#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302101.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_4302101
loop_
_publ_author_name
'Joel S. Miller'
'Peter K. Gantzel'
'Arnold L. Rheingold'
'Michelle L. Taliaferro'
_publ_section_title
;
Structures of the Solvated Organic-Based Ferromagnet Decamethylferrocenium
Tetracyanoethenide, [FeCp*2].+[TCNE].-.yRCN (R = Me, Et,n-Pr)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4201
_journal_page_last               4206
_journal_paper_doi               10.1021/ic900075j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C28 H33.5 Fe N4.5'
_chemical_formula_weight         488.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 101.396(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.902(6)
_cell_length_b                   10.4884(16)
_cell_length_c                   14.302(2)
_cell_measurement_reflns_used    1031
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      2.31
_cell_volume                     5279.3(14)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1292
_diffrn_reflns_av_sigmaI/netI    0.1151
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17637
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.762
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.254
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.1141
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0778P)²+21.1339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2131
_refine_ls_wR_factor_ref         0.2360
_reflns_number_gt                3248
_reflns_number_total             4411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900075j_si_004.cif
_cod_data_source_block           sad5
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5279.0(14)
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C28 H33.50 Fe N4.50'
_cod_database_code               4302101
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.66015(4) 0.5000 0.79845(10) 0.0144(4) Uani 1 2 d S . .
Fe2 Fe 0.56930(4) 0.0000 0.26857(10) 0.0174(4) Uani 1 2 d S . .
C1A C 0.6327(2) 0.6618(7) 0.7332(6) 0.0244(18) Uani 1 1 d . . .
C2A C 0.6317(2) 0.6631(7) 0.8328(5) 0.0254(19) Uani 1 1 d . . .
C3A C 0.6700(2) 0.6653(7) 0.8842(6) 0.0269(19) Uani 1 1 d . . .
C4A C 0.6947(2) 0.6646(7) 0.8166(5) 0.0246(18) Uani 1 1 d . . .
C5A C 0.6712(2) 0.6632(7) 0.7237(6) 0.0259(19) Uani 1 1 d . . .
C6A C 0.5986(2) 0.6644(8) 0.6535(6) 0.041(2) Uani 1 1 d . . .
H6A1 H 0.5778 0.6163 0.6724 0.062 Uiso 1 1 calc R . .
H6A2 H 0.6050 0.6256 0.5964 0.062 Uiso 1 1 calc R . .
H6A3 H 0.5905 0.7528 0.6398 0.062 Uiso 1 1 calc R . .
C7A C 0.5968(2) 0.6666(8) 0.8748(6) 0.041(2) Uani 1 1 d . . .
H7A1 H 0.5889 0.7553 0.8805 0.062 Uiso 1 1 calc R . .
H7A2 H 0.6021 0.6270 0.9381 0.062 Uiso 1 1 calc R . .
H7A3 H 0.5763 0.6197 0.8334 0.062 Uiso 1 1 calc R . .
C8A C 0.6819(2) 0.6715(8) 0.9896(6) 0.037(2) Uani 1 1 d . . .
H8A1 H 0.7052 0.6220 1.0098 0.056 Uiso 1 1 calc R . .
H8A2 H 0.6618 0.6363 1.0191 0.056 Uiso 1 1 calc R . .
H8A3 H 0.6866 0.7605 1.0093 0.056 Uiso 1 1 calc R . .
C9A C 0.7371(2) 0.6698(8) 0.8391(6) 0.038(2) Uani 1 1 d . . .
H9A1 H 0.7472 0.6193 0.7921 0.057 Uiso 1 1 calc R . .
H9A2 H 0.7465 0.6349 0.9030 0.057 Uiso 1 1 calc R . .
H9A3 H 0.7455 0.7585 0.8369 0.057 Uiso 1 1 calc R . .
C10A C 0.6855(3) 0.6642(8) 0.6320(6) 0.044(2) Uani 1 1 d . . .
H10A H 0.6880 0.7525 0.6118 0.066 Uiso 1 1 calc R . .
H10B H 0.6675 0.6188 0.5828 0.066 Uiso 1 1 calc R . .
H10C H 0.7103 0.6220 0.6416 0.066 Uiso 1 1 calc R . .
C1C C 0.5623(2) 0.1655(7) 0.1833(6) 0.028(2) Uani 1 1 d . . .
