#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/02/4070290.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_4070290
loop_
_publ_author_name
'Rosen, Evelyn L.'
'Varnado, C. Daniel'
'Tennyson, Andrew G.'
'Khramov, Dimitri M.'
'Kamplain, Justin W.'
'Sung, Daphne H.'
'Cresswell, Philip T.'
'Lynch, Vincent M.'
'Bielawski, Christopher W.'
_publ_section_title
;
 Redox-Active N-Heterocyclic Carbenes: Design, Synthesis, and Evaluation
 of Their Electronic Properties
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6695
_journal_paper_doi               10.1021/om900698x
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety
'C17 H12 N2, 2 C5 H5, 2 Fe, W, 5 C O, 1/2 C2 H3 N, 1/2 C H2 Cl2'
_chemical_formula_sum            'C33.5 H24.5 Cl Fe2 N2.5 O5 W'
_chemical_formula_weight         873.06
_chemical_name_common            2e
_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                 116.980(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.9724(8)
_cell_length_b                   19.8550(6)
_cell_length_c                   13.1075(5)
_cell_measurement_reflns_used    7141
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     6255.6(4)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13896
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    4.715
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.440
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0282P)²+3.8734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                6164
_reflns_number_total             7356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900698x_si_002.cif
_cod_data_source_block           benzfcw
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C33.50 H24.50 Cl Fe2 N2.50 O5 W'
_cod_database_code               4070290
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
W1 W 0.794592(6) 0.5000 0.231802(13) 0.02137(5) Uani 1 2 d S
Fe1 Fe 0.874176(16) 0.299894(19) 0.05108(3) 0.02230(9) Uani 1 1 d .
O1A O 0.69899(10) 0.59968(14) 0.0701(2) 0.0647(8) Uani 1 1 d .
C1A C 0.73657(13) 0.56614(17) 0.1266(3) 0.0387(8) Uani 1 1 d .
O2A O 0.73524(13) 0.5000 0.3898(3) 0.0477(9) Uani 1 2 d S
C2A C 0.75520(17) 0.5000 0.3275(4) 0.0330(10) Uani 1 2 d S
O3A O 0.86008(12) 0.61844(14) 0.4019(2) 0.0622(8) Uani 1 1 d .
C3A C 0.83974(14) 0.57541(17) 0.3385(3) 0.0372(8) Uani 1 1 d .
N1 N 0.88983(9) 0.44545(10) 0.15908(18) 0.0190(5) Uani 1 1 d .
C1 C 0.85930(15) 0.5000 0.1630(3) 0.0196(8) Uani 1 2 d S
C2 C 0.94088(11) 0.46492(13) 0.1655(2) 0.0214(6) Uani 1 1 d .
C3 C 0.98708(11) 0.42819(14) 0.1756(2) 0.0263(6) Uani 1 1 d .
H3A H 0.9871 0.3803 0.1753 0.032 Uiso 1 1 calc R
C4 C 1.03257(11) 0.46444(14) 0.1859(2) 0.0299(7) Uani 1 1 d .
H4A H 1.0648 0.4411 0.1932 0.036 Uiso 1 1 calc R
C5 C 0.87352(11) 0.37668(13) 0.1556(2) 0.0198(5) Uani 1 1 d .
C6 C 0.81890(11) 0.35083(14) 0.0877(2) 0.0237(6) Uani 1 1 d .
H6A H 0.7877 0.3752 0.0337 0.028 Uiso 1 1 calc R
C7 C 0.82014(12) 0.28131(14) 0.1165(2) 0.0276(6) Uani 1 1 d .
H7A H 0.7893 0.2513 0.0860 0.033 Uiso 1 1 calc R
C8 C 0.87495(12) 0.26449(14) 0.1982(2) 0.0261(6) Uani 1 1 d .
H8A H 0.8873 0.2212 0.2307 0.031 Uiso 1 1 calc R
C9 C 0.90814(11) 0.32318(13) 0.2230(2) 0.0223(6) Uani 1 1 d .
H9A H 0.9466 0.3264 0.2751 0.027 Uiso 1 1 calc R
C10 C 0.84414(14) 0.24715(17) -0.0996(3) 0.0400(8) Uani 1 1 d .
H10A H 0.8104 0.2224 -0.1332 0.048 Uiso 1 1 calc R
C11 C 0.89604(15) 0.22172(16) -0.0223(3) 0.0403(8) Uani 1 1 d .
