#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:14:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179886 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/82/7018240.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_7018240
loop_
_publ_author_name
'Zlatogorsky, Sergey'
'Ingleson, Michael J.'
_publ_section_title
;
 Synthesis and solvent dependent reactivity of chelating
 bis-N-heterocyclic carbene complexes of Fe((II)) hydrides.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2685
_journal_page_last               2693
_journal_paper_doi               10.1039/c2dt12048h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C40 H40 Fe N4 O3'
_chemical_formula_sum            'C40 H40 Fe N4 O3'
_chemical_formula_weight         680.61
_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                 99.984(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6580(5)
_cell_length_b                   19.9015(7)
_cell_length_c                   17.2833(11)
_cell_measurement_reflns_used    7240
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4801
_cell_measurement_theta_min      2.9232
_cell_volume                     3610.4(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur 2'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20832
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.9555
_exptl_absorpt_correction_T_min  0.9136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0443
_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)+(0.0411P)²+2.7105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                4936
_reflns_number_total             6356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12048h.txt
_cod_data_source_block           c:\workdo~1\crystals\omji78~1\fromch~1\omji78
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7018240
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 0.35393(3) 0.777004(17) 0.77465(2) 0.01723(11) Uani 1 1 d . . .
N1 N 0.32602(19) 0.74230(10) 0.60730(12) 0.0204(5) Uani 1 1 d . . .
N2 N 0.14184(19) 0.77104(9) 0.62720(12) 0.0173(4) Uani 1 1 d . . .
N3 N 0.48443(19) 0.67931(10) 0.68791(12) 0.0199(5) Uani 1 1 d . . .
N4 N 0.51044(18) 0.64626(10) 0.80628(12) 0.0182(5) Uani 1 1 d . . .
O1 O 0.48242(17) 0.80717(9) 0.93348(11) 0.0268(4) Uani 1 1 d . . .
O2 O 0.4378(2) 0.90690(10) 0.72629(13) 0.0372(5) Uani 1 1 d . . .
O3 O 0.12803(17) 0.76875(10) 0.84941(11) 0.0300(5) Uani 1 1 d . . .
C1 C 0.4350(2) 0.79272(12) 0.87054(16) 0.0196(6) Uani 1 1 d . . .
C2 C 0.4061(3) 0.85575(15) 0.74300(16) 0.0282(6) Uani 1 1 d . . .
C3 C 0.2128(2) 0.76999(12) 0.81563(15) 0.0208(6) Uani 1 1 d . . .
C4 C 0.2643(2) 0.76180(12) 0.66591(15) 0.0179(5) Uani 1 1 d . . .
C5 C 0.2479(2) 0.74085(13) 0.53464(15) 0.0233(6) Uani 1 1 d . . .
H5 H 0.2715 0.7294 0.4858 0.028 Uiso 1 1 calc R . .
C6 C 0.1325(2) 0.75888(12) 0.54732(15) 0.0218(6) Uani 1 1 d . . .
H6 H 0.0577 0.7627 0.5087 0.026 Uiso 1 1 calc R . .
C7 C 0.4602(2) 0.72500(14) 0.62218(15) 0.0241(6) Uani 1 1 d . . .
H7A H 0.4838 0.7036 0.5750 0.029 Uiso 1 1 calc R . .
H7B H 0.5122 0.7661 0.6341 0.029 Uiso 1 1 calc R . .
C8 C 0.4571(2) 0.69745(12) 0.75910(15) 0.0186(5) Uani 1 1 d . . .
C9 C 0.5663(2) 0.59832(13) 0.76446(16) 0.0238(6) Uani 1 1 d . . .
H9 H 0.6085 0.5585 0.7851 0.029 Uiso 1 1 calc R . .
C10 C 0.5494(2) 0.61900(13) 0.68997(16) 0.0250(6) Uani 1 1 d . . .
