#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:45:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179076 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303836.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_4303836
loop_
_publ_author_name
'Chengbao Ni'
'Gary J. Long'
'Fernande Grandjean'
'Philip P. Power'
_publ_contact_author_address
;
Department of Chemistry
University of California, Davis
1 Shields Ave
Davis, CA 95616
;
_publ_contact_author_email       pppower@ucdavis.edu
_publ_contact_author_name        'Power, Philip P.'
_publ_section_title
;
Synthesis, Characterization, and Magnetism of Divalent Aryl
Transition-Metal Complexes of the Simplest Dialkylamide, NMe2: Rare
T-Shaped Coordination at Chromium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11594
_journal_page_last               11600
_journal_paper_doi               10.1021/ic901462t
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C64 H86 Fe2 N2, C6 H14'
_chemical_formula_sum            'C70 H100 Fe2 N2'
_chemical_formula_weight         1081.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.3290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.5044(15)
_cell_length_b                   10.4869(9)
_cell_length_c                   18.9310(17)
_cell_measurement_reflns_used    5205
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.150
_cell_measurement_theta_min      2.944
_cell_volume                     3188.3(5)
_computing_cell_refinement       'SAINT (7.23A) (Bruker, 2005)'
_computing_data_collection       'Apex2 (2.1-4) (Bruker, 2007)'
_computing_data_reduction        'SAINT (7.23A) (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD dector'
_diffrn_measurement_method       'ω and φ'
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32428
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.9634
_exptl_absorpt_correction_T_min  0.9317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/4 (Sheldrick, 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0393
_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)+(0.0571P)²+2.7423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                4629
_reflns_number_total             5710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901462t_si_002_3.cif
_cod_data_source_block           p21n_Fe
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4303836
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.432388(18) 0.94937(3) 0.019563(16) 0.01857(11) Uani 1 1 d . . .
N1 N 0.55193(11) 0.89076(18) 0.03692(10) 0.0218(4) Uani 1 1 d . . .
C1 C 0.32675(13) 0.90563(19) 0.05464(11) 0.0153(4) Uani 1 1 d . . .
C2 C 0.24761(13) 0.89500(19) 0.00573(11) 0.0168(4) Uani 1 1 d . . .
C3 C 0.17514(13) 0.8782(2) 0.03115(12) 0.0225(5) Uani 1 1 d . . .
H3A H 0.1231 0.8696 -0.0027 0.027 Uiso 1 1 calc R . .
C4 C 0.17802(13) 0.8738(2) 0.10450(12) 0.0243(5) Uani 1 1 d . . .
H4A H 0.1281 0.8674 0.1212 0.029 Uiso 1 1 calc R . .
C5 C 0.25456(13) 0.8790(2) 0.15360(12) 0.0211(5) Uani 1 1 d . . .
H5A H 0.2572 0.8740 0.2042 0.025 Uiso 1 1 calc R . .
C6 C 0.32793(13) 0.89145(19) 0.12910(11) 0.0162(4) Uani 1 1 d . . .
C7 C 0.24018(13) 0.8947(2) -0.07490(11) 0.0178(4) Uani 1 1 d . . .
C8 C 0.19601(13) 0.9926(2) -0.11896(12) 0.0205(5) Uani 1 1 d . . .
C9 C 0.18899(14) 0.9873(2) -0.19374(12) 0.0238(5) Uani 1 1 d . . .
H9A H 0.1591 1.0523 -0.2238 0.029 Uiso 1 1 calc R . .
C10 C 0.22465(16) 0.8894(2) -0.22505(13) 0.0299(5) Uani 1 1 d . . .
H10A H 0.2205 0.8889 -0.2759 0.036 Uiso 1 1 calc R . .
C11 C 0.26644(15) 0.7922(2) -0.18204(12) 0.0268(5) Uani 1 1 d . . .
H11A H 0.2904 0.7248 -0.2039 0.032 Uiso 1 1 calc R . .
C12 C 0.27387(13) 0.7916(2) -0.10720(12) 0.0206(5) Uani 1 1 d . . .
C13 C 0.40837(13) 0.8724(2) 0.18524(11) 0.0202(5) Uani 1 1 d . . .