H11A H 0.9037 0.1768 0.0053 0.048 Uiso 1 1 calc R
C12 C 0.93543(13) 0.27526(17) 0.0077(3) 0.0370(8) Uani 1 1 d .
H12A H 0.9740 0.2725 0.0592 0.044 Uiso 1 1 calc R
C13 C 0.90660(14) 0.33365(16) -0.0534(2) 0.0350(7) Uani 1 1 d .
H13A H 0.9224 0.3768 -0.0505 0.042 Uiso 1 1 calc R
C14 C 0.85031(15) 0.31576(17) -0.1192(3) 0.0410(8) Uani 1 1 d .
H14A H 0.8214 0.3450 -0.1683 0.049 Uiso 1 1 calc R
W2 W 0.740737(6) 0.5000 0.688603(12) 0.01887(5) Uani 1 2 d S
Fe2 Fe 0.605438(16) 0.292774(19) 0.42623(3) 0.02132(9) Uani 1 1 d .
O1C O 0.79957(9) 0.60895(11) 0.6015(2) 0.0431(6) Uani 1 1 d .
C2C C 0.81355(17) 0.5000 0.8271(3) 0.0264(9) Uani 1 2 d S
C1C C 0.77559(11) 0.57118(14) 0.6271(2) 0.0266(6) Uani 1 1 d .
O2C O 0.85751(13) 0.5000 0.9043(3) 0.0390(7) Uani 1 2 d S
O3C O 0.70703(9) 0.39310(12) 0.82642(17) 0.0435(6) Uani 1 1 d .
C3C C 0.71636(12) 0.43024(15) 0.7703(2) 0.0297(7) Uani 1 1 d .
N1B N 0.64494(9) 0.44566(11) 0.43839(17) 0.0193(5) Uani 1 1 d .
C1B C 0.66526(15) 0.5000 0.5101(3) 0.0187(8) Uani 1 2 d S
C2B C 0.61821(11) 0.46493(13) 0.3233(2) 0.0226(6) Uani 1 1 d .
C3B C 0.59802(12) 0.42856(15) 0.2220(2) 0.0285(6) Uani 1 1 d .
H3BA H 0.5987 0.3807 0.2222 0.034 Uiso 1 1 calc R
C4B C 0.57691(13) 0.46456(15) 0.1206(2) 0.0348(7) Uani 1 1 d .
H4BA H 0.5622 0.4410 0.0498 0.042 Uiso 1 1 calc R
C5B C 0.65477(10) 0.37719(13) 0.4769(2) 0.0200(5) Uani 1 1 d .
C6B C 0.64504(11) 0.35132(13) 0.5675(2) 0.0228(6) Uani 1 1 d .
H6BA H 0.6274 0.3744 0.6058 0.027 Uiso 1 1 calc R
C7B C 0.66640(12) 0.28500(14) 0.5902(2) 0.0274(6) Uani 1 1 d .
H7BA H 0.6666 0.2559 0.6479 0.033 Uiso 1 1 calc R
C8B C 0.68758(11) 0.26950(14) 0.5113(2) 0.0275(6) Uani 1 1 d .
H8BA H 0.7038 0.2279 0.5066 0.033 Uiso 1 1 calc R
C9B C 0.68031(11) 0.32664(13) 0.4408(2) 0.0233(6) Uani 1 1 d .
H9BA H 0.6906 0.3303 0.3807 0.028 Uiso 1 1 calc R
C10B C 0.56999(13) 0.20404(16) 0.3510(3) 0.0395(8) Uani 1 1 d .
H10B H 0.5891 0.1627 0.3583 0.047 Uiso 1 1 calc R
C11B C 0.55943(13) 0.25435(16) 0.2659(3) 0.0364(7) Uani 1 1 d .
H11B H 0.5703 0.2525 0.2064 0.044 Uiso 1 1 calc R
C12B C 0.52979(11) 0.30778(17) 0.2855(2) 0.0329(7) Uani 1 1 d .
H12B H 0.5173 0.3479 0.2418 0.039 Uiso 1 1 calc R
C13B C 0.52222(12) 0.29009(15) 0.3827(3) 0.0315(7) Uani 1 1 d .
H13B H 0.5037 0.3165 0.4153 0.038 Uiso 1 1 calc R
C14B C 0.54691(13) 0.22669(16) 0.4225(3) 0.0376(8) Uani 1 1 d .
