#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/97/1519790.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_1519790
loop_
_publ_author_name
'Barnes, Sarah'
'Holliman, Peter J.'
'Male, Louise'
'Hursthouse, Michael B.'
_publ_section_title
;
 C18H11ClFeN2
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              105
_journal_year                    2007
_chemical_formula_sum            'C18 H11 Cl Fe N2'
_chemical_formula_weight         346.59
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.123(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.3730(5)
_cell_length_b                   13.2476(10)
_cell_length_c                   30.324(2)
_cell_measurement_reflns_used    46549
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2957.5(4)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'PLATON/PLUTON (Spek, A. L., 1998)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
Sir2004 (Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., 
Cascarano, G., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R., 
2004)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            23330
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0264P)²+6.6858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                3460
_reflns_number_total             5192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-350.cif
_cod_data_source_block           2007src0902r
_cod_depositor_comments
;
Citation :
Barnes, Sarah and Holliman, Peter J. and Male, Louise and 
Hursthouse, Michael B. (2007) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/350)

More at:
http://ecrystals.chem.soton.ac.uk/105/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               1519790
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
C1 C 0.1488(6) 0.2266(4) 0.60944(16) 0.0200(12) Uani 1 1 d . . .
C2 C 0.1053(7) 0.2364(4) 0.56295(17) 0.0227(12) Uani 1 1 d . . .
H2 H 0.0234 0.2840 0.5495 0.027 Uiso 1 1 calc R . .
C3 C 0.2053(7) 0.1629(4) 0.54065(18) 0.0250(13) Uani 1 1 d . . .
H3 H 0.2044 0.1538 0.5096 0.030 Uiso 1 1 calc R . .
C4 C 0.3070(6) 0.1051(4) 0.5726(2) 0.0309(14) Uani 1 1 d . . .
H4 H 0.3847 0.0502 0.5666 0.037 Uiso 1 1 calc R . .
C5 C 0.2730(6) 0.1433(4) 0.61496(18) 0.0243(13) Uani 1 1 d . . .
H5 H 0.3236 0.1183 0.6423 0.029 Uiso 1 1 calc R . .
C6 C -0.2368(7) 0.0768(4) 0.57894(19) 0.0293(14) Uani 1 1 d . . .
H6 H -0.3229 0.1295 0.5741 0.035 Uiso 1 1 calc R . .
C7 C -0.1555(6) 0.0197(4) 0.54585(17) 0.0204(12) Uani 1 1 d . . .
H7 H -0.1780 0.0270 0.5149 0.024 Uiso 1 1 calc R . .
C8 C -0.0334(7) -0.0509(4) 0.56728(18) 0.0240(13) Uani 1 1 d . . .
H8 H 0.0394 -0.0989 0.5531 0.029 Uiso 1 1 calc R . .
C9 C -0.0402(7) -0.0366(4) 0.61330(18) 0.0282(13) Uani 1 1 d . . .
H9 H 0.0284 -0.0729 0.6355 0.034 Uiso 1 1 calc R . .
C10 C -0.1672(7) 0.0414(4) 0.62063(19) 0.0336(15) Uani 1 1 d . . .
H10 H -0.1999 0.0656 0.6486 0.040 Uiso 1 1 calc R . .
C11 C 0.0845(6) 0.2876(4) 0.64589(17) 0.0201(12) Uani 1 1 d . . .
C12 C 0.0630(6) 0.3942(4) 0.64390(16) 0.0210(12) Uani 1 1 d . . .
C13 C 0.0082(6) 0.4498(4) 0.67915(17) 0.0222(12) Uani 1 1 d . . .
H13 H -0.0058 0.5209 0.6767 0.027 Uiso 1 1 calc R . .
C14 C -0.0260(6) 0.4011(4) 0.71811(17) 0.0229(12) Uani 1 1 d . . .
C15 C -0.0029(7) 0.2953(4) 0.72185(17) 0.0257(13) Uani 1 1 d . . .
