#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:59:28 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229233 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/54/7045407.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_7045407
loop_
_publ_author_name
'Lin, Hsiu-Jung'
'Lutz, Sean'
'O'Kane, Catherine'
'Zeller, Matthias'
'Chen, Chun-Hsing'
'Al Assil, Talal'
'Lee, Wei-Tsung'
_publ_section_title
;
 Synthesis and characterization of an iron complex bearing a hemilabile
 NNN-pincer for catalytic hydrosilylation of organic carbonyl compounds.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3243
_journal_page_last               3247
_journal_paper_doi               10.1039/c7dt04928e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C68 H86 Fe2 N10'
_chemical_formula_weight         1155.16
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-06 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                108.574(3)
_cell_angle_beta                 101.586(4)
_cell_angle_gamma                98.224(4)
_cell_formula_units_Z            1
_cell_length_a                   10.6257(7)
_cell_length_b                   11.7461(7)
_cell_length_c                   13.3730(9)
_cell_measurement_reflns_used    9471
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5407
_cell_measurement_theta_min      2.2448
_cell_volume                     1510.91(18)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_collection       'Apex2 v2014.11 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_refinement
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            75126
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.246
_diffrn_source                   'I-mu-S microsource X-ray tube'
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.746070
_exptl_absorpt_correction_T_min  0.491463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2012)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         7475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0566
_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)+(0.0331P)²+4.0051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1383
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6811
_reflns_number_total             7475
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04928e2.cif
_cod_data_source_block           Quest15mz333_0m
_cod_depositor_comments
'Adding full bibliography for 7045406--7045408.cif.'
_cod_original_cell_volume        1510.91(17)
_cod_database_code               7045407
_shelx_shelxl_version_number     2014/7
_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.
;
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
Fe1 Fe 1.04178(4) 0.09938(4) -0.02443(4) 0.01017(10) Uani 1 1 d . .
N1 N 1.1043(3) 0.1425(2) 0.3153(2) 0.0121(5) Uani 1 1 d . .
N2 N 1.0456(3) 0.1514(2) 0.21845(19) 0.0091(4) Uani 1 1 d . .
N3 N 0.9686(3) 0.2418(2) 0.03871(19) 0.0095(4) Uani 1 1 d . .
N4 N 1.0469(3) 0.2796(2) -0.15201(19) 0.0105(4) Uani 1 1 d . .
N5 N 1.1097(2) 0.1975(2) -0.1188(2) 0.0101(5) Uani 1 1 d . .
C1 C 1.0833(3) 0.0793(3) 0.1289(2) 0.0119(5) Uani 1 1 d . .
C2 C 1.1728(3) 0.0225(3) 0.1779(2) 0.0111(5) Uani 1 1 d . .
H2 H 1.2193 -0.0335 0.1413 0.013 Uiso 1 1 calc R U
C3 C 1.1813(3) 0.0634(3) 0.2906(2) 0.0116(5) Uani 1 1 d . .
C4 C 1.2597(3) 0.0294(3) 0.3806(2) 0.0142(6) Uani 1 1 d . .
C5 C 1.3297(3) 0.1460(3) 0.4793(3) 0.0197(7) Uani 1 1 d . .
H5A H 1.3870 0.2011 0.4571 0.030 Uiso 1 1 calc R U
H5B H 1.3830 0.1239 0.5362 0.030 Uiso 1 1 calc R U
H5C H 1.2641 0.1879 0.5080 0.030 Uiso 1 1 calc R U
C6 C 1.1656(4) -0.0533(3) 0.4145(3) 0.0256(8) Uani 1 1 d . .
H6A H 1.1198 -0.1279 0.3513 0.038 Uiso 1 1 calc R U
H6B H 1.1009 -0.0089 0.4419 0.038 Uiso 1 1 calc R U
H6C H 1.2157 -0.0763 0.4723 0.038 Uiso 1 1 calc R U
C7 C 1.3608(4) -0.0400(4) 0.3383(3) 0.0287(8) Uani 1 1 d . .
H7A H 1.3152 -0.1139 0.2744 0.043 Uiso 1 1 calc R U
H7B H 1.4098 -0.0639 0.3958 0.043 Uiso 1 1 calc R U
H7C H 1.4222 0.0134 0.3177 0.043 Uiso 1 1 calc R U
C8 C 0.9567(3) 0.2308(2) 0.2191(2) 0.0098(5) Uani 1 1 d . .
C9 C 0.9056(3) 0.2769(3) 0.3086(2) 0.0113(5) Uani 1 1 d . .
