#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/35/2223564.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2223564
loop_
_publ_author_name
'Chen, Fang'
_publ_section_title
(R,R)-(N,N'-Diferrocenylcyclohexane-1,2-diyldiimino)dibenzonitrile
_journal_coeditor_code           SU2133
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1201
_journal_paper_doi               10.1107/S1600536809035788
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C34 H34 N4)]'
_chemical_formula_moiety         'C44 H44 Fe2 N4'
_chemical_formula_sum            'C44 H44 Fe2 N4'
_chemical_formula_weight         740.53
_chemical_name_systematic
;
(R,R)-(N,N'-Diferrocenylcyclohexane-1,2-
diyldiimino)dibenzonitrile
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 108.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.302(2)
_cell_length_b                   17.573(4)
_cell_length_c                   10.746(2)
_cell_measurement_reflns_used    4276
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0438
_cell_volume                     1846.0(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       ω
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19480
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0.1351
_diffrn_standards_interval_count 4584
_diffrn_standards_interval_time  0.0490
_diffrn_standards_number         4584
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.393
_refine_ls_abs_structure_details 'Flack (1983), 4183 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         8770
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0631
_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)+(0.0734P)²+0.5789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1711
_reflns_number_gt                6719
_reflns_number_total             8770
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su2133.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2223564
_cod_database_fobs_code          2223564
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 -0.16586(6) 0.33985(4) 0.47266(6) 0.05329(18) Uani d . 1 . .
Fe Fe2 0.50851(7) 0.00203(4) 1.22726(8) 0.0603(2) Uani d . 1 . .
N N1 -0.0020(8) 0.1299(6) 1.2572(6) 0.140(4) Uani d . 1 . .
N N2 -0.2109(7) 0.2738(5) 0.9801(8) 0.117(2) Uani d . 1 . .
N N3 0.3525(4) 0.1855(2) 0.9336(3) 0.0521(9) Uani d . 1 . .
N N4 0.1016(4) 0.1619(2) 0.7196(3) 0.0494(8) Uani d . 1 . .
C C1 -0.3415(7) 0.3997(4) 0.3903(7) 0.0823(7) Uani d . 1 . .
H H1 -0.3587 0.4496 0.4096 0.099 Uiso calc R 1 . .
C C2 -0.2836(7) 0.3759(4) 0.2921(7) 0.0823(7) Uani d . 1 . .
H H2 -0.2548 0.4073 0.2362 0.099 Uiso calc R 1 . .
C C3 -0.2784(7) 0.2946(4) 0.2961(8) 0.0823(7) Uani d . 1 . .
H H3 -0.2462 0.2634 0.2423 0.099 Uiso calc R 1 . .
C C4 -0.3287(6) 0.2709(4) 0.3918(7) 0.0823(7) Uani d . 1 . .
H H4 -0.3362 0.2203 0.4140 0.099 Uiso calc R 1 . .
C C5 -0.3675(6) 0.3333(4) 0.4524(6) 0.0823(7) Uani d . 1 . .
H H5 -0.4040 0.3314 0.5213 0.099 Uiso calc R 1 . .
C C6 -0.0596(6) 0.3356(4) 0.6669(5) 0.0695(13) Uani d . 1 . .
H H6 -0.0963 0.3298 0.7350 0.083 Uiso calc R 1 . .
C C7 -0.0367(8) 0.4062(4) 0.6129(8) 0.097(3) Uani d . 1 . .
H H7 -0.0566 0.4542 0.6385 0.116 Uiso calc R 1 . .
C C8 0.0208(7) 0.3905(4) 0.5145(8) 0.091(2) Uani d . 1 . .
H H8 0.0460 0.4266 0.4632 0.109 Uiso calc R 1 . .
C C9 0.0343(5) 0.3130(4) 0.5051(6) 0.0694(15) Uani d . 1 . .
H H9 0.0707 0.2884 0.4471 0.083 Uiso calc R 1 . .
C C10 -0.0180(5) 0.2758(3) 0.6010(4) 0.0499(10) Uani d . 1 . .
C C11 -0.0209(5) 0.1914(3) 0.6200(5) 0.0563(11) Uani d . 1 . .
H H11A -0.1007 0.1786 0.6452 0.068 Uiso calc R 1 . .
H H11B -0.0302 0.1664 0.5371 0.068 Uiso calc R 1 . .
C C12 0.0791(6) 0.0808(3) 0.7416(5) 0.0613(12) Uani d . 1 . .
H H12A 0.1659 0.0574 0.7889 0.074 Uiso calc R 1 . .
H H12B 0.0437 0.0554 0.6575 0.074 Uiso calc R 1 . .
C C13 -0.0177(5) 0.0698(3) 0.8166(6) 0.0618(13) Uani d . 1 . .
C C14 -0.1466(6) 0.0366(3) 0.7607(7) 0.0781(17) Uani d . 1 . .
H H14 -0.1749 0.0219 0.6730 0.094 Uiso calc R 1 . .
C C15 -0.2331(6) 0.0254(4) 0.8373(7) 0.0851(19) Uani d . 1 . .
H H15A -0.3170 0.0014 0.8005 0.102 Uiso calc R 1 . .
C C16 -0.1963(6) 0.0492(4) 0.9657(7) 0.0804(17) Uani d . 1 . .
H H16 -0.2550 0.0426 1.0152 0.097 Uiso calc R 1 . .
C C17 -0.0707(6) 0.0830(4) 1.0190(6) 0.0722(15) Uani d . 1 . .
C C18 0.0171(6) 0.0936(3) 0.9461(5) 0.0655(13) Uani d . 1 . .
H H18 0.1011 0.1171 0.9847 0.079 Uiso calc R 1 . .
C C19 -0.0319(7) 0.1082(5) 1.1527(7) 0.092(2) Uani d . 1 . .
C C20 0.2301(5) 0.1777(3) 0.6915(4) 0.0537(11) Uani d . 1 . .
H H20 0.2315 0.2326 0.6764 0.064 Uiso calc R 1 . .
C C21 0.2416(7) 0.1391(5) 0.5673(6) 0.0954(13) Uani d . 1 . .
H H21A 0.1593 0.1488 0.4945 0.114 Uiso calc R 1 . .
H H21B 0.2507 0.0846 0.5808 0.114 Uiso calc R 1 . .
C C22 0.3673(7) 0.1703(6) 0.5344(6) 0.0954(13) Uani d . 1 . .
H H22A 0.3737 0.1459 0.4556 0.114 Uiso calc R 1 . .
H H22B 0.3569 0.2246 0.5183 0.114 Uiso calc R 1 . .
C C23 0.4977(7) 0.1548(5) 0.6485(6) 0.0954(13) Uani d . 1 . .
H H23A 0.5113 0.1004 0.6606 0.114 Uiso calc R 1 . .
H H23B 0.5758 0.1759 0.6285 0.114 Uiso calc R 1 . .
C C24 0.4874(6) 0.1900(4) 0.7722(6) 0.0777(17) Uani d . 1 . .
H H24A 0.4805 0.2448 0.7617 0.093 Uiso calc R 1 . .
H H24B 0.5701 0.1788 0.8437 0.093 Uiso calc R 1 . .
C C25 0.3603(5) 0.1596(3) 0.8077(4) 0.0556(11) Uani d . 1 . .
H H25 0.3687 0.1041 0.8130 0.067 Uiso calc R 1 . .
C C26 0.3528(5) 0.2688(3) 0.9502(5) 0.0571(11) Uani d . 1 . .
H H26A 0.3144 0.2930 0.8653 0.068 Uiso calc R 1 . .
H H26B 0.4460 0.2867 0.9885 0.068 Uiso calc R 1 . .
C C27 0.2695(5) 0.2898(3) 1.0380(4) 0.0527(10) Uani d . 1 . .
C C28 0.1312(5) 0.2788(3) 0.9918(5) 0.0616(12) Uani d . 1 . .
