#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:29:08 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 180081 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/27/7052721.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_7052721
loop_
_publ_author_name
'DeHope, Alan'
'Mendoza-Espinosa, Daniel'
'Donnadieu, Bruno'
'Bertrand, Guy'
_publ_section_title
;
 A persistent (amino)(ferrocenyl)carbene
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2037
_journal_paper_doi               10.1039/c1nj20170k
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C34 H46 Fe2 N2'
_chemical_formula_sum            'C34 H46 Fe2 N2'
_chemical_formula_weight         594.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 111.024(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.159(3)
_cell_length_b                   9.9740(13)
_cell_length_c                   15.1210(19)
_cell_measurement_reflns_used    2063
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      2.31
_cell_volume                     2837.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0989
_diffrn_reflns_av_sigmaI/netI    0.1116
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20218
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_correction_T_min  0.7302
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0002(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0495
_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)+(0.0512P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                3148
_reflns_number_total             5722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20170k.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        2837.9(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7052721
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Fe1A Fe 0.12016(3) 0.19918(5) 0.07609(4) 0.02403(17) Uani 1 1 d . A .
N1A N 0.07636(16) 0.5864(3) -0.0189(2) 0.0195(7) Uani 1 1 d . . .
C1A C 0.03016(19) 0.4826(4) -0.0066(2) 0.0225(9) Uani 1 1 d . . .
C2A C 0.0799(2) 0.6046(4) -0.1142(3) 0.0266(9) Uani 1 1 d . A .
H2A H 0.1209 0.5510 -0.1177 0.032 Uiso 1 1 calc R . .
C3A C 0.0128(2) 0.5556(4) -0.1908(3) 0.0333(11) Uani 1 1 d . . .
H3A1 H 0.0073 0.4592 -0.1828 0.050 Uiso 1 1 calc R A .
H3A2 H 0.0159 0.5722 -0.2531 0.050 Uiso 1 1 calc R . .
H3A3 H -0.0282 0.6035 -0.1860 0.050 Uiso 1 1 calc R . .
C4A C 0.0915(3) 0.7511(4) -0.1338(3) 0.0478(13) Uani 1 1 d . . .
H4A1 H 0.0494 0.8035 -0.1378 0.072 Uiso 1 1 calc R A .
H4A2 H 0.0994 0.7579 -0.1939 0.072 Uiso 1 1 calc R . .
H4A3 H 0.1330 0.7861 -0.0824 0.072 Uiso 1 1 calc R . .
C5A C 0.1441(5) 0.5986(10) 0.0670(8) 0.036(2) Uani 0.69 1 d P A 1
H5A H 0.1435 0.5004 0.0800 0.043 Uiso 0.69 1 calc PR A 1
C6A C 0.2102(4) 0.5884(7) 0.0630(6) 0.038(2) Uani 0.69 1 d P A 1
H6A1 H 0.2434 0.6437 0.1130 0.058 Uiso 0.69 1 calc PR A 1
H6A2 H 0.2091 0.6195 0.0011 0.058 Uiso 0.69 1 calc PR A 1
H6A3 H 0.2257 0.4946 0.0722 0.058 Uiso 0.69 1 calc PR A 1
C7A C 0.1279(5) 0.6302(7) 0.1507(6) 0.0294(19) Uani 0.69 1 d P A 1
H7A1 H 0.1144 0.5480 0.1756 0.044 Uiso 0.69 1 calc PR A 1
H7A2 H 0.0885 0.6943 0.1340 0.044 Uiso 0.69 1 calc PR A 1
H7A3 H 0.1699 0.6696 0.1990 0.044 Uiso 0.69 1 calc PR A 1
C5C C 0.1347(13) 0.6575(16) 0.0548(18) 0.020(5) Uani 0.31 1 d P A 2
H5C H 0.1194 0.7463 0.0234 0.024 Uiso 0.31 1 calc PR A 2
C6C C 0.2042(9) 0.6687(16) 0.0480(14) 0.043(5) Uani 0.31 1 d P A 2
H6C1 H 0.2162 0.7636 0.0461 0.064 Uiso 0.31 1 calc PR A 2
H6C2 H 0.2039 0.6242 -0.0099 0.064 Uiso 0.31 1 calc PR A 2
H6C3 H 0.2396 0.6260 0.1032 0.064 Uiso 0.31 1 calc PR A 2
C7C C 0.1404(10) 0.705(2) 0.1372(16) 0.066(8) Uani 0.31 1 d P A 2
H7C1 H 0.1894 0.7345 0.1709 0.099 Uiso 0.31 1 calc PR A 2
H7C2 H 0.1281 0.6348 0.1741 0.099 Uiso 0.31 1 calc PR A 2
H7C3 H 0.1080 0.7811 0.1289 0.099 Uiso 0.31 1 calc PR A 2
C8A C 0.0521(2) 0.3411(3) -0.0160(2) 0.0212(9) Uani 1 1 d . . .
