#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302098.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_4302098
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            'C27.5 H32.5 Fe N4.5'
_chemical_formula_weight         481.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.752(5)
_cell_length_b                   10.577(5)
_cell_length_c                   33.972(10)
_cell_measurement_reflns_used    2
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     5301(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1501
_diffrn_reflns_av_sigmaI/netI    0.1050
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            27841
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0796
_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)+(0.1246P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2219
_reflns_number_gt                2549
_reflns_number_total             4382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900075j_si_001.cif
_cod_data_source_block           cc2f
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'C27.50 H32.50 Fe N4.50'
_cod_database_code               4302098
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
N1X N 0.5564(10) 0.774(4) 0.0250(3) 0.185(15) Uani 0.50 1 d PG . 1
C2X C 0.4945(9) 0.794(3) 0.0061(3) 0.119(15) Uani 0.50 1 d PG . 1
C3X C 0.4145(12) 0.815(2) -0.0179(6) 0.178(19) Uani 0.50 1 d PG . 1
H1X H 0.4265 0.8820 -0.0361 0.214 Uiso 0.50 1 d PG . 1
H2X H 0.3647 0.8378 -0.0012 0.214 Uiso 0.50 1 d PG . 1
C4X C 0.3909(13) 0.697(2) -0.0402(5) 0.125(12) Uani 0.50 1 d PG . 1
H4XA H 0.3381 0.7119 -0.0560 0.187 Uiso 0.50 1 d PG . 1
H4XB H 0.4408 0.6737 -0.0569 0.187 Uiso 0.50 1 d PG . 1
H4XC H 0.3789 0.6295 -0.0220 0.187 Uiso 0.50 1 d PG . 1
Fe2 Fe 0.66830(7) 0.7500 0.17616(2) 0.0305(3) Uani 1 2 d S . .
Fe1 Fe 0.82645(7) 0.7500 -0.08395(2) 0.0318(3) Uani 1 2 d S . .
C1B C 0.59838(17) 0.9148(3) 0.19439(7) 0.0505(16) Uani 1 1 d G . .
C2B C 0.68767(19) 0.9147(3) 0.21037(5) 0.0472(17) Uani 1 1 d G . .
C3B C 0.75028(16) 0.9138(3) 0.17845(7) 0.0512(17) Uani 1 1 d G . .
C4B C 0.69965(19) 0.9134(3) 0.14275(6) 0.0546(18) Uani 1 1 d G . .
C5B C 0.60579(17) 0.9140(3) 0.15260(6) 0.0529(17) Uani 1 1 d G . .
C6B C 0.5098(2) 0.9155(5) 0.21807(10) 0.100(3) Uani 1 1 d G . .
H6BA H 0.4909 1.0030 0.2228 0.150 Uiso 1 1 calc R . .
H6BB H 0.5194 0.8727 0.2433 0.150 Uiso 1 1 calc R . .
H6BC H 0.4625 0.8713 0.2032 0.150 Uiso 1 1 calc R . .
C7B C 0.7121(3) 0.9153(4) 0.25427(6) 0.106(3) Uani 1 1 d G . .
H7BA H 0.7166 1.0028 0.2636 0.159 Uiso 1 1 calc R . .
H7BB H 0.7704 0.8726 0.2581 0.159 Uiso 1 1 calc R . .
H7BC H 0.6650 0.8709 0.2692 0.159 Uiso 1 1 calc R . .
C8B C 0.85401(16) 0.9135(5) 0.18191(11) 0.090(3) Uani 1 1 d G . .
H8BA H 0.8763 1.0007 0.1826 0.135 Uiso 1 1 calc R . .
H8BB H 0.8802 0.8696 0.1592 0.135 Uiso 1 1 calc R . .
H8BC H 0.8718 0.8698 0.2062 0.135 Uiso 1 1 calc R . .
C9B C 0.7393(3) 0.9126(5) 0.10100(7) 0.105(3) Uani 1 1 d G . .
H9BA H 0.7471 0.9997 0.0918 0.158 Uiso 1 1 calc R . .
H9BB H 0.6979 0.8677 0.0833 0.158 Uiso 1 1 calc R . .
H9BC H 0.7982 0.8697 0.1012 0.158 Uiso 1 1 calc R . .
C10B C 0.5265(2) 0.9138(5) 0.12333(10) 0.097(3) Uani 1 1 d G . .
H10G H 0.5094 1.0011 0.1172 0.146 Uiso 1 1 calc R . .