H H28 0.0911 0.2585 0.9085 0.074 Uiso calc R 1 . .
C C29 0.0497(6) 0.2980(3) 1.0697(5) 0.0688(14) Uani d . 1 . .
C C30 0.1084(7) 0.3275(4) 1.1928(5) 0.0799(17) Uani d . 1 . .
H H30 0.0539 0.3416 1.2435 0.096 Uiso calc R 1 . .
C C31 0.2463(8) 0.3362(5) 1.2407(6) 0.094(2) Uani d . 1 . .
H H31 0.2867 0.3539 1.3257 0.113 Uiso calc R 1 . .
C C32 0.3277(6) 0.3185(3) 1.1620(5) 0.0689(15) Uani d . 1 . .
H H32 0.4217 0.3263 1.1939 0.083 Uiso calc R 1 . .
C C33 -0.0945(8) 0.2853(4) 1.0194(7) 0.0866(19) Uani d . 1 . .
C C34 0.4532(5) 0.1489(3) 1.0455(4) 0.0566(11) Uani d . 1 . .
H H34A 0.4717 0.1822 1.1211 0.068 Uiso calc R 1 . .
H H34B 0.5379 0.1423 1.0255 0.068 Uiso calc R 1 . .
C C35 0.4078(6) 0.0744(4) 1.0789(7) 0.0799(8) Uani d . 1 . .
C C36 0.4293(5) 0.0010(5) 1.0245(6) 0.0799(8) Uani d . 1 . .
H H36 0.4760 -0.0066 0.9642 0.096 Uiso calc R 1 . .
C C37 0.3679(6) -0.0560(4) 1.0781(7) 0.0799(8) Uani d . 1 . .
H H37 0.3688 -0.1079 1.0614 0.096 Uiso calc R 1 . .
C C38 0.3064(6) -0.0217(4) 1.1597(7) 0.0799(8) Uani d . 1 . .
H H38 0.2570 -0.0471 1.2060 0.096 Uiso calc R 1 . .
C C39 0.3300(6) 0.0607(4) 1.1635(7) 0.0799(8) Uani d . 1 . .
H H39 0.2998 0.0966 1.2118 0.096 Uiso calc R 1 . .
C C40 0.6277(7) 0.0454(4) 1.4035(6) 0.0726(15) Uani d . 1 . .
H H40 0.6097 0.0881 1.4464 0.087 Uiso calc R 1 . .
C C41 0.5881(7) -0.0292(4) 1.4178(7) 0.089(2) Uani d . 1 . .
H H41 0.5370 -0.0447 1.4708 0.106 Uiso calc R 1 . .
C C42 0.6371(8) -0.0758(4) 1.3407(7) 0.088(2) Uani d . 1 . .
H H42 0.6265 -0.1284 1.3339 0.106 Uiso calc R 1 . .
C C43 0.7059(7) -0.0309(5) 1.2735(7) 0.087(2) Uani d . 1 . .
H H43 0.7477 -0.0484 1.2139 0.104 Uiso calc R 1 . .
C C44 0.7007(6) 0.0440(4) 1.3113(6) 0.0706(15) Uani d . 1 . .
H H44 0.7380 0.0858 1.2818 0.085 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 Fe1 C6 . . 108.1(3) ?
C5 Fe1 C4 . . 40.4(3) ?
C6 Fe1 C4 . . 121.5(3) ?
C5 Fe1 C7 . . 121.5(3) ?
C6 Fe1 C7 . . 40.9(3) ?
C4 Fe1 C7 . . 156.8(4) ?
C5 Fe1 C9 . . 162.9(3) ?
C6 Fe1 C9 . . 68.1(2) ?
C4 Fe1 C9 . . 126.2(3) ?
C7 Fe1 C9 . . 67.4(3) ?
C5 Fe1 C8 . . 156.2(3) ?
C6 Fe1 C8 . . 67.9(3) ?
C4 Fe1 C8 . . 162.0(4) ?
C7 Fe1 C8 . . 40.1(3) ?
C9 Fe1 C8 . . 39.5(3) ?
C5 Fe1 C1 . . 40.7(3) ?
C6 Fe1 C1 . . 125.6(3) ?
C4 Fe1 C1 . . 67.8(3) ?
C7 Fe1 C1 . . 108.0(3) ?
C9 Fe1 C1 . . 155.1(3) ?
C8 Fe1 C1 . . 121.2(3) ?
C5 Fe1 C2 . . 68.5(3) ?
C6 Fe1 C2 . . 163.1(3) ?
C4 Fe1 C2 . . 67.3(3) ?
C7 Fe1 C2 . . 125.5(3) ?
C9 Fe1 C2 . . 120.1(3) ?
C8 Fe1 C2 . . 108.1(3) ?
C1 Fe1 C2 . . 41.1(3) ?
C5 Fe1 C10 . . 124.3(2) ?
C6 Fe1 C10 . . 40.5(2) ?
C4 Fe1 C10 . . 107.4(3) ?
C7 Fe1 C10 . . 69.0(2) ?
C9 Fe1 C10 . . 42.0(2) ?
C8 Fe1 C10 . . 68.9(2) ?
C1 Fe1 C10 . . 161.7(3) ?
C2 Fe1 C10 . . 155.3(3) ?
C5 Fe1 C3 . . 67.4(3) ?
C6 Fe1 C3 . . 154.6(3) ?
C4 Fe1 C3 . . 38.8(3) ?
C7 Fe1 C3 . . 163.1(3) ?
C9 Fe1 C3 . . 108.4(3) ?
C8 Fe1 C3 . . 126.4(4) ?
C1 Fe1 C3 . . 68.4(3) ?
C2 Fe1 C3 . . 41.0(2) ?
C10 Fe1 C3 . . 119.7(2) ?
C43 Fe2 C38 . . 150.8(3) ?
C43 Fe2 C42 . . 40.6(3) ?
C38 Fe2 C42 . . 118.8(3) ?
C43 Fe2 C41 . . 67.6(3) ?
C38 Fe2 C41 . . 110.5(3) ?
C42 Fe2 C41 . . 39.6(3) ?
C43 Fe2 C39 . . 164.4(3) ?
C38 Fe2 C39 . . 42.5(3) ?
C42 Fe2 C39 . . 153.9(3) ?
C41 Fe2 C39 . . 120.9(3) ?
C43 Fe2 C44 . . 39.9(3) ?
C38 Fe2 C44 . . 168.8(3) ?
C42 Fe2 C44 . . 67.6(3) ?
C41 Fe2 C44 . . 67.9(3) ?
C39 Fe2 C44 . . 128.0(3) ?
C43 Fe2 C35 . . 126.4(3) ?
C38 Fe2 C35 . . 68.7(2) ?
C42 Fe2 C35 . . 164.5(3) ?
C41 Fe2 C35 . . 154.0(3) ?
C39 Fe2 C35 . . 40.5(3) ?
C44 Fe2 C35 . . 107.6(2) ?
C43 Fe2 C40 . . 67.4(3) ?
C38 Fe2 C40 . . 131.1(3) ?
C42 Fe2 C40 . . 66.9(3) ?
C41 Fe2 C40 . . 40.0(3) ?
C39 Fe2 C40 . . 109.7(3) ?
C44 Fe2 C40 . . 40.6(3) ?
C35 Fe2 C40 . . 119.8(3) ?
C43 Fe2 C37 . . 117.1(3) ?
C38 Fe2 C37 . . 39.3(3) ?
C42 Fe2 C37 . . 107.5(3) ?
C41 Fe2 C37 . . 127.8(3) ?
C39 Fe2 C37 . . 69.5(3) ?
C44 Fe2 C37 . . 150.5(3) ?
C35 Fe2 C37 . . 69.0(3) ?
C40 Fe2 C37 . . 166.3(3) ?