C9A C 0.0164(2) 0.2154(4) -0.0130(3) 0.0244(9) Uani 1 1 d . A .
H9A H -0.0263 0.2044 0.0051 0.029 Uiso 1 1 calc R . .
C10A C 0.0520(2) 0.1108(4) -0.0435(3) 0.0266(10) Uani 1 1 d . . .
H10A H 0.0382 0.0140 -0.0503 0.032 Uiso 1 1 calc R A .
C11A C 0.1099(2) 0.1666(4) -0.0608(3) 0.0266(10) Uani 1 1 d . A .
H11A H 0.1443 0.1166 -0.0826 0.032 Uiso 1 1 calc R . .
C12A C 0.1112(2) 0.3058(4) -0.0429(2) 0.0227(9) Uani 1 1 d . A .
H12A H 0.1474 0.3701 -0.0489 0.027 Uiso 1 1 calc R . .
C13A C 0.1678(2) 0.2720(4) 0.2113(3) 0.0313(10) Uani 1 1 d . . .
H13A H 0.1622 0.3645 0.2331 0.038 Uiso 1 1 calc R A .
C14A C 0.1250(2) 0.1599(4) 0.2118(3) 0.0387(12) Uani 1 1 d . A .
H14A H 0.0839 0.1591 0.2341 0.046 Uiso 1 1 calc R . .
C15A C 0.1503(3) 0.0500(5) 0.1749(3) 0.0428(12) Uani 1 1 d . . .
H15A H 0.1302 -0.0428 0.1667 0.051 Uiso 1 1 calc R A .
C16A C 0.2086(2) 0.0922(4) 0.1515(3) 0.0396(12) Uani 1 1 d . A .
H16A H 0.2375 0.0350 0.1247 0.048 Uiso 1 1 calc R . .
C17A C 0.2194(2) 0.2308(4) 0.1741(3) 0.0350(11) Uani 1 1 d . A .
H17A H 0.2571 0.2887 0.1655 0.042 Uiso 1 1 calc R . .
Fe1B Fe 0.38821(3) 0.18542(5) 0.45379(4) 0.02591(17) Uani 1 1 d . . .
N1B N 0.41909(16) 0.5816(3) 0.4137(2) 0.0232(8) Uani 1 1 d . . .
C1B C 0.4696(2) 0.4805(4) 0.4650(2) 0.0253(9) Uani 1 1 d . . .
C2B C 0.4119(2) 0.6118(4) 0.3151(2) 0.0283(10) Uani 1 1 d . . .
H2B H 0.3738 0.5530 0.2719 0.034 Uiso 1 1 calc R . .
C3B C 0.4803(2) 0.5831(4) 0.2988(3) 0.0372(11) Uani 1 1 d . . .
H3B1 H 0.5192 0.6338 0.3445 0.056 Uiso 1 1 calc R . .
H3B2 H 0.4752 0.6098 0.2343 0.056 Uiso 1 1 calc R . .
H3B3 H 0.4909 0.4870 0.3071 0.056 Uiso 1 1 calc R . .
C4B C 0.3911(3) 0.7571(4) 0.2892(3) 0.0534(15) Uani 1 1 d . . .
H4B1 H 0.3505 0.7803 0.3072 0.080 Uiso 1 1 calc R . .
H4B2 H 0.3783 0.7692 0.2208 0.080 Uiso 1 1 calc R . .
H4B3 H 0.4314 0.8156 0.3230 0.080 Uiso 1 1 calc R . .
C5B C 0.3547(3) 0.5882(7) 0.4370(3) 0.0730(19) Uani 1 1 d . . .
H5B H 0.3501 0.6866 0.4233 0.088 Uiso 1 1 calc R . .
C6B C 0.2845(3) 0.5649(6) 0.3701(4) 0.0774(19) Uani 1 1 d . . .
H6B1 H 0.2863 0.5562 0.3064 0.116 Uiso 1 1 calc R . .
H6B2 H 0.2537 0.6404 0.3713 0.116 Uiso 1 1 calc R . .
H6B3 H 0.2655 0.4822 0.3867 0.116 Uiso 1 1 calc R . .
C7B C 0.3662(3) 0.6126(5) 0.5364(3) 0.0479(13) Uani 1 1 d . . .
H7B1 H 0.3917 0.5365 0.5745 0.072 Uiso 1 1 calc R . .