C2C C 0.5347(2) 0.1638(7) 0.2439(5) 0.028(2) Uani 1 1 d . . .
C3C C 0.5560(2) 0.1628(7) 0.3407(6) 0.030(2) Uani 1 1 d . . .
C4C C 0.5954(2) 0.1618(7) 0.3399(6) 0.029(2) Uani 1 1 d . . .
C5C C 0.5992(2) 0.1646(7) 0.2419(5) 0.0230(18) Uani 1 1 d . . .
C6C C 0.5539(3) 0.1752(8) 0.0753(5) 0.038(2) Uani 1 1 d . . .
H6C1 H 0.5497 0.2647 0.0564 0.057 Uiso 1 1 calc R . .
H6C2 H 0.5310 0.1255 0.0494 0.057 Uiso 1 1 calc R . .
H6C3 H 0.5754 0.1417 0.0503 0.057 Uiso 1 1 calc R . .
C7C C 0.4935(2) 0.1734(9) 0.2106(7) 0.047(3) Uani 1 1 d . . .
H7C1 H 0.4805 0.1323 0.2568 0.071 Uiso 1 1 calc R . .
H7C2 H 0.4862 0.1309 0.1486 0.071 Uiso 1 1 calc R . .
H7C3 H 0.4861 0.2634 0.2040 0.071 Uiso 1 1 calc R . .
C8C C 0.5379(3) 0.1676(8) 0.4276(6) 0.050(3) Uani 1 1 d . . .
H8C1 H 0.5536 0.1192 0.4797 0.075 Uiso 1 1 calc R . .
H8C2 H 0.5124 0.1302 0.4122 0.075 Uiso 1 1 calc R . .
H8C3 H 0.5361 0.2564 0.4475 0.075 Uiso 1 1 calc R . .
C9C C 0.6269(3) 0.1652(8) 0.4257(6) 0.049(3) Uani 1 1 d . . .
H9C1 H 0.6180 0.1288 0.4805 0.073 Uiso 1 1 calc R . .
H9C2 H 0.6348 0.2537 0.4398 0.073 Uiso 1 1 calc R . .
H9C3 H 0.6485 0.1155 0.4132 0.073 Uiso 1 1 calc R . .
C10C C 0.6360(2) 0.1703(8) 0.2084(7) 0.042(2) Uani 1 1 d . . .
H10D H 0.6334 0.1265 0.1469 0.063 Uiso 1 1 calc R . .
H10E H 0.6559 0.1285 0.2553 0.063 Uiso 1 1 calc R . .
H10F H 0.6430 0.2595 0.2011 0.063 Uiso 1 1 calc R . .
N1E N 0.6197(4) 0.0000 0.9753(10) 0.067(4) Uani 1 2 d S . .
N2E N 0.5749(3) 0.0000 0.6678(8) 0.047(3) Uani 1 2 d S . .
N3E N 0.6824(3) 0.0000 0.6204(8) 0.048(3) Uani 1 2 d S . .
N4E N 0.7272(3) 0.0000 0.9258(9) 0.059(3) Uani 1 2 d S . .
C1E C 0.6687(4) 0.0000 0.7909(11) 0.052(4) Uani 1 2 d S . .
C2E C 0.6334(4) 0.0000 0.8058(10) 0.044(4) Uani 1 2 d S . .
C3E C 0.6258(4) 0.0000 0.9010(9) 0.036(3) Uani 1 2 d S . .
C4E C 0.6011(4) 0.0000 0.7245(10) 0.038(3) Uani 1 2 d S . .
C5E C 0.6749(4) 0.0000 0.6939(9) 0.044(3) Uani 1 2 d S . .
C6E C 0.7011(3) 0.0000 0.8690(9) 0.033(3) Uani 1 2 d S . .
N1F N 0.6107(4) 0.5000 0.1197(10) 0.088(5) Uani 1 2 d S . .
N2F N 0.4848(4) 0.5000 0.0941(9) 0.076(4) Uani 1 2 d S . .
N3F N 0.4925(4) 0.5000 0.3652(10) 0.080(4) Uani 1 2 d S . .
N4F N 0.6186(4) 0.5000 0.4151(9) 0.053(3) Uani 1 2 d S . .
C1F C 0.5542(4) 0.5000 0.3025(9) 0.041(3) Uani 1 2 d S . .
C2F C 0.5510(3) 0.5000 0.2008(8) 0.025(3) Uani 1 2 d S . .