H10H H 0.4747 0.8696 0.1350 0.146 Uiso 1 1 calc R . .
H10I H 0.5450 0.8706 0.0991 0.146 Uiso 1 1 calc R . .
C1A C 0.74685(16) 0.9137(3) -0.07672(6) 0.0411(15) Uani 1 1 d G . .
C2A C 0.81845(17) 0.9133(3) -0.04858(5) 0.0484(16) Uani 1 1 d G . .
C3A C 0.90221(16) 0.9117(3) -0.06944(7) 0.0589(19) Uani 1 1 d G . .
C4A C 0.88236(17) 0.9112(2) -0.11046(6) 0.0492(16) Uani 1 1 d G . .
C5A C 0.78634(18) 0.9124(2) -0.11494(5) 0.0450(16) Uani 1 1 d G . .
C6A C 0.64500(16) 0.9153(4) -0.06743(9) 0.066(2) Uani 1 1 d G . .
H6AA H 0.6240 1.0030 -0.0655 0.100 Uiso 1 1 calc R . .
H6AB H 0.6342 0.8720 -0.0424 0.100 Uiso 1 1 calc R . .
H6AC H 0.6119 0.8719 -0.0885 0.100 Uiso 1 1 calc R . .
C7A C 0.8073(2) 0.9143(4) -0.00368(5) 0.070(2) Uani 1 1 d G . .
H7AA H 0.8058 1.0018 0.0057 0.105 Uiso 1 1 calc R . .
H7AB H 0.8583 0.8697 0.0085 0.105 Uiso 1 1 calc R . .
H7AC H 0.7505 0.8719 0.0034 0.105 Uiso 1 1 calc R . .
C8A C 0.99715(17) 0.9107(4) -0.05096(10) 0.082(2) Uani 1 1 d G . .
H8AA H 1.0180 0.9979 -0.0472 0.123 Uiso 1 1 calc R . .
H8AB H 1.0392 0.8662 -0.0684 0.123 Uiso 1 1 calc R . .
H8AC H 0.9949 0.8675 -0.0255 0.123 Uiso 1 1 calc R . .
C9A C 0.9522(2) 0.9096(4) -0.14393(8) 0.088(3) Uani 1 1 d G . .
H9AA H 0.9679 0.9966 -0.1511 0.132 Uiso 1 1 calc R . .
H9AB H 0.9264 0.8662 -0.1668 0.132 Uiso 1 1 calc R . .
H9AC H 1.0068 0.8649 -0.1352 0.132 Uiso 1 1 calc R . .
C10A C 0.7346(2) 0.9124(4) -0.15413(6) 0.076(2) Uani 1 1 d G . .
H10A H 0.7243 0.9997 -0.1627 0.114 Uiso 1 1 calc R . .
H10B H 0.6761 0.8697 -0.1506 0.114 Uiso 1 1 calc R . .
H10C H 0.7702 0.8676 -0.1741 0.114 Uiso 1 1 calc R . .
N1 N 0.0297(8) 0.2500 0.3603(3) 0.104(4) Uani 1 2 d S . .
N2 N 0.0912(9) 0.2500 0.2325(3) 0.131(5) Uani 1 2 d S . .
N3 N 0.3471(10) 0.2500 0.2516(5) 0.179(7) Uani 1 2 d S . .
N4 N 0.3093(8) 0.2500 0.3789(3) 0.116(4) Uani 1 2 d S . .
C1C C 0.2398(9) 0.2500 0.3103(3) 0.078(3) Uani 1 2 d S . .
C2C C 0.1451(9) 0.2500 0.3035(3) 0.071(3) Uani 1 2 d S . .
C3C C 0.0812(9) 0.2500 0.3360(3) 0.078(3) Uani 1 2 d S . .
C4C C 0.1124(9) 0.2500 0.2646(3) 0.090(4) Uani 1 2 d S . .
C5C C 0.3007(11) 0.2500 0.2782(4) 0.109(5) Uani 1 2 d S . .
C6C C 0.2733(9) 0.2500 0.3490(4) 0.086(4) Uani 1 2 d S . .