H7B2 H 0.3203 0.6234 0.5442 0.072 Uiso 1 1 calc R . .
H7B3 H 0.3945 0.6944 0.5575 0.072 Uiso 1 1 calc R . .
C8B C 0.4532(2) 0.3384(4) 0.4321(3) 0.0242(9) Uani 1 1 d . . .
C9B C 0.4917(2) 0.2164(4) 0.4662(3) 0.0251(9) Uani 1 1 d . . .
H9B H 0.5340 0.2070 0.5260 0.030 Uiso 1 1 calc R . .
C10B C 0.4607(2) 0.1117(4) 0.4012(3) 0.0264(9) Uani 1 1 d . . .
H10B H 0.4779 0.0170 0.4065 0.032 Uiso 1 1 calc R . .
C11B C 0.4013(2) 0.1645(4) 0.3277(3) 0.0274(10) Uani 1 1 d . . .
H11B H 0.3692 0.1137 0.2716 0.033 Uiso 1 1 calc R . .
C12B C 0.3957(2) 0.3020(4) 0.3462(3) 0.0261(9) Uani 1 1 d . . .
H12B H 0.3581 0.3643 0.3060 0.031 Uiso 1 1 calc R . .
C13B C 0.3363(3) 0.2402(4) 0.5436(3) 0.0403(12) Uani 1 1 d . . .
H13B H 0.3388 0.3296 0.5744 0.048 Uiso 1 1 calc R . .
C14B C 0.3816(2) 0.1292(4) 0.5814(3) 0.0365(11) Uani 1 1 d . . .
H14B H 0.4218 0.1267 0.6437 0.044 Uiso 1 1 calc R . .
C15B C 0.3603(2) 0.0238(4) 0.5160(3) 0.0377(11) Uani 1 1 d . . .
H15B H 0.3823 -0.0674 0.5238 0.045 Uiso 1 1 calc R . .
C16B C 0.3019(2) 0.0689(5) 0.4371(3) 0.0459(13) Uani 1 1 d . . .
H16B H 0.2748 0.0151 0.3797 0.055 Uiso 1 1 calc R . .
C17B C 0.2879(2) 0.2019(5) 0.4551(3) 0.0453(13) Uani 1 1 d . . .
H17B H 0.2493 0.2597 0.4118 0.054 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'
N N 0.0061 0.0033 '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'
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
C11A Fe1A C10A 40.24(15) .
C11A Fe1A C16A 103.60(17) .
C10A Fe1A C16A 116.46(16) .
C11A Fe1A C15A 121.62(17) .
C10A Fe1A C15A 105.25(17) .
C16A Fe1A C15A 40.39(17) .
C11A Fe1A C17A 118.64(17) .
C10A Fe1A C17A 152.11(17) .
C16A Fe1A C17A 40.78(16) .
C15A Fe1A C17A 67.95(18) .
C11A Fe1A C12A 40.61(14) .
C10A Fe1A C12A 67.96(15) .
C16A Fe1A C12A 123.30(17) .
C15A Fe1A C12A 159.12(18) .
C17A Fe1A C12A 108.26(16) .
C11A Fe1A C9A 68.63(16) .
C10A Fe1A C9A 41.08(14) .
C16A Fe1A C9A 152.99(16) .
C15A Fe1A C9A 120.32(17) .
C17A Fe1A C9A 165.59(16) .
C12A Fe1A C9A 68.40(15) .
C11A Fe1A C13A 155.67(17) .
C10A Fe1A C13A 164.08(17) .
C16A Fe1A C13A 68.03(17) .
C15A Fe1A C13A 67.59(17) .
C17A Fe1A C13A 40.26(16) .
C12A Fe1A C13A 123.73(16) .
C9A Fe1A C13A 128.98(16) .
C11A Fe1A C14A 159.60(17) .
C10A Fe1A C14A 125.36(17) .
C16A Fe1A C14A 67.86(18) .
C15A Fe1A C14A 40.11(16) .
C17A Fe1A C14A 67.77(18) .
C12A Fe1A C14A 159.40(16) .
C9A Fe1A C14A 110.10(17) .
C13A Fe1A C14A 40.20(16) .
C11A Fe1A C8A 68.33(14) .
C10A Fe1A C8A 68.46(14) .
C16A Fe1A C8A 161.99(17) .
C15A Fe1A C8A 157.54(18) .
C17A Fe1A C8A 127.67(16) .
C12A Fe1A C8A 40.37(14) .
C9A Fe1A C8A 40.87(14) .
C13A Fe1A C8A 112.37(15) .
C14A Fe1A C8A 124.95(16) .
