#------------------------------------------------------------------------------
#$Date: 2015-08-31 11:59:06 +0300 (Mon, 31 Aug 2015) $
#$Revision: 153827 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/77/7117711.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_7117711
loop_
_publ_author_name
'C. Lichtenberg'
'L. Viciu'
'M. Vogt'
'R. E. Rodriguez-Lugo'
'M. Adelhardt'
'J. Sutter'
'M. M. Khusniyarov'
'K. Meyer'
'B. de Bruin'
'E. Billd'
'H. Grutzmacher'
_publ_section_title
;
 Low-valent iron: an Fe(I) ate compound as a building block for a linear
 trinuclear Fe cluster
;
_journal_name_full               Chem.Commun.
_journal_page_first              13890
_journal_paper_doi               10.1039/C5cc04908C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C51 H39 Fe N2, C7 H8'
_chemical_formula_sum            'C58 H47 Fe N2'
_chemical_formula_weight         827.82
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-01-23
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_audit_update_record
;
2015-06-01 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                103.795(3)
_cell_angle_beta                 93.762(3)
_cell_angle_gamma                92.887(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1232(3)
_cell_length_b                   14.1732(5)
_cell_length_c                   15.1866(5)
_cell_measurement_temperature    104.99(10)
_cell_volume                     2106.63(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      104.99(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21852
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.659
_diffrn_reflns_theta_min         2.954
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95734
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       plate
_exptl_crystal_F_000             870
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         11402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0451P)²+1.5726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1186
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                9794
_reflns_number_total             11402
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc04908c2.cif
_cod_data_source_block           Compound6
_cod_database_code               7117711
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C19(H19), C5(H5), C4(H4), C1(H1), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C23(H23), C24(H24), C26(H26), C11(H11), C9(H9), C8(H8), C25(H25),
 C27(H27), C29(H29), C10(H10), C28(H28), C12(H12), C13(H13), C14(H14), C15(H15),
  C54(H54), C55(H55), C57(H57), C56(H56), C58(H58), C39(H39), C35(H35),
 C42(H42), C45(H45), C41(H41), C36(H36), C38(H38), C37(H37), C44(H44), C43(H43),
  C51(H51), C47(H47), C50(H50), C49(H49), C48(H48)
2.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.02353(3) 0.26328(2) 0.19582(2) 0.01437(7) Uani 1 1 d . . . . .
C20 C -0.11929(19) 0.13093(12) 0.12827(11) 0.0179(3) Uani 1 1 d . . . . .
H20 H -0.1152 0.1167 0.0608 0.021 Uiso 1 1 calc R . . . .
C22 C -0.07628(17) 0.05390(12) 0.26059(11) 0.0146(3) Uani 1 1 d . . . . .
C7 C 0.01897(18) 0.48504(12) 0.16666(11) 0.0167(3) Uani 1 1 d . . . . .
C30 C -0.32728(18) 0.16289(12) 0.38384(12) 0.0191(3) Uani 1 1 d . . . . .
H30 H -0.2941 0.1417 0.4353 0.023 Uiso 1 1 calc R . . . .
C23 C -0.04936(18) -0.02817(12) 0.29243(12) 0.0174(3) Uani 1 1 d . . . . .
H23 H -0.0444 -0.0239 0.3560 0.021 Uiso 1 1 calc R . . . .
C17 C -0.24361(17) 0.17028(12) 0.31652(12) 0.0156(3) Uani 1 1 d . . . . .
C6 C -0.05641(18) 0.41482(12) 0.09778(11) 0.0165(3) Uani 1 1 d . . . . .
C21 C -0.08631(18) 0.04825(12) 0.16680(11) 0.0168(3) Uani 1 1 d . . . . .
C19 C -0.21312(19) 0.20004(12) 0.16101(12) 0.0187(3) Uani 1 1 d . . . . .
H19 H -0.2615 0.2237 0.1117 0.022 Uiso 1 1 calc R . . . .
C24 C -0.0297(2) -0.11606(13) 0.23257(12) 0.0216(4) Uani 1 1 d . . . . .
H24 H -0.0115 -0.1716 0.2549 0.026 Uiso 1 1 calc R . . . .
C26 C -0.0648(2) -0.04085(13) 0.10753(12) 0.0219(4) Uani 1 1 d . . . . .
H26 H -0.0696 -0.0458 0.0439 0.026 Uiso 1 1 calc R . . . .
C18 C -0.29236(18) 0.19834(12) 0.23855(12) 0.0181(3) Uani 1 1 d . . . . .
C11 C -0.16058(19) 0.44543(14) 0.04849(13) 0.0215(4) Uani 1 1 d . . . . .
H11 H -0.2130 0.3986 0.0026 0.026 Uiso 1 1 calc R . . . .