C16 C 0.0501(7) 0.2415(4) 0.68590(17) 0.0234(12) Uani 1 1 d . . .
H16 H 0.0636 0.1704 0.6885 0.028 Uiso 1 1 calc R . .
C17 C -0.0873(7) 0.4586(4) 0.75509(18) 0.0267(13) Uani 1 1 d . . .
C18 C -0.0369(7) 0.2439(4) 0.7628(2) 0.0294(14) Uani 1 1 d . . .
N1 N -0.1409(6) 0.5038(3) 0.78412(16) 0.0333(12) Uani 1 1 d . . .
N2 N -0.0624(7) 0.2030(4) 0.79510(17) 0.0403(13) Uani 1 1 d . . .
Cl1 Cl 0.11190(17) 0.46105(9) 0.59648(4) 0.0277(3) Uani 1 1 d . . .
Fe1 Fe 0.03810(9) 0.09460(5) 0.58329(2) 0.0199(2) Uani 1 1 d . . .
C101 C 0.6395(6) 0.5672(4) 0.60189(17) 0.0201(12) Uani 1 1 d . . .
C102 C 0.7546(6) 0.6552(4) 0.60596(17) 0.0214(12) Uani 1 1 d . . .
H102 H 0.7936 0.6878 0.6327 0.026 Uiso 1 1 calc R . .
C103 C 0.7989(6) 0.6844(4) 0.56315(18) 0.0275(13) Uani 1 1 d . . .
H103 H 0.8749 0.7395 0.5564 0.033 Uiso 1 1 calc R . .
C104 C 0.7121(7) 0.6185(4) 0.53172(18) 0.0284(13) Uani 1 1 d . . .
H104 H 0.7189 0.6216 0.5006 0.034 Uiso 1 1 calc R . .
C105 C 0.6127(7) 0.5469(4) 0.55580(17) 0.0271(13) Uani 1 1 d . . .
H105 H 0.5401 0.4940 0.5432 0.033 Uiso 1 1 calc R . .
C106 C 0.2799(7) 0.7245(4) 0.59284(19) 0.0306(14) Uani 1 1 d . . .
H106 H 0.2238 0.6903 0.6160 0.037 Uiso 1 1 calc R . .
C107 C 0.3993(7) 0.8083(4) 0.59784(19) 0.0292(14) Uani 1 1 d . . .
H107 H 0.4369 0.8406 0.6248 0.035 Uiso 1 1 calc R . .
C108 C 0.4521(7) 0.8349(4) 0.5548(2) 0.0319(14) Uani 1 1 d . . .
H108 H 0.5327 0.8879 0.5481 0.038 Uiso 1 1 calc R . .
C109 C 0.3638(8) 0.7689(5) 0.5241(2) 0.0379(15) Uani 1 1 d . . .
H109 H 0.3733 0.7700 0.4930 0.045 Uiso 1 1 calc R . .
C110 C 0.2590(7) 0.7009(4) 0.5477(2) 0.0332(15) Uani 1 1 d . . .
H110 H 0.1862 0.6479 0.5353 0.040 Uiso 1 1 calc R . .
C111 C 0.5722(6) 0.5131(4) 0.63981(17) 0.0207(12) Uani 1 1 d . . .
C112 C 0.5619(6) 0.4081(4) 0.64261(16) 0.0191(12) Uani 1 1 d . . .
C113 C 0.5151(6) 0.3592(4) 0.68045(16) 0.0218(12) Uani 1 1 d . . .
H113 H 0.5113 0.2875 0.6809 0.026 Uiso 1 1 calc R . .
C114 C 0.4737(6) 0.4121(4) 0.71761(17) 0.0221(12) Uani 1 1 d . . .
C115 C 0.4783(6) 0.5194(4) 0.71575(17) 0.0220(12) Uani 1 1 d . . .
C116 C 0.5272(6) 0.5669(4) 0.67751(17) 0.0221(12) Uani 1 1 d . . .