N1B N 0.9320 0.7500 0.0729 0.146(14) Uani 0.50 2 d SP A 1
N2B N 1.1829 0.7500 0.0064 0.148(12) Uani 0.50 2 d SP A 1
N3B N 1.3287 0.7500 0.1108 0.27(3) Uani 0.50 2 d SP A 1
N4B N 1.0779 0.7500 0.1772 0.082(8) Uani 0.50 2 d SP A 1
C1D C 1.1542 0.7500 0.1091 0.19(2) Uiso 0.50 2 d SP A 1
C2D C 1.1066 0.7500 0.0745 0.148(18) Uani 0.50 2 d SP A 1
C3D C 1.0082 0.7500 0.0758 0.076(11) Uani 0.50 2 d SP A 1
C4D C 1.1540 0.7500 0.0374 0.114(11) Uani 0.50 2 d SP A 1
C5D C 1.2526 0.7500 0.1079 0.20(3) Uani 0.50 2 d SP A 1
C6D C 1.1068 0.7500 0.1463 0.068(7) Uiso 0.50 2 d SP A 1
N1C N 1.3164 0.7500 0.1551 0.118(10) Uani 0.50 2 d SP B 2
N2C N 1.2444 0.7500 0.0314 0.167(16) Uani 0.50 2 d SP B 2
N3C N 0.9720 0.7500 0.0616 0.098(9) Uani 0.50 2 d SP B 2
N4C N 1.0440 0.7500 0.1854 0.067(6) Uani 0.50 2 d SP B 2
C1E C 1.0994 0.7500 0.1135 0.068(6) Uani 0.50 2 d SP B 2
C2E C 1.1891 0.7500 0.1033 0.093(9) Uiso 0.50 2 d SP B 2
C3E C 1.2575 0.7500 0.1340 0.120(14) Uani 0.50 2 d SP B 2
C4E C 1.2152 0.7500 0.0623 0.085(8) Uani 0.50 2 d SP B 2
C5E C 1.0310 0.7500 0.0827 0.074(10) Uani 0.50 2 d SP B 2
C6E C 1.0733 0.7500 0.1544 0.061(6) Uani 0.50 2 d SP B 2
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
N1X N1X C2X 100.7(9) 7_575 . ?
N1X N1X C2X 57(3) 7_575 7_575 ?
C2X N1X C2X 43(2) . 7_575 ?
C2X C2X N1X 79.3 7_575 . ?
C2X C2X N1X 57(3) 7_575 7_575 ?
N1X C2X N1X 22(3) . 7_575 ?
C2X C2X C3X 98.8 7_575 . ?
N1X C2X C3X 177.93(6) . . ?
N1X C2X C3X 156(3) 7_575 . ?
C2X C2X C3X 51.3(12) 7_575 7_575 ?
N1X C2X C3X 130.6(12) . 7_575 ?
N1X C2X C3X 109(4) 7_575 7_575 ?
C3X C2X C3X 47.4(12) . 7_575 ?
C4X C3X C3X 82(3) 7_575 7_575 ?
C4X C3X C2X 144.9(16) 7_575 . ?
C3X C3X C2X 81.2 7_575 . ?
C4X C3X C4X 48(3) 7_575 . ?
C3X C3X C4X 33.8 7_575 . ?
C2X C3X C4X 110.2 . . ?
C4X C3X C2X 125(3) 7_575 7_575 ?
C3X C3X C2X 51.3(14) 7_575 7_575 ?
C2X C3X C2X 29.9(14) . 7_575 ?
C4X C3X C2X 81.6(13) . 7_575 ?
C3X C4X C4X 98(3) 7_575 7_575 ?
C3X C4X C3X 65(3) 7_575 . ?
C4X C4X C3X 33.8 7_575 . ?
C2B Fe2 C2B 111.00(13) . 7_575 ?
C2B Fe2 C3B 125.30(16) . 7_575 ?
C2B Fe2 C3B 39.38(8) 7_575 7_575 ?
C2B Fe2 C3B 39.4 . . ?
C2B Fe2 C3B 125.30(16) 7_575 . ?
C3B Fe2 C3B 110.08(15) 7_575 . ?
C2B Fe2 C1B 39.4 . . ?
C2B Fe2 C1B 125.67(15) 7_575 . ?
C3B Fe2 C1B 160.42(17) 7_575 . ?
C3B Fe2 C1B 66.00(7) . . ?
C2B Fe2 C1B 125.68(12) . 7_575 ?
C2B Fe2 C1B 39.36(16) 7_575 7_575 ?
C3B Fe2 C1B 66.00(15) 7_575 7_575 ?
C3B Fe2 C1B 160.42(11) . 7_575 ?
C1B Fe2 C1B 110.76(14) . 7_575 ?
C2B Fe2 C4B 159.6(2) . 7_575 ?