C9 C -0.1127(2) 0.61120(14) 0.13140(14) 0.0271(4) Uani 1 1 d . . . . .
H9 H -0.1310 0.6779 0.1425 0.033 Uiso 1 1 calc R . . . .
C8 C -0.0094(2) 0.58264(13) 0.18179(13) 0.0222(4) Uani 1 1 d . . . . .
H8 H 0.0427 0.6302 0.2272 0.027 Uiso 1 1 calc R . . . .
C25 C -0.0369(2) -0.12203(13) 0.13962(13) 0.0251(4) Uani 1 1 d . . . . .
H25 H -0.0226 -0.1817 0.0981 0.030 Uiso 1 1 calc R . . . .
C27 C -0.4247(2) 0.22279(14) 0.23332(14) 0.0243(4) Uani 1 1 d . . . . .
H27 H -0.4589 0.2438 0.1820 0.029 Uiso 1 1 calc R . . . .
C29 C -0.4587(2) 0.18602(14) 0.37701(14) 0.0245(4) Uani 1 1 d . . . . .
H29 H -0.5152 0.1807 0.4234 0.029 Uiso 1 1 calc R . . . .
C10 C -0.1891(2) 0.54242(14) 0.06496(14) 0.0258(4) Uani 1 1 d . . . . .
H10 H -0.2605 0.5616 0.0309 0.031 Uiso 1 1 calc R . . . .
C28 C -0.5064(2) 0.21684(14) 0.30181(15) 0.0272(4) Uani 1 1 d . . . . .
H28 H -0.5956 0.2340 0.2971 0.033 Uiso 1 1 calc R . . . .
C5 C -0.03340(19) 0.31059(12) 0.07783(11) 0.0179(3) Uani 1 1 d . . . . .
H5 H -0.0960 0.2694 0.0282 0.022 Uiso 1 1 calc R . . . .
C4 C 0.0900(2) 0.26984(13) 0.08882(11) 0.0197(4) Uani 1 1 d . . . . .
H4 H 0.0942 0.2046 0.0460 0.024 Uiso 1 1 calc R . . . .
C3 C 0.2196(2) 0.32570(13) 0.10710(12) 0.0207(4) Uani 1 1 d . . . . .
C12 C 0.3248(2) 0.28983(16) 0.05624(14) 0.0283(4) Uani 1 1 d . . . . .
H12 H 0.3138 0.2274 0.0152 0.034 Uiso 1 1 calc R . . . .
C13 C 0.4446(2) 0.34426(19) 0.06502(16) 0.0353(5) Uani 1 1 d . . . . .
H13 H 0.5143 0.3196 0.0290 0.042 Uiso 1 1 calc R . . . .
C14 C 0.4634(2) 0.43472(19) 0.12622(16) 0.0359(5) Uani 1 1 d . . . . .
H14 H 0.5455 0.4720 0.1322 0.043 Uiso 1 1 calc R . . . .
C2 C 0.23965(19) 0.41670(13) 0.16985(12) 0.0201(4) Uani 1 1 d . . . . .
C15 C 0.3607(2) 0.47034(16) 0.17874(14) 0.0277(4) Uani 1 1 d . . . . .
H15 H 0.3735 0.5319 0.2211 0.033 Uiso 1 1 calc R . . . .
C1 C 0.12644(18) 0.45366(12) 0.22562(11) 0.0175(3) Uani 1 1 d . . . . .
H1 H 0.1603 0.5106 0.2761 0.021 Uiso 1 1 calc R . . . .
C54 C 0.3281(4) 0.8331(4) 0.1436(3) 0.0925(14) Uani 1 1 d . . . . .
H54 H 0.2349 0.8258 0.1287 0.111 Uiso 1 1 calc R . . . .
C55 C 0.3922(5) 0.7569(4) 0.1688(3) 0.0978(14) Uani 1 1 d . . . . .
H55 H 0.3401 0.6998 0.1706 0.117 Uiso 1 1 calc R . . . .
C57 C 0.5922(5) 0.8469(6) 0.1842(3) 0.124(2) Uani 1 1 d . . . . .
H57 H 0.6859 0.8532 0.1963 0.149 Uiso 1 1 calc R . . . .
C53 C 0.3973(5) 0.9188(4) 0.1398(3) 0.1126(19) Uani 1 1 d . . . . .
C56 C 0.5254(6) 0.7604(5) 0.1909(3) 0.125(2) Uani 1 1 d . . . . .
H56 H 0.5685 0.7093 0.2090 0.149 Uiso 1 1 calc R . . . .
C52 C 0.3311(7) 1.0057(4) 0.1077(5) 0.180(4) Uani 1 1 d . . . . .
H52A H 0.2398 0.9848 0.0826 0.270 Uiso 1 1 calc GR . . . .
