#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:51:17 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178704 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/15/4081528.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_4081528
loop_
_publ_author_name
'Klapp, Lutz R. R.'
'Bruhn, Clemens'
'Leibold, Michael'
'Siemeling, Ulrich'
_publ_section_title
;
 Ferrocene-Based Bis(guanidines): Superbases for Tridentate
 N,Fe,N-Coordination
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5862
_journal_paper_doi               10.1021/om400454v
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C20 H29 Fe N6, C F3 O3 S, C6 H6'
_chemical_formula_sum            'C27 H35 F3 Fe N6 O3 S'
_chemical_formula_weight         636.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 108.671(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.754(2)
_cell_length_b                   13.3093(18)
_cell_length_c                   12.2583(12)
_cell_measurement_reflns_used    4215
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      1.53
_cell_volume                     2898.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      ' 96 frames, detector distance = 135 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1884
_diffrn_reflns_av_sigmaI/netI    0.1971
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14585
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.7201
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-red ver. 1.31 (Stoe & Cie. 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.531
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.828
_refine_ls_R_factor_all          0.1736
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0840P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.2123
_reflns_number_gt                2027
_reflns_number_total             5110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400454v_si_002.cif
_cod_data_source_block           i0919
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4081528
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
C1 C 0.3188(4) 0.4138(6) 0.4098(7) 0.0448(19) Uani 1 1 d .
C2 C 0.3248(4) 0.5049(6) 0.4739(6) 0.0472(19) Uani 1 1 d .
H2 H 0.3388 0.5098 0.5554 0.057 Uiso 1 1 calc R
C3 C 0.3063(4) 0.5871(6) 0.3959(7) 0.050(2) Uani 1 1 d .
H3 H 0.3060 0.6561 0.4155 0.060 Uiso 1 1 calc R
C4 C 0.2885(5) 0.5471(6) 0.2839(7) 0.049(2) Uani 1 1 d .
H4 H 0.2740 0.5849 0.2145 0.059 Uiso 1 1 calc R
C5 C 0.2957(4) 0.4423(6) 0.2918(7) 0.048(2) Uani 1 1 d .
H5 H 0.2866 0.3975 0.2284 0.057 Uiso 1 1 calc R
C6 C 0.1514(4) 0.3928(6) 0.4240(7) 0.0455(19) Uani 1 1 d .
C7 C 0.1497(4) 0.4911(6) 0.4641(7) 0.0482(19) Uani 1 1 d .
H7 H 0.1648 0.5096 0.5431 0.058 Uiso 1 1 calc R
C8 C 0.1222(5) 0.5598(7) 0.3705(7) 0.054(2) Uani 1 1 d .
H8 H 0.1149 0.6302 0.3743 0.065 Uiso 1 1 calc R
C9 C 0.1078(4) 0.4974(7) 0.2675(7) 0.055(2) Uani 1 1 d .
H9 H 0.0885 0.5208 0.1904 0.066 Uiso 1 1 calc R
C10 C 0.1272(4) 0.3969(6) 0.3008(7) 0.0469(19) Uani 1 1 d .
H10 H 0.1247 0.3418 0.2505 0.056 Uiso 1 1 calc R
C11 C 0.3727(5) 0.2420(6) 0.4416(7) 0.051(2) Uani 1 1 d .
C12 C 0.4223(5) 0.0848(7) 0.4386(8) 0.065(3) Uani 1 1 d .
H12B H 0.4065 0.0341 0.3764 0.078 Uiso 1 1 calc R
H12A H 0.4468 0.0508 0.5130 0.078 Uiso 1 1 calc R
C13 C 0.4739(5) 0.1657(7) 0.4129(8) 0.062(2) Uani 1 1 d .
H13A H 0.5262 0.1586 0.4653 0.074 Uiso 1 1 calc R
H13B H 0.4740 0.1606 0.3323 0.074 Uiso 1 1 calc R
C14 C 0.2890(5) 0.0961(6) 0.4366(8) 0.063(2) Uani 1 1 d .
H14C H 0.2975 0.0535 0.5048 0.076 Uiso 1 1 calc R
H14B H 0.2732 0.0543 0.3672 0.076 Uiso 1 1 calc R
H14A H 0.2496 0.1454 0.4336 0.076 Uiso 1 1 calc R
C15 C 0.4764(5) 0.3559(8) 0.4228(10) 0.077(3) Uani 1 1 d .