C43 Fe2 C36 . . 106.7(3) ?
C38 Fe2 C36 . . 66.5(3) ?
C42 Fe2 C36 . . 126.4(3) ?
C41 Fe2 C36 . . 163.7(3) ?
C39 Fe2 C36 . . 68.6(3) ?
C44 Fe2 C36 . . 118.3(2) ?
C35 Fe2 C36 . . 41.6(3) ?
C40 Fe2 C36 . . 153.7(2) ?
C37 Fe2 C36 . . 39.7(3) ?
C25 N3 C34 . . 113.2(4) ?
C25 N3 C26 . . 115.1(4) ?
C34 N3 C26 . . 111.3(4) ?
C11 N4 C12 . . 108.4(4) ?
C11 N4 C20 . . 113.9(3) ?
C12 N4 C20 . . 114.3(4) ?
C5 C1 C2 . . 107.0(7) ?
C5 C1 Fe1 . . 69.1(4) ?
C2 C1 Fe1 . . 69.5(4) ?
C5 C1 H1 . . 126.5 ?
C2 C1 H1 . . 126.5 ?
Fe1 C1 H1 . . 126.5 ?
C1 C2 C3 . . 106.9(8) ?
C1 C2 Fe1 . . 69.5(4) ?
C3 C2 Fe1 . . 69.8(5) ?
C1 C2 H2 . . 126.5 ?
C3 C2 H2 . . 126.5 ?
Fe1 C2 H2 . . 125.7 ?
C4 C3 C2 . . 108.1(8) ?
C4 C3 Fe1 . . 69.9(4) ?
C2 C3 Fe1 . . 69.2(5) ?
C4 C3 H3 . . 126.0 ?
C2 C3 H3 . . 126.0 ?
Fe1 C3 H3 . . 126.6 ?
C3 C4 C5 . . 110.3(7) ?
C3 C4 Fe1 . . 71.3(4) ?
C5 C4 Fe1 . . 69.6(4) ?
C3 C4 H4 . . 124.8 ?
C5 C4 H4 . . 124.8 ?
Fe1 C4 H4 . . 125.9 ?
C4 C5 C1 . . 107.7(6) ?
C4 C5 Fe1 . . 70.1(4) ?
C1 C5 Fe1 . . 70.2(4) ?
C4 C5 H5 . . 126.2 ?
C1 C5 H5 . . 126.2 ?
Fe1 C5 H5 . . 125.1 ?
C10 C6 C7 . . 109.3(6) ?
C10 C6 Fe1 . . 70.2(3) ?
C7 C6 Fe1 . . 69.7(4) ?
C10 C6 H6 . . 125.3 ?
C7 C6 H6 . . 125.3 ?
Fe1 C6 H6 . . 126.4 ?
C8 C7 C6 . . 107.6(6) ?
C8 C7 Fe1 . . 70.1(4) ?
C6 C7 Fe1 . . 69.4(3) ?
C8 C7 H7 . . 126.2 ?
C6 C7 H7 . . 126.2 ?
Fe1 C7 H7 . . 125.9 ?
C9 C8 C7 . . 109.2(7) ?
C9 C8 Fe1 . . 70.2(4) ?
C7 C8 Fe1 . . 69.9(4) ?
C9 C8 H8 . . 125.4 ?
C7 C8 H8 . . 125.4 ?
Fe1 C8 H8 . . 126.1 ?
C8 C9 C10 . . 108.9(7) ?
C8 C9 Fe1 . . 70.3(4) ?
C10 C9 Fe1 . . 69.2(3) ?
C8 C9 H9 . . 125.6 ?
C10 C9 H9 . . 125.6 ?
Fe1 C9 H9 . . 126.5 ?
C6 C10 C9 . . 105.0(5) ?
C6 C10 C11 . . 130.5(5) ?
C9 C10 C11 . . 124.6(5) ?
C6 C10 Fe1 . . 69.3(3) ?
C9 C10 Fe1 . . 68.8(3) ?
C11 C10 Fe1 . . 126.5(3) ?
N4 C11 C10 . . 113.6(4) ?
N4 C11 H11A . . 108.9 ?
C10 C11 H11A . . 108.9 ?
N4 C11 H11B . . 108.9 ?
C10 C11 H11B . . 108.9 ?
H11A C11 H11B . . 107.7 ?
N4 C12 C13 . . 112.4(4) ?
N4 C12 H12A . . 109.1 ?
C13 C12 H12A . . 109.1 ?
N4 C12 H12B . . 109.1 ?
C13 C12 H12B . . 109.1 ?
H12A C12 H12B . . 107.9 ?
C18 C13 C14 . . 117.7(6) ?
C18 C13 C12 . . 120.2(5) ?
C14 C13 C12 . . 122.1(6) ?
C13 C14 C15 . . 119.9(6) ?
C13 C14 H14 . . 120.1 ?
C15 C14 H14 . . 120.1 ?
C16 C15 C14 . . 121.4(6) ?
C16 C15 H15A . . 119.3 ?
C14 C15 H15A . . 119.3 ?
C17 C16 C15 . . 118.3(7) ?
C17 C16 H16 . . 120.8 ?
C15 C16 H16 . . 120.8 ?
C16 C17 C18 . . 121.4(6) ?
C16 C17 C19 . . 118.6(6) ?
C18 C17 C19 . . 120.0(6) ?
C17 C18 C13 . . 121.3(5) ?
C17 C18 H18 . . 119.4 ?
C13 C18 H18 . . 119.4 ?
N1 C19 C17 . . 178.4(10) ?
N4 C20 C21 . . 114.6(5) ?
N4 C20 C25 . . 113.7(4) ?
C21 C20 C25 . . 109.0(4) ?
N4 C20 H20 . . 106.3 ?
C21 C20 H20 . . 106.3 ?
C25 C20 H20 . . 106.3 ?
C20 C21 C22 . . 110.1(6) ?
C20 C21 H21A . . 109.6 ?
C22 C21 H21A . . 109.6 ?
C20 C21 H21B . . 109.6 ?
C22 C21 H21B . . 109.6 ?
H21A C21 H21B . . 108.2 ?
C23 C22 C21 . . 110.0(6) ?
C23 C22 H22A . . 109.7 ?
C21 C22 H22A . . 109.7 ?
C23 C22 H22B . . 109.7 ?
C21 C22 H22B . . 109.7 ?
H22A C22 H22B . . 108.2 ?
C24 C23 C22 . . 110.3(5) ?
C24 C23 H23A . . 109.6 ?
C22 C23 H23A . . 109.6 ?
C24 C23 H23B . . 109.6 ?
C22 C23 H23B . . 109.6 ?
H23A C23 H23B . . 108.1 ?
C23 C24 C25 . . 111.9(6) ?
C23 C24 H24A . . 109.2 ?
C25 C24 H24A . . 109.2 ?
C23 C24 H24B . . 109.2 ?
C25 C24 H24B . . 109.2 ?
H24A C24 H24B . . 107.9 ?
N3 C25 C20 . . 113.4(4) ?
N3 C25 C24 . . 114.6(4) ?
C20 C25 C24 . . 108.1(4) ?
N3 C25 H25 . . 106.7 ?
C20 C25 H25 . . 106.7 ?
C24 C25 H25 . . 106.7 ?
N3 C26 C27 . . 109.8(4) ?
N3 C26 H26A . . 109.7 ?
C27 C26 H26A . . 109.7 ?
N3 C26 H26B . . 109.7 ?
C27 C26 H26B . . 109.7 ?
H26A C26 H26B . . 108.2 ?
C28 C27 C32 . . 119.4(5) ?
C28 C27 C26 . . 118.2(4) ?
C32 C27 C26 . . 122.5(5) ?
C27 C28 C29 . . 120.1(5) ?
C27 C28 H28 . . 119.9 ?
C29 C28 H28 . . 119.9 ?