H52B H 0.3821 1.0239 0.0608 0.270 Uiso 1 1 calc GR . . . .
H52C H 0.3308 1.0619 0.1597 0.270 Uiso 1 1 calc GR . . . .
C58 C 0.5276(5) 0.9286(4) 0.1596(3) 0.0976(15) Uani 1 1 d . . . . .
H58 H 0.5776 0.9867 0.1580 0.117 Uiso 1 1 calc R . . . .
C34 C 0.18468(17) 0.36484(12) 0.53437(11) 0.0141(3) Uani 1 1 d . . . . .
C39 C 0.14372(18) 0.43371(13) 0.60752(12) 0.0181(3) Uani 1 1 d . . . . .
H39 H 0.0538 0.4304 0.6216 0.022 Uiso 1 1 calc R . . . .
C35 C 0.31828(18) 0.37168(13) 0.51708(13) 0.0202(4) Uani 1 1 d . . . . .
H35 H 0.3498 0.3252 0.4684 0.024 Uiso 1 1 calc R . . . .
C42 C 0.27258(18) 0.04173(13) 0.39852(14) 0.0220(4) Uani 1 1 d . . . . .
H42 H 0.2915 -0.0014 0.3433 0.026 Uiso 1 1 calc R . . . .
C45 C 0.21864(19) 0.16868(14) 0.55846(13) 0.0216(4) Uani 1 1 d . . . . .
H45 H 0.2022 0.2126 0.6139 0.026 Uiso 1 1 calc R . . . .
C41 C 0.19844(17) 0.12157(12) 0.39596(12) 0.0172(3) Uani 1 1 d . . . . .
H41 H 0.1681 0.1324 0.3389 0.021 Uiso 1 1 calc R . . . .
C36 C 0.40542(19) 0.44504(14) 0.56972(14) 0.0247(4) Uani 1 1 d . . . . .
H36 H 0.4957 0.4483 0.5565 0.030 Uiso 1 1 calc R . . . .
C40 C 0.16824(17) 0.18567(12) 0.47580(12) 0.0156(3) Uani 1 1 d . . . . .
C38 C 0.2318(2) 0.50738(14) 0.66041(13) 0.0247(4) Uani 1 1 d . . . . .
H38 H 0.2012 0.5534 0.7098 0.030 Uiso 1 1 calc R . . . .
C37 C 0.3627(2) 0.51401(14) 0.64169(14) 0.0252(4) Uani 1 1 d . . . . .
H37 H 0.4226 0.5647 0.6772 0.030 Uiso 1 1 calc R . . . .
C44 C 0.2920(2) 0.08903(15) 0.56100(15) 0.0263(4) Uani 1 1 d . . . . .
H44 H 0.3240 0.0784 0.6178 0.032 Uiso 1 1 calc R . . . .
C43 C 0.31866(19) 0.02485(14) 0.48047(15) 0.0257(4) Uani 1 1 d . . . . .
H43 H 0.3681 -0.0301 0.4819 0.031 Uiso 1 1 calc R . . . .
C46 C -0.04190(17) 0.27929(12) 0.51947(11) 0.0143(3) Uani 1 1 d . . . . .
C51 C -0.07959(18) 0.21865(13) 0.57467(11) 0.0176(3) Uani 1 1 d . . . . .
H51 H -0.0237 0.1694 0.5839 0.021 Uiso 1 1 calc R . . . .
C47 C -0.12837(17) 0.34906(12) 0.50549(12) 0.0175(3) Uani 1 1 d . . . . .
H47 H -0.1057 0.3901 0.4669 0.021 Uiso 1 1 calc R . . . .
C50 C -0.19819(19) 0.22931(14) 0.61657(12) 0.0217(4) Uani 1 1 d . . . . .
H50 H -0.2219 0.1878 0.6546 0.026 Uiso 1 1 calc R . . . .
C49 C -0.28200(19) 0.30006(14) 0.60329(13) 0.0240(4) Uani 1 1 d . . . . .
H49 H -0.3624 0.3077 0.6323 0.029 Uiso 1 1 calc R . . . .
C48 C -0.24631(19) 0.35943(14) 0.54684(13) 0.0226(4) Uani 1 1 d . . . . .
H48 H -0.3034 0.4076 0.5365 0.027 Uiso 1 1 calc R . . . .
C31 C 0.11990(17) 0.37265(12) 0.34959(11) 0.0146(3) Uani 1 1 d . . . . .
H31A H 0.1014 0.4333 0.3937 0.018 Uiso 1 1 calc R . . . .
H31B H 0.2174 0.3695 0.3500 0.018 Uiso 1 1 calc R . . . .
C32 C 0.06423(16) 0.29008(11) 0.37841(11) 0.0128(3) Uani 1 1 d . . . . .