H15C H 0.5311 0.3502 0.4581 0.093 Uiso 1 1 calc R
H15B H 0.4573 0.4080 0.4626 0.093 Uiso 1 1 calc R
H15A H 0.4645 0.3739 0.3414 0.093 Uiso 1 1 calc R
C16 C 0.1430(5) 0.2681(6) 0.5571(7) 0.054(2) Uani 1 1 d .
C17 C 0.0499(6) 0.2300(11) 0.6374(10) 0.100(4) Uani 1 1 d .
H17B H 0.0165 0.1758 0.5942 0.120 Uiso 1 1 calc R
H17A H 0.0240 0.2668 0.6841 0.120 Uiso 1 1 calc R
C18 C 0.1245(7) 0.1882(10) 0.7124(8) 0.094(4) Uani 1 1 d .
H18B H 0.1459 0.2292 0.7826 0.112 Uiso 1 1 calc R
H18A H 0.1194 0.1177 0.7348 0.112 Uiso 1 1 calc R
C19 C 0.0099(5) 0.3342(10) 0.4601(8) 0.081(3) Uani 1 1 d .
H19A H 0.0038 0.2891 0.3946 0.098 Uiso 1 1 calc R
H19B H 0.0217 0.4021 0.4398 0.098 Uiso 1 1 calc R
H19C H -0.0368 0.3358 0.4795 0.098 Uiso 1 1 calc R
C20 C 0.2508(6) 0.1777(7) 0.6858(8) 0.072(3) Uani 1 1 d .
H20C H 0.2610 0.1053 0.6888 0.087 Uiso 1 1 calc R
H20B H 0.2686 0.2055 0.7639 0.087 Uiso 1 1 calc R
H20A H 0.2772 0.2107 0.6383 0.087 Uiso 1 1 calc R
C21 C 0.2231(6) 0.1724(8) 0.0866(8) 0.066(3) Uani 1 1 d .
C22 C 0.0293(8) 0.0666(14) 0.1647(14) 0.139(7) Uani 1 1 d .
H22 H 0.0499 0.0594 0.1037 0.167 Uiso 1 1 calc R
C23 C 0.0770(6) 0.0720(9) 0.2746(11) 0.083(3) Uani 1 1 d .
H23 H 0.1298 0.0762 0.2889 0.100 Uiso 1 1 calc R
C24 C 0.0495(8) 0.0714(9) 0.3621(10) 0.098(4) Uani 1 1 d .
H24 H 0.0818 0.0740 0.4397 0.118 Uiso 1 1 calc R
C25 C 0.5000 0.3333(17) 0.7500 0.143(10) Uani 1 2 d S
H25 H 0.5000 0.4047 0.7500 0.172 Uiso 1 2 calc SR
C26 C 0.4440(8) 0.2703(12) 0.7795(11) 0.103(4) Uani 1 1 d .
H26 H 0.4056 0.2999 0.8042 0.124 Uiso 1 1 calc R
C27 C 0.4487(8) 0.1686(12) 0.7702(10) 0.099(4) Uani 1 1 d .
H27 H 0.4081 0.1314 0.7803 0.119 Uiso 1 1 calc R
C28 C 0.5000 0.116(2) 0.7500 0.119(7) Uani 1 2 d S
H28 H 0.5000 0.0448 0.7500 0.143 Uiso 1 2 calc SR
F1 F 0.2154(4) 0.1851(5) 0.1899(5) 0.0933(19) Uani 1 1 d .
F2 F 0.1852(3) 0.0921(5) 0.0376(6) 0.102(2) Uani 1 1 d .
F3 F 0.1908(3) 0.2525(5) 0.0247(5) 0.0873(18) Uani 1 1 d .
Fe1 Fe 0.21867(6) 0.48711(8) 0.36523(10) 0.0434(3) Uani 1 1 d .
N1 N 0.3241(4) 0.3164(5) 0.4554(6) 0.0498(17) Uani 1 1 d .
H1 H 0.283(5) 0.283(6) 0.481(7) 0.060 Uiso 1 1 d .
N2 N 0.3584(4) 0.1483(5) 0.4429(6) 0.0557(18) Uani 1 1 d .
N3 N 0.4416(4) 0.2610(5) 0.4321(6) 0.0543(17) Uani 1 1 d .