C30 C29 C28 . . 120.2(6) ?
C30 C29 C33 . . 120.8(6) ?
C28 C29 C33 . . 119.0(5) ?
C31 C30 C29 . . 119.8(6) ?
C31 C30 H30 . . 120.1 ?
C29 C30 H30 . . 120.1 ?
C30 C31 C32 . . 120.0(5) ?
C30 C31 H31 . . 120.0 ?
C32 C31 H31 . . 120.0 ?
C27 C32 C31 . . 120.4(5) ?
C27 C32 H32 . . 119.8 ?
C31 C32 H32 . . 119.8 ?
N2 C33 C29 . . 178.7(8) ?
N3 C34 C35 . . 113.2(4) ?
N3 C34 H34A . . 108.9 ?
C35 C34 H34A . . 108.9 ?
N3 C34 H34B . . 108.9 ?
C35 C34 H34B . . 108.9 ?
H34A C34 H34B . . 107.8 ?
C39 C35 C36 . . 107.3(6) ?
C39 C35 C34 . . 126.7(7) ?
C36 C35 C34 . . 126.0(6) ?
C39 C35 Fe2 . . 69.1(4) ?
C36 C35 Fe2 . . 70.1(3) ?
C34 C35 Fe2 . . 128.4(4) ?
C37 C36 C35 . . 108.7(6) ?
C37 C36 Fe2 . . 69.7(4) ?
C35 C36 Fe2 . . 68.3(4) ?
C37 C36 H36 . . 125.7 ?
C35 C36 H36 . . 125.6 ?
Fe2 C36 H36 . . 128.0 ?
C38 C37 C36 . . 108.0(7) ?
C38 C37 Fe2 . . 68.8(4) ?
C36 C37 Fe2 . . 70.6(4) ?
C38 C37 H37 . . 126.0 ?
C36 C37 H37 . . 126.0 ?
Fe2 C37 H37 . . 126.1 ?
C37 C38 C39 . . 110.2(7) ?
C37 C38 Fe2 . . 71.9(4) ?
C39 C38 Fe2 . . 69.1(4) ?
C37 C38 H38 . . 124.9 ?
C39 C38 H38 . . 124.9 ?
Fe2 C38 H38 . . 125.7 ?
C35 C39 C38 . . 105.8(7) ?
C35 C39 Fe2 . . 70.4(4) ?
C38 C39 Fe2 . . 68.4(4) ?
C35 C39 H39 . . 127.1 ?
C38 C39 H39 . . 127.1 ?
Fe2 C39 H39 . . 125.7 ?
C41 C40 C44 . . 107.4(7) ?
C41 C40 Fe2 . . 69.1(4) ?
C44 C40 Fe2 . . 69.2(4) ?
C41 C40 H40 . . 126.3 ?
C44 C40 H40 . . 126.3 ?
Fe2 C40 H40 . . 127.0 ?
C42 C41 C40 . . 108.6(6) ?
C42 C41 Fe2 . . 70.1(4) ?
C40 C41 Fe2 . . 70.9(4) ?
C42 C41 H41 . . 125.7 ?
C40 C41 H41 . . 125.7 ?
Fe2 C41 H41 . . 124.9 ?
C41 C42 C43 . . 108.5(6) ?
C41 C42 Fe2 . . 70.4(3) ?
C43 C42 Fe2 . . 69.5(3) ?
C41 C42 H42 . . 125.8 ?
C43 C42 H42 . . 125.8 ?
Fe2 C42 H42 . . 125.9 ?
C44 C43 C42 . . 108.2(7) ?
C44 C43 Fe2 . . 70.8(4) ?
C42 C43 Fe2 . . 69.8(4) ?
C44 C43 H43 . . 125.9 ?
C42 C43 H43 . . 125.9 ?
Fe2 C43 H43 . . 125.1 ?
C43 C44 C40 . . 107.4(6) ?
C43 C44 Fe2 . . 69.3(4) ?
C40 C44 Fe2 . . 70.2(4) ?
C43 C44 H44 . . 126.3 ?
C40 C44 H44 . . 126.3 ?
Fe2 C44 H44 . . 125.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C5 . 2.023(6) ?
Fe1 C6 . 2.029(5) ?
Fe1 C4 . 2.029(7) ?
Fe1 C7 . 2.033(7) ?
Fe1 C9 . 2.035(5) ?
Fe1 C8 . 2.036(7) ?
Fe1 C1 . 2.038(7) ?
Fe1 C2 . 2.038(7) ?
Fe1 C10 . 2.041(4) ?
Fe1 C3 . 2.047(7) ?
Fe2 C43 . 2.019(6) ?
Fe2 C38 . 2.020(6) ?
Fe2 C42 . 2.023(5) ?
Fe2 C41 . 2.026(6) ?
Fe2 C39 . 2.030(6) ?
Fe2 C44 . 2.037(6) ?
Fe2 C35 . 2.046(6) ?
Fe2 C40 . 2.051(7) ?
Fe2 C37 . 2.059(7) ?
Fe2 C36 . 2.072(6) ?
N1 C19 . 1.133(9) ?
N2 C33 . 1.156(9) ?
N3 C25 . 1.453(6) ?
N3 C34 . 1.465(5) ?
N3 C26 . 1.475(6) ?
N4 C11 . 1.468(5) ?
N4 C12 . 1.474(6) ?
N4 C20 . 1.474(6) ?
C1 C5 . 1.412(10) ?
C1 C2 . 1.429(11) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.430(9) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.355(10) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.397(10) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C10 . 1.408(7) ?
C6 C7 . 1.420(10) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.393(11) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.375(10) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.460(7) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.498(7) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C13 . 1.479(8) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C18 . 1.388(8) ?
C13 C14 . 1.402(8) ?
C14 C15 . 1.405(9) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.376(10) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.374(8) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.383(8) ?
C17 C19 . 1.435(10) ?
C18 H18 . 0.9300 ?
C20 C21 . 1.535(8) ?
C20 C25 . 1.550(6) ?
C20 H20 . 0.9800 ?
C21 C22 . 1.545(10) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 C23 . 1.530(9) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.499(9) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 C25 . 1.569(7) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 H25 . 0.9800 ?
C26 C27 . 1.508(7) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 C28 . 1.366(7) ?
C27 C32 . 1.373(7) ?
C28 C29 . 1.401(8) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.372(8) ?
C29 C33 . 1.429(10) ?
C30 C31 . 1.358(10) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.401(9) ?
C31 H31 . 0.9300 ?
C32 H32 . 0.9300 ?
C34 C35 . 1.473(8) ?
C34 H34A . 0.9700 ?
C34 H34B . 0.9700 ?
C35 C39 . 1.410(10) ?
C35 C36 . 1.461(11) ?
C36 C37 . 1.402(9) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.372(10) ?
C37 H37 . 0.9300 ?
C38 C39 . 1.467(10) ?
C38 H38 . 0.9300 ?
C39 H39 . 0.9300 ?
C40 C41 . 1.395(9) ?
C40 C44 . 1.420(9) ?
C40 H40 . 0.9300 ?
C41 C42 . 1.370(11) ?
C41 H41 . 0.9300 ?
C42 C43 . 1.403(11) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.384(10) ?
C43 H43 . 0.9300 ?
C44 H44 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C21 H21A N1 1_554 0.97 2.59 3.486(9) 154 yes
C37 H37 N2 2_547 0.93 2.59 3.364(11) 141 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 Fe1 C1 C5 . . . . -75.7(5) ?
C4 Fe1 C1 C5 . . . . 38.0(4) ?
C7 Fe1 C1 C5 . . . . -117.6(5) ?
C9 Fe1 C1 C5 . . . . 167.4(6) ?
C8 Fe1 C1 C5 . . . . -159.5(5) ?
C2 Fe1 C1 C5 . . . . 118.6(6) ?