N1 N 0.07018(16) 0.37636(10) 0.26453(9) 0.0177(3) Uani 1 1 d . . . . .
C16 C -0.09948(17) 0.14810(11) 0.32795(11) 0.0138(3) Uani 1 1 d . . . . .
H16 H -0.0787 0.1408 0.3912 0.017 Uiso 1 1 calc R . . . .
C33 C 0.09212(17) 0.27831(11) 0.47650(11) 0.0130(3) Uani 1 1 d . . . . .
N2 N -0.01462(15) 0.23042(10) 0.31314(9) 0.0139(3) Uani 1 1 d . . . . .
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'
Fe Fe 0.3463 0.8444 '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'
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
C19 Fe1 C20 40.42(7) . .
C19 Fe1 C4 116.06(7) . .
C5 Fe1 C20 90.77(7) . .
C5 Fe1 C19 89.04(7) . .
C5 Fe1 C4 40.25(7) . .
C4 Fe1 C20 93.19(7) . .
N1 Fe1 C20 174.51(7) . .
N1 Fe1 C19 141.96(7) . .
N1 Fe1 C5 94.15(7) . .
N1 Fe1 C4 89.00(7) . .
N1 Fe1 N2 81.57(6) . .
N2 Fe1 C20 93.62(6) . .
N2 Fe1 C19 92.71(7) . .
N2 Fe1 C5 174.97(6) . .
N2 Fe1 C4 141.66(7) . .
Fe1 C20 H20 113.2 . .
C21 C20 Fe1 114.92(12) . .
C21 C20 H20 113.2 . .
C19 C20 Fe1 69.38(10) . .
C19 C20 H20 113.2 . .
C19 C20 C21 125.49(16) . .
C23 C22 C21 120.22(15) . .
C23 C22 C16 119.35(14) . .
C21 C22 C16 120.39(14) . .
C6 C7 C1 119.93(15) . .
C8 C7 C6 119.46(17) . .
C8 C7 C1 120.58(16) . .
C17 C30 H30 119.5 . .
C17 C30 C29 121.03(17) . .
C29 C30 H30 119.5 . .
C22 C23 H23 119.6 . .
C24 C23 C22 120.89(16) . .
C24 C23 H23 119.6 . .
C30 C17 C18 120.13(17) . .
C30 C17 C16 119.57(15) . .
C18 C17 C16 120.31(15) . .
C7 C6 C5 122.86(16) . .
C11 C6 C7 118.46(16) . .
C11 C6 C5 118.63(16) . .
C22 C21 C20 123.13(15) . .
C26 C21 C20 118.87(15) . .
C26 C21 C22 118.00(15) . .
Fe1 C19 H19 113.4 . .
C20 C19 Fe1 70.20(10) . .
C20 C19 H19 113.4 . .
C20 C19 C18 124.55(15) . .
C18 C19 Fe1 114.77(12) . .
C18 C19 H19 113.4 . .
C23 C24 H24 120.3 . .
C23 C24 C25 119.39(16) . .
C25 C24 H24 120.3 . .
C21 C26 H26 119.2 . .
C25 C26 C21 121.53(16) . .
C25 C26 H26 119.2 . .
C17 C18 C19 123.32(17) . .
C27 C18 C17 118.09(17) . .
C27 C18 C19 118.56(16) . .
C6 C11 H11 119.2 . .
C10 C11 C6 121.57(18) . .
C10 C11 H11 119.2 . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C10 C9 C8 120.01(17) . .
C7 C8 H8 119.5 . .
C9 C8 C7 120.90(18) . .
C9 C8 H8 119.5 . .
C24 C25 H25 120.0 . .
C26 C25 C24 119.95(16) . .
C26 C25 H25 120.0 . .
C18 C27 H27 119.4 . .
C28 C27 C18 121.11(18) . .
C28 C27 H27 119.4 . .
C30 C29 H29 120.4 . .
C28 C29 C30 119.20(18) . .
C28 C29 H29 120.4 . .
C11 C10 H10 120.2 . .
C9 C10 C11 119.57(19) . .
C9 C10 H10 120.2 . .
C27 C28 H28 119.8 . .
C29 C28 C27 120.39(19) . .
C29 C28 H28 119.8 . .
Fe1 C5 H5 113.8 . .
C6 C5 Fe1 110.22(11) . .
C6 C5 H5 113.8 . .
C4 C5 Fe1 70.33(10) . .
C4 C5 C6 126.25(16) . .
C4 C5 H5 113.8 . .
Fe1 C4 H4 112.3 . .
C5 C4 Fe1 69.42(10) . .
C5 C4 H4 112.3 . .
C5 C4 C3 124.60(16) . .
C3 C4 Fe1 119.47(12) . .
C3 C4 H4 112.3 . .