H10 H 0.5764 0.5968 0.6470 0.030 Uiso 1 1 calc R . .
C11 C 0.0306(2) 0.78519(12) 0.66180(15) 0.0205(6) Uani 1 1 d . . .
C12 C -0.0544(2) 0.73228(13) 0.66775(15) 0.0230(6) Uani 1 1 d . . .
C13 C -0.1612(2) 0.74712(14) 0.70019(16) 0.0275(6) Uani 1 1 d . . .
H13 H -0.2203 0.7124 0.7054 0.033 Uiso 1 1 calc R . .
C14 C -0.1838(3) 0.81100(15) 0.72506(16) 0.0305(7) Uani 1 1 d . . .
H14 H -0.2571 0.8198 0.7478 0.037 Uiso 1 1 calc R . .
C15 C -0.1002(3) 0.86211(14) 0.71694(16) 0.0285(7) Uani 1 1 d . . .
H15 H -0.1173 0.9061 0.7336 0.034 Uiso 1 1 calc R . .
C16 C 0.0094(2) 0.85077(13) 0.68473(15) 0.0239(6) Uani 1 1 d . . .
C17 C -0.0298(3) 0.66137(13) 0.64195(16) 0.0259(6) Uani 1 1 d . . .
H17 H 0.0084 0.6649 0.5932 0.031 Uiso 1 1 calc R . .
C18 C -0.1501(3) 0.61836(15) 0.62229(19) 0.0369(7) Uani 1 1 d . . .
H18A H -0.1297 0.5764 0.5975 0.055 Uiso 1 1 calc R . .
H18B H -0.2150 0.6430 0.5861 0.055 Uiso 1 1 calc R . .
H18C H -0.1826 0.6081 0.6706 0.055 Uiso 1 1 calc R . .
C19 C 0.0671(3) 0.62601(14) 0.70404(18) 0.0330(7) Uani 1 1 d . . .
H19A H 0.1469 0.6516 0.7129 0.050 Uiso 1 1 calc R . .
H19B H 0.0830 0.5807 0.6859 0.050 Uiso 1 1 calc R . .
H19C H 0.0335 0.6231 0.7533 0.050 Uiso 1 1 calc R . .
C20 C 0.0961(3) 0.90842(13) 0.67177(17) 0.0278(6) Uani 1 1 d . . .
H20 H 0.1789 0.8889 0.6629 0.033 Uiso 1 1 calc R . .
C21 C 0.0378(3) 0.94673(15) 0.59734(19) 0.0389(8) Uani 1 1 d . . .
H21A H 0.0282 0.9163 0.5521 0.058 Uiso 1 1 calc R . .
H21B H 0.0938 0.9841 0.5890 0.058 Uiso 1 1 calc R . .
H21C H -0.0459 0.9643 0.6033 0.058 Uiso 1 1 calc R . .
C22 C 0.1240(3) 0.95533(16) 0.7420(2) 0.0448(8) Uani 1 1 d . . .
H22A H 0.0454 0.9781 0.7493 0.067 Uiso 1 1 calc R . .
H22B H 0.1872 0.9888 0.7329 0.067 Uiso 1 1 calc R . .
H22C H 0.1575 0.9293 0.7893 0.067 Uiso 1 1 calc R . .
C23 C 0.5269(2) 0.64398(12) 0.89089(15) 0.0197(6) Uani 1 1 d . . .
C24 C 0.4303(2) 0.61587(12) 0.92583(16) 0.0216(6) Uani 1 1 d . . .
C25 C 0.4546(3) 0.60999(13) 1.00740(16) 0.0270(6) Uani 1 1 d . . .
H25 H 0.3911 0.5918 1.0337 0.032 Uiso 1 1 calc R . .
C26 C 0.5700(3) 0.63030(13) 1.05076(16) 0.0282(6) Uani 1 1 d . . .
H26 H 0.5860 0.6243 1.1061 0.034 Uiso 1 1 calc R . .
