241 -112.8(4) . . . . ?
N34 Fe2 N221 C241 170.6(3) . . . . ?
N211 Fe2 N221 C213 -157.3(3) . . . . ?
N14 Fe2 N221 C213 72.1(4) . . . . ?
N34 Fe2 N221 C213 -4.5(4) . . . . ?
C212 N211 C221 C231 -175.8(5) . . . . ?
Fe2 N211 C221 C231 -0.1(7) . . . . ?
C212 N211 C221 C211 0.5(8) . . . . ?
Fe2 N211 C221 C211 176.1(4) . . . . ?
C261 C211 C221 N211 -110.9(6) . . . . ?
C271 C211 C221 N211 9.7(8) . . . . ?
C281 C211 C221 N211 130.4(6) . . . . ?
C261 C211 C221 C231 65.6(6) . . . . ?
C271 C211 C221 C231 -173.9(5) . . . . ?
C281 C211 C221 C231 -53.2(6) . . . . ?
N211 C221 C231 C241 14.9(10) . . . . ?
C211 C221 C231 C241 -161.9(6) . . . . ?
C213 N221 C241 C231 162.7(5) . . . . ?
Fe2 N221 C241 C231 -11.7(7) . . . . ?
C213 N221 C241 C251 -20.6(8) . . . . ?
Fe2 N221 C241 C251 164.9(4) . . . . ?
C221 C231 C241 N221 -8.0(10) . . . . ?
C221 C231 C241 C251 175.0(6) . . . . ?
N221 C241 C251 C291 7.0(7) . . . . ?
C231 C241 C251 C291 -176.1(5) . . . . ?
N221 C241 C251 C301 130.9(5) . . . . ?
C231 C241 C251 C301 -52.2(6) . . . . ?
N221 C241 C251 C311 -112.2(6) . . . . ?
C231 C241 C251 C311 64.7(6) . . . . ?
C221 N211 C212 C262 -95.5(6) . . . . ?
Fe2 N211 C212 C262 88.5(5) . . . . ?
C221 N211 C212 C222 86.9(7) . . . . ?
Fe2 N211 C212 C222 -89.1(5) . . . . ?
C262 C212 C222 C232 4.8(8) . . . . ?
N211 C212 C222 C232 -177.6(5) . . . . ?
C262 C212 C222 C272 -171.5(5) . . . . ?
N211 C212 C222 C272 6.1(8) . . . . ?
C212 C222 C232 C242 0.1(9) . . . . ?
C272 C222 C232 C242 176.5(6) . . . . ?
C222 C232 C242 C252 -3.6(10) . . . . ?
C232 C242 C252 C262 2.3(10) . . . . ?
C222 C212 C262 C252 -6.0(8) . . . . ?
N211 C212 C262 C252 176.4(5) . . . . ?
C222 C212 C262 C302 172.3(5) . . . . ?
N211 C212 C262 C302 -5.3(8) . . . . ?
C242 C252 C262 C212 2.5(9) . . . . ?
C242 C252 C262 C302 -175.8(6) . . . . ?
C232 C222 C272 C292 48.5(7) . . . . ?
C212 C222 C272 C292 -135.4(6) . . . . ?
C232 C222 C272 C282 -72.6(7) . . . . ?
C212 C222 C272 C282 103.5(6) . . . . ?
C212 C262 C302 C312 -138.6(6) . . . . ?
C252 C262 C302 C312 39.7(8) . . . . ?
C212 C262 C302 C322 96.0(7) . . . . ?
C252 C262 C302 C322 -85.8(7) . . . . ?
C241 N221 C213 C263 -70.5(7) . . . . ?
Fe2 N221 C213 C263 104.3(4) . . . . ?
C241 N221 C213 C223 115.3(6) . . . . ?
Fe2 N221 C213 C223 -69.8(5) . . . . ?
C263 C213 C223 C233 -2.6(7) . . . . ?
N221 C213 C223 C233 171.5(4) . . . . ?
C263 C213 C223 C273 173.9(4) . . . . ?
N221 C213 C223 C273 -12.0(7) . . . . ?
C213 C223 C233 C243 0.9(7) . . . . ?
C273 C223 C233 C243 -175.8(5) . . . . ?
C223 C233 C243 C253 0.9(7) . . . . ?
C233 C243 C253 C263 -1.0(7) . . . . ?
C243 C253 C263 C213 -0.8(7) . . . . ?
C243 C253 C263 C303 178.9(5) . . . . ?
C223 C213 C263 C253 2.6(7) . . . . ?
N221 C213 C263 C253 -171.6(4) . . . . ?