C12 C3 C4 118.92(18) . .
C12 C3 C2 118.63(19) . .
C2 C3 C4 122.34(17) . .
C3 C12 H12 119.6 . .
C13 C12 C3 120.9(2) . .
C13 C12 H12 119.6 . .
C12 C13 H13 119.9 . .
C12 C13 C14 120.3(2) . .
C14 C13 H13 119.9 . .
C13 C14 H14 120.3 . .
C13 C14 C15 119.5(2) . .
C15 C14 H14 120.3 . .
C3 C2 C1 118.13(16) . .
C15 C2 C3 120.01(18) . .
C15 C2 C1 121.86(17) . .
C14 C15 H15 119.6 . .
C2 C15 C14 120.7(2) . .
C2 C15 H15 119.6 . .
C7 C1 H1 109.2 . .
C2 C1 C7 110.23(14) . .
C2 C1 H1 109.2 . .
N1 C1 C7 109.18(14) . .
N1 C1 C2 109.86(14) . .
N1 C1 H1 109.2 . .
C55 C54 H54 119.2 . .
C53 C54 H54 119.2 . .
C53 C54 C55 121.7(5) . .
C54 C55 H55 118.3 . .
C56 C55 C54 123.4(6) . .
C56 C55 H55 118.3 . .
C56 C57 H57 117.7 . .
C56 C57 C58 124.6(5) . .
C58 C57 H57 117.7 . .
C54 C53 C52 123.9(5) . .
C58 C53 C54 119.2(6) . .
C58 C53 C52 116.8(5) . .
C55 C56 C57 113.2(7) . .
C55 C56 H56 123.4 . .
C57 C56 H56 123.4 . .
C53 C52 H52A 109.5 . .
C53 C52 H52B 109.5 . .
C53 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C57 C58 H58 121.1 . .
C53 C58 C57 117.9(5) . .
C53 C58 H58 121.1 . .
C39 C34 C35 117.27(16) . .
C39 C34 C33 123.34(15) . .
C35 C34 C33 119.26(15) . .
C34 C39 H39 119.3 . .
C38 C39 C34 121.43(17) . .
C38 C39 H39 119.3 . .
C34 C35 H35 119.4 . .
C36 C35 C34 121.11(17) . .
C36 C35 H35 119.4 . .
C41 C42 H42 119.7 . .
C43 C42 H42 119.7 . .
C43 C42 C41 120.63(18) . .
C40 C45 H45 119.3 . .
C44 C45 H45 119.3 . .
C44 C45 C40 121.40(18) . .
C42 C41 H41 119.5 . .
C40 C41 C42 121.04(17) . .
C40 C41 H41 119.5 . .
C35 C36 H36 119.5 . .
C35 C36 C37 120.95(18) . .
C37 C36 H36 119.5 . .
C45 C40 C33 119.36(15) . .
C41 C40 C45 117.52(16) . .
C41 C40 C33 122.93(15) . .
C39 C38 H38 119.7 . .
C37 C38 C39 120.61(18) . .
C37 C38 H38 119.7 . .
C36 C37 H37 120.7 . .
C38 C37 C36 118.62(18) . .
C38 C37 H37 120.7 . .
C45 C44 H44 120.0 . .
C45 C44 C43 120.07(18) . .
C43 C44 H44 120.0 . .
C42 C43 C44 119.31(17) . .
C42 C43 H43 120.3 . .
C44 C43 H43 120.3 . .
C51 C46 C47 117.92(16) . .
C51 C46 C33 124.47(15) . .
C47 C46 C33 117.53(14) . .
C46 C51 H51 119.6 . .
C46 C51 C50 120.83(17) . .
C50 C51 H51 119.6 . .
C46 C47 H47 119.4 . .
C48 C47 C46 121.23(17) . .
C48 C47 H47 119.4 . .
C51 C50 H50 119.7 . .
C49 C50 C51 120.57(17) . .
C49 C50 H50 119.7 . .
C50 C49 H49 120.6 . .
C50 C49 C48 118.88(17) . .
C48 C49 H49 120.6 . .
C47 C48 C49 120.54(18) . .
C47 C48 H48 119.7 . .
C49 C48 H48 119.7 . .
H31A C31 H31B 107.8 . .
C32 C31 H31A 109.0 . .
C32 C31 H31B 109.0 . .
N1 C31 H31A 109.0 . .
N1 C31 H31B 109.0 . .
N1 C31 C32 112.92(15) . .
C31 C32 C33 121.84(14) . .
N2 C32 C31 112.44(14) . .
N2 C32 C33 125.67(14) . .
C1 N1 Fe1 123.96(11) . .
C31 N1 Fe1 115.71(11) . .
C31 N1 C1 117.64(14) . .
C22 C16 C17 109.34(13) . .