C27 C 0.6618(3) 0.65909(13) 1.01445(16) 0.0266(6) Uani 1 1 d . . .
H27 H 0.7399 0.6734 1.0452 0.032 Uiso 1 1 calc R . .
C28 C 0.6418(2) 0.66756(12) 0.93353(15) 0.0213(6) Uani 1 1 d . . .
C29 C 0.3066(2) 0.59226(12) 0.87646(16) 0.0243(6) Uani 1 1 d . . .
H29 H 0.2873 0.6229 0.8301 0.029 Uiso 1 1 calc R . .
C31 C 0.3194(3) 0.52154(15) 0.8453(2) 0.0423(8) Uani 1 1 d . . .
H31A H 0.3909 0.5200 0.8166 0.063 Uiso 1 1 calc R . .
H31B H 0.2406 0.5092 0.8100 0.063 Uiso 1 1 calc R . .
H31C H 0.3348 0.4899 0.8894 0.063 Uiso 1 1 calc R . .
C30 C 0.1947(3) 0.59531(14) 0.91958(19) 0.0339(7) Uani 1 1 d . . .
H30A H 0.2077 0.5631 0.9631 0.051 Uiso 1 1 calc R . .
H30B H 0.1163 0.5840 0.8833 0.051 Uiso 1 1 calc R . .
H30C H 0.1876 0.6408 0.9402 0.051 Uiso 1 1 calc R . .
C32 C 0.7434(2) 0.69994(14) 0.89401(16) 0.0258(6) Uani 1 1 d . . .
H32 H 0.7039 0.7105 0.8386 0.031 Uiso 1 1 calc R . .
C33 C 0.8547(3) 0.65188(15) 0.89158(18) 0.0349(7) Uani 1 1 d . . .
H33A H 0.8930 0.6392 0.9453 0.052 Uiso 1 1 calc R . .
H33B H 0.9187 0.6741 0.8661 0.052 Uiso 1 1 calc R . .
H33C H 0.8236 0.6115 0.8618 0.052 Uiso 1 1 calc R . .
C34 C 0.7925(3) 0.76587(14) 0.93395(18) 0.0326(7) Uani 1 1 d . . .
H34A H 0.7215 0.7974 0.9321 0.049 Uiso 1 1 calc R . .
H34B H 0.8570 0.7853 0.9065 0.049 Uiso 1 1 calc R . .
H34C H 0.8305 0.7570 0.9888 0.049 Uiso 1 1 calc R . .
C50A C 0.2483(5) 0.5630(3) 0.5545(3) 0.048(3) Uani 0.50 1 d PG A 1
C51A C 0.2895(6) 0.5116(3) 0.6072(3) 0.039(2) Uani 0.50 1 d PG A 1
C52 C 0.3810(6) 0.4663(3) 0.5913(3) 0.072(3) Uani 0.50 1 d PG A 1
C53 C 0.4313(6) 0.4725(3) 0.5226(4) 0.104(4) Uani 0.50 1 d PG . 1
C54 C 0.3902(7) 0.5239(3) 0.4699(3) 0.100(4) Uani 0.50 1 d PG . 1
C55 C 0.2986(6) 0.5692(2) 0.4859(3) 0.057(2) Uani 0.50 1 d PG A 1
C50B C 0.2680(6) 0.5563(4) 0.5478(6) 0.145(10) Uani 0.50 1 d PG B 2
C51B C 0.2972(6) 0.5033(5) 0.6002(5) 0.144(9) Uani 0.50 1 d PG B 2
C56 C 0.2049(9) 0.4556(3) 0.6081(4) 0.081(3) Uani 0.50 1 d PG B 2
C57 C 0.0835(7) 0.4610(3) 0.5636(4) 0.087(3) Uani 0.50 1 d PG . 2
C58 C 0.0544(5) 0.5140(4) 0.5112(4) 0.081(3) Uani 0.50 1 d PG . 2
C59 C 0.1466(7) 0.5616(3) 0.5033(4) 0.074(3) Uani 0.50 1 d PG B 2
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_
_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
C1 Fe1 C3 87.11(11) . .