C3F C 0.5847(4) 0.5000 0.1574(9) 0.040(3) Uani 1 2 d S . .
C4F C 0.5157(4) 0.5000 0.1411(9) 0.046(4) Uani 1 2 d S . .
C5F C 0.5210(4) 0.5000 0.3389(11) 0.054(4) Uani 1 2 d S . .
C6F C 0.5893(4) 0.5000 0.3626(9) 0.033(3) Uani 1 2 d S . .
N1 N 0.7784(4) 0.520(4) 0.6118(11) 0.130(15) Uani 0.50 1 d PG . 1
C2 C 0.7609(4) 0.538(3) 0.5395(11) 0.088(15) Uani 0.50 1 d PG . 1
C3 C 0.7366(8) 0.562(2) 0.4396(12) 0.129(17) Uani 0.50 1 d PG . 1
H3A H 0.7496 0.6146 0.3939 0.155 Uiso 0.50 1 d PG . 1
H3B H 0.7129 0.6077 0.4352 0.155 Uiso 0.50 1 d PG . 1
C4 C 0.7275(6) 0.4375(18) 0.3825(13) 0.122(15) Uani 0.50 1 d PG . 1
H4A H 0.7142 0.3806 0.4171 0.146 Uiso 0.50 1 d PG . 1
H4B H 0.7509 0.3970 0.3761 0.146 Uiso 0.50 1 d PG . 1
C5 C 0.7033(5) 0.461(2) 0.2830(11) 0.093(11) Uani 0.50 1 d PG . 1
H5A H 0.6982 0.3821 0.2496 0.140 Uiso 0.50 1 d PG . 1
H5B H 0.6797 0.4981 0.2890 0.140 Uiso 1 2 d SG . 1
H5C H 0.7168 0.5011 0.2478 0.140 Uiso 1 2 d SG . 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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A Fe1 C1A 108.7(4) . 6_565 ?
C1A Fe1 C5A 39.6(3) . . ?
C1A Fe1 C5A 123.8(3) 6_565 . ?
C1A Fe1 C5A 123.8(3) . 6_565 ?
C1A Fe1 C5A 39.6(3) 6_565 6_565 ?
C5A Fe1 C5A 109.4(4) . 6_565 ?
C1A Fe1 C2A 40.0(3) . . ?
C1A Fe1 C2A 123.9(3) 6_565 . ?
C5A Fe1 C2A 66.7(3) . . ?
C5A Fe1 C2A 159.1(3) 6_565 . ?
C1A Fe1 C2A 123.9(3) . 6_565 ?
C1A Fe1 C2A 40.0(3) 6_565 6_565 ?
C5A Fe1 C2A 159.1(3) . 6_565 ?
C5A Fe1 C2A 66.7(3) 6_565 6_565 ?
C2A Fe1 C2A 109.1(4) . 6_565 ?
C1A Fe1 C4A 159.0(3) . 6_565 ?
C1A Fe1 C4A 66.7(3) 6_565 6_565 ?
C5A Fe1 C4A 124.3(3) . 6_565 ?
C5A Fe1 C4A 39.6(3) 6_565 6_565 ?
C2A Fe1 C4A 159.8(3) . 6_565 ?
C2A Fe1 C4A 66.8(3) 6_565 6_565 ?
C1A Fe1 C4A 66.7(3) . . ?
C1A Fe1 C4A 159.0(3) 6_565 . ?
C5A Fe1 C4A 39.6(3) . . ?
C5A Fe1 C4A 124.3(3) 6_565 . ?
C2A Fe1 C4A 66.8(3) . . ?
C2A Fe1 C4A 159.8(3) 6_565 . ?
C4A Fe1 C4A 109.7(4) 6_565 . ?
C1A Fe1 C3A 159.5(3) . 6_565 ?
C1A Fe1 C3A 66.6(3) 6_565 6_565 ?
C5A Fe1 C3A 159.8(3) . 6_565 ?
C5A Fe1 C3A 66.4(3) 6_565 6_565 ?
C2A Fe1 C3A 124.5(3) . 6_565 ?
C2A Fe1 C3A 39.6(3) 6_565 6_565 ?
C4A Fe1 C3A 39.7(3) 6_565 6_565 ?
C4A Fe1 C3A 124.9(3) . 6_565 ?
C1A Fe1 C3A 66.6(3) . . ?