N4 N 0.1801(4) 0.3054(5) 0.4910(6) 0.0500(17) Uani 1 1 d .
N5 N 0.0716(4) 0.2979(7) 0.5596(6) 0.070(2) Uani 1 1 d .
N6 N 0.1706(5) 0.1948(6) 0.6362(6) 0.063(2) Uani 1 1 d .
O1 O 0.3544(3) 0.2557(4) 0.1532(5) 0.0634(16) Uani 1 1 d .
O2 O 0.3205(3) 0.1563(4) -0.0218(5) 0.0610(15) Uani 1 1 d .
O3 O 0.3477(4) 0.0728(5) 0.1640(5) 0.0693(17) Uani 1 1 d .
S1 S 0.32328(13) 0.16350(15) 0.09714(18) 0.0530(6) 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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N1 C1 C5 127.7(7) . .
N1 C1 C2 125.6(7) . .
C5 C1 C2 106.1(7) . .
N1 C1 Fe1 119.6(5) . .
C5 C1 Fe1 69.1(5) . .
C2 C1 Fe1 69.1(4) . .
C3 C2 C1 108.9(6) . .
C3 C2 Fe1 70.8(4) . .
C1 C2 Fe1 69.6(4) . .
C3 C2 H2 125.6 . .
C1 C2 H2 125.6 . .
Fe1 C2 H2 125.7 . .
C4 C3 C2 107.2(7) . .
C4 C3 Fe1 69.6(4) . .
C2 C3 Fe1 68.5(4) . .
C4 C3 H3 126.4 . .
C2 C3 H3 126.4 . .
Fe1 C3 H3 127.1 . .
C5 C4 C3 108.7(8) . .
C5 C4 Fe1 69.0(5) . .
C3 C4 Fe1 70.2(4) . .
C5 C4 H4 125.6 . .
C3 C4 H4 125.6 . .
Fe1 C4 H4 126.8 . .
C4 C5 C1 109.1(8) . .
C4 C5 Fe1 70.8(5) . .
C1 C5 Fe1 69.7(4) . .
C4 C5 H5 125.5 . .
C1 C5 H5 125.5 . .
Fe1 C5 H5 125.6 . .
C7 C6 N4 127.3(7) . .
C7 C6 C10 107.4(7) . .
N4 C6 C10 124.9(7) . .
C7 C6 Fe1 68.9(4) . .
N4 C6 Fe1 122.4(5) . .
C10 C6 Fe1 68.4(4) . .
C6 C7 C8 111.0(7) . .
C6 C7 Fe1 71.2(4) . .
C8 C7 Fe1 70.9(4) . .
C6 C7 H7 124.5 . .
C8 C7 H7 124.5 . .
Fe1 C7 H7 125.0 . .
C7 C8 C9 104.5(7) . .
C7 C8 Fe1 68.4(4) . .
C9 C8 Fe1 68.2(4) . .
C7 C8 H8 127.8 . .
C9 C8 H8 127.8 . .
Fe1 C8 H8 127.1 . .
C10 C9 C8 109.2(7) . .
C10 C9 Fe1 69.4(5) . .
C8 C9 Fe1 70.2(4) . .
C10 C9 H9 125.4 . .
C8 C9 H9 125.4 . .
Fe1 C9 H9 126.7 . .
C9 C10 C6 107.8(7) . .
C9 C10 Fe1 70.1(5) . .
C6 C10 Fe1 70.8(4) . .
C9 C10 H10 126.1 . .
C6 C10 H10 126.1 . .
Fe1 C10 H10 124.6 . .
N2 C11 N3 113.1(7) . .
N2 C11 N1 123.0(8) . .
N3 C11 N1 123.8(8) . .
N2 C12 C13 100.2(7) . .
N2 C12 H12B 111.7 . .
C13 C12 H12B 111.7 . .
N2 C12 H12A 111.7 . .
C13 C12 H12A 111.7 . .
H12B C12 H12A 109.5 . .
N3 C13 C12 104.7(7) . .
N3 C13 H13A 110.8 . .
C12 C13 H13A 110.8 . .
N3 C13 H13B 110.8 . .
C12 C13 H13B 110.8 . .
H13A C13 H13B 108.9 . .
N2 C14 H14C 109.5 . .
N2 C14 H14B 109.5 . .
H14C C14 H14B 109.5 . .