H116 H 0.5304 0.6385 0.6768 0.026 Uiso 1 1 calc R . .
C117 C 0.4302(7) 0.3618(4) 0.75754(19) 0.0262(13) Uani 1 1 d . . .
C118 C 0.4350(7) 0.5777(4) 0.75433(19) 0.0267(13) Uani 1 1 d . . .
N101 N 0.3969(6) 0.3186(4) 0.78919(16) 0.0370(12) Uani 1 1 d . . .
N102 N 0.4014(7) 0.6219(4) 0.78502(16) 0.0387(13) Uani 1 1 d . . .
Cl11 Cl 0.62153(17) 0.33211(10) 0.59878(5) 0.0292(3) Uani 1 1 d . . .
Fe11 Fe 0.52530(9) 0.68954(5) 0.56842(2) 0.0206(2) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C5 C1 C2 106.9(4) . .
C5 C1 C11 124.3(5) . .
C2 C1 C11 128.7(5) . .
C5 C1 Fe1 68.4(3) . .
C2 C1 Fe1 68.7(3) . .
C11 C1 Fe1 128.1(3) . .
C3 C2 C1 108.2(5) . .
C3 C2 Fe1 69.7(3) . .
C1 C2 Fe1 70.5(3) . .
C3 C2 H2 125.9 . .
C1 C2 H2 125.9 . .
Fe1 C2 H2 125.5 . .
C4 C3 C2 108.4(5) . .
C4 C3 Fe1 69.1(3) . .
C2 C3 Fe1 69.8(3) . .
C4 C3 H3 125.8 . .
C2 C3 H3 125.8 . .
Fe1 C3 H3 126.8 . .
C3 C4 C5 108.3(5) . .
C3 C4 Fe1 70.2(3) . .
C5 C4 Fe1 69.9(3) . .
C3 C4 H4 125.8 . .
C5 C4 H4 125.8 . .
Fe1 C4 H4 125.6 . .
C4 C5 C1 108.1(5) . .
C4 C5 Fe1 69.3(3) . .
C1 C5 Fe1 70.6(3) . .
C4 C5 H5 125.9 . .
C1 C5 H5 125.9 . .
Fe1 C5 H5 125.7 . .
C7 C6 C10 108.0(5) . .
C7 C6 Fe1 69.5(3) . .
C10 C6 Fe1 70.8(3) . .
C7 C6 H6 126.0 . .
C10 C6 H6 126.0 . .
Fe1 C6 H6 125.3 . .
C6 C7 C8 107.9(5) . .
C6 C7 Fe1 69.8(3) . .
C8 C7 Fe1 70.1(3) . .
C6 C7 H7 126.0 . .
C8 C7 H7 126.0 . .
Fe1 C7 H7 125.6 . .
C9 C8 C7 107.8(5) . .
C9 C8 Fe1 70.3(3) . .
C7 C8 Fe1 68.9(3) . .
C9 C8 H8 126.1 . .
C7 C8 H8 126.1 . .
Fe1 C8 H8 126.3 . .
C8 C9 C10 108.1(5) . .
C8 C9 Fe1 69.5(3) . .
C10 C9 Fe1 70.0(3) . .
C8 C9 H9 125.9 . .
C10 C9 H9 125.9 . .
Fe1 C9 H9 126.1 . .
C9 C10 C6 108.1(5) . .
C9 C10 Fe1 69.7(3) . .
C6 C10 Fe1 68.8(3) . .
C9 C10 H10 125.9 . .
C6 C10 H10 125.9 . .
Fe1 C10 H10 127.1 . .
C16 C11 C12 116.5(5) . .
C16 C11 C1 119.7(4) . .
C12 C11 C1 123.7(5) . .
C13 C12 C11 122.4(5) . .
C13 C12 Cl1 116.9(4) . .
C11 C12 Cl1 120.8(4) . .