C1A N1A C5C 128.3(9) .
C1A N1A C2A 118.1(3) .
C5C N1A C2A 111.8(10) .
C1A N1A C5A 111.8(5) .
C5C N1A C5A 24.0(5) .
C2A N1A C5A 118.8(5) .
C1A C1A N1A 119.5(4) 3_565
C1A C1A C8A 124.6(5) 3_565
N1A C1A C8A 115.8(3) .
N1A C2A C3A 111.3(3) .
N1A C2A C4A 111.8(3) .
C3A C2A C4A 108.5(3) .
C6A C5A C7A 125.9(9) .
C6A C5A N1A 123.6(9) .
C7A C5A N1A 110.4(8) .
C7C C5C C6C 107(2) .
C7C C5C N1A 132(2) .
C6C C5C N1A 120.8(19) .
C12A C8A C9A 105.5(3) .
C12A C8A C1A 124.1(3) .
C9A C8A C1A 130.0(4) .
C12A C8A Fe1A 67.2(2) .
C9A C8A Fe1A 67.24(19) .
C1A C8A Fe1A 135.4(2) .
C10A C9A C8A 107.9(4) .
C10A C9A Fe1A 69.1(2) .
C8A C9A Fe1A 71.9(2) .
C11A C10A C9A 108.5(3) .
C11A C10A Fe1A 69.7(2) .
C9A C10A Fe1A 69.9(2) .
C10A C11A C12A 108.3(3) .
C10A C11A Fe1A 70.1(2) .
C12A C11A Fe1A 70.1(2) .
C11A C12A C8A 109.6(3) .
C11A C12A Fe1A 69.3(2) .
C8A C12A Fe1A 72.4(2) .
C17A C13A C14A 108.1(4) .
C17A C13A Fe1A 69.4(2) .
C14A C13A Fe1A 70.0(2) .
C15A C14A C13A 107.9(4) .
C15A C14A Fe1A 69.3(2) .
C13A C14A Fe1A 69.8(2) .
C14A C15A C16A 108.7(4) .
C14A C15A Fe1A 70.6(2) .
C16A C15A Fe1A 69.7(2) .
C15A C16A C17A 107.5(4) .
C15A C16A Fe1A 69.9(2) .
C17A C16A Fe1A 69.7(2) .
C13A C17A C16A 107.9(4) .
C13A C17A Fe1A 70.4(2) .
C16A C17A Fe1A 69.5(2) .
C11B Fe1B C16B 102.66(18) .
C11B Fe1B C10B 40.65(14) .
C16B Fe1B C10B 116.62(18) .
C11B Fe1B C17B 118.84(17) .
C16B Fe1B C17B 40.35(18) .
C10B Fe1B C17B 152.60(18) .
C11B Fe1B C15B 120.09(17) .
C16B Fe1B C15B 40.65(17) .
C10B Fe1B C15B 104.43(17) .
C17B Fe1B C15B 67.74(18) .
C11B Fe1B C12B 40.55(14) .
C16B Fe1B C12B 122.01(17) .
C10B Fe1B C12B 68.10(15) .
C17B Fe1B C12B 108.56(17) .
C15B Fe1B C12B 157.46(17) .
C11B Fe1B C9B 68.29(15) .
C16B Fe1B C9B 153.62(18) .
C10B Fe1B C9B 40.57(14) .
C17B Fe1B C9B 165.63(18) .
C15B Fe1B C9B 121.03(16) .
C12B Fe1B C9B 67.95(15) .
C11B Fe1B C14B 158.01(16) .
C16B Fe1B C14B 67.64(18) .
C10B Fe1B C14B 124.39(16) .
C17B Fe1B C14B 67.31(17) .
C15B Fe1B C14B 39.93(16) .
C12B Fe1B C14B 161.20(16) .
C9B Fe1B C14B 111.19(16) .
C11B Fe1B C13B 156.09(17) .
C16B Fe1B C13B 67.59(19) .
C10B Fe1B C13B 163.26(17) .
C17B Fe1B C13B 39.84(17) .
C15B Fe1B C13B 67.54(17) .
C12B Fe1B C13B 124.86(16) .
C9B Fe1B C13B 129.78(17) .
C14B Fe1B C13B 40.24(16) .
C11B Fe1B C8B 68.35(15) .
C16B Fe1B C8B 161.00(17) .
C10B Fe1B C8B 68.15(15) .
C17B Fe1B C8B 128.09(18) .
C15B Fe1B C8B 158.35(16) .
C12B Fe1B C8B 40.55(14) .
C9B Fe1B C8B 40.32(14) .
C14B Fe1B C8B 126.50(16) .