N2 C14 H14A 109.5 . .
H14C C14 H14A 109.5 . .
H14B C14 H14A 109.5 . .
N3 C15 H15C 109.5 . .
N3 C15 H15B 109.5 . .
H15C C15 H15B 109.5 . .
N3 C15 H15A 109.5 . .
H15C C15 H15A 109.5 . .
H15B C15 H15A 109.5 . .
N4 C16 N6 123.6(8) . .
N4 C16 N5 126.8(8) . .
N6 C16 N5 109.5(7) . .
N5 C17 C18 103.1(8) . .
N5 C17 H17B 111.1 . .
C18 C17 H17B 111.1 . .
N5 C17 H17A 111.1 . .
C18 C17 H17A 111.1 . .
H17B C17 H17A 109.1 . .
N6 C18 C17 102.1(8) . .
N6 C18 H18B 111.3 . .
C17 C18 H18B 111.3 . .
N6 C18 H18A 111.3 . .
C17 C18 H18A 111.3 . .
H18B C18 H18A 109.2 . .
N5 C19 H19A 109.5 . .
N5 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N5 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N6 C20 H20C 109.5 . .
N6 C20 H20B 109.5 . .
H20C C20 H20B 109.5 . .
N6 C20 H20A 109.5 . .
H20C C20 H20A 109.5 . .
H20B C20 H20A 109.5 . .
F2 C21 F1 109.2(8) . .
F2 C21 F3 107.9(8) . .
F1 C21 F3 105.8(8) . .
F2 C21 S1 111.6(7) . .
F1 C21 S1 111.1(7) . .
F3 C21 S1 111.0(6) . .
C23 C22 C24 122.4(13) . 2
C23 C22 H22 118.8 . .
C24 C22 H22 118.8 2 .
C24 C23 C22 119.8(12) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C23 C24 C22 117.4(11) . 2
C23 C24 H24 121.3 . .
C22 C24 H24 121.3 2 .
C26 C25 C26 110.8(18) . 2_656
C26 C25 H25 124.6 . .
C26 C25 H25 124.6 2_656 .
C27 C26 C25 118.2(14) . .
C27 C26 H26 120.9 . .
C25 C26 H26 120.9 . .
C28 C27 C26 129.3(19) . .
C28 C27 H27 115.4 . .
C26 C27 H27 115.4 . .
C27 C28 C27 114(3) 2_656 .
C27 C28 H28 123.1 2_656 .
C27 C28 H28 123.1 . .
C5 Fe1 C2 68.6(3) . .
C5 Fe1 C1 41.1(3) . .
C2 Fe1 C1 41.3(3) . .
C5 Fe1 C10 106.7(3) . .
C2 Fe1 C10 148.6(3) . .
C1 Fe1 C10 114.4(3) . .
C5 Fe1 C7 162.4(3) . .
C2 Fe1 C7 106.5(3) . .
C1 Fe1 C7 124.2(3) . .
C10 Fe1 C7 68.2(3) . .
C5 Fe1 C9 119.8(3) . .
C2 Fe1 C9 168.2(3) . .
C1 Fe1 C9 150.4(3) . .
C10 Fe1 C9 40.5(3) . .
C7 Fe1 C9 68.1(3) . .
C5 Fe1 C4 40.3(3) . .
C2 Fe1 C4 68.1(3) . .
C1 Fe1 C4 68.7(3) . .
C10 Fe1 C4 129.3(3) . .
C7 Fe1 C4 155.2(3) . .
C9 Fe1 C4 112.2(3) . .
C5 Fe1 C3 68.2(3) . .
C2 Fe1 C3 40.8(3) . .
C1 Fe1 C3 69.2(3) . .
C10 Fe1 C3 168.3(3) . .
C7 Fe1 C3 119.9(3) . .
C9 Fe1 C3 131.9(4) . .
C4 Fe1 C3 40.2(3) . .
C5 Fe1 C6 125.4(3) . .
C2 Fe1 C6 115.1(3) . .
C1 Fe1 C6 103.3(3) . .
C10 Fe1 C6 40.9(3) . .
C7 Fe1 C6 39.9(3) . .
C9 Fe1 C6 68.0(3) . .
C4 Fe1 C6 164.8(3) . .
C3 Fe1 C6 150.7(3) . .
C5 Fe1 C8 155.2(3) . .
C2 Fe1 C8 127.6(3) . .