H14B H 0.5479 0.2032 0.4865 0.045 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'
O O 0.0106 0.0060 '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'
W W -0.8490 6.8722 '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'
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
C2A W1 C1A 87.73(12) . 6_565
C2A W1 C1A 87.73(12) . .
C1A W1 C1A 80.7(2) 6_565 .
C2A W1 C3A 83.69(11) . .
C1A W1 C3A 168.67(12) 6_565 .
C1A W1 C3A 91.58(14) . .
C2A W1 C3A 83.69(11) . 6_565
C1A W1 C3A 91.58(14) 6_565 6_565
C1A W1 C3A 168.67(12) . 6_565
C3A W1 C3A 94.82(19) . 6_565
C2A W1 C1 166.05(15) . .
C1A W1 C1 102.83(11) 6_565 .
C1A W1 C1 102.83(11) . .
C3A W1 C1 86.88(10) . .
C3A W1 C1 86.88(10) 6_565 .
C6 Fe1 C7 41.12(11) . .
C6 Fe1 C12 164.03(12) . .
C7 Fe1 C12 154.49(13) . .
C6 Fe1 C8 69.06(11) . .
C7 Fe1 C8 40.68(11) . .
C12 Fe1 C8 121.24(12) . .
C6 Fe1 C13 125.34(12) . .
C7 Fe1 C13 161.66(12) . .
C12 Fe1 C13 40.83(12) . .
C8 Fe1 C13 157.05(12) . .
C6 Fe1 C14 106.24(12) . .
C7 Fe1 C14 123.85(13) . .
C12 Fe1 C14 68.05(13) . .
C8 Fe1 C14 160.94(13) . .
C13 Fe1 C14 40.31(13) . .
C6 Fe1 C11 152.47(13) . .
C7 Fe1 C11 118.36(12) . .
C12 Fe1 C11 40.87(13) . .
C8 Fe1 C11 107.49(12) . .
C13 Fe1 C11 68.40(12) . .
C14 Fe1 C11 67.66(13) . .
C6 Fe1 C10 118.06(12) . .
C7 Fe1 C10 105.55(13) . .
C12 Fe1 C10 67.94(13) . .
C8 Fe1 C10 124.31(13) . .
C13 Fe1 C10 67.93(13) . .
C14 Fe1 C10 40.27(13) . .
C11 Fe1 C10 39.89(13) . .
C6 Fe1 C5 40.87(10) . .
C7 Fe1 C5 68.19(11) . .
C12 Fe1 C5 128.17(12) . .
C8 Fe1 C5 68.01(10) . .
C13 Fe1 C5 109.84(11) . .
C14 Fe1 C5 121.27(12) . .
C11 Fe1 C5 165.11(13) . .
C10 Fe1 C5 154.44(12) . .
C6 Fe1 C9 68.91(11) . .
C7 Fe1 C9 68.15(11) . .
C12 Fe1 C9 110.14(12) . .
C8 Fe1 C9 40.29(11) . .
C13 Fe1 C9 123.06(12) . .
C14 Fe1 C9 156.97(12) . .
C11 Fe1 C9 127.07(12) . .
C10 Fe1 C9 162.22(12) . .
C5 Fe1 C9 40.50(10) . .
O1A C1A W1 171.6(3) . .
O2A C2A W1 175.7(4) . .
O3A C3A W1 171.9(3) . .
C1 N1 C2 111.8(2) . .
C1 N1 C5 124.9(2) . .
C2 N1 C5 123.2(2) . .
N1 C1 N1 103.9(3) 6_565 .
N1 C1 W1 126.04(15) 6_565 .
N1 C1 W1 126.04(15) . .
C2 C2 N1 106.08(14) 6_565 .
C2 C2 C3 121.45(15) 6_565 .
N1 C2 C3 132.4(2) . .
C4 C3 C2 117.0(3) . .
C4 C3 H3A 121.5 . .
C2 C3 H3A 121.5 . .
C3 C4 C4 121.57(16) . 6_565
C3 C4 H4A 119.2 . .
C4 C4 H4A 119.2 6_565 .
C9 C5 C6 108.6(2) . .
C9 C5 N1 125.9(2) . .
C6 C5 N1 125.4(2) . .
C9 C5 Fe1 70.05(15) . .
C6 C5 Fe1 68.65(15) . .
N1 C5 Fe1 129.36(17) . .