C223 C213 C263 C303 -177.1(5) . . . . ?
N221 C213 C263 C303 8.7(7) . . . . ?
C233 C223 C273 C293 72.0(6) . . . . ?
C213 C223 C273 C293 -104.5(6) . . . . ?
C233 C223 C273 C283 -50.1(7) . . . . ?
C213 C223 C273 C283 133.4(5) . . . . ?
C253 C263 C303 C323 -48.7(6) . . . . ?
C213 C263 C303 C323 131.0(5) . . . . ?
C253 C263 C303 C313 74.8(6) . . . . ?
C213 C263 C303 C313 -105.4(6) . . . . ?
N11 Fe1 N14 N24 150.2(3) . . . . ?
N21 Fe1 N14 N24 -37.5(4) . . . . ?
N11 Fe1 N14 Fe2 -5.5(11) . . . . ?
N21 Fe1 N14 Fe2 166.8(8) . . . . ?
N221 Fe2 N14 N24 -101.8(3) . . . . ?
N211 Fe2 N14 N24 134.3(3) . . . . ?
N34 Fe2 N14 N24 1.0(3) . . . . ?
N221 Fe2 N14 Fe1 54.7(10) . . . . ?
N211 Fe2 N14 Fe1 -69.3(10) . . . . ?
N34 Fe2 N14 Fe1 157.5(10) . . . . ?
Fe1 N14 N24 N34 -174.5(3) . . . . ?
Fe2 N14 N24 N34 -1.6(4) . . . . ?
N14 N24 N34 C14 176.5(4) . . . . ?
N14 N24 N34 Fe2 1.6(4) . . . . ?
N221 Fe2 N34 N24 124.7(3) . . . . ?
N211 Fe2 N34 N24 -98.4(4) . . . . ?
N14 Fe2 N34 N24 -1.0(3) . . . . ?
N221 Fe2 N34 C14 -45.6(8) . . . . ?
N211 Fe2 N34 C14 91.4(8) . . . . ?
N14 Fe2 N34 C14 -171.3(8) . . . . ?
N24 N34 C14 C34 -163.2(5) . . . . ?
Fe2 N34 C14 C34 6.1(10) . . . . ?
N24 N34 C14 C24 -43.7(6) . . . . ?
Fe2 N34 C14 C24 125.5(7) . . . . ?
N24 N34 C14 C44 76.8(6) . . . . ?
Fe2 N34 C14 C44 -114.0(7) . . . . ?
N34 C14 C24 C54 -175.8(4) . . . . ?
C34 C14 C24 C54 -57.4(6) . . . . ?
C44 C14 C24 C54 61.2(6) . . . . ?
N34 C14 C34 C64 178.4(5) . . . . ?
C24 C14 C34 C64 57.3(6) . . . . ?
C44 C14 C34 C64 -60.0(6) . . . . ?
N34 C14 C44 C74 176.4(4) . . . . ?
C34 C14 C44 C74 57.6(6) . . . . ?
C24 C14 C44 C74 -60.8(6) . . . . ?
C14 C24 C54 C94 59.5(6) . . . . ?
C14 C24 C54 C84 -60.8(6) . . . . ?
C14 C34 C64 C94 -59.7(6) . . . . ?
C14 C34 C64 C104 60.8(6) . . . . ?
C14 C44 C74 C104 -58.6(6) . . . . ?
C14 C44 C74 C84 61.1(6) . . . . ?
C104 C74 C84 C54 60.8(6) . . . . ?
C44 C74 C84 C54 -60.1(6) . . . . ?
C94 C54 C84 C74 -61.2(6) . . . . ?
C24 C54 C84 C74 59.5(6) . . . . ?
C84 C54 C94 C64 59.9(6) . . . . ?
C24 C54 C94 C64 -60.1(6) . . . . ?
C34 C64 C94 C54 59.8(6) . . . . ?
C104 C64 C94 C54 -59.4(6) . . . . ?
C84 C74 C104 C64 -59.8(6) . . . . ?
C44 C74 C104 C64 60.3(7) . . . . ?
C94 C64 C104 C74 60.2(6) . . . . ?
C34 C64 C104 C74 -60.3(6) . . . . ?
C15 C25 C35 C45 179.5(9) . . . . ?
C25 C35 C45 C55 -179.5(9) . . . . ?
C16 C26 C36 C46 -167(3) . . . . ?
C26 C36 C46 C56 -179(2) . . . . ?
C16' C26' C36' C46' 179(2) . . . . ?
C26' C36' C46' C56' 167(3) . . . . ?