C2B Fe2 C4B 65.97(9) 7_575 7_575 ?
C3B Fe2 C4B 39.32(9) 7_575 7_575 ?
C3B Fe2 C4B 124.30(16) . 7_575 ?
C1B Fe2 C4B 159.11(19) . 7_575 ?
C1B Fe2 C4B 65.90(15) 7_575 7_575 ?
C2B Fe2 C4B 65.97(7) . . ?
C2B Fe2 C4B 159.6(2) 7_575 . ?
C3B Fe2 C4B 124.30(16) 7_575 . ?
C3B Fe2 C4B 39.3 . . ?
C1B Fe2 C4B 65.90(7) . . ?
C1B Fe2 C4B 159.11(12) 7_575 . ?
C4B Fe2 C4B 109.33(13) 7_575 . ?
C2B Fe2 C5B 160.08(19) . 7_575 ?
C2B Fe2 C5B 65.94(8) 7_575 7_575 ?
C3B Fe2 C5B 65.94(9) 7_575 7_575 ?
C3B Fe2 C5B 158.86(17) . 7_575 ?
C1B Fe2 C5B 124.85(17) . 7_575 ?
C1B Fe2 C5B 39.24(15) 7_575 7_575 ?
C4B Fe2 C5B 39.26(8) 7_575 7_575 ?
C4B Fe2 C5B 124.06(14) . 7_575 ?
C2B Fe2 C5B 65.94(7) . . ?
C2B Fe2 C5B 160.08(19) 7_575 . ?
C3B Fe2 C5B 158.86(17) 7_575 . ?
C3B Fe2 C5B 65.94(7) . . ?
C1B Fe2 C5B 39.2 . . ?
C1B Fe2 C5B 124.85(14) 7_575 . ?
C4B Fe2 C5B 124.05(14) 7_575 . ?
C4B Fe2 C5B 39.3 . . ?
C5B Fe2 C5B 109.72(14) 7_575 . ?
C4A Fe1 C4A 108.78(13) 7_575 . ?
C4A Fe1 C5A 39.69(8) 7_575 7_575 ?
C4A Fe1 C5A 124.11(14) . 7_575 ?
C4A Fe1 C5A 124.11(13) 7_575 . ?
C4A Fe1 C5A 39.7 . . ?
C5A Fe1 C5A 109.79(12) 7_575 . ?
C4A Fe1 C3A 39.64(8) 7_575 7_575 ?
C4A Fe1 C3A 123.59(16) . 7_575 ?
C5A Fe1 C3A 66.53(8) 7_575 7_575 ?
C5A Fe1 C3A 158.94(17) . 7_575 ?
C4A Fe1 C3A 123.59(16) 7_575 . ?
C4A Fe1 C3A 39.6 . . ?
C5A Fe1 C3A 158.94(18) 7_575 . ?
C5A Fe1 C3A 66.53(7) . . ?
C3A Fe1 C3A 108.94(14) 7_575 . ?
C4A Fe1 C1A 159.66(16) 7_575 . ?
C4A Fe1 C1A 66.49(7) . . ?
C5A Fe1 C1A 125.02(16) 7_575 . ?
C5A Fe1 C1A 39.6 . . ?
C3A Fe1 C1A 159.71(16) 7_575 . ?
C3A Fe1 C1A 66.42(7) . . ?
C4A Fe1 C1A 66.49(14) 7_575 7_575 ?
C4A Fe1 C1A 159.66(11) . 7_575 ?
C5A Fe1 C1A 39.56(14) 7_575 7_575 ?
C5A Fe1 C1A 125.03(13) . 7_575 ?
C3A Fe1 C1A 66.42(14) 7_575 7_575 ?
C3A Fe1 C1A 159.70(10) . 7_575 ?
C1A Fe1 C1A 110.57(15) . 7_575 ?
C4A Fe1 C2A 158.93(18) 7_575 . ?
C4A Fe1 C2A 66.46(7) . . ?
C5A Fe1 C2A 160.15(19) 7_575 . ?
C5A Fe1 C2A 66.40(7) . . ?
C3A Fe1 C2A 124.26(13) 7_575 . ?
C3A Fe1 C2A 39.6 . . ?
C1A Fe1 C2A 39.5 . . ?
C1A Fe1 C2A 125.16(13) 7_575 . ?
C4A Fe1 C2A 66.46(8) 7_575 7_575 ?
C4A Fe1 C2A 158.93(18) . 7_575 ?