C5 C6 C7 106.8(2) . .
C5 C6 Fe1 70.48(14) . .
C7 C6 Fe1 69.48(15) . .
C5 C6 H6A 126.6 . .
C7 C6 H6A 126.6 . .
Fe1 C6 H6A 125.0 . .
C8 C7 C6 108.6(2) . .
C8 C7 Fe1 70.08(15) . .
C6 C7 Fe1 69.40(15) . .
C8 C7 H7A 125.7 . .
C6 C7 H7A 125.7 . .
Fe1 C7 H7A 126.4 . .
C9 C8 C7 108.3(2) . .
C9 C8 Fe1 70.62(15) . .
C7 C8 Fe1 69.24(15) . .
C9 C8 H8A 125.8 . .
C7 C8 H8A 125.8 . .
Fe1 C8 H8A 125.9 . .
C8 C9 C5 107.6(2) . .
C8 C9 Fe1 69.10(15) . .
C5 C9 Fe1 69.46(15) . .
C8 C9 H9A 126.2 . .
C5 C9 H9A 126.2 . .
Fe1 C9 H9A 126.8 . .
C11 C10 C14 108.6(3) . .
C11 C10 Fe1 70.03(18) . .
C14 C10 Fe1 69.76(17) . .
C11 C10 H10A 125.7 . .
C14 C10 H10A 125.7 . .
Fe1 C10 H10A 126.1 . .
C10 C11 C12 107.8(3) . .
C10 C11 Fe1 70.09(18) . .
C12 C11 Fe1 69.08(17) . .
C10 C11 H11A 126.1 . .
C12 C11 H11A 126.1 . .
Fe1 C11 H11A 126.3 . .
C13 C12 C11 107.7(3) . .
C13 C12 Fe1 69.90(16) . .
C11 C12 Fe1 70.05(17) . .
C13 C12 H12A 126.2 . .
C11 C12 H12A 126.2 . .
Fe1 C12 H12A 125.5 . .
C14 C13 C12 107.5(3) . .
C14 C13 Fe1 69.95(17) . .
C12 C13 Fe1 69.26(16) . .
C14 C13 H13A 126.3 . .
C12 C13 H13A 126.3 . .
Fe1 C13 H13A 126.1 . .
C13 C14 C10 108.4(3) . .
C13 C14 Fe1 69.75(17) . .
C10 C14 Fe1 69.97(17) . .
C13 C14 H14A 125.8 . .
C10 C14 H14A 125.8 . .
Fe1 C14 H14A 126.1 . .
C2C W2 C3C 86.57(11) . 6_565
C2C W2 C3C 86.57(11) . .
C3C W2 C3C 85.84(17) 6_565 .
C2C W2 C1C 85.40(11) . .
C3C W2 C1C 93.04(12) 6_565 .
C3C W2 C1C 171.94(11) . .
C2C W2 C1C 85.40(11) . 6_565
C3C W2 C1C 171.94(11) 6_565 6_565
C3C W2 C1C 93.04(12) . 6_565
C1C W2 C1C 86.96(15) . 6_565
C2C W2 C1B 169.87(14) . .
C3C W2 C1B 100.79(10) 6_565 .
C3C W2 C1B 100.79(10) . .
C1C W2 C1B 87.26(10) . .
C1C W2 C1B 87.26(10) 6_565 .
C8B Fe2 C6B 68.80(11) . .
C8B Fe2 C10B 102.99(12) . .
C6B Fe2 C10B 151.03(13) . .
C8B Fe2 C7B 40.99(11) . .
C6B Fe2 C7B 40.70(11) . .
C10B Fe2 C7B 115.05(13) . .
C8B Fe2 C14B 120.49(12) . .
C6B Fe2 C14B 118.15(12) . .
C10B Fe2 C14B 40.64(13) . .
C7B Fe2 C14B 102.87(12) . .
C8B Fe2 C11B 118.82(12) . .
C6B Fe2 C11B 167.00(12) . .
C10B Fe2 C11B 40.97(13) . .
C7B Fe2 C11B 151.76(12) . .
C14B Fe2 C11B 68.42(13) . .
C8B Fe2 C13B 158.54(12) . .
C6B Fe2 C13B 108.95(11) . .
C10B Fe2 C13B 68.17(13) . .
C7B Fe2 C13B 123.36(12) . .
C14B Fe2 C13B 40.33(12) . .