C1A Fe1 C3A 159.5(3) 6_565 . ?
C5A Fe1 C3A 66.4(3) . . ?
C5A Fe1 C3A 159.8(3) 6_565 . ?
C2A Fe1 C3A 39.6(3) . . ?
C2A Fe1 C3A 124.5(3) 6_565 . ?
C4A Fe1 C3A 124.9(3) 6_565 . ?
C4A Fe1 C3A 39.7(3) . . ?
C3A Fe1 C3A 110.3(4) 6_565 . ?
C3C Fe2 C3C 108.9(5) 6 . ?
C3C Fe2 C4C 122.8(3) 6 . ?
C3C Fe2 C4C 39.5(3) . . ?
C3C Fe2 C4C 39.5(3) 6 6 ?
C3C Fe2 C4C 122.8(3) . 6 ?
C4C Fe2 C4C 107.6(4) . 6 ?
C3C Fe2 C5C 66.2(3) 6 6 ?
C3C Fe2 C5C 158.4(3) . 6 ?
C4C Fe2 C5C 123.7(3) . 6 ?
C4C Fe2 C5C 39.8(3) 6 6 ?
C3C Fe2 C5C 158.4(3) 6 . ?
C3C Fe2 C5C 66.2(3) . . ?
C4C Fe2 C5C 39.8(3) . . ?
C4C Fe2 C5C 123.7(3) 6 . ?
C5C Fe2 C5C 110.1(4) 6 . ?
C3C Fe2 C1C 160.4(3) 6 . ?
C3C Fe2 C1C 66.5(3) . . ?
C4C Fe2 C1C 66.8(3) . . ?
C4C Fe2 C1C 159.4(3) 6 . ?
C5C Fe2 C1C 125.2(3) 6 . ?
C5C Fe2 C1C 39.3(3) . . ?
C3C Fe2 C1C 66.5(3) 6 6 ?
C3C Fe2 C1C 160.4(3) . 6 ?
C4C Fe2 C1C 159.4(3) . 6 ?
C4C Fe2 C1C 66.8(3) 6 6 ?
C5C Fe2 C1C 39.3(3) 6 6 ?
C5C Fe2 C1C 125.2(3) . 6 ?
C1C Fe2 C1C 110.9(4) . 6 ?
C3C Fe2 C2C 124.2(3) 6 . ?
C3C Fe2 C2C 40.1(3) . . ?
C4C Fe2 C2C 67.3(3) . . ?
C4C Fe2 C2C 158.5(3) 6 . ?
C5C Fe2 C2C 160.3(3) 6 . ?
C5C Fe2 C2C 66.8(3) . . ?
C1C Fe2 C2C 39.9(3) . . ?
C1C Fe2 C2C 125.2(3) 6 . ?
C3C Fe2 C2C 40.1(3) 6 6 ?
C3C Fe2 C2C 124.2(3) . 6 ?
C4C Fe2 C2C 158.5(3) . 6 ?
C4C Fe2 C2C 67.3(3) 6 6 ?
C5C Fe2 C2C 66.8(3) 6 6 ?
C5C Fe2 C2C 160.3(3) . 6 ?
C1C Fe2 C2C 125.2(3) . 6 ?
C1C Fe2 C2C 39.9(3) 6 6 ?
C2C Fe2 C2C 109.2(5) . 6 ?
C5A C1A C2A 108.2(7) . . ?
C5A C1A C6A 126.4(7) . . ?
C2A C1A C6A 125.3(7) . . ?
C5A C1A Fe1 70.6(4) . . ?
C2A C1A Fe1 70.5(4) . . ?
C6A C1A Fe1 126.6(5) . . ?
C3A C2A C1A 107.6(7) . . ?
C3A C2A C7A 126.4(7) . . ?
C1A C2A C7A 126.0(7) . . ?
C3A C2A Fe1 70.7(4) . . ?
C1A C2A Fe1 69.5(4) . . ?
C7A C2A Fe1 126.8(6) . . ?
C2A C3A C4A 108.3(7) . . ?
C2A C3A C8A 125.3(7) . . ?
C4A C3A C8A 126.4(7) . . ?
C2A C3A Fe1 69.7(4) . . ?
C4A C3A Fe1 70.1(4) . . ?
C8A C3A Fe1 127.4(6) . . ?
C5A C4A C3A 107.4(7) . . ?
C5A C4A C9A 126.1(7) . . ?