C13B Fe1B C8B 113.61(17) .
C1B N1B C5B 114.7(3) .
C1B N1B C2B 118.6(3) .
C5B N1B C2B 117.4(3) .
C1B C1B N1B 118.9(4) 3_666
C1B C1B C8B 124.1(4) 3_666
N1B C1B C8B 116.9(3) .
N1B C2B C3B 111.2(3) .
N1B C2B C4B 111.9(3) .
C3B C2B C4B 108.7(3) .
C6B C5B C7B 120.5(5) .
C6B C5B N1B 124.0(4) .
C7B C5B N1B 115.4(4) .
C9B C8B C12B 105.4(3) .
C9B C8B C1B 131.0(3) .
C12B C8B C1B 123.2(3) .
C9B C8B Fe1B 67.5(2) .
C12B C8B Fe1B 67.3(2) .
C1B C8B Fe1B 135.0(3) .
C10B C9B C8B 109.2(3) .
C10B C9B Fe1B 69.2(2) .
C8B C9B Fe1B 72.2(2) .
C11B C10B C9B 108.1(3) .
C11B C10B Fe1B 69.4(2) .
C9B C10B Fe1B 70.3(2) .
C10B C11B C12B 108.1(3) .
C10B C11B Fe1B 70.0(2) .
C12B C11B Fe1B 70.5(2) .
C11B C12B C8B 109.1(3) .
C11B C12B Fe1B 68.9(2) .
C8B C12B Fe1B 72.1(2) .
C17B C13B C14B 107.5(4) .
C17B C13B Fe1B 69.1(3) .
C14B C13B Fe1B 69.7(2) .
C15B C14B C13B 108.2(4) .
C15B C14B Fe1B 69.5(2) .
C13B C14B Fe1B 70.0(2) .
C14B C15B C16B 107.9(4) .
C14B C15B Fe1B 70.6(2) .
C16B C15B Fe1B 69.2(2) .
C17B C16B C15B 107.6(4) .
C17B C16B Fe1B 70.0(3) .
C15B C16B Fe1B 70.1(2) .
C13B C17B C16B 108.9(4) .
C13B C17B Fe1B 71.1(3) .
C16B C17B Fe1B 69.7(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1A C11A 2.032(4) .
Fe1A C10A 2.037(4) .
Fe1A C16A 2.039(4) .
Fe1A C15A 2.041(4) .
Fe1A C17A 2.042(4) .
Fe1A C12A 2.042(3) .
Fe1A C9A 2.048(4) .
Fe1A C13A 2.054(4) .
Fe1A C14A 2.057(4) .
Fe1A C8A 2.111(3) .
N1A C1A 1.448(5) .
N1A C5C 1.48(2) .
N1A C2A 1.480(4) .
N1A C5A 1.515(11) .
C1A C1A 1.346(7) 3_565
C1A C8A 1.501(5) .
C2A C3A 1.512(5) .
C2A C4A 1.526(5) .
C5A C6A 1.358(12) .
C5A C7A 1.451(14) .
C5C C7C 1.30(3) .
C5C C6C 1.45(3) .
C8A C12A 1.434(5) .
C8A C9A 1.453(5) .
C9A C10A 1.433(5) .
C10A C11A 1.400(5) .
C11A C12A 1.413(5) .
C13A C17A 1.410(6) .
C13A C14A 1.413(6) .
C14A C15A 1.405(6) .
C15A C16A 1.408(6) .
C16A C17A 1.422(6) .
Fe1B C11B 2.027(4) .
Fe1B C16B 2.032(4) .
Fe1B C10B 2.035(4) .
Fe1B C17B 2.036(4) .
Fe1B C15B 2.044(4) .
Fe1B C12B 2.048(4) .
Fe1B C9B 2.050(4) .
Fe1B C14B 2.059(4) .
Fe1B C13B 2.063(4) .
Fe1B C8B 2.112(4) .
N1B C1B 1.446(5) .
N1B C5B 1.464(6) .
N1B C2B 1.476(4) .
C1B C1B 1.357(7) 3_666
C1B C8B 1.499(5) .
C2B C3B 1.513(6) .
C2B C4B 1.521(5) .
C5B C6B 1.433(6) .
C5B C7B 1.457(6) .
C8B C9B 1.436(5) .
C8B C12B 1.443(5) .
C9B C10B 1.416(5) .
C10B C11B 1.411(5) .
C11B C12B 1.413(5) .
C13B C17B 1.397(6) .
C13B C14B 1.418(6) .
C14B C15B 1.401(6) .
C15B C16B 1.416(6) .
C16B C17B 1.403(6) .