C14 C 0.45344(14) 0.9749(2) 0.22281(12) 0.0236(5) Uani 1 1 d . . .
C15 C 0.52469(15) 0.9488(3) 0.27749(13) 0.0306(5) Uani 1 1 d . . .
H15A H 0.5555 1.0174 0.3034 0.037 Uiso 1 1 calc R . .
C16 C 0.55069(15) 0.8251(3) 0.29419(13) 0.0341(6) Uani 1 1 d . . .
H16A H 0.5991 0.8093 0.3314 0.041 Uiso 1 1 calc R . .
C17 C 0.50657(15) 0.7242(2) 0.25704(13) 0.0317(6) Uani 1 1 d . . .
H17A H 0.5251 0.6395 0.2689 0.038 Uiso 1 1 calc R . .
C18 C 0.43513(14) 0.7453(2) 0.20232(12) 0.0244(5) Uani 1 1 d . . .
C19 C 0.15436(13) 1.1025(2) -0.08789(12) 0.0226(5) Uani 1 1 d . . .
H19A H 0.1728 1.0987 -0.0338 0.027 Uiso 1 1 calc R . .
C20 C 0.17815(15) 1.2336(2) -0.11228(14) 0.0289(5) Uani 1 1 d . . .
H20A H 0.2384 1.2456 -0.0959 0.043 Uiso 1 1 calc R . .
H20B H 0.1493 1.3000 -0.0912 0.043 Uiso 1 1 calc R . .
H20C H 0.1620 1.2390 -0.1654 0.043 Uiso 1 1 calc R . .
C21 C 0.05912(15) 1.0876(2) -0.10830(15) 0.0329(6) Uani 1 1 d . . .
H21A H 0.0336 1.1566 -0.0861 0.049 Uiso 1 1 calc R . .
H21B H 0.0438 1.0053 -0.0906 0.049 Uiso 1 1 calc R . .
H21C H 0.0393 1.0915 -0.1612 0.049 Uiso 1 1 calc R . .
C22 C 0.31106(14) 0.6753(2) -0.06230(12) 0.0228(5) Uani 1 1 d . . .
H22A H 0.3407 0.7069 -0.0133 0.027 Uiso 1 1 calc R . .
C23 C 0.24195(17) 0.5855(3) -0.05128(18) 0.0429(7) Uani 1 1 d . . .
H23A H 0.2665 0.5148 -0.0197 0.064 Uiso 1 1 calc R . .
H23B H 0.2120 0.5518 -0.0984 0.064 Uiso 1 1 calc R . .
H23C H 0.2031 0.6324 -0.0288 0.064 Uiso 1 1 calc R . .
C24 C 0.37401(16) 0.6010(2) -0.09350(14) 0.0318(6) Uani 1 1 d . . .
H24A H 0.4159 0.6598 -0.1040 0.048 Uiso 1 1 calc R . .
H24B H 0.3453 0.5583 -0.1384 0.048 Uiso 1 1 calc R . .
H24C H 0.4014 0.5371 -0.0582 0.048 Uiso 1 1 calc R . .
C25 C 0.42378(15) 1.1108(2) 0.20634(13) 0.0265(5) Uani 1 1 d . . .
H25A H 0.3851 1.1120 0.1572 0.032 Uiso 1 1 calc R . .
C26 C 0.49497(17) 1.2035(3) 0.20555(16) 0.0398(6) Uani 1 1 d . . .
H26A H 0.5297 1.1696 0.1744 0.060 Uiso 1 1 calc R . .
H26B H 0.5288 1.2142 0.2550 0.060 Uiso 1 1 calc R . .
H26C H 0.4720 1.2862 0.1867 0.060 Uiso 1 1 calc R . .
C27 C 0.3752(2) 1.1562(3) 0.26152(18) 0.0524(8) Uani 1 1 d . . .
H27A H 0.3279 1.0992 0.2603 0.079 Uiso 1 1 calc R . .
H27B H 0.3549 1.2431 0.2493 0.079 Uiso 1 1 calc R . .
H27C H 0.4119 1.1554 0.3103 0.079 Uiso 1 1 calc R . .
C28 C 0.38841(15) 0.6311(2) 0.16340(14) 0.0290(5) Uani 1 1 d . . .