C10 Fe1 C1 C5 . . . . -40.1(10) ?
C3 Fe1 C1 C5 . . . . 80.0(5) ?
C5 Fe1 C1 C2 . . . . -118.6(6) ?
C6 Fe1 C1 C2 . . . . 165.7(4) ?
C4 Fe1 C1 C2 . . . . -80.5(5) ?
C7 Fe1 C1 C2 . . . . 123.8(5) ?
C9 Fe1 C1 C2 . . . . 48.9(8) ?
C8 Fe1 C1 C2 . . . . 81.9(5) ?
C10 Fe1 C1 C2 . . . . -158.7(7) ?
C3 Fe1 C1 C2 . . . . -38.5(4) ?
C5 C1 C2 C3 . . . . 1.0(7) ?
Fe1 C1 C2 C3 . . . . 60.1(5) ?
C5 C1 C2 Fe1 . . . . -59.1(4) ?
C5 Fe1 C2 C1 . . . . 38.0(4) ?
C6 Fe1 C2 C1 . . . . -43.4(12) ?
C4 Fe1 C2 C1 . . . . 81.7(5) ?
C7 Fe1 C2 C1 . . . . -76.0(6) ?
C9 Fe1 C2 C1 . . . . -158.5(4) ?
C8 Fe1 C2 C1 . . . . -116.9(5) ?
C10 Fe1 C2 C1 . . . . 164.2(5) ?
C3 Fe1 C2 C1 . . . . 117.9(7) ?
C5 Fe1 C2 C3 . . . . -79.9(5) ?
C6 Fe1 C2 C3 . . . . -161.3(8) ?
C4 Fe1 C2 C3 . . . . -36.2(5) ?
C7 Fe1 C2 C3 . . . . 166.0(5) ?
C9 Fe1 C2 C3 . . . . 83.6(5) ?
C8 Fe1 C2 C3 . . . . 125.1(5) ?
C1 Fe1 C2 C3 . . . . -117.9(7) ?
C10 Fe1 C2 C3 . . . . 46.3(9) ?
C1 C2 C3 C4 . . . . -0.6(8) ?
Fe1 C2 C3 C4 . . . . 59.2(5) ?
C1 C2 C3 Fe1 . . . . -59.9(5) ?
C5 Fe1 C3 C4 . . . . -36.9(4) ?
C6 Fe1 C3 C4 . . . . 47.9(8) ?
C7 Fe1 C3 C4 . . . . -162.0(10) ?
C9 Fe1 C3 C4 . . . . 125.4(4) ?
C8 Fe1 C3 C4 . . . . 165.5(4) ?
C1 Fe1 C3 C4 . . . . -80.9(4) ?
C2 Fe1 C3 C4 . . . . -119.5(7) ?
C10 Fe1 C3 C4 . . . . 80.8(5) ?
C5 Fe1 C3 C2 . . . . 82.7(5) ?
C6 Fe1 C3 C2 . . . . 167.5(5) ?
C4 Fe1 C3 C2 . . . . 119.5(7) ?
C7 Fe1 C3 C2 . . . . -42.4(13) ?
C9 Fe1 C3 C2 . . . . -115.0(5) ?
C8 Fe1 C3 C2 . . . . -75.0(6) ?
C1 Fe1 C3 C2 . . . . 38.6(5) ?
C10 Fe1 C3 C2 . . . . -159.6(4) ?
C2 C3 C4 C5 . . . . 0.0(8) ?
Fe1 C3 C4 C5 . . . . 58.8(4) ?
C2 C3 C4 Fe1 . . . . -58.8(5) ?
C5 Fe1 C4 C3 . . . . 121.1(6) ?
C6 Fe1 C4 C3 . . . . -158.0(4) ?
C7 Fe1 C4 C3 . . . . 166.8(6) ?
C9 Fe1 C4 C3 . . . . -73.4(5) ?
C8 Fe1 C4 C3 . . . . -40.6(11) ?
C1 Fe1 C4 C3 . . . . 82.8(5) ?
C2 Fe1 C4 C3 . . . . 38.2(4) ?
C10 Fe1 C4 C3 . . . . -116.0(4) ?
C6 Fe1 C4 C5 . . . . 80.8(5) ?
C7 Fe1 C4 C5 . . . . 45.7(9) ?
C9 Fe1 C4 C5 . . . . 165.5(4) ?
C8 Fe1 C4 C5 . . . . -161.8(8) ?
C1 Fe1 C4 C5 . . . . -38.3(4) ?
C2 Fe1 C4 C5 . . . . -82.9(4) ?
C10 Fe1 C4 C5 . . . . 122.9(4) ?
C3 Fe1 C4 C5 . . . . -121.1(6) ?
C3 C4 C5 C1 . . . . 0.6(7) ?
Fe1 C4 C5 C1 . . . . 60.5(4) ?
C3 C4 C5 Fe1 . . . . -59.8(5) ?
C2 C1 C5 C4 . . . . -1.0(6) ?
Fe1 C1 C5 C4 . . . . -60.4(4) ?
C2 C1 C5 Fe1 . . . . 59.4(4) ?
C6 Fe1 C5 C4 . . . . -117.7(4) ?
C7 Fe1 C5 C4 . . . . -160.7(4) ?
C9 Fe1 C5 C4 . . . . -43.5(10) ?
C8 Fe1 C5 C4 . . . . 166.1(7) ?
C1 Fe1 C5 C4 . . . . 118.2(6) ?
C2 Fe1 C5 C4 . . . . 79.9(4) ?
C10 Fe1 C5 C4 . . . . -76.0(5) ?
C3 Fe1 C5 C4 . . . . 35.5(4) ?
C6 Fe1 C5 C1 . . . . 124.0(4) ?
C4 Fe1 C5 C1 . . . . -118.2(6) ?
C7 Fe1 C5 C1 . . . . 81.1(5) ?
C9 Fe1 C5 C1 . . . . -161.8(8) ?
C8 Fe1 C5 C1 . . . . 47.9(9) ?
C2 Fe1 C5 C1 . . . . -38.3(4) ?
C10 Fe1 C5 C1 . . . . 165.8(4) ?
C3 Fe1 C5 C1 . . . . -82.7(5) ?
C5 Fe1 C6 C10 . . . . 122.0(4) ?
C4 Fe1 C6 C10 . . . . 79.7(4) ?
C7 Fe1 C6 C10 . . . . -120.5(6) ?
C9 Fe1 C6 C10 . . . . -40.3(3) ?
C8 Fe1 C6 C10 . . . . -83.0(4) ?
C1 Fe1 C6 C10 . . . . 163.7(4) ?
C2 Fe1 C6 C10 . . . . -162.6(9) ?
C3 Fe1 C6 C10 . . . . 46.6(8) ?
C5 Fe1 C6 C7 . . . . -117.4(5) ?
C4 Fe1 C6 C7 . . . . -159.7(5) ?
C9 Fe1 C6 C7 . . . . 80.3(5) ?
C8 Fe1 C6 C7 . . . . 37.5(4) ?
C1 Fe1 C6 C7 . . . . -75.8(5) ?
C2 Fe1 C6 C7 . . . . -42.1(12) ?
C10 Fe1 C6 C7 . . . . 120.5(6) ?
C3 Fe1 C6 C7 . . . . 167.2(7) ?
C10 C6 C7 C8 . . . . -0.7(7) ?
Fe1 C6 C7 C8 . . . . -59.9(5) ?
C10 C6 C7 Fe1 . . . . 59.2(4) ?
C5 Fe1 C7 C8 . . . . -159.9(4) ?
C6 Fe1 C7 C8 . . . . 118.7(6) ?
C4 Fe1 C7 C8 . . . . 167.2(6) ?
C9 Fe1 C7 C8 . . . . 36.5(4) ?
C1 Fe1 C7 C8 . . . . -117.3(4) ?
C2 Fe1 C7 C8 . . . . -75.2(5) ?