C12 C13 C14 119.3(5) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
C13 C14 C15 120.3(5) . .
C13 C14 C17 119.8(5) . .
C15 C14 C17 120.0(5) . .
C16 C15 C14 119.2(5) . .
C16 C15 C18 120.3(5) . .
C14 C15 C18 120.5(5) . .
C15 C16 C11 122.4(5) . .
C15 C16 H16 118.8 . .
C11 C16 H16 118.8 . .
N1 C17 C14 178.2(6) . .
N2 C18 C15 179.5(6) . .
C4 Fe1 C7 127.3(2) . .
C4 Fe1 C6 166.8(2) . .
C7 Fe1 C6 40.70(19) . .
C4 Fe1 C5 40.7(2) . .
C7 Fe1 C5 165.9(2) . .
C6 Fe1 C5 152.1(2) . .
C4 Fe1 C3 40.6(2) . .
C7 Fe1 C3 107.0(2) . .
C6 Fe1 C3 129.9(2) . .
C5 Fe1 C3 68.4(2) . .
C4 Fe1 C2 68.5(2) . .
C7 Fe1 C2 117.0(2) . .
C6 Fe1 C2 110.1(2) . .
C5 Fe1 C2 68.8(2) . .
C3 Fe1 C2 40.49(19) . .
C4 Fe1 C8 105.5(2) . .
C7 Fe1 C8 40.98(19) . .
C6 Fe1 C8 68.5(2) . .
C5 Fe1 C8 127.6(2) . .
C3 Fe1 C8 115.0(2) . .
C2 Fe1 C8 148.8(2) . .
C4 Fe1 C9 115.3(2) . .
C7 Fe1 C9 68.3(2) . .
C6 Fe1 C9 68.2(2) . .
C5 Fe1 C9 108.1(2) . .
C3 Fe1 C9 147.7(2) . .
C2 Fe1 C9 170.5(2) . .
C8 Fe1 C9 40.2(2) . .
C4 Fe1 C10 149.6(3) . .
C7 Fe1 C10 68.0(2) . .
C6 Fe1 C10 40.5(2) . .
C5 Fe1 C10 118.6(2) . .
C3 Fe1 C10 169.6(2) . .
C2 Fe1 C10 132.5(2) . .
C8 Fe1 C10 67.8(2) . .
C9 Fe1 C10 40.3(2) . .
C4 Fe1 C1 68.6(2) . .
C7 Fe1 C1 151.2(2) . .
C6 Fe1 C1 119.5(2) . .
C5 Fe1 C1 40.95(19) . .
C3 Fe1 C1 68.3(2) . .
C2 Fe1 C1 40.80(19) . .
C8 Fe1 C1 167.5(2) . .
C9 Fe1 C1 131.2(2) . .
C10 Fe1 C1 111.4(2) . .
C105 C101 C102 106.6(4) . .
C105 C101 C111 130.0(5) . .
C102 C101 C111 123.4(5) . .
C105 C101 Fe11 68.6(3) . .
C102 C101 Fe11 68.3(3) . .
C111 C101 Fe11 128.5(3) . .
C103 C102 C101 107.9(5) . .
C103 C102 Fe11 69.6(3) . .
C101 C102 Fe11 70.5(3) . .
C103 C102 H102 126.1 . .
C101 C102 H102 126.1 . .
Fe11 C102 H102 125.4 . .
C102 C103 C104 109.4(5) . .
C102 C103 Fe11 69.9(3) . .
C104 C103 Fe11 70.1(3) . .
C102 C103 H103 125.3 . .
C104 C103 H103 125.3 . .
Fe11 C103 H103 126.2 . .
C103 C104 C105 106.9(5) . .
C103 C104 Fe11 69.2(3) . .
C105 C104 Fe11 69.3(3) . .
C103 C104 H104 126.5 . .
C105 C104 H104 126.5 . .
Fe11 C104 H104 126.5 . .