H28A H 0.3389 0.6642 0.1272 0.035 Uiso 1 1 calc R . .
C29 C 0.35653(18) 0.5445(3) 0.21601(16) 0.0410(7) Uani 1 1 d . . .
H29A H 0.3220 0.4767 0.1887 0.061 Uiso 1 1 calc R . .
H29B H 0.3232 0.5947 0.2426 0.061 Uiso 1 1 calc R . .
H29C H 0.4039 0.5065 0.2505 0.061 Uiso 1 1 calc R . .
C30 C 0.44195(17) 0.5566(2) 0.12171(15) 0.0365(6) Uani 1 1 d . . .
H30A H 0.4593 0.6132 0.0867 0.055 Uiso 1 1 calc R . .
H30B H 0.4095 0.4856 0.0958 0.055 Uiso 1 1 calc R . .
H30C H 0.4913 0.5232 0.1558 0.055 Uiso 1 1 calc R . .
C31 C 0.59548(15) 0.8923(3) 0.11436(13) 0.0306(6) Uani 1 1 d . . .
H31A H 0.6557 0.8883 0.1186 0.046 Uiso 1 1 calc R . .
H31B H 0.5779 0.8187 0.1390 0.046 Uiso 1 1 calc R . .
H31C H 0.5817 0.9711 0.1369 0.046 Uiso 1 1 calc R . .
C32 C 0.57399(16) 0.7743(2) 0.00246(15) 0.0346(6) Uani 1 1 d . . .
H32A H 0.6337 0.7748 0.0039 0.052 Uiso 1 1 calc R . .
H32B H 0.5424 0.7710 -0.0481 0.052 Uiso 1 1 calc R . .
H32C H 0.5606 0.6995 0.0286 0.052 Uiso 1 1 calc R . .
C33 C 0.1346(10) 0.2768(8) 0.0952(6) 0.369(12) Uani 1 1 d . . .
H33A H 0.1925 0.2733 0.0907 0.554 Uiso 1 1 calc R . .
H33B H 0.1044 0.2021 0.0716 0.554 Uiso 1 1 calc R . .
H33C H 0.1332 0.2775 0.1467 0.554 Uiso 1 1 calc R . .
C34 C 0.0923(5) 0.4013(8) 0.0578(4) 0.147(3) Uani 1 1 d . . .
H34A H 0.1019 0.4636 0.0982 0.176 Uiso 1 1 calc R . .
H34B H 0.1302 0.4278 0.0269 0.176 Uiso 1 1 calc R . .
C35 C 0.0095(6) 0.4374(6) 0.0142(5) 0.161(4) Uani 1 1 d . . .
H35A H -0.0031 0.3785 -0.0278 0.193 Uiso 1 1 calc R . .
H35B H -0.0309 0.4179 0.0440 0.193 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
N1 Fe1 N1 95.64(7) . 3_675 ?
N1 Fe1 C1 138.51(8) . . ?
N1 Fe1 C1 124.97(8) 3_675 . ?
N1 Fe1 Fe1 48.09(5) . 3_675 ?
N1 Fe1 Fe1 47.55(5) 3_675 3_675 ?
C1 Fe1 Fe1 169.75(6) . 3_675 ?
C32 N1 C31 109.66(19) . . ?
C32 N1 Fe1 120.89(15) . . ?
C31 N1 Fe1 113.06(14) . . ?
C32 N1 Fe1 112.11(15) . 3_675 ?
C31 N1 Fe1 114.85(14) . 3_675 ?
Fe1 N1 Fe1 84.36(7) . 3_675 ?
C6 C1 C2 116.18(18) . . ?
C6 C1 Fe1 121.87(15) . . ?
C2 C1 Fe1 121.86(15) . . ?
C3 C2 C1 121.07(19) . . ?
C3 C2 C7 118.21(18) . . ?
C1 C2 C7 120.64(18) . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C1 121.77(19) . . ?
C5 C6 C13 116.22(18) . . ?
C1 C6 C13 121.57(18) . . ?
C8 C7 C12 119.95(19) . . ?
C8 C7 C2 120.52(19) . . ?