C10 Fe1 C7 C8 . . . . 81.9(4) ?
C3 Fe1 C7 C8 . . . . -42.3(12) ?
C5 Fe1 C7 C6 . . . . 81.4(5) ?
C4 Fe1 C7 C6 . . . . 48.5(9) ?
C9 Fe1 C7 C6 . . . . -82.2(4) ?
C8 Fe1 C7 C6 . . . . -118.7(6) ?
C1 Fe1 C7 C6 . . . . 124.0(4) ?
C2 Fe1 C7 C6 . . . . 166.1(4) ?
C10 Fe1 C7 C6 . . . . -36.8(3) ?
C3 Fe1 C7 C6 . . . . -160.9(9) ?
C6 C7 C8 C9 . . . . 0.1(8) ?
Fe1 C7 C8 C9 . . . . -59.4(5) ?
C6 C7 C8 Fe1 . . . . 59.5(4) ?
C5 Fe1 C8 C9 . . . . 166.8(6) ?
C6 Fe1 C8 C9 . . . . 81.9(4) ?
C4 Fe1 C8 C9 . . . . -43.3(11) ?
C7 Fe1 C8 C9 . . . . 120.3(6) ?
C1 Fe1 C8 C9 . . . . -158.8(4) ?
C2 Fe1 C8 C9 . . . . -115.6(4) ?
C10 Fe1 C8 C9 . . . . 38.3(4) ?
C3 Fe1 C8 C9 . . . . -73.8(5) ?
C5 Fe1 C8 C7 . . . . 46.5(9) ?
C6 Fe1 C8 C7 . . . . -38.3(4) ?
C4 Fe1 C8 C7 . . . . -163.6(8) ?
C9 Fe1 C8 C7 . . . . -120.3(6) ?
C1 Fe1 C8 C7 . . . . 80.9(5) ?
C2 Fe1 C8 C7 . . . . 124.1(4) ?
C10 Fe1 C8 C7 . . . . -82.0(4) ?
C3 Fe1 C8 C7 . . . . 165.9(4) ?
C7 C8 C9 C10 . . . . 0.6(7) ?
Fe1 C8 C9 C10 . . . . -58.6(4) ?
C7 C8 C9 Fe1 . . . . 59.2(5) ?
C5 Fe1 C9 C8 . . . . -161.7(8) ?
C6 Fe1 C9 C8 . . . . -81.4(5) ?
C4 Fe1 C9 C8 . . . . 164.7(5) ?
C7 Fe1 C9 C8 . . . . -37.0(5) ?
C1 Fe1 C9 C8 . . . . 47.2(9) ?
C2 Fe1 C9 C8 . . . . 82.1(6) ?
C10 Fe1 C9 C8 . . . . -120.2(6) ?
C3 Fe1 C9 C8 . . . . 125.5(5) ?
C5 Fe1 C9 C10 . . . . -41.5(10) ?
C6 Fe1 C9 C10 . . . . 38.8(3) ?
C4 Fe1 C9 C10 . . . . -75.0(4) ?
C7 Fe1 C9 C10 . . . . 83.2(4) ?
C8 Fe1 C9 C10 . . . . 120.2(6) ?
C1 Fe1 C9 C10 . . . . 167.4(6) ?
C2 Fe1 C9 C10 . . . . -157.7(3) ?
C3 Fe1 C9 C10 . . . . -114.3(4) ?
C7 C6 C10 C9 . . . . 1.0(5) ?
Fe1 C6 C10 C9 . . . . 59.9(3) ?
C7 C6 C10 C11 . . . . -179.8(5) ?
Fe1 C6 C10 C11 . . . . -121.0(5) ?
C7 C6 C10 Fe1 . . . . -58.9(4) ?
C8 C9 C10 C6 . . . . -1.0(6) ?
Fe1 C9 C10 C6 . . . . -60.3(3) ?
C8 C9 C10 C11 . . . . 179.8(5) ?
Fe1 C9 C10 C11 . . . . 120.6(4) ?
C8 C9 C10 Fe1 . . . . 59.3(4) ?
C5 Fe1 C10 C6 . . . . -77.3(5) ?
C4 Fe1 C10 C6 . . . . -118.5(4) ?
C7 Fe1 C10 C6 . . . . 37.2(5) ?
C9 Fe1 C10 C6 . . . . 116.3(5) ?
C8 Fe1 C10 C6 . . . . 80.2(5) ?
C1 Fe1 C10 C6 . . . . -46.7(9) ?
C2 Fe1 C10 C6 . . . . 168.0(6) ?
C3 Fe1 C10 C6 . . . . -158.9(4) ?
C5 Fe1 C10 C9 . . . . 166.4(4) ?
C6 Fe1 C10 C9 . . . . -116.3(5) ?
C4 Fe1 C10 C9 . . . . 125.2(4) ?
C7 Fe1 C10 C9 . . . . -79.1(5) ?
C8 Fe1 C10 C9 . . . . -36.1(5) ?
C1 Fe1 C10 C9 . . . . -163.0(8) ?
C2 Fe1 C10 C9 . . . . 51.7(7) ?
C3 Fe1 C10 C9 . . . . 84.8(4) ?
C5 Fe1 C10 C11 . . . . 48.4(5) ?
C6 Fe1 C10 C11 . . . . 125.7(6) ?
C4 Fe1 C10 C11 . . . . 7.2(5) ?
C7 Fe1 C10 C11 . . . . 162.9(6) ?
C9 Fe1 C10 C11 . . . . -118.0(6) ?
C8 Fe1 C10 C11 . . . . -154.1(6) ?
C1 Fe1 C10 C11 . . . . 79.0(9) ?
C2 Fe1 C10 C11 . . . . -66.3(8) ?
C3 Fe1 C10 C11 . . . . -33.3(6) ?
C12 N4 C11 C10 . . . . 172.7(4) ?
C20 N4 C11 C10 . . . . -58.8(5) ?
C6 C10 C11 N4 . . . . -87.2(6) ?
C9 C10 C11 N4 . . . . 91.7(5) ?
Fe1 C10 C11 N4 . . . . 179.7(3) ?
C11 N4 C12 C13 . . . . -73.5(5) ?
C20 N4 C12 C13 . . . . 158.3(4) ?
N4 C12 C13 C18 . . . . -66.0(6) ?
N4 C12 C13 C14 . . . . 113.2(5) ?
C18 C13 C14 C15 . . . . -2.7(8) ?
C12 C13 C14 C15 . . . . 178.1(5) ?
C13 C14 C15 C16 . . . . 2.6(9) ?
C14 C15 C16 C17 . . . . -1.4(10) ?
C15 C16 C17 C18 . . . . 0.5(9) ?
C15 C16 C17 C19 . . . . 179.7(6) ?
C16 C17 C18 C13 . . . . -0.7(9) ?
C19 C17 C18 C13 . . . . -179.9(6) ?
C14 C13 C18 C17 . . . . 1.8(8) ?
C12 C13 C18 C17 . . . . -179.0(5) ?
C11 N4 C20 C21 . . . . -64.2(6) ?
C12 N4 C20 C21 . . . . 61.2(5) ?
C11 N4 C20 C25 . . . . 169.6(4) ?
C12 N4 C20 C25 . . . . -65.0(5) ?
N4 C20 C21 C22 . . . . 170.3(5) ?
C25 C20 C21 C22 . . . . -61.1(7) ?
C20 C21 C22 C23 . . . . 59.6(8) ?
C21 C22 C23 C24 . . . . -57.5(9) ?
C22 C23 C24 C25 . . . . 57.8(8) ?
C34 N3 C25 C20 . . . . 162.1(4) ?
C26 N3 C25 C20 . . . . -68.4(6) ?
C34 N3 C25 C24 . . . . -73.0(5) ?
C26 N3 C25 C24 . . . . 56.5(5) ?