C3A C4A C9A 126.4(7) . . ?
C5A C4A Fe1 69.7(4) . . ?
C3A C4A Fe1 70.2(4) . . ?
C9A C4A Fe1 127.2(6) . . ?
C1A C5A C4A 108.6(7) . . ?
C1A C5A C10A 126.4(7) . . ?
C4A C5A C10A 125.0(7) . . ?
C1A C5A Fe1 69.9(4) . . ?
C4A C5A Fe1 70.7(4) . . ?
C10A C5A Fe1 125.7(5) . . ?
C5C C1C C2C 108.5(7) . . ?
C5C C1C C6C 125.3(7) . . ?
C2C C1C C6C 126.2(7) . . ?
C5C C1C Fe2 70.3(4) . . ?
C2C C1C Fe2 70.0(4) . . ?
C6C C1C Fe2 128.4(6) . . ?
C1C C2C C3C 106.4(7) . . ?
C1C C2C C7C 125.1(7) . . ?
C3C C2C C7C 128.4(8) . . ?
C1C C2C Fe2 70.0(4) . . ?
C3C C2C Fe2 69.6(4) . . ?
C7C C2C Fe2 129.3(6) . . ?
C4C C3C C2C 109.4(7) . . ?
C4C C3C C8C 126.7(8) . . ?
C2C C3C C8C 123.9(8) . . ?
C4C C3C Fe2 70.4(4) . . ?
C2C C3C Fe2 70.3(4) . . ?
C8C C3C Fe2 127.4(6) . . ?
C3C C4C C5C 107.1(7) . . ?
C3C C4C C9C 125.9(8) . . ?
C5C C4C C9C 126.9(8) . . ?
C3C C4C Fe2 70.1(4) . . ?
C5C C4C Fe2 70.2(4) . . ?
C9C C4C Fe2 127.6(6) . . ?
C1C C5C C4C 108.7(7) . . ?
C1C C5C C10C 126.3(7) . . ?
C4C C5C C10C 125.0(7) . . ?
C1C C5C Fe2 70.4(4) . . ?
C4C C5C Fe2 69.9(4) . . ?
C10C C5C Fe2 127.3(5) . . ?
C2E C1E C5E 119.2(15) . . ?
C2E C1E C6E 121.7(14) . . ?
C5E C1E C6E 119.1(12) . . ?
C1E C2E C3E 121.1(15) . . ?
C1E C2E C4E 120.2(13) . . ?
C3E C2E C4E 118.7(12) . . ?
N1E C3E C2E 179.7(16) . . ?
N2E C4E C2E 174.8(14) . . ?
N3E C5E C1E 175.3(16) . . ?
N4E C6E C1E 176.5(15) . . ?
C6F C1F C5F 120.8(13) . . ?
C6F C1F C2F 120.7(11) . . ?
C5F C1F C2F 118.5(12) . . ?
C4F C2F C1F 120.3(10) . . ?
C4F C2F C3F 118.1(10) . . ?
C1F C2F C3F 121.6(11) . . ?
N1F C3F C2F 177.6(15) . . ?
N2F C4F C2F 176.6(14) . . ?
N3F C5F C1F 177.1(17) . . ?
N4F C6F C1F 178.5(14) . . ?
N1 N1 C2 100.0(6) 6_565 . ?
N1 N1 C2 61(3) 6_565 6_565 ?
C2 N1 C2 39(3) . 6_565 ?
C2 C2 N1 80.0 6_565 . ?
C2 C2 N1 61(3) 6_565 6_565 ?
N1 C2 N1 19(3) . 6_565 ?
C2 C2 C3 99.3 6_565 . ?
N1 C2 C3 179.3(2) . . ?
N1 C2 C3 161(3) 6_565 . ?
C2 C2 C3 55.5(11) 6_565 6_565 ?
N1 C2 C3 135.5(11) . 6_565 ?
N1 C2 C3 117(4) 6_565 6_565 ?
C3 C2 C3 43.8(11) . 6_565 ?
C4 C3 C3 91(3) 6_565 6_565 ?
C4 C3 C4 58(3) 6_565 . ?
C3 C3 C4 32.1 6_565 . ?
C4 C3 C2 165.8(16) 6_565 . ?
C3 C3 C2 80.7 6_565 . ?
C4 C3 C2 112.1 . . ?
C4 C3 C2 144(4) 6_565 6_565 ?