C5A Fe1 C2A 66.40(8) 7_575 7_575 ?
C5A Fe1 C2A 160.15(19) . 7_575 ?
C3A Fe1 C2A 39.56(8) 7_575 7_575 ?
C3A Fe1 C2A 124.26(14) . 7_575 ?
C1A Fe1 C2A 125.16(15) . 7_575 ?
C1A Fe1 C2A 39.51(14) 7_575 7_575 ?
C2A Fe1 C2A 110.08(12) . 7_575 ?
C5B C1B C2B 108.0 . . ?
C5B C1B C6B 126.0 . . ?
C2B C1B C6B 126.0 . . ?
C5B C1B Fe2 70.51(8) . . ?
C2B C1B Fe2 70.15(10) . . ?
C6B C1B Fe2 124.92(9) . . ?
C3B C2B C1B 108.0 . . ?
C3B C2B C7B 126.0 . . ?
C1B C2B C7B 126.0 . . ?
C3B C2B Fe2 70.36(9) . . ?
C1B C2B Fe2 70.49(10) . . ?
C7B C2B Fe2 124.75(8) . . ?
C2B C3B C4B 108.0 . . ?
C2B C3B C8B 126.0 . . ?
C4B C3B C8B 126.0 . . ?
C2B C3B Fe2 70.26(9) . . ?
C4B C3B Fe2 70.50(9) . . ?
C8B C3B Fe2 124.80(9) . . ?
C3B C4B C5B 108.0 . . ?
C3B C4B C9B 126.0 . . ?
C5B C4B C9B 126.0 . . ?
C3B C4B Fe2 70.18(9) . . ?
C5B C4B Fe2 70.46(10) . . ?
C9B C4B Fe2 124.99(8) . . ?
C1B C5B C4B 108.0 . . ?
C1B C5B C10B 126.0 . . ?
C4B C5B C10B 126.0 . . ?
C1B C5B Fe2 70.24(8) . . ?
C4B C5B Fe2 70.28(10) . . ?
C10B C5B Fe2 125.07(9) . . ?
C5A C1A C2A 108.0 . . ?
C5A C1A C6A 126.0 . . ?
C2A C1A C6A 126.0 . . ?
C5A C1A Fe1 69.97(8) . . ?
C2A C1A Fe1 70.26(8) . . ?
C6A C1A Fe1 125.33(9) . . ?
C3A C2A C1A 108.0 . . ?
C3A C2A C7A 126.0 . . ?
C1A C2A C7A 126.0 . . ?
C3A C2A Fe1 70.02(9) . . ?
C1A C2A Fe1 70.22(9) . . ?
C7A C2A Fe1 125.35(7) . . ?
C4A C3A C2A 108.0 . . ?
C4A C3A C8A 126.0 . . ?
C2A C3A C8A 126.0 . . ?
C4A C3A Fe1 69.99(8) . . ?
C2A C3A Fe1 70.42(9) . . ?
C8A C3A Fe1 125.15(8) . . ?
C3A C4A C5A 108.0 . . ?
C3A C4A C9A 126.0 . . ?
C5A C4A C9A 126.0 . . ?
C3A C4A Fe1 70.37(8) . . ?
C5A C4A Fe1 70.27(9) . . ?
C9A C4A Fe1 124.98(8) . . ?
C1A C5A C4A 108.0 . . ?
C1A C5A C10A 126.0 . . ?
C4A C5A C10A 126.0 . . ?
C1A C5A Fe1 70.48(9) . . ?
C4A C5A Fe1 70.04(9) . . ?
C10A C5A Fe1 125.08(8) . . ?
C6C C1C C5C 119.9(13) . . ?
C6C C1C C2C 119.9(10) . . ?
C5C C1C C2C 120.2(11) . . ?
C4C C2C C1C 119.3(10) . . ?
C4C C2C C3C 119.4(11) . . ?
C1C C2C C3C 121.3(10) . . ?
N1 C3C C2C 178.0(14) . . ?
N2 C4C C2C 175.9(15) . . ?
N3 C5C C1C 178(2) . . ?
N4 C6C C1C 173.0(15) . . ?
C2D C1D C6D 120.13(2) . . ?
C2D C1D C5D 119.299(11) . . ?
C6D C1D C5D 120.575(10) . . ?
C1D C2D C4D 120.11(2) . . ?
C1D C2D C3D 119.274(12) . . ?
C4D C2D C3D 120.618(9) . . ?