C11B Fe2 C13B 68.09(12) . .
C8B Fe2 C9B 40.66(11) . .
C6B Fe2 C9B 68.87(10) . .
C10B Fe2 C9B 123.72(12) . .
C7B Fe2 C9B 68.71(11) . .
C14B Fe2 C9B 158.79(12) . .
C11B Fe2 C9B 109.32(12) . .
C13B Fe2 C9B 160.16(12) . .
C8B Fe2 C5B 67.85(11) . .
C6B Fe2 C5B 40.79(10) . .
C10B Fe2 C5B 163.10(12) . .
C7B Fe2 C5B 68.04(11) . .
C14B Fe2 C5B 156.22(12) . .
C11B Fe2 C5B 129.74(12) . .
C13B Fe2 C5B 125.31(11) . .
C9B Fe2 C5B 40.28(10) . .
C8B Fe2 C12B 156.30(12) . .
C6B Fe2 C12B 129.15(12) . .
C10B Fe2 C12B 68.54(13) . .
C7B Fe2 C12B 162.70(12) . .
C14B Fe2 C12B 68.24(13) . .
C11B Fe2 C12B 40.52(12) . .
C13B Fe2 C12B 40.52(11) . .
C9B Fe2 C12B 124.69(11) . .
C5B Fe2 C12B 113.88(12) . .
O2C C2C W2 176.3(3) . .
O1C C1C W2 173.5(2) . .
O3C C3C W2 173.1(2) . .
C1B N1B C2B 112.0(2) . .
C1B N1B C5B 123.6(2) . .
C2B N1B C5B 124.2(2) . .
N1B C1B N1B 103.8(3) . 6_565
N1B C1B W2 126.22(16) . .
N1B C1B W2 126.22(16) 6_565 .
C3B C2B C2B 121.35(16) . 6_565
C3B C2B N1B 132.6(2) . .
C2B C2B N1B 105.89(14) 6_565 .
C4B C3B C2B 117.5(3) . .
C4B C3B H3BA 121.2 . .
C2B C3B H3BA 121.2 . .
C3B C4B C4B 121.10(17) . 6_565
C3B C4B H4BA 119.4 . .
C4B C4B H4BA 119.4 6_565 .
C9B C5B C6B 108.9(2) . .
C9B C5B N1B 126.6(2) . .
C6B C5B N1B 124.2(2) . .
C9B C5B Fe2 69.83(15) . .
C6B C5B Fe2 68.76(14) . .
N1B C5B Fe2 132.19(18) . .
C7B C6B C5B 107.4(2) . .
C7B C6B Fe2 69.76(15) . .
C5B C6B Fe2 70.45(15) . .
C7B C6B H6BA 126.3 . .
C5B C6B H6BA 126.3 . .
Fe2 C6B H6BA 125.1 . .
C6B C7B C8B 108.0(2) . .
C6B C7B Fe2 69.54(15) . .
C8B C7B Fe2 69.37(16) . .
C6B C7B H7BA 126.0 . .
C8B C7B H7BA 126.0 . .
Fe2 C7B H7BA 126.6 . .
C9B C8B C7B 108.5(2) . .
C9B C8B Fe2 70.52(16) . .
C7B C8B Fe2 69.64(16) . .
C9B C8B H8BA 125.8 . .
C7B C8B H8BA 125.8 . .
Fe2 C8B H8BA 125.7 . .
C5B C9B C8B 107.1(2) . .
C5B C9B Fe2 69.89(14) . .
C8B C9B Fe2 68.82(15) . .
C5B C9B H9BA 126.4 . .
C8B C9B H9BA 126.4 . .
Fe2 C9B H9BA 126.4 . .
C14B C10B C11B 107.7(3) . .
C14B C10B Fe2 69.78(17) . .
C11B C10B Fe2 69.86(17) . .
C14B C10B H10B 126.2 . .
C11B C10B H10B 126.2 . .
Fe2 C10B H10B 125.8 . .
C12B C11B C10B 108.1(3) . .
C12B C11B Fe2 70.36(16) . .
C10B C11B Fe2 69.17(17) . .
C12B C11B H11B 126.0 . .
C10B C11B H11B 126.0 . .
Fe2 C11B H11B 126.1 . .
C11B C12B C13B 107.4(3) . .
C11B C12B Fe2 69.12(17) . .
C13B C12B Fe2 69.43(16) . .