C1 Fe1 C2 90.25(12) . .
C3 Fe1 C2 121.55(12) . .
C1 Fe1 C8 94.40(11) . .
C3 Fe1 C8 121.48(11) . .
C2 Fe1 C8 116.95(11) . .
C1 Fe1 C4 178.41(11) . .
C3 Fe1 C4 93.68(11) . .
C2 Fe1 C4 88.16(11) . .
C8 Fe1 C4 86.36(10) . .
C4 N1 C5 113.0(2) . .
C4 N1 C7 121.8(2) . .
C5 N1 C7 125.2(2) . .
C4 N2 C6 111.1(2) . .
C4 N2 C11 127.1(2) . .
C6 N2 C11 121.5(2) . .
C8 N3 C10 113.0(2) . .
C8 N3 C7 120.5(2) . .
C10 N3 C7 126.0(2) . .
C8 N4 C9 111.9(2) . .
C8 N4 C23 126.4(2) . .
C9 N4 C23 121.1(2) . .
O1 C1 Fe1 174.9(2) . .
O2 C2 Fe1 176.6(3) . .
O3 C3 Fe1 172.7(2) . .
N1 C4 N2 102.6(2) . .
N1 C4 Fe1 122.44(18) . .
N2 C4 Fe1 134.79(18) . .
C6 C5 N1 105.8(2) . .
C6 C5 H5 127.1 . .
N1 C5 H5 127.1 . .
C5 C6 N2 107.5(2) . .
C5 C6 H6 126.2 . .
N2 C6 H6 126.2 . .
N3 C7 N1 109.0(2) . .
N3 C7 H7A 109.9 . .
N1 C7 H7A 109.9 . .
N3 C7 H7B 109.9 . .
N1 C7 H7B 109.9 . .
H7A C7 H7B 108.3 . .
N3 C8 N4 102.1(2) . .
N3 C8 Fe1 123.21(18) . .
N4 C8 Fe1 134.54(19) . .
C10 C9 N4 106.9(2) . .
C10 C9 H9 126.5 . .
N4 C9 H9 126.5 . .
C9 C10 N3 106.0(2) . .
C9 C10 H10 127.0 . .
N3 C10 H10 127.0 . .
C16 C11 C12 122.9(2) . .
C16 C11 N2 119.0(2) . .
C12 C11 N2 118.1(2) . .
C13 C12 C11 117.1(2) . .
C13 C12 C17 120.9(2) . .
C11 C12 C17 122.0(2) . .
C14 C13 C12 121.6(3) . .
C14 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
C15 C14 C13 120.0(3) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C16 121.5(3) . .
C14 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
C11 C16 C15 116.9(2) . .
C11 C16 C20 122.3(2) . .
C15 C16 C20 120.7(2) . .
C12 C17 C19 110.7(2) . .
C12 C17 C18 113.9(2) . .
C19 C17 C18 109.7(2) . .
C12 C17 H17 107.4 . .
C19 C17 H17 107.4 . .
C18 C17 H17 107.4 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C16 C20 C22 112.8(2) . .
C16 C20 C21 109.4(2) . .
C22 C20 C21 111.1(2) . .
C16 C20 H20 107.8 . .
C22 C20 H20 107.8 . .
C21 C20 H20 107.8 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C28 C23 C24 123.4(2) . .
C28 C23 N4 117.8(2) . .
C24 C23 N4 118.7(2) . .
C25 C24 C23 116.7(2) . .
C25 C24 C29 122.3(2) . .
C23 C24 C29 121.0(2) . .
C26 C25 C24 121.0(3) . .
C26 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C27 C26 C25 120.7(3) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
C26 C27 C28 120.9(3) . .