H9 H 0.9331 0.2558 0.3713 0.014 Uiso 1 1 calc R U
C10 C 0.8152(3) 0.3532(3) 0.3092(2) 0.0113(5) Uani 1 1 d . .
C11 C 0.7754(3) 0.3844(3) 0.2168(2) 0.0114(5) Uani 1 1 d . .
H11 H 0.7116 0.4331 0.2144 0.014 Uiso 1 1 calc R U
C12 C 0.8295(3) 0.3441(3) 0.1285(2) 0.0099(5) Uani 1 1 d . .
C13 C 0.9208(3) 0.2674(3) 0.1298(2) 0.0106(5) Uani 1 1 d . .
C14 C 0.9121(3) 0.3062(3) -0.0201(2) 0.0104(5) Uani 1 1 d . .
C15 C 0.8201(3) 0.3661(3) 0.0264(2) 0.0107(5) Uani 1 1 d . .
C16 C 0.7444(3) 0.4279(3) -0.0273(2) 0.0118(5) Uani 1 1 d . .
H16 H 0.6826 0.4678 0.0043 0.014 Uiso 1 1 calc R U
C17 C 0.7601(3) 0.4306(3) -0.1272(2) 0.0117(5) Uani 1 1 d . .
C18 C 0.8591(3) 0.3790(3) -0.1684(2) 0.0121(5) Uani 1 1 d . .
H18 H 0.8728 0.3849 -0.2348 0.015 Uiso 1 1 calc R U
C19 C 0.9375(3) 0.3196(3) -0.1152(2) 0.0106(5) Uani 1 1 d . .
C20 C 0.7568(3) 0.3988(3) 0.4075(2) 0.0138(6) Uani 1 1 d . .
C21 C 0.8338(4) 0.3793(4) 0.5083(3) 0.0247(7) Uani 1 1 d . .
H21A H 0.8268 0.2910 0.4928 0.037 Uiso 1 1 calc R U
H21B H 0.7973 0.4138 0.5702 0.037 Uiso 1 1 calc R U
H21C H 0.9267 0.4208 0.5264 0.037 Uiso 1 1 calc R U
C22 C 0.6136(3) 0.3269(4) 0.3764(3) 0.0247(7) Uani 1 1 d . .
H22A H 0.5651 0.3323 0.3081 0.037 Uiso 1 1 calc R U
H22B H 0.5720 0.3622 0.4348 0.037 Uiso 1 1 calc R U
H22C H 0.6122 0.2404 0.3666 0.037 Uiso 1 1 calc R U
C23 C 0.7582(4) 0.5365(3) 0.4379(3) 0.0224(7) Uani 1 1 d . .
H23A H 0.7055 0.5503 0.3756 0.034 Uiso 1 1 calc R U
H23B H 0.8492 0.5833 0.4571 0.034 Uiso 1 1 calc R U
H23C H 0.7209 0.5638 0.5006 0.034 Uiso 1 1 calc R U
C24 C 0.6690(3) 0.4843(3) -0.1965(2) 0.0135(6) Uani 1 1 d . .
C25 C 0.5746(3) 0.5438(3) -0.1348(3) 0.0217(7) Uani 1 1 d . .
H25A H 0.5191 0.5785 -0.1799 0.033 Uiso 1 1 calc R U
H25B H 0.6254 0.6096 -0.0662 0.033 Uiso 1 1 calc R U
H25C H 0.5187 0.4814 -0.1189 0.033 Uiso 1 1 calc R U
C26 C 0.7482(3) 0.5829(3) -0.2252(3) 0.0190(6) Uani 1 1 d . .
H26A H 0.8144 0.5492 -0.2599 0.029 Uiso 1 1 calc R U
H26B H 0.7923 0.6541 -0.1584 0.029 Uiso 1 1 calc R U
H26C H 0.6888 0.6087 -0.2757 0.029 Uiso 1 1 calc R U
C27 C 0.5874(3) 0.3794(3) -0.3018(3) 0.0187(6) Uani 1 1 d . .
H27A H 0.5329 0.4131 -0.3485 0.028 Uiso 1 1 calc R U
H27B H 0.5306 0.3199 -0.2835 0.028 Uiso 1 1 calc R U
H27C H 0.6467 0.3381 -0.3407 0.028 Uiso 1 1 calc R U
C28 C 1.1104(3) 0.3242(3) -0.2142(3) 0.0147(6) Uani 1 1 d . .
H28 H 1.0859 0.3821 -0.2461 0.018 Uiso 1 1 calc R U
C29 C 1.2166(3) 0.2710(3) -0.2232(3) 0.0166(6) Uani 1 1 d . .