C11B C12B H12B 126.3 . .
C13B C12B H12B 126.3 . .
Fe2 C12B H12B 126.7 . .
C14B C13B C12B 108.4(3) . .
C14B C13B Fe2 69.28(17) . .
C12B C13B Fe2 70.05(16) . .
C14B C13B H13B 125.8 . .
C12B C13B H13B 125.8 . .
Fe2 C13B H13B 126.4 . .
C13B C14B C10B 108.4(3) . .
C13B C14B Fe2 70.39(17) . .
C10B C14B Fe2 69.58(17) . .
C13B C14B H14B 125.8 . .
C10B C14B H14B 125.8 . .
Fe2 C14B H14B 125.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C2A 1.978(4) .
W1 C1A 2.029(3) 6_565
W1 C1A 2.029(3) .
W1 C3A 2.034(3) .
W1 C3A 2.034(3) 6_565
W1 C1 2.299(4) .
Fe1 C6 2.031(3) .
Fe1 C7 2.032(3) .
Fe1 C12 2.036(3) .
Fe1 C8 2.043(3) .
Fe1 C13 2.044(3) .
Fe1 C14 2.047(3) .
Fe1 C11 2.049(3) .
Fe1 C10 2.049(3) .
Fe1 C5 2.056(3) .
Fe1 C9 2.063(3) .
O1A C1A 1.157(4) .
O2A C2A 1.164(5) .
O3A C3A 1.143(4) .
N1 C1 1.376(3) .
N1 C2 1.396(3) .
N1 C5 1.429(3) .
C1 N1 1.376(3) 6_565
C2 C2 1.393(5) 6_565
C2 C3 1.397(4) .
C3 C4 1.375(4) .
C3 H3A 0.9500 .
C4 C4 1.412(6) 6_565
C4 H4A 0.9500 .
C5 C9 1.426(4) .
C5 C6 1.427(4) .
C6 C7 1.427(4) .
C6 H6A 0.9500 .
C7 C8 1.417(4) .
C7 H7A 0.9500 .
C8 C9 1.414(4) .
C8 H8A 0.9500 .
C9 H9A 0.9500 .
C10 C11 1.398(5) .
C10 C14 1.410(5) .
C10 H10A 0.9500 .
C11 C12 1.426(5) .
C11 H11A 0.9500 .
C12 C13 1.423(4) .
C12 H12A 0.9500 .
C13 C14 1.409(5) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
W2 C2C 1.980(4) .
W2 C3C 2.034(3) 6_565
W2 C3C 2.034(3) .
W2 C1C 2.054(3) .
W2 C1C 2.054(3) 6_565
W2 C1B 2.302(4) .
Fe2 C8B 2.031(3) .
Fe2 C6B 2.032(3) .
Fe2 C10B 2.034(3) .
Fe2 C7B 2.034(3) .
Fe2 C14B 2.036(3) .
Fe2 C11B 2.043(3) .
Fe2 C13B 2.051(3) .
Fe2 C9B 2.053(3) .
Fe2 C5B 2.054(3) .
Fe2 C12B 2.059(3) .
O1C C1C 1.136(3) .
C2C O2C 1.158(5) .
O3C C3C 1.147(3) .
N1B C1B 1.371(3) .
N1B C2B 1.398(3) .
N1B C5B 1.432(3) .
C1B N1B 1.371(3) 6_565
C2B C3B 1.388(4) .
C2B C2B 1.393(5) 6_565
C3B C4B 1.384(4) .
C3B H3BA 0.9500 .
C4B C4B 1.407(6) 6_565
C4B H4BA 0.9500 .
C5B C9B 1.414(4) .
C5B C6B 1.424(4) .
C6B C7B 1.414(4) .
C6B H6BA 0.9500 .
C7B C8B 1.423(4) .
C7B H7BA 0.9500 .
C8B C9B 1.419(4) .
C8B H8BA 0.9500 .
C9B H9BA 0.9500 .
C10B C14B 1.413(4) .
C10B C11B 1.427(5) .
C10B H10B 0.9500 .
C11B C12B 1.420(4) .
C11B H11B 0.9500 .
C12B C13B 1.423(4) .
C12B H12B 0.9500 .
C13B C14B 1.409(4) .
C13B H13B 0.9500 .
C14B H14B 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 N1 C1 N1 6.5(4) . 6_565
C5 N1 C1 N1 -176.93(16) . 6_565
C2 N1 C1 W1 -151.8(2) . .