C3 C3 C2 55.5(16) 6_565 6_565 ?
C4 C3 C2 87.1(16) . 6_565 ?
C2 C3 C2 25.2(16) . 6_565 ?
C3 C4 C4 89(3) 6_565 6_565 ?
C3 C4 C5 165(2) 6_565 . ?
C4 C4 C5 80.7 6_565 . ?
C3 C4 C3 57(3) 6_565 . ?
C4 C4 C3 32.1 6_565 . ?
C5 C4 C3 112.1 . . ?
C3 C4 C5 143(4) 6_565 6_565 ?
C4 C4 C5 55.0(12) 6_565 6_565 ?
C5 C4 C5 25.7(12) . 6_565 ?
C3 C4 C5 86.6(12) . 6_565 ?
C5 C5 C4 99.3 6_565 . ?
C5 C5 C4 55.0(9) 6_565 6_565 ?
C4 C5 C4 44.3(9) . 6_565 ?
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 C1A 2.088(7) . ?
Fe1 C1A 2.088(7) 6_565 ?
Fe1 C5A 2.097(7) . ?
Fe1 C5A 2.097(7) 6_565 ?
Fe1 C2A 2.100(7) . ?
Fe1 C2A 2.100(7) 6_565 ?
Fe1 C4A 2.111(7) 6_565 ?
Fe1 C4A 2.111(7) . ?
Fe1 C3A 2.113(7) 6_565 ?
Fe1 C3A 2.113(7) . ?
Fe2 C3C 2.098(7) 6 ?
Fe2 C3C 2.098(7) . ?
Fe2 C4C 2.103(8) . ?
Fe2 C4C 2.103(8) 6 ?
Fe2 C5C 2.106(7) 6 ?
Fe2 C5C 2.106(7) . ?
Fe2 C1C 2.108(8) . ?
Fe2 C1C 2.108(8) 6 ?
Fe2 C2C 2.108(8) . ?
Fe2 C2C 2.108(8) 6 ?
C1A C5A 1.417(10) . ?
C1A C2A 1.433(10) . ?
C1A C6A 1.500(10) . ?
C2A C3A 1.427(10) . ?
C2A C7A 1.494(11) . ?
C3A C4A 1.434(11) . ?
C3A C8A 1.484(11) . ?
C4A C5A 1.426(10) . ?
C4A C9A 1.494(10) . ?
C5A C10A 1.499(11) . ?
C1C C5C 1.418(10) . ?
C1C C2C 1.439(10) . ?
C1C C6C 1.518(10) . ?
C2C C3C 1.442(11) . ?
C2C C7C 1.468(11) . ?
C3C C4C 1.419(11) . ?
C3C C8C 1.512(11) . ?
C4C C5C 1.434(10) . ?
C4C C9C 1.496(11) . ?
C5C C10C 1.495(11) . ?
N1E C3E 1.127(16) . ?
N2E C4E 1.113(15) . ?
N3E C5E 1.136(14) . ?
N4E C6E 1.112(14) . ?
C1E C2E 1.326(18) . ?
C1E C5E 1.448(18) . ?
C1E C6E 1.445(19) . ?
C2E C3E 1.440(17) . ?
C2E C4E 1.47(2) . ?
N1F C3F 1.166(17) . ?
N2F C4F 1.179(16) . ?
N3F C5F 1.157(17) . ?
N4F C6F 1.165(16) . ?
C1F C6F 1.378(19) . ?
C1F C5F 1.39(2) . ?
C1F C2F 1.436(16) . ?
C2F C4F 1.382(17) . ?
C2F C3F 1.465(18) . ?
N1 N1 0.41(8) 6_565 ?
N1 C2 1.1145 . ?
N1 C2 1.25(3) 6_565 ?
C2 C2 0.80(6) 6_565 ?
C2 N1 1.25(4) 6_565 ?
C2 C3 1.5405 . ?
C2 C3 1.84(2) 6_565 ?
C3 C4 0.8166 6_565 ?
C3 C3 1.30(4) 6_565 ?
C3 C4 1.5377 . ?
C3 C2 1.84(4) 6_565 ?
C4 C3 0.8166 6_565 ?
C4 C4 1.31(4) 6_565 ?
C4 C5 1.5354 . ?
C4 C5 1.85(3) 6_565 ?
C5 C5 0.81(5) 6_565 ?
C5 C4 1.85(2) 6_565 ?