C26 C27 H27 119.6 . .
C28 C27 H27 119.6 . .
C27 C28 C23 117.3(2) . .
C27 C28 C32 120.5(2) . .
C23 C28 C32 122.2(2) . .
C30 C29 C24 113.1(2) . .
C30 C29 C31 109.7(2) . .
C24 C29 C31 111.3(2) . .
C30 C29 H29 107.5 . .
C24 C29 H29 107.5 . .
C31 C29 H29 107.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C32 C33 111.3(2) . .
C28 C32 C34 112.0(2) . .
C33 C32 C34 110.0(2) . .
C28 C32 H32 107.8 . .
C33 C32 H32 107.8 . .
C34 C32 H32 107.8 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C51A C50A C55 120.0 . .
C52 C51A C50A 120.0 . .
C51A C52 C53 120.0 . .
C54 C53 C52 120.0 . .
C54 C53 C54 102.5(7) . 3_666
C52 C53 C54 118.6(8) . 3_666
C55 C54 C53 120.0 . .
C55 C54 C53 134.1(7) . 3_666
C53 C54 C53 77.5(7) . 3_666
C54 C55 C50A 120.0 . .
C51B C50B C59 120.0 . .
C50B C51B C56 120.0 . .
C57 C56 C51B 120.0 . .
C56 C57 C58 120.0 . .
C56 C57 C58 163.3(7) . 3_566
C58 C57 C58 43.9(7) . 3_566
C58 C58 C59 152.1(12) 3_566 .
C58 C58 C57 87.4(12) 3_566 .
C59 C58 C57 120.0 . .
C58 C58 C57 48.7(4) 3_566 3_566
C59 C58 C57 103.7(10) . 3_566
C57 C58 C57 136.1(10) . 3_566
C58 C59 C50B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C1 1.759(3) .
Fe1 C3 1.775(3) .
Fe1 C2 1.781(3) .
Fe1 C8 1.973(3) .
Fe1 C4 1.978(3) .
N1 C4 1.357(3) .
N1 C5 1.381(3) .
N1 C7 1.450(3) .
N2 C4 1.372(3) .
N2 C6 1.388(3) .
N2 C11 1.445(3) .
N3 C8 1.361(3) .
N3 C10 1.383(3) .
N3 C7 1.443(3) .
N4 C8 1.366(3) .
N4 C9 1.391(3) .
N4 C23 1.443(3) .
O1 C1 1.154(3) .
O2 C2 1.126(3) .
O3 C3 1.158(3) .
C5 C6 1.336(4) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C9 C10 1.334(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C16 1.394(4) .
C11 C12 1.405(4) .
C12 C13 1.385(4) .
C12 C17 1.517(4) .
C13 C14 1.377(4) .
C13 H13 0.9500 .
C14 C15 1.375(4) .
C14 H14 0.9500 .
C15 C16 1.397(4) .
C15 H15 0.9500 .
C16 C20 1.514(4) .
C17 C19 1.526(4) .
C17 C18 1.530(4) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C22 1.520(4) .
C20 C21 1.532(4) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C28 1.396(4) .
C23 C24 1.398(4) .
C24 C25 1.394(4) .
C24 C29 1.515(4) .
C25 C26 1.385(4) .
C25 H25 0.9500 .
C26 C27 1.376(4) .
C26 H26 0.9500 .
C27 C28 1.388(4) .
C27 H27 0.9500 .
C28 C32 1.520(4) .
C29 C30 1.513(4) .
C29 C31 1.521(4) .
C29 H29 1.0000 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C32 C33 1.530(4) .
C32 C34 1.532(4) .
C32 H32 1.0000 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C50A C51A 1.3900 .
C50A C55 1.3900 .
C51A C52 1.3900 .
C52 C53 1.3900 .
C53 C54 1.3900 .
C53 C54 1.886(13) 3_666
C54 C55 1.3900 .