H29 H 1.2790 0.2840 -0.2626 0.020 Uiso 1 1 calc R U
C30 C 1.2139(3) 0.1934(3) -0.1623(2) 0.0127(6) Uani 1 1 d . .
C31 C 1.3076(3) 0.1107(3) -0.1485(3) 0.0141(6) Uani 1 1 d . .
C32 C 1.4511(3) 0.1844(3) -0.1139(3) 0.0219(7) Uani 1 1 d . .
H32A H 1.5111 0.1288 -0.1108 0.033 Uiso 1 1 calc R U
H32B H 1.4685 0.2486 -0.0417 0.033 Uiso 1 1 calc R U
H32C H 1.4650 0.2227 -0.1673 0.033 Uiso 1 1 calc R U
C33 C 1.2837(4) 0.0080(3) -0.2611(3) 0.0236(7) Uani 1 1 d . .
H33A H 1.3085 0.0443 -0.3129 0.035 Uiso 1 1 calc R U
H33B H 1.1902 -0.0337 -0.2880 0.035 Uiso 1 1 calc R U
H33C H 1.3371 -0.0517 -0.2537 0.035 Uiso 1 1 calc R U
C34 C 1.2881(3) 0.0538(3) -0.0632(3) 0.0195(7) Uani 1 1 d . .
H34A H 1.1999 -0.0001 -0.0875 0.029 Uiso 1 1 calc R U
H34B H 1.2973 0.1193 0.0067 0.029 Uiso 1 1 calc R U
H34C H 1.3546 0.0054 -0.0541 0.029 Uiso 1 1 calc R U
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
N3 Fe1 C1 88.91(10) . .
N3 Fe1 N5 85.86(10) . .
C1 Fe1 N5 144.25(10) . .
N3 Fe1 C1 121.99(11) . 2_755
C1 Fe1 C1 101.77(10) . 2_755
N5 Fe1 C1 110.94(10) . 2_755
N3 Fe1 Fe1 114.30(8) . 2_755
C1 Fe1 Fe1 51.98(8) . 2_755
N5 Fe1 Fe1 157.04(7) . 2_755
C1 Fe1 Fe1 49.80(8) 2_755 2_755
C3 N1 N2 105.2(2) . .
N1 N2 C1 114.0(2) . .
N1 N2 C8 118.2(2) . .
C1 N2 C8 127.8(2) . .
C14 N3 C13 105.3(2) . .
C14 N3 Fe1 123.76(19) . .
C13 N3 Fe1 127.08(19) . .
C28 N4 N5 110.7(2) . .
C28 N4 C19 125.5(2) . .
N5 N4 C19 123.5(2) . .
C30 N5 N4 105.3(2) . .
C30 N5 Fe1 130.5(2) . .
N4 N5 Fe1 124.17(18) . .
N2 C1 C2 102.1(2) . .
N2 C1 Fe1 123.1(2) . .
C2 C1 Fe1 133.2(2) . .
N2 C1 Fe1 119.4(2) . 2_755
C2 C1 Fe1 90.71(18) . 2_755
Fe1 C1 Fe1 78.23(10) . 2_755
C3 C2 C1 108.1(3) . .
C3 C2 H2 125.9 . .
C1 C2 H2 125.9 . .
N1 C3 C2 110.5(3) . .
N1 C3 C4 119.2(3) . .
C2 C3 C4 130.2(3) . .
C3 C4 C5 109.7(3) . .
C3 C4 C7 109.5(3) . .
C5 C4 C7 110.0(3) . .
C3 C4 C6 109.0(3) . .
C5 C4 C6 109.2(3) . .
C7 C4 C6 109.4(3) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C13 C8 C9 118.2(3) . .
C13 C8 N2 119.9(2) . .
C9 C8 N2 121.8(2) . .
C8 C9 C10 122.3(3) . .
C8 C9 H9 118.8 . .
C10 C9 H9 118.8 . .
C11 C10 C9 118.7(3) . .
C11 C10 C20 120.2(3) . .
C9 C10 C20 121.1(3) . .
C12 C11 C10 120.1(3) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 120.2(3) . .
C11 C12 C15 134.8(3) . .
C13 C12 C15 105.0(2) . .
N3 C13 C8 127.4(3) . .
N3 C13 C12 112.2(3) . .
C8 C13 C12 120.4(3) . .
N3 C14 C19 127.8(3) . .
N3 C14 C15 112.7(3) . .
C19 C14 C15 119.5(3) . .
C16 C15 C14 120.7(3) . .
C16 C15 C12 134.6(3) . .
C14 C15 C12 104.7(2) . .
C17 C16 C15 119.6(3) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C16 C17 C18 119.1(3) . .