C104 C105 C101 109.2(5) . .
C104 C105 Fe11 69.8(3) . .
C101 C105 Fe11 70.7(3) . .
C104 C105 H105 125.4 . .
C101 C105 H105 125.4 . .
Fe11 C105 H105 125.6 . .
C110 C106 C107 108.2(5) . .
C110 C106 Fe11 69.5(3) . .
C107 C106 Fe11 70.1(3) . .
C110 C106 H106 125.9 . .
C107 C106 H106 125.9 . .
Fe11 C106 H106 126.1 . .
C106 C107 C108 107.1(5) . .
C106 C107 Fe11 69.3(3) . .
C108 C107 Fe11 68.9(3) . .
C106 C107 H107 126.4 . .
C108 C107 H107 126.4 . .
Fe11 C107 H107 126.9 . .
C109 C108 C107 108.2(5) . .
C109 C108 Fe11 69.8(3) . .
C107 C108 Fe11 70.4(3) . .
C109 C108 H108 125.9 . .
C107 C108 H108 125.9 . .
Fe11 C108 H108 125.5 . .
C110 C109 C108 107.8(5) . .
C110 C109 Fe11 69.6(3) . .
C108 C109 Fe11 69.6(3) . .
C110 C109 H109 126.1 . .
C108 C109 H109 126.1 . .
Fe11 C109 H109 126.2 . .
C106 C110 C109 108.7(5) . .
C106 C110 Fe11 70.3(3) . .
C109 C110 Fe11 70.0(3) . .
C106 C110 H110 125.7 . .
C109 C110 H110 125.7 . .
Fe11 C110 H110 125.7 . .
C112 C111 C116 116.2(5) . .
C112 C111 C101 123.9(5) . .
C116 C111 C101 119.8(5) . .
C113 C112 C111 122.4(5) . .
C113 C112 Cl11 116.6(4) . .
C111 C112 Cl11 120.8(4) . .
C114 C113 C112 121.3(5) . .
C114 C113 H113 119.4 . .
C112 C113 H113 119.4 . .
C113 C114 C115 118.0(5) . .
C113 C114 C117 121.7(5) . .
C115 C114 C117 120.3(5) . .
C116 C115 C114 119.7(5) . .
C116 C115 C118 120.8(5) . .
C114 C115 C118 119.5(5) . .
C115 C116 C111 122.4(5) . .
C115 C116 H116 118.8 . .
C111 C116 H116 118.8 . .
N101 C117 C114 177.9(6) . .
N102 C118 C115 178.8(6) . .
C103 Fe11 C110 157.4(2) . .
C103 Fe11 C108 105.6(2) . .
C110 Fe11 C108 68.1(2) . .
C103 Fe11 C109 120.8(2) . .
C110 Fe11 C109 40.5(2) . .
C108 Fe11 C109 40.6(2) . .
C103 Fe11 C102 40.5(2) . .
C110 Fe11 C102 161.2(2) . .
C108 Fe11 C102 121.8(2) . .
C109 Fe11 C102 157.0(2) . .
C103 Fe11 C105 68.2(2) . .
C110 Fe11 C105 108.7(2) . .
C108 Fe11 C105 157.1(2) . .
C109 Fe11 C105 122.2(2) . .
C102 Fe11 C105 68.7(2) . .
C103 Fe11 C104 40.7(2) . .
C110 Fe11 C104 122.2(2) . .
C108 Fe11 C104 120.2(2) . .
C109 Fe11 C104 105.3(2) . .
C102 Fe11 C104 68.8(2) . .
C105 Fe11 C104 40.8(2) . .
C103 Fe11 C106 159.6(2) . .
C110 Fe11 C106 40.2(2) . .
C108 Fe11 C106 68.2(2) . .
C109 Fe11 C106 68.0(2) . .
C102 Fe11 C106 124.9(2) . .
C105 Fe11 C106 124.9(2) . .
C104 Fe11 C106 159.4(2) . .