C54 C53 1.886(14) 3_666
C50B C51B 1.3900 .
C50B C59 1.3900 .
C51B C56 1.3900 .
C56 C57 1.3900 .
C57 C58 1.3900 .
C57 C58 1.849(18) 3_566
C58 C58 1.283(11) 3_566
C58 C59 1.3900 .
C58 C57 1.849(12) 3_566
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_4
C3 Fe1 C1 O1 -61(3) . .
C2 Fe1 C1 O1 61(3) . .
C8 Fe1 C1 O1 178(100) . .
C4 Fe1 C1 O1 59(5) . .
C1 Fe1 C2 O2 -43(4) . .
C3 Fe1 C2 O2 44(4) . .
C8 Fe1 C2 O2 -138(4) . .
C4 Fe1 C2 O2 137(4) . .
C1 Fe1 C3 O3 16.0(18) . .
C2 Fe1 C3 O3 -72.5(18) . .
C8 Fe1 C3 O3 109.4(18) . .
C4 Fe1 C3 O3 -162.6(18) . .
C5 N1 C4 N2 1.5(3) . .
C7 N1 C4 N2 -178.3(2) . .
C5 N1 C4 Fe1 -174.11(17) . .
C7 N1 C4 Fe1 6.1(3) . .
C6 N2 C4 N1 -1.5(3) . .
C11 N2 C4 N1 172.9(2) . .
C6 N2 C4 Fe1 173.33(19) . .
C11 N2 C4 Fe1 -12.3(4) . .
C1 Fe1 C4 N1 79(4) . .
C3 Fe1 C4 N1 -160.7(2) . .
C2 Fe1 C4 N1 77.8(2) . .
C8 Fe1 C4 N1 -39.4(2) . .
C1 Fe1 C4 N2 -94(4) . .
C3 Fe1 C4 N2 25.3(3) . .
C2 Fe1 C4 N2 -96.2(3) . .
C8 Fe1 C4 N2 146.7(2) . .
C4 N1 C5 C6 -1.0(3) . .
C7 N1 C5 C6 178.8(2) . .
N1 C5 C6 N2 0.0(3) . .
C4 N2 C6 C5 0.9(3) . .
C11 N2 C6 C5 -173.8(2) . .
C8 N3 C7 N1 -58.4(3) . .
C10 N3 C7 N1 130.1(2) . .
C4 N1 C7 N3 48.3(3) . .
C5 N1 C7 N3 -131.5(2) . .
C10 N3 C8 N4 1.2(3) . .
C7 N3 C8 N4 -171.3(2) . .
C10 N3 C8 Fe1 -175.11(17) . .
C7 N3 C8 Fe1 12.4(3) . .
C9 N4 C8 N3 -0.9(3) . .
C23 N4 C8 N3 170.2(2) . .
C9 N4 C8 Fe1 174.8(2) . .
C23 N4 C8 Fe1 -14.1(4) . .
C1 Fe1 C8 N3 -148.3(2) . .
C3 Fe1 C8 N3 122.4(2) . .
C2 Fe1 C8 N3 -55.8(2) . .
C4 Fe1 C8 N3 30.3(2) . .
C1 Fe1 C8 N4 36.8(3) . .
C3 Fe1 C8 N4 -52.5(3) . .
C2 Fe1 C8 N4 129.3(2) . .
C4 Fe1 C8 N4 -144.6(3) . .
C8 N4 C9 C10 0.3(3) . .
C23 N4 C9 C10 -171.4(2) . .
N4 C9 C10 N3 0.4(3) . .
C8 N3 C10 C9 -1.1(3) . .
C7 N3 C10 C9 170.9(2) . .
C4 N2 C11 C16 80.2(3) . .
C6 N2 C11 C16 -106.0(3) . .
C4 N2 C11 C12 -102.4(3) . .
C6 N2 C11 C12 71.4(3) . .
C16 C11 C12 C13 -1.9(4) . .