C16 C17 C24 122.0(3) . .
C18 C17 C24 118.9(3) . .
C19 C18 C17 122.1(3) . .
C19 C18 H18 118.9 . .
C17 C18 H18 118.9 . .
C18 C19 C14 118.4(3) . .
C18 C19 N4 121.1(3) . .
C14 C19 N4 120.4(2) . .
C21 C20 C23 108.2(3) . .
C21 C20 C22 108.6(3) . .
C23 C20 C22 108.7(3) . .
C21 C20 C10 111.8(3) . .
C23 C20 C10 110.7(2) . .
C22 C20 C10 108.8(3) . .
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 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C26 C24 C25 107.5(3) . .
C26 C24 C27 109.6(3) . .
C25 C24 C27 108.5(3) . .
C26 C24 C17 111.3(2) . .
C25 C24 C17 111.1(2) . .
C27 C24 C17 108.7(2) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N4 C28 C29 107.9(3) . .
N4 C28 H28 126.1 . .
C29 C28 H28 126.1 . .
C28 C29 C30 105.7(3) . .
C28 C29 H29 127.1 . .
C30 C29 H29 127.1 . .
N5 C30 C29 110.4(3) . .
N5 C30 C31 122.7(3) . .
C29 C30 C31 126.9(3) . .
C30 C31 C34 112.7(2) . .
C30 C31 C32 110.0(3) . .
C34 C31 C32 108.4(3) . .
C30 C31 C33 107.3(3) . .
C34 C31 C33 109.9(3) . .
C32 C31 C33 108.5(3) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 1.962(2) .
Fe1 C1 2.105(3) .
Fe1 N5 2.120(2) .
Fe1 C1 2.171(3) 2_755
Fe1 Fe1 2.6978(9) 2_755
N1 C3 1.332(4) .
N1 N2 1.362(3) .
N2 C1 1.398(4) .
N2 C8 1.418(4) .
N3 C14 1.368(4) .
N3 C13 1.376(4) .
N4 C28 1.350(4) .
N4 N5 1.382(3) .
N4 C19 1.434(4) .
N5 C30 1.349(4) .
C1 C2 1.410(4) .
C1 Fe1 2.171(3) 2_755
C2 C3 1.408(4) .
C2 H2 0.9500 .
C3 C4 1.516(4) .
C4 C5 1.528(4) .
C4 C7 1.529(4) .
C4 C6 1.529(5) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C13 1.395(4) .
C8 C9 1.398(4) .
C9 C10 1.404(4) .
C9 H9 0.9500 .
C10 C11 1.400(4) .
C10 C20 1.541(4) .
C11 C12 1.395(4) .
C11 H11 0.9500 .
C12 C13 1.416(4) .
C12 C15 1.455(4) .
C14 C19 1.403(4) .
C14 C15 1.414(4) .
C15 C16 1.399(4) .
C16 C17 1.389(4) .
C16 H16 0.9500 .
C17 C18 1.407(4) .
C17 C24 1.542(4) .
C18 C19 1.389(4) .
C18 H18 0.9500 .
C20 C21 1.532(4) .
C20 C23 1.533(4) .
C20 C22 1.535(5) .
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 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C26 1.527(4) .
C24 C25 1.531(4) .
C24 C27 1.534(4) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.374(4) .
C28 H28 0.9500 .
C29 C30 1.404(4) .
C29 H29 0.9500 .
C30 C31 1.512(4) .
C31 C34 1.528(4) .
C31 C32 1.540(4) .
C31 C33 1.545(4) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 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_4
C3 N1 N2 C1 -0.4(3) . .
C3 N1 N2 C8 -179.8(2) . .
C28 N4 N5 C30 0.2(3) . .
C19 N4 N5 C30 -174.0(3) . .
C28 N4 N5 Fe1 -177.7(2) . .
C19 N4 N5 Fe1 8.1(4) . .
N1 N2 C1 C2 0.1(3) . .
C8 N2 C1 C2 179.4(3) . .
N1 N2 C1 Fe1 -167.10(19) . .
C8 N2 C1 Fe1 12.2(4) . .
N1 N2 C1 Fe1 97.8(3) . 2_755
C8 N2 C1 Fe1 -82.8(3) . 2_755
N2 C1 C2 C3 0.3(3) . .
Fe1 C1 C2 C3 165.5(2) . .
Fe1 C1 C2 C3 -120.0(2) 2_755 .
N2 N1 C3 C2 0.6(3) . .
N2 N1 C3 C4 -178.5(3) . .
C1 C2 C3 N1 -0.6(3) . .
C1 C2 C3 C4 178.3(3) . .