C22 C16 H16 109.2 . .
C17 C16 H16 109.2 . .
N2 C16 C22 111.08(13) . .
N2 C16 C17 108.74(13) . .
N2 C16 H16 109.2 . .
C40 C33 C34 105.58(13) . .
C46 C33 C34 108.30(13) . .
C46 C33 C40 114.40(13) . .
C46 C33 C32 107.47(13) . .
C32 C33 C34 110.72(13) . .
C32 C33 C40 110.36(13) . .
C32 N2 Fe1 115.49(11) . .
C32 N2 C16 123.66(14) . .
C16 N2 Fe1 120.69(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C20 2.0686(17) .
Fe1 C19 2.0576(18) .
Fe1 C5 2.0559(16) .
Fe1 C4 2.0680(18) .
Fe1 N1 1.8647(15) .
Fe1 N2 1.9438(14) .
C20 H20 1.0000 .
C20 C21 1.472(2) .
C20 C19 1.426(3) .
C22 C23 1.394(2) .
C22 C21 1.404(2) .
C22 C16 1.515(2) .
C7 C6 1.410(2) .
C7 C8 1.395(2) .
C7 C1 1.515(2) .
C30 H30 0.9500 .
C30 C17 1.389(2) .
C30 C29 1.389(3) .
C23 H23 0.9500 .
C23 C24 1.388(2) .
C17 C18 1.404(2) .
C17 C16 1.515(2) .
C6 C11 1.399(3) .
C6 C5 1.469(2) .
C21 C26 1.401(2) .
C19 H19 1.0000 .
C19 C18 1.472(3) .
C24 H24 0.9500 .
C24 C25 1.391(3) .
C26 H26 0.9500 .
C26 C25 1.387(3) .
C18 C27 1.403(3) .
C11 H11 0.9500 .
C11 C10 1.386(3) .
C9 H9 0.9500 .
C9 C8 1.389(3) .
C9 C10 1.385(3) .
C8 H8 0.9500 .
C25 H25 0.9500 .
C27 H27 0.9500 .
C27 C28 1.386(3) .
C29 H29 0.9500 .
C29 C28 1.384(3) .
C10 H10 0.9500 .
C28 H28 0.9500 .
C5 H5 1.0000 .
C5 C4 1.419(3) .
C4 H4 1.0000 .
C4 C3 1.473(3) .
C3 C12 1.401(3) .
C3 C2 1.405(3) .
C12 H12 0.9500 .
C12 C13 1.386(3) .
C13 H13 0.9500 .
C13 C14 1.388(4) .
C14 H14 0.9500 .
C14 C15 1.393(3) .
C2 C15 1.390(3) .
C2 C1 1.510(3) .
C15 H15 0.9500 .
C1 H1 1.0000 .
C1 N1 1.471(2) .
C54 H54 0.9500 .
C54 C55 1.404(7) .
C54 C53 1.386(7) .
C55 H55 0.9500 .
C55 C56 1.363(7) .
C57 H57 0.9500 .
C57 C56 1.398(9) .
C57 C58 1.469(8) .
C53 C52 1.591(8) .
C53 C58 1.326(6) .
C56 H56 0.9500 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C58 H58 0.9500 .
C34 C39 1.394(2) .
C34 C35 1.397(2) .
C34 C33 1.555(2) .
C39 H39 0.9500 .
C39 C38 1.394(3) .
C35 H35 0.9500 .
C35 C36 1.385(3) .
C42 H42 0.9500 .
C42 C41 1.396(2) .
C42 C43 1.379(3) .
C45 H45 0.9500 .
C45 C40 1.402(2) .
C45 C44 1.389(3) .
C41 H41 0.9500 .
C41 C40 1.393(2) .
C36 H36 0.9500 .
C36 C37 1.390(3) .
C40 C33 1.554(2) .
C38 H38 0.9500 .
C38 C37 1.376(3) .
C37 H37 0.9500 .
C44 H44 0.9500 .
C44 C43 1.390(3) .
C43 H43 0.9500 .
C46 C51 1.393(2) .
C46 C47 1.397(2) .
C46 C33 1.543(2) .
C51 H51 0.9500 .
C51 C50 1.393(3) .
C47 H47 0.9500 .
C47 C48 1.383(3) .
C50 H50 0.9500 .
C50 C49 1.388(3) .
C49 H49 0.9500 .
C49 C48 1.388(3) .
C48 H48 0.9500 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.445(2) .
C31 N1 1.369(2) .
C32 C33 1.547(2) .
C32 N2 1.328(2) .
C16 H16 1.0000 .
C16 N2 1.483(2) .
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
Fe1 C20 C21 C22 43.1(2) . . . .
Fe1 C20 C21 C26 -137.48(15) . . . .
Fe1 C20 C19 C18 -107.03(17) . . . .