C103 Fe11 C107 122.2(2) . .
C110 Fe11 C107 68.0(2) . .
C108 Fe11 C107 40.8(2) . .
C109 Fe11 C107 68.3(2) . .
C102 Fe11 C107 108.0(2) . .
C105 Fe11 C107 161.0(2) . .
C104 Fe11 C107 157.1(2) . .
C106 Fe11 C107 40.5(2) . .
C103 Fe11 C101 68.5(2) . .
C110 Fe11 C101 124.8(2) . .
C108 Fe11 C101 159.6(2) . .
C109 Fe11 C101 159.3(2) . .
C102 Fe11 C101 41.18(19) . .
C105 Fe11 C101 40.64(19) . .
C104 Fe11 C101 68.8(2) . .
C106 Fe11 C101 110.2(2) . .
C107 Fe11 C101 124.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.437(7) .
C1 C2 1.435(7) .
C1 C11 1.468(7) .
C1 Fe1 2.069(5) .
C2 C3 1.416(7) .
C2 Fe1 2.046(5) .
C2 H2 0.9500 .
C3 C4 1.416(7) .
C3 Fe1 2.045(5) .
C3 H3 0.9500 .
C4 C5 1.417(7) .
C4 Fe1 2.031(5) .
C4 H4 0.9500 .
C5 Fe1 2.039(5) .
C5 H5 0.9500 .
C6 C7 1.416(7) .
C6 C10 1.418(8) .
C6 Fe1 2.038(5) .
C6 H6 0.9500 .
C7 C8 1.429(7) .
C7 Fe1 2.033(5) .
C7 H7 0.9500 .
C8 C9 1.412(7) .
C8 Fe1 2.050(5) .
C8 H8 0.9500 .
C9 C10 1.420(8) .
C9 Fe1 2.059(5) .
C9 H9 0.9500 .
C10 Fe1 2.064(5) .
C10 H10 0.9500 .
C11 C16 1.393(7) .
C11 C12 1.423(7) .
C12 C13 1.376(7) .
C12 Cl1 1.743(5) .
C13 C14 1.381(7) .
C13 H13 0.9500 .
C14 C15 1.415(7) .
C14 C17 1.448(7) .
C15 C16 1.377(7) .
C15 C18 1.452(8) .
C16 H16 0.9500 .
C17 N1 1.152(6) .
C18 N2 1.143(7) .
C101 C105 1.426(7) .
C101 C102 1.444(7) .
C101 C111 1.465(7) .
C101 Fe11 2.067(5) .
C102 C103 1.409(7) .
C102 Fe11 2.037(5) .
C102 H102 0.9500 .
C103 C104 1.419(7) .
C103 Fe11 2.033(5) .
C103 H103 0.9500 .
C104 C105 1.424(7) .
C104 Fe11 2.046(5) .
C104 H104 0.9500 .
C105 Fe11 2.039(5) .
C105 H105 0.9500 .
C106 C110 1.403(7) .
C106 C107 1.420(7) .
C106 Fe11 2.045(5) .
C106 H106 0.9500 .
C107 C108 1.425(7) .
C107 Fe11 2.056(5) .
C107 H107 0.9500 .
C108 C109 1.413(8) .
C108 Fe11 2.036(5) .
C108 H108 0.9500 .
C109 C110 1.408(8) .
C109 Fe11 2.039(6) .
C109 H109 0.9500 .
C110 Fe11 2.034(5) .
C110 H110 0.9500 .
C111 C112 1.395(7) .
C111 C116 1.402(7) .
C112 C113 1.378(7) .
C112 Cl11 1.743(5) .
C113 C114 1.375(7) .
C113 H113 0.9500 .
C114 C115 1.423(7) .
C114 C117 1.434(7) .
C115 C116 1.384(7) .
C115 C118 1.452(7) .
C116 H116 0.9500 .
C117 N101 1.155(6) .
C118 N102 1.138(6) .