N4 C20 C25 N3 . . . . -43.6(6) ?
C21 C20 C25 N3 . . . . -172.8(5) ?
N4 C20 C25 C24 . . . . -171.8(4) ?
C21 C20 C25 C24 . . . . 59.0(6) ?
C23 C24 C25 N3 . . . . 173.9(5) ?
C23 C24 C25 C20 . . . . -58.5(7) ?
C25 N3 C26 C27 . . . . 148.3(4) ?
C34 N3 C26 C27 . . . . -81.2(5) ?
N3 C26 C27 C28 . . . . -68.3(5) ?
N3 C26 C27 C32 . . . . 111.0(5) ?
C32 C27 C28 C29 . . . . 1.1(8) ?
C26 C27 C28 C29 . . . . -179.6(5) ?
C27 C28 C29 C30 . . . . -0.3(9) ?
C27 C28 C29 C33 . . . . -179.5(5) ?
C28 C29 C30 C31 . . . . -1.8(10) ?
C33 C29 C30 C31 . . . . 177.4(7) ?
C29 C30 C31 C32 . . . . 3.1(11) ?
C28 C27 C32 C31 . . . . 0.2(8) ?
C26 C27 C32 C31 . . . . -179.1(5) ?
C30 C31 C32 C27 . . . . -2.3(10) ?
C25 N3 C34 C35 . . . . -83.8(6) ?
C26 N3 C34 C35 . . . . 144.7(5) ?
N3 C34 C35 C39 . . . . -87.6(7) ?
N3 C34 C35 C36 . . . . 88.8(6) ?
N3 C34 C35 Fe2 . . . . -178.9(4) ?
C43 Fe2 C35 C39 . . . . -168.5(4) ?
C38 Fe2 C35 C39 . . . . 40.3(4) ?
C42 Fe2 C35 C39 . . . . 162.2(10) ?
C41 Fe2 C35 C39 . . . . -53.0(8) ?
C44 Fe2 C35 C39 . . . . -128.5(4) ?
C40 Fe2 C35 C39 . . . . -85.9(5) ?
C37 Fe2 C35 C39 . . . . 82.6(4) ?
C36 Fe2 C35 C39 . . . . 118.4(5) ?
C43 Fe2 C35 C36 . . . . 73.1(5) ?
C38 Fe2 C35 C36 . . . . -78.1(4) ?
C42 Fe2 C35 C36 . . . . 43.8(12) ?
C41 Fe2 C35 C36 . . . . -171.4(5) ?
C39 Fe2 C35 C36 . . . . -118.4(5) ?
C44 Fe2 C35 C36 . . . . 113.1(4) ?
C40 Fe2 C35 C36 . . . . 155.7(3) ?
C37 Fe2 C35 C36 . . . . -35.9(4) ?
C43 Fe2 C35 C34 . . . . -47.6(8) ?
C38 Fe2 C35 C34 . . . . 161.2(7) ?
C42 Fe2 C35 C34 . . . . -76.9(13) ?
C41 Fe2 C35 C34 . . . . 67.9(9) ?
C39 Fe2 C35 C34 . . . . 120.9(8) ?
C44 Fe2 C35 C34 . . . . -7.6(7) ?
C40 Fe2 C35 C34 . . . . 35.1(7) ?
C37 Fe2 C35 C34 . . . . -156.5(7) ?
C36 Fe2 C35 C34 . . . . -120.7(8) ?
C39 C35 C36 C37 . . . . -1.4(6) ?
C34 C35 C36 C37 . . . . -178.4(5) ?
Fe2 C35 C36 C37 . . . . 58.0(4) ?
C39 C35 C36 Fe2 . . . . -59.4(4) ?
C34 C35 C36 Fe2 . . . . 123.6(6) ?
C43 Fe2 C36 C37 . . . . 112.5(5) ?
C38 Fe2 C36 C37 . . . . -37.1(4) ?
C42 Fe2 C36 C37 . . . . 72.2(5) ?
C41 Fe2 C36 C37 . . . . 45.5(11) ?
C39 Fe2 C36 C37 . . . . -83.2(4) ?
C44 Fe2 C36 C37 . . . . 154.1(4) ?
C35 Fe2 C36 C37 . . . . -121.0(5) ?
C40 Fe2 C36 C37 . . . . -174.7(6) ?
C43 Fe2 C36 C35 . . . . -126.4(4) ?
C38 Fe2 C36 C35 . . . . 83.9(4) ?
C42 Fe2 C36 C35 . . . . -166.7(4) ?
C41 Fe2 C36 C35 . . . . 166.5(9) ?
C39 Fe2 C36 C35 . . . . 37.8(4) ?
C44 Fe2 C36 C35 . . . . -84.9(4) ?
C40 Fe2 C36 C35 . . . . -53.7(7) ?
C37 Fe2 C36 C35 . . . . 121.0(5) ?
C35 C36 C37 C38 . . . . 1.7(7) ?
Fe2 C36 C37 C38 . . . . 58.9(4) ?
C35 C36 C37 Fe2 . . . . -57.2(4) ?
C43 Fe2 C37 C38 . . . . 157.2(4) ?
C42 Fe2 C37 C38 . . . . 114.3(5) ?
C41 Fe2 C37 C38 . . . . 75.5(5) ?
C39 Fe2 C37 C38 . . . . -38.2(4) ?
C44 Fe2 C37 C38 . . . . -170.6(5) ?
C35 Fe2 C37 C38 . . . . -81.6(4) ?
C40 Fe2 C37 C38 . . . . 50.9(13) ?
C36 Fe2 C37 C38 . . . . -119.1(6) ?
C43 Fe2 C37 C36 . . . . -83.6(5) ?
C38 Fe2 C37 C36 . . . . 119.1(6) ?
C42 Fe2 C37 C36 . . . . -126.5(5) ?
C41 Fe2 C37 C36 . . . . -165.3(5) ?
C39 Fe2 C37 C36 . . . . 80.9(4) ?
C44 Fe2 C37 C36 . . . . -51.4(7) ?
C35 Fe2 C37 C36 . . . . 37.5(4) ?
C40 Fe2 C37 C36 . . . . 170.1(11) ?
C36 C37 C38 C39 . . . . -1.4(7) ?
Fe2 C37 C38 C39 . . . . 58.7(4) ?
C36 C37 C38 Fe2 . . . . -60.0(4) ?
C43 Fe2 C38 C37 . . . . -44.9(7) ?
C42 Fe2 C38 C37 . . . . -82.5(5) ?
C41 Fe2 C38 C37 . . . . -125.3(4) ?
C39 Fe2 C38 C37 . . . . 120.9(6) ?
C44 Fe2 C38 C37 . . . . 155.4(12) ?
C35 Fe2 C38 C37 . . . . 82.5(4) ?
C40 Fe2 C38 C37 . . . . -165.9(4) ?
C36 Fe2 C38 C37 . . . . 37.4(4) ?
C43 Fe2 C38 C39 . . . . -165.8(5) ?
C42 Fe2 C38 C39 . . . . 156.6(5) ?
C41 Fe2 C38 C39 . . . . 113.8(5) ?
C44 Fe2 C38 C39 . . . . 34.5(16) ?
C35 Fe2 C38 C39 . . . . -38.4(4) ?
C40 Fe2 C38 C39 . . . . 73.2(5) ?
C37 Fe2 C38 C39 . . . . -120.9(6) ?
C36 Fe2 C38 C39 . . . . -83.5(5) ?
C36 C35 C39 C38 . . . . 0.5(6) ?
C34 C35 C39 C38 . . . . 177.5(5) ?
Fe2 C35 C39 C38 . . . . -59.5(4) ?
C36 C35 C39 Fe2 . . . . 60.0(4) ?
C34 C35 C39 Fe2 . . . . -123.0(6) ?
C37 C38 C39 C35 . . . . 0.5(7) ?