Fe1 C19 C18 C17 -45.8(2) . . . .
Fe1 C19 C18 C27 136.44(14) . . . .
Fe1 C5 C4 C3 -112.30(16) . . . .
Fe1 C4 C3 C12 142.78(14) . . . .
Fe1 C4 C3 C2 -41.2(2) . . . .
C20 C21 C26 C25 -178.30(19) . . . .
C20 C19 C18 C17 36.5(3) . . . .
C20 C19 C18 C27 -141.33(18) . . . .
C22 C23 C24 C25 0.1(3) . . . .
C22 C21 C26 C25 1.2(3) . . . .
C22 C16 N2 Fe1 57.31(17) . . . .
C22 C16 N2 C32 -127.47(16) . . . .
C7 C6 C11 C10 1.1(3) . . . .
C7 C6 C5 Fe1 49.2(2) . . . .
C7 C6 C5 C4 -30.7(3) . . . .
C7 C1 N1 Fe1 52.61(18) . . . .
C7 C1 N1 C31 -146.82(15) . . . .
C30 C17 C18 C19 -174.80(15) . . . .
C30 C17 C18 C27 3.0(2) . . . .
C30 C17 C16 C22 109.95(17) . . . .
C30 C17 C16 N2 -128.62(15) . . . .
C30 C29 C28 C27 1.2(3) . . . .
C23 C22 C21 C20 177.69(17) . . . .
C23 C22 C21 C26 -1.7(3) . . . .
C23 C22 C16 C17 -111.22(17) . . . .
C23 C22 C16 N2 128.77(16) . . . .
C23 C24 C25 C26 -0.7(3) . . . .
C17 C30 C29 C28 0.0(3) . . . .
C17 C18 C27 C28 -1.8(3) . . . .
C17 C16 N2 Fe1 -63.05(15) . . . .
C17 C16 N2 C32 112.16(17) . . . .
C6 C7 C8 C9 1.5(3) . . . .
C6 C7 C1 C2 68.2(2) . . . .
C6 C7 C1 N1 -52.5(2) . . . .
C6 C11 C10 C9 0.3(3) . . . .
C6 C5 C4 Fe1 101.13(17) . . . .
C6 C5 C4 C3 -11.2(3) . . . .
C21 C20 C19 Fe1 106.53(17) . . . .
C21 C20 C19 C18 -0.5(3) . . . .
C21 C22 C23 C24 1.2(3) . . . .
C21 C22 C16 C17 66.6(2) . . . .
C21 C22 C16 N2 -53.4(2) . . . .
C21 C26 C25 C24 0.0(3) . . . .
C19 Fe1 N1 C1 -102.77(16) . . . .
C19 Fe1 N1 C31 96.32(16) . . . .
C19 C20 C21 C22 -38.5(3) . . . .
C19 C20 C21 C26 140.90(19) . . . .
C19 C18 C27 C28 176.10(17) . . . .
C18 C17 C16 C22 -70.20(18) . . . .
C18 C17 C16 N2 51.23(19) . . . .
C18 C27 C28 C29 -0.3(3) . . . .
C11 C6 C5 Fe1 -128.51(15) . . . .
C11 C6 C5 C4 151.55(17) . . . .
C8 C7 C6 C11 -2.0(2) . . . .
C8 C7 C6 C5 -179.66(16) . . . .
C8 C7 C1 C2 -113.93(18) . . . .
C8 C7 C1 N1 125.31(17) . . . .
C8 C9 C10 C11 -0.8(3) . . . .
C29 C30 C17 C18 -2.1(3) . . . .
C29 C30 C17 C16 177.70(15) . . . .
C10 C9 C8 C7 -0.1(3) . . . .
C5 Fe1 N1 C1 -9.02(15) . . . .
C5 Fe1 N1 C31 -169.93(13) . . . .
C5 C6 C11 C10 178.89(17) . . . .
C5 C4 C3 C12 -133.00(18) . . . .
C5 C4 C3 C2 43.0(3) . . . .
C4 Fe1 N1 C1 30.93(15) . . . .
C4 Fe1 N1 C31 -129.98(14) . . . .
C4 C3 C12 C13 173.85(17) . . . .
C4 C3 C2 C15 -174.32(17) . . . .
C4 C3 C2 C1 5.2(2) . . . .
C3 C12 C13 C14 1.5(3) . . . .
C3 C2 C15 C14 -0.3(3) . . . .
C3 C2 C1 C7 -72.61(19) . . . .
C3 C2 C1 N1 47.7(2) . . . .
C12 C3 C2 C15 1.7(3) . . . .
C12 C3 C2 C1 -178.79(16) . . . .
C12 C13 C14 C15 0.0(3) . . . .
C13 C14 C15 C2 -0.6(3) . . . .