N2 C11 C12 C13 -179.2(2) . .
C16 C11 C12 C17 179.6(2) . .
N2 C11 C12 C17 2.3(4) . .
C11 C12 C13 C14 0.5(4) . .
C17 C12 C13 C14 178.9(2) . .
C12 C13 C14 C15 0.9(4) . .
C13 C14 C15 C16 -0.9(4) . .
C12 C11 C16 C15 2.0(4) . .
N2 C11 C16 C15 179.2(2) . .
C12 C11 C16 C20 -174.8(2) . .
N2 C11 C16 C20 2.5(4) . .
C14 C15 C16 C11 -0.5(4) . .
C14 C15 C16 C20 176.3(2) . .
C13 C12 C17 C19 -99.7(3) . .
C11 C12 C17 C19 78.7(3) . .
C13 C12 C17 C18 24.4(4) . .
C11 C12 C17 C18 -157.2(2) . .
C11 C16 C20 C22 -137.7(3) . .
C15 C16 C20 C22 45.7(3) . .
C11 C16 C20 C21 98.1(3) . .
C15 C16 C20 C21 -78.5(3) . .
C8 N4 C23 C28 -91.9(3) . .
C9 N4 C23 C28 78.5(3) . .
C8 N4 C23 C24 90.8(3) . .
C9 N4 C23 C24 -98.8(3) . .
C28 C23 C24 C25 -2.0(4) . .
N4 C23 C24 C25 175.1(2) . .
C28 C23 C24 C29 178.9(2) . .
N4 C23 C24 C29 -3.9(3) . .
C23 C24 C25 C26 -0.9(4) . .
C29 C24 C25 C26 178.2(2) . .
C24 C25 C26 C27 2.4(4) . .
C25 C26 C27 C28 -1.0(4) . .
C26 C27 C28 C23 -1.8(4) . .
C26 C27 C28 C32 179.5(2) . .
C24 C23 C28 C27 3.3(4) . .
N4 C23 C28 C27 -173.8(2) . .
C24 C23 C28 C32 -178.0(2) . .
N4 C23 C28 C32 4.9(3) . .
C25 C24 C29 C30 28.8(3) . .
C23 C24 C29 C30 -152.2(2) . .
C25 C24 C29 C31 -95.3(3) . .
C23 C24 C29 C31 83.7(3) . .
C27 C28 C32 C33 74.3(3) . .
C23 C28 C32 C33 -104.3(3) . .
C27 C28 C32 C34 -49.3(3) . .
C23 C28 C32 C34 132.1(3) . .
C55 C50A C51A C52 0.0 . .
C50A C51A C52 C53 0.0 . .
C51A C52 C53 C54 0.0 . .
C51A C52 C53 C54 126.9(8) . 3_666
C52 C53 C54 C55 0.0 . .
C54 C53 C54 C55 -134.0(8) 3_666 .
C52 C53 C54 C53 134.0(8) . 3_666
C54 C53 C54 C53 0.0(3) 3_666 3_666
C53 C54 C55 C50A 0.0 . .
C53 C54 C55 C50A -102.2(10) 3_666 .
C51A C50A C55 C54 0.0 . .
C59 C50B C51B C56 0.0 . .
C50B C51B C56 C57 0.0 . .
C51B C56 C57 C58 0.0 . .
C51B C56 C57 C58 13(2) . 3_566
C56 C57 C58 C58 174.6(10) . 3_566
C56 C57 C58 C59 0.0 . .
C58 C57 C58 C59 -174.6(10) 3_566 .
C56 C57 C58 C57 174.6(12) . 3_566
C58 C57 C58 C57 0.0(5) 3_566 3_566
C58 C58 C59 C50B -168(2) 3_566 .
C57 C58 C59 C50B 0.0 . .
C57 C58 C59 C50B -176.2(8) 3_566 .
C51B C50B C59 C58 0.0 . .