Fe2 C38 C39 C35 . . . . 60.8(4) ?
C37 C38 C39 Fe2 . . . . -60.3(4) ?
C43 Fe2 C39 C35 . . . . 36.6(13) ?
C38 Fe2 C39 C35 . . . . -116.9(6) ?
C42 Fe2 C39 C35 . . . . -169.3(6) ?
C41 Fe2 C39 C35 . . . . 156.0(4) ?
C44 Fe2 C39 C35 . . . . 71.1(5) ?
C40 Fe2 C39 C35 . . . . 113.2(4) ?
C37 Fe2 C39 C35 . . . . -81.4(4) ?
C36 Fe2 C39 C35 . . . . -38.8(4) ?
C43 Fe2 C39 C38 . . . . 153.5(10) ?
C42 Fe2 C39 C38 . . . . -52.4(9) ?
C41 Fe2 C39 C38 . . . . -87.1(5) ?
C44 Fe2 C39 C38 . . . . -172.0(4) ?
C35 Fe2 C39 C38 . . . . 116.9(6) ?
C40 Fe2 C39 C38 . . . . -130.0(4) ?
C37 Fe2 C39 C38 . . . . 35.5(4) ?
C36 Fe2 C39 C38 . . . . 78.1(5) ?
C43 Fe2 C40 C41 . . . . -81.6(5) ?
C38 Fe2 C40 C41 . . . . 71.5(6) ?
C42 Fe2 C40 C41 . . . . -37.3(5) ?
C39 Fe2 C40 C41 . . . . 114.9(5) ?
C44 Fe2 C40 C41 . . . . -119.2(6) ?
C35 Fe2 C40 C41 . . . . 158.3(5) ?
C37 Fe2 C40 C41 . . . . 30.7(14) ?
C36 Fe2 C40 C41 . . . . -163.7(6) ?
C43 Fe2 C40 C44 . . . . 37.7(4) ?
C38 Fe2 C40 C44 . . . . -169.3(4) ?
C42 Fe2 C40 C44 . . . . 81.9(5) ?
C41 Fe2 C40 C44 . . . . 119.2(6) ?
C39 Fe2 C40 C44 . . . . -125.9(4) ?
C35 Fe2 C40 C44 . . . . -82.4(5) ?
C37 Fe2 C40 C44 . . . . 150.0(11) ?
C36 Fe2 C40 C44 . . . . -44.4(8) ?
C44 C40 C41 C42 . . . . 1.5(8) ?
Fe2 C40 C41 C42 . . . . 60.2(5) ?
C44 C40 C41 Fe2 . . . . -58.7(4) ?
C43 Fe2 C41 C42 . . . . -37.8(5) ?
C38 Fe2 C41 C42 . . . . 110.8(5) ?
C39 Fe2 C41 C42 . . . . 156.8(4) ?
C44 Fe2 C41 C42 . . . . -81.1(5) ?
C35 Fe2 C41 C42 . . . . -166.0(6) ?
C40 Fe2 C41 C42 . . . . -118.9(6) ?
C37 Fe2 C41 C42 . . . . 69.9(5) ?
C36 Fe2 C41 C42 . . . . 34.7(11) ?
C43 Fe2 C41 C40 . . . . 81.1(5) ?
C38 Fe2 C41 C40 . . . . -130.3(4) ?
C42 Fe2 C41 C40 . . . . 118.9(6) ?
C39 Fe2 C41 C40 . . . . -84.2(5) ?
C44 Fe2 C41 C40 . . . . 37.8(4) ?
C35 Fe2 C41 C40 . . . . -47.1(8) ?
C37 Fe2 C41 C40 . . . . -171.2(4) ?
C36 Fe2 C41 C40 . . . . 153.6(8) ?
C40 C41 C42 C43 . . . . -1.5(8) ?
Fe2 C41 C42 C43 . . . . 59.3(4) ?
C40 C41 C42 Fe2 . . . . -60.8(5) ?
C43 Fe2 C42 C41 . . . . 119.5(6) ?
C38 Fe2 C42 C41 . . . . -87.8(5) ?
C39 Fe2 C42 C41 . . . . -50.1(8) ?
C44 Fe2 C42 C41 . . . . 82.0(5) ?
C35 Fe2 C42 C41 . . . . 156.7(9) ?
C40 Fe2 C42 C41 . . . . 37.7(4) ?
C37 Fe2 C42 C41 . . . . -129.0(4) ?
C36 Fe2 C42 C41 . . . . -168.6(4) ?
C38 Fe2 C42 C43 . . . . 152.8(5) ?
C41 Fe2 C42 C43 . . . . -119.5(6) ?
C39 Fe2 C42 C43 . . . . -169.6(6) ?
C44 Fe2 C42 C43 . . . . -37.5(4) ?
C35 Fe2 C42 C43 . . . . 37.2(13) ?
C40 Fe2 C42 C43 . . . . -81.7(5) ?
C37 Fe2 C42 C43 . . . . 111.6(5) ?
C36 Fe2 C42 C43 . . . . 72.0(5) ?
C41 C42 C43 C44 . . . . 0.8(8) ?
Fe2 C42 C43 C44 . . . . 60.7(5) ?
C41 C42 C43 Fe2 . . . . -59.8(5) ?
C38 Fe2 C43 C44 . . . . -174.0(5) ?
C42 Fe2 C43 C44 . . . . -118.7(6) ?
C41 Fe2 C43 C44 . . . . -81.8(5) ?
C39 Fe2 C43 C44 . . . . 44.1(13) ?
C35 Fe2 C43 C44 . . . . 72.9(5) ?
C40 Fe2 C43 C44 . . . . -38.4(4) ?
C37 Fe2 C43 C44 . . . . 155.9(4) ?
C36 Fe2 C43 C44 . . . . 114.4(4) ?
C38 Fe2 C43 C42 . . . . -55.3(7) ?
C41 Fe2 C43 C42 . . . . 36.9(4) ?
C39 Fe2 C43 C42 . . . . 162.8(10) ?
C44 Fe2 C43 C42 . . . . 118.7(6) ?
C35 Fe2 C43 C42 . . . . -168.4(4) ?
C40 Fe2 C43 C42 . . . . 80.3(5) ?
C37 Fe2 C43 C42 . . . . -85.4(5) ?
C36 Fe2 C43 C42 . . . . -126.9(5) ?
C42 C43 C44 C40 . . . . 0.1(7) ?
Fe2 C43 C44 C40 . . . . 60.2(4) ?
C42 C43 C44 Fe2 . . . . -60.1(5) ?
C41 C40 C44 C43 . . . . -1.0(7) ?
Fe2 C40 C44 C43 . . . . -59.6(5) ?
C41 C40 C44 Fe2 . . . . 58.6(5) ?
C38 Fe2 C44 C43 . . . . 164.7(13) ?
C42 Fe2 C44 C43 . . . . 38.2(4) ?
C41 Fe2 C44 C43 . . . . 81.1(5) ?
C39 Fe2 C44 C43 . . . . -166.3(4) ?
C35 Fe2 C44 C43 . . . . -126.2(4) ?
C40 Fe2 C44 C43 . . . . 118.3(6) ?
C37 Fe2 C44 C43 . . . . -47.7(7) ?
C36 Fe2 C44 C43 . . . . -82.3(5) ?
C43 Fe2 C44 C40 . . . . -118.3(6) ?
C38 Fe2 C44 C40 . . . . 46.4(15) ?
C42 Fe2 C44 C40 . . . . -80.2(5) ?
C41 Fe2 C44 C40 . . . . -37.3(4) ?
C39 Fe2 C44 C40 . . . . 75.4(5) ?
C35 Fe2 C44 C40 . . . . 115.5(4) ?
C37 Fe2 C44 C40 . . . . -166.1(5) ?
C36 Fe2 C44 C40 . . . . 159.4(4) ?