C1 Fe1 C8 163.4(3) . .
C10 Fe1 C8 69.6(3) . .
C7 Fe1 C8 40.7(3) . .
C9 Fe1 C8 41.6(3) . .
C4 Fe1 C8 122.4(3) . .
C3 Fe1 C8 110.4(3) . .
C6 Fe1 C8 68.6(3) . .
C11 N1 C1 125.0(7) . .
C11 N1 H1 108(5) . .
C1 N1 H1 124(5) . .
C11 N2 C14 130.8(7) . .
C11 N2 C12 112.4(8) . .
C14 N2 C12 116.5(7) . .
C11 N3 C15 129.5(7) . .
C11 N3 C13 108.0(7) . .
C15 N3 C13 121.8(7) . .
C16 N4 C6 118.9(7) . .
C16 N5 C17 107.8(8) . .
C16 N5 C19 125.2(7) . .
C17 N5 C19 115.8(8) . .
C16 N6 C20 121.3(8) . .
C16 N6 C18 109.4(8) . .
C20 N6 C18 117.9(8) . .
O1 S1 O2 114.7(4) . .
O1 S1 O3 115.8(4) . .
O2 S1 O3 114.7(4) . .
O1 S1 C21 103.1(4) . .
O2 S1 C21 103.1(4) . .
O3 S1 C21 102.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.404(10) .
C1 C5 1.422(11) .
C1 C2 1.430(10) .
C1 Fe1 2.029(8) .
C2 C3 1.420(11) .
C2 Fe1 2.023(8) .
C2 H2 0.9500 .
C3 C4 1.410(11) .
C3 Fe1 2.054(8) .
C3 H3 0.9500 .
C4 C5 1.401(11) .
C4 Fe1 2.045(8) .
C4 H4 0.9500 .
C5 Fe1 2.021(8) .
C5 H5 0.9500 .
C6 C7 1.401(11) .
C6 N4 1.426(10) .
C6 C10 1.432(11) .
C6 Fe1 2.067(8) .
C7 C8 1.428(11) .
C7 Fe1 2.037(7) .
C7 H7 0.9500 .
C8 C9 1.462(11) .
C8 Fe1 2.071(8) .
C8 H8 0.9500 .
C9 C10 1.412(12) .
C9 Fe1 2.045(8) .
C9 H9 0.9500 .
C10 Fe1 2.035(8) .
C10 H10 0.9500 .
C11 N2 1.277(10) .
C11 N3 1.359(10) .
C11 N1 1.391(10) .
C12 N2 1.481(10) .
C12 C13 1.546(13) .
C12 H12B 0.9900 .
C12 H12A 0.9900 .
C13 N3 1.457(11) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N2 1.455(11) .
C14 H14C 0.9800 .
C14 H14B 0.9800 .
C14 H14A 0.9800 .
C15 N3 1.442(12) .
C15 H15C 0.9800 .
C15 H15B 0.9800 .
C15 H15A 0.9800 .
C16 N4 1.321(10) .
C16 N6 1.356(11) .
C16 N5 1.407(11) .
C17 N5 1.464(12) .
C17 C18 1.513(15) .
C17 H17B 0.9900 .
C17 H17A 0.9900 .
C18 N6 1.463(12) .
C18 H18B 0.9900 .
C18 H18A 0.9900 .
C19 N5 1.468(12) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 N6 1.450(11) .
C20 H20C 0.9800 .
C20 H20B 0.9800 .
C20 H20A 0.9800 .
C21 F2 1.317(11) .
C21 F1 1.330(10) .
C21 F3 1.335(11) .
C21 S1 1.845(10) .
C22 C23 1.360(17) .
C22 C24 1.410(17) 2
C22 H22 0.9500 .
C23 C24 1.330(15) .
C23 H23 0.9500 .
C24 C22 1.410(17) 2
C24 H24 0.9500 .
C25 C26 1.477(17) .
C25 C26 1.477(17) 2_656
C25 H25 0.9500 .
C26 C27 1.365(19) .
C26 H26 0.9500 .
C27 C28 1.274(18) .
C27 H27 0.9500 .
C28 C27 1.274(18) 2_656
C28 H28 0.9500 .
N1 H1 1.02(8) .
O1 S1 1.436(6) .
O2 S1 1.445(5) .
O3 S1 1.449(6) .