N1B C3D C2D 173.446(3) . . ?
N2B C4D C2D 173.100(1) . . ?
N3B C5D C1D 173.456(3) . . ?
N4B C6D C1D 173.135(1) . . ?
C2E C1E C6E 120.1 . . ?
C2E C1E C5E 119.314(19) . . ?
C6E C1E C5E 120.566(19) . . ?
C1E C2E C4E 120.113(1) . . ?
C1E C2E C3E 119.33(2) . . ?
C4E C2E C3E 120.55(2) . . ?
N1C C3E C2E 173.477(1) . . ?
N2C C4E C2E 173.157(3) . . ?
N3C C5E C1E 173.4 . . ?
N4C C6E C1E 173.154(3) . . ?
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
N1X N1X 0.50(8) 7_575 ?
N1X C2X 1.1365 . ?
N1X C2X 1.33(3) 7_575 ?
C2X C2X 0.93(6) 7_575 ?
C2X N1X 1.33(4) 7_575 ?
C2X C3X 1.4512 . ?
C2X C3X 1.84(3) 7_575 ?
C3X C4X 0.843(7) 7_575 ?
C3X C3X 1.37(5) 7_575 ?
C3X C4X 1.5001 . ?
C3X C2X 1.84(4) 7_575 ?
C4X C3X 0.843(7) 7_575 ?
C4X C4X 1.12(5) 7_575 ?
Fe2 C2B 2.113(3) . ?
Fe2 C2B 2.113(5) 7_575 ?
Fe2 C3B 2.115(5) 7_575 ?
Fe2 C3B 2.115(3) . ?
Fe2 C1B 2.118(3) . ?
Fe2 C1B 2.118(3) 7_575 ?
Fe2 C4B 2.119(5) 7_575 ?
Fe2 C4B 2.119(3) . ?
Fe2 C5B 2.121(5) 7_575 ?
Fe2 C5B 2.121(3) . ?
Fe1 C4A 2.097(5) 7_575 ?
Fe1 C4A 2.097(3) . ?
Fe1 C5A 2.100(5) 7_575 ?
Fe1 C5A 2.100(2) . ?
Fe1 C3A 2.102(5) 7_575 ?
Fe1 C3A 2.102(3) . ?
Fe1 C1A 2.107(3) . ?
Fe1 C1A 2.107(3) 7_575 ?
Fe1 C2A 2.107(3) . ?
Fe1 C2A 2.107(5) 7_575 ?
C1B C5B 1.4237 . ?
C1B C2B 1.4248 . ?
C1B C6B 1.5350 . ?
C2B C3B 1.4244 . ?
C2B C7B 1.5344 . ?
C3B C4B 1.4244 . ?
C3B C8B 1.5348 . ?
C4B C5B 1.4245 . ?
C4B C9B 1.5341 . ?
C5B C10B 1.5347 . ?
C1A C5A 1.4234 . ?
C1A C2A 1.4245 . ?
C1A C6A 1.5352 . ?
C2A C3A 1.4244 . ?
C2A C7A 1.5342 . ?
C3A C4A 1.4238 . ?
C3A C8A 1.5349 . ?
C4A C5A 1.4248 . ?
C4A C9A 1.5345 . ?
C5A C10A 1.5346 . ?
N1 C3C 1.121(13) . ?
N2 C4C 1.133(13) . ?
N3 C5C 1.133(16) . ?
N4 C6C 1.146(14) . ?
C1C C6C 1.408(16) . ?
C1C C5C 1.413(17) . ?
C1C C2C 1.415(16) . ?
C2C C4C 1.408(15) . ?
C2C C3C 1.450(16) . ?
N1B C3D 1.1274(4) . ?
N2B C4D 1.1352(3) . ?
N3B C5D 1.1272(4) . ?
N4B C6D 1.1354(3) . ?
C1D C2D 1.3683(3) . ?
C1D C6D 1.4432(3) . ?
C1D C5D 1.4521(5) . ?
C2D C4D 1.4433(3) . ?
C2D C3D 1.4519(5) . ?
N1C C3E 1.1271(3) . ?
N2C C4E 1.1356(3) . ?
N3C C5E 1.1275(3) . ?
N4C C6E 1.1362(3) . ?
C1E C2E 1.3680(4) . ?
C1E C6E 1.4435(4) . ?
C1E C5E 1.4524(3) . ?
C2E C4E 1.4440(4) . ?
C2E C3E 1.4520(3) . ?