C12 C7 C2 119.44(18) . . ?
C9 C8 C7 118.7(2) . . ?
C9 C8 C19 118.75(19) . . ?
C7 C8 C19 122.49(19) . . ?
C10 C9 C8 121.4(2) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C10 C11 C12 121.0(2) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C11 C12 C7 119.0(2) . . ?
C11 C12 C22 119.8(2) . . ?
C7 C12 C22 120.99(19) . . ?
C14 C13 C18 120.2(2) . . ?
C14 C13 C6 122.1(2) . . ?
C18 C13 C6 117.52(19) . . ?
C15 C14 C13 118.7(2) . . ?
C15 C14 C25 120.8(2) . . ?
C13 C14 C25 120.5(2) . . ?
C16 C15 C14 121.1(2) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C17 120.3(2) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C16 C17 C18 120.8(2) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C17 C18 C13 118.9(2) . . ?
C17 C18 C28 118.8(2) . . ?
C13 C18 C28 122.2(2) . . ?
C8 C19 C20 113.10(19) . . ?
C8 C19 C21 110.55(19) . . ?
C20 C19 C21 109.53(19) . . ?
C8 C19 H19A 107.8 . . ?
C20 C19 H19A 107.8 . . ?
C21 C19 H19A 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 109.6(2) . . ?
C24 C22 C12 114.46(19) . . ?
C23 C22 C12 110.47(19) . . ?
C24 C22 H22A 107.3 . . ?
C23 C22 H22A 107.3 . . ?
C12 C22 H22A 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C25 C26 112.8(2) . . ?
C14 C25 C27 110.3(2) . . ?
C26 C25 C27 109.5(2) . . ?
C14 C25 H25A 108.0 . . ?
C26 C25 H25A 108.0 . . ?
C27 C25 H25A 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C18 C28 C29 111.4(2) . . ?
C18 C28 C30 111.4(2) . . ?
C29 C28 C30 111.1(2) . . ?
C18 C28 H28A 107.6 . . ?
C29 C28 H28A 107.6 . . ?
C30 C28 H28A 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 C32 H32A 109.5 . . ?
N1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C33 136.4(8) . . ?
C35 C34 H34A 103.0 . . ?
C33 C34 H34A 103.0 . . ?
C35 C34 H34B 103.0 . . ?
C33 C34 H34B 103.0 . . ?
H34A C34 H34B 105.1 . . ?
C35 C35 C34 122.9(10) 3_565 . ?
C35 C35 H35A 106.6 3_565 . ?
C34 C35 H35A 106.6 . . ?
C35 C35 H35B 106.6 3_565 . ?
C34 C35 H35B 106.6 . . ?
H35A C35 H35B 106.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.0198(18) . ?
Fe1 N1 2.0369(19) 3_675 ?
Fe1 C1 2.056(2) . ?
Fe1 Fe1 2.7239(6) 3_675 ?
N1 C32 1.469(3) . ?
N1 C31 1.477(3) . ?
N1 Fe1 2.0369(19) 3_675 ?
C1 C6 1.413(3) . ?
C1 C2 1.421(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.503(3) . ?
C3 C4 1.379(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.399(3) . ?
C5 H5A 0.9500 . ?
C6 C13 1.511(3) . ?
C7 C8 1.414(3) . ?
C7 C12 1.417(3) . ?
C8 C9 1.395(3) . ?
C8 C19 1.528(3) . ?
C9 C10 1.383(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.394(3) . ?
C11 H11A 0.9500 . ?
C12 C22 1.532(3) . ?
C13 C14 1.404(3) . ?
C13 C18 1.417(3) . ?
C14 C15 1.403(3) . ?
C14 C25 1.516(3) . ?
C15 C16 1.380(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.381(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.396(3) . ?
C17 H17A 0.9500 . ?
C18 C28 1.520(3) . ?
C19 C20 1.529(3) . ?
C19 C21 1.538(3) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.522(3) . ?
C22 C23 1.530(3) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.528(3) . ?
C25 C27 1.532(4) . ?
C25 H25A 1.0000 . ?
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 1.528(4) . ?
C28 C30 1.529(4) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.569(14) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.475(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C35 1.426(14) 3_565 ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