N1 C3 C4 C5 -47.5(4) . .
C2 C3 C4 C5 133.7(3) . .
N1 C3 C4 C7 -168.3(3) . .
C2 C3 C4 C7 12.9(5) . .
N1 C3 C4 C6 72.1(4) . .
C2 C3 C4 C6 -106.8(4) . .
N1 N2 C8 C13 163.6(3) . .
C1 N2 C8 C13 -15.8(4) . .
N1 N2 C8 C9 -14.8(4) . .
C1 N2 C8 C9 165.9(3) . .
C13 C8 C9 C10 3.2(4) . .
N2 C8 C9 C10 -178.4(3) . .
C8 C9 C10 C11 -0.3(4) . .
C8 C9 C10 C20 177.8(3) . .
C9 C10 C11 C12 -2.6(4) . .
C20 C10 C11 C12 179.3(3) . .
C10 C11 C12 C13 2.5(4) . .
C10 C11 C12 C15 -174.1(3) . .
C14 N3 C13 C8 -174.9(3) . .
Fe1 N3 C13 C8 26.9(4) . .
C14 N3 C13 C12 2.3(3) . .
Fe1 N3 C13 C12 -155.9(2) . .
C9 C8 C13 N3 173.7(3) . .
N2 C8 C13 N3 -4.6(5) . .
C9 C8 C13 C12 -3.2(4) . .
N2 C8 C13 C12 178.4(3) . .
C11 C12 C13 N3 -177.0(3) . .
C15 C12 C13 N3 0.6(3) . .
C11 C12 C13 C8 0.5(4) . .
C15 C12 C13 C8 178.0(3) . .
C13 N3 C14 C19 174.0(3) . .
Fe1 N3 C14 C19 -26.9(4) . .
C13 N3 C14 C15 -4.6(3) . .
Fe1 N3 C14 C15 154.6(2) . .
N3 C14 C15 C16 -174.7(3) . .
C19 C14 C15 C16 6.6(4) . .
N3 C14 C15 C12 4.9(3) . .
C19 C14 C15 C12 -173.8(3) . .
C11 C12 C15 C16 -6.7(6) . .
C13 C12 C15 C16 176.3(3) . .
C11 C12 C15 C14 173.9(3) . .
C13 C12 C15 C14 -3.2(3) . .
C14 C15 C16 C17 -0.2(4) . .
C12 C15 C16 C17 -179.6(3) . .
C15 C16 C17 C18 -4.8(4) . .
C15 C16 C17 C24 172.9(3) . .
C16 C17 C18 C19 3.4(4) . .
C24 C17 C18 C19 -174.4(3) . .
C17 C18 C19 C14 3.1(4) . .
C17 C18 C19 N4 -173.1(3) . .
N3 C14 C19 C18 173.6(3) . .
C15 C14 C19 C18 -8.0(4) . .
N3 C14 C19 N4 -10.2(5) . .
C15 C14 C19 N4 168.3(3) . .
C28 N4 C19 C18 21.5(4) . .
N5 N4 C19 C18 -165.2(3) . .
C28 N4 C19 C14 -154.6(3) . .
N5 N4 C19 C14 18.7(4) . .
C11 C10 C20 C21 -167.5(3) . .
C9 C10 C20 C21 14.5(4) . .
C11 C10 C20 C23 -46.8(4) . .
C9 C10 C20 C23 135.2(3) . .
C11 C10 C20 C22 72.6(4) . .
C9 C10 C20 C22 -105.4(3) . .
C16 C17 C24 C26 126.0(3) . .
C18 C17 C24 C26 -56.3(4) . .
C16 C17 C24 C25 6.2(4) . .
C18 C17 C24 C25 -176.1(3) . .
C16 C17 C24 C27 -113.2(3) . .
C18 C17 C24 C27 64.5(3) . .
N5 N4 C28 C29 0.3(3) . .
C19 N4 C28 C29 174.3(3) . .
N4 C28 C29 C30 -0.6(4) . .
N4 N5 C30 C29 -0.5(3) . .
Fe1 N5 C30 C29 177.1(2) . .
N4 N5 C30 C31 -178.1(3) . .
Fe1 N5 C30 C31 -0.4(4) . .
C28 C29 C30 N5 0.7(4) . .
C28 C29 C30 C31 178.1(3) . .
N5 C30 C31 C34 -11.4(4) . .
C29 C30 C31 C34 171.5(3) . .
N5 C30 C31 C32 -132.4(3) . .
C29 C30 C31 C32 50.5(4) . .
N5 C30 C31 C33 109.7(3) . .
C29 C30 C31 C33 -67.4(4) . .