C2 C3 C12 C13 -2.3(3) . . . .
C2 C1 N1 Fe1 -68.38(18) . . . .
C2 C1 N1 C31 92.19(18) . . . .
C15 C2 C1 C7 106.89(19) . . . .
C15 C2 C1 N1 -132.76(17) . . . .
C1 C7 C6 C11 175.90(16) . . . .
C1 C7 C6 C5 -1.8(2) . . . .
C1 C7 C8 C9 -176.34(17) . . . .
C1 C2 C15 C14 -179.77(18) . . . .
C54 C55 C56 C57 -1.2(7) . . . .
C54 C53 C58 C57 0.4(7) . . . .
C55 C54 C53 C52 177.2(5) . . . .
C55 C54 C53 C58 0.7(7) . . . .
C53 C54 C55 C56 -0.3(7) . . . .
C56 C57 C58 C53 -2.1(7) . . . .
C52 C53 C58 C57 -176.4(5) . . . .
C58 C57 C56 C55 2.4(7) . . . .
C34 C39 C38 C37 -0.1(3) . . . .
C34 C35 C36 C37 0.2(3) . . . .
C39 C34 C35 C36 -1.1(3) . . . .
C39 C34 C33 C40 -127.66(17) . . . .
C39 C34 C33 C46 -4.7(2) . . . .
C39 C34 C33 C32 112.88(17) . . . .
C39 C38 C37 C36 -0.8(3) . . . .
C35 C34 C39 C38 1.0(3) . . . .
C35 C34 C33 C40 48.02(19) . . . .
C35 C34 C33 C46 170.98(15) . . . .
C35 C34 C33 C32 -71.44(19) . . . .
C35 C36 C37 C38 0.7(3) . . . .
C42 C41 C40 C45 2.0(3) . . . .
C42 C41 C40 C33 176.87(16) . . . .
C45 C40 C33 C34 51.9(2) . . . .
C45 C40 C33 C46 -67.1(2) . . . .
C45 C40 C33 C32 171.57(15) . . . .
C45 C44 C43 C42 0.6(3) . . . .
C41 C42 C43 C44 -0.8(3) . . . .
C41 C40 C33 C34 -122.92(17) . . . .
C41 C40 C33 C46 118.11(17) . . . .
C41 C40 C33 C32 -3.2(2) . . . .
C40 C45 C44 C43 1.0(3) . . . .
C44 C45 C40 C41 -2.2(3) . . . .
C44 C45 C40 C33 -177.31(17) . . . .
C43 C42 C41 C40 -0.5(3) . . . .
C46 C51 C50 C49 0.7(3) . . . .
C46 C47 C48 C49 -0.3(3) . . . .
C51 C46 C47 C48 1.6(3) . . . .
C51 C46 C33 C34 -100.90(18) . . . .
C51 C46 C33 C40 16.5(2) . . . .
C51 C46 C33 C32 139.44(16) . . . .
C51 C50 C49 C48 0.6(3) . . . .
C47 C46 C51 C50 -1.8(2) . . . .
C47 C46 C33 C34 75.85(18) . . . .
C47 C46 C33 C40 -166.72(15) . . . .
C47 C46 C33 C32 -43.80(19) . . . .
C50 C49 C48 C47 -0.8(3) . . . .
C31 C32 C33 C34 -0.2(2) . . . .
C31 C32 C33 C40 -116.75(17) . . . .
C31 C32 C33 C46 117.88(16) . . . .
C31 C32 N2 Fe1 4.53(18) . . . .
C31 C32 N2 C16 -170.91(14) . . . .
C32 C31 N1 Fe1 -13.76(19) . . . .
C32 C31 N1 C1 -175.93(14) . . . .
N1 C31 C32 C33 -172.04(14) . . . .
N1 C31 C32 N2 5.6(2) . . . .
C16 C22 C23 C24 178.97(17) . . . .
C16 C22 C21 C20 -0.1(3) . . . .
C16 C22 C21 C26 -179.53(16) . . . .
C16 C17 C18 C19 5.4(2) . . . .
C16 C17 C18 C27 -176.86(15) . . . .
C33 C34 C39 C38 176.77(16) . . . .
C33 C34 C35 C36 -177.02(16) . . . .
C33 C46 C51 C50 174.97(16) . . . .
C33 C46 C47 C48 -175.42(15) . . . .
C33 C32 N2 Fe1 -177.91(12) . . . .
C33 C32 N2 C16 6.6(3) . . . .
N2 Fe1 N1 C1 173.64(15) . . . .
N2 Fe1 N1 C31 12.74(13) . . . .
N2 C32 C33 C34 -177.56(15) . . . .
N2 C32 C33 C40 65.9(2) . . . .
N2 C32 C33 C46 -59.5(2) . . . .