C5 N1 C1 W1 24.7(4) . .
C2A W1 C1 N1 -76.8(3) . 6_565
C1A W1 C1 N1 144.7(3) 6_565 6_565
C1A W1 C1 N1 61.6(3) . 6_565
C3A W1 C1 N1 -29.3(3) . 6_565
C3A W1 C1 N1 -124.3(3) 6_565 6_565
C2A W1 C1 N1 76.8(3) . .
C1A W1 C1 N1 -61.6(3) 6_565 .
C1A W1 C1 N1 -144.7(3) . .
C3A W1 C1 N1 124.3(3) . .
C3A W1 C1 N1 29.3(3) 6_565 .
C1 N1 C2 C2 -4.2(2) . 6_565
C5 N1 C2 C2 179.21(19) . 6_565
C1 N1 C2 C3 173.0(3) . .
C5 N1 C2 C3 -3.6(4) . .
C2 C2 C3 C4 0.2(3) 6_565 .
N1 C2 C3 C4 -176.6(3) . .
C2 C3 C4 C4 -0.2(3) . 6_565
C1 N1 C5 C9 -134.2(3) . .
C2 N1 C5 C9 42.0(4) . .
C1 N1 C5 C6 42.7(4) . .
C2 N1 C5 C6 -141.2(3) . .
C1 N1 C5 Fe1 133.0(3) . .
C2 N1 C5 Fe1 -50.9(3) . .
C6 Fe1 C5 C9 120.4(2) . .
C7 Fe1 C5 C9 81.45(16) . .
C12 Fe1 C5 C9 -75.76(19) . .
C8 Fe1 C5 C9 37.45(15) . .
C13 Fe1 C5 C9 -118.07(16) . .
C14 Fe1 C5 C9 -161.23(17) . .
C11 Fe1 C5 C9 -37.6(5) . .
C10 Fe1 C5 C9 161.8(3) . .
C7 Fe1 C5 C6 -38.97(16) . .
C12 Fe1 C5 C6 163.82(17) . .
C8 Fe1 C5 C6 -82.97(17) . .
C13 Fe1 C5 C6 121.51(17) . .
C14 Fe1 C5 C6 78.3(2) . .
C11 Fe1 C5 C6 -158.0(4) . .
C10 Fe1 C5 C6 41.4(3) . .
C9 Fe1 C5 C6 -120.4(2) . .
C6 Fe1 C5 N1 -118.9(3) . .
C7 Fe1 C5 N1 -157.9(3) . .
C12 Fe1 C5 N1 44.9(3) . .
C8 Fe1 C5 N1 158.1(3) . .
C13 Fe1 C5 N1 2.6(3) . .
C14 Fe1 C5 N1 -40.6(3) . .
C11 Fe1 C5 N1 83.0(5) . .
C10 Fe1 C5 N1 -77.5(4) . .
C9 Fe1 C5 N1 120.6(3) . .
C9 C5 C6 C7 1.5(3) . .
N1 C5 C6 C7 -175.8(2) . .
Fe1 C5 C6 C7 60.29(18) . .
C9 C5 C6 Fe1 -58.79(18) . .
N1 C5 C6 Fe1 123.9(2) . .
C7 Fe1 C6 C5 117.4(2) . .
C12 Fe1 C6 C5 -52.7(5) . .
C8 Fe1 C6 C5 80.18(16) . .
C13 Fe1 C6 C5 -79.42(19) . .
C14 Fe1 C6 C5 -119.32(17) . .
C11 Fe1 C6 C5 168.0(2) . .
C10 Fe1 C6 C5 -161.14(16) . .
C9 Fe1 C6 C5 36.89(15) . .
C12 Fe1 C6 C7 -170.2(4) . .
C8 Fe1 C6 C7 -37.23(17) . .
C13 Fe1 C6 C7 163.17(18) . .
C14 Fe1 C6 C7 123.27(18) . .
C11 Fe1 C6 C7 50.6(3) . .
C10 Fe1 C6 C7 81.5(2) . .
C5 Fe1 C6 C7 -117.4(2) . .
C9 Fe1 C6 C7 -80.52(17) . .
C5 C6 C7 C8 -1.6(3) . .
Fe1 C6 C7 C8 59.29(19) . .
C5 C6 C7 Fe1 -60.93(17) . .
C6 Fe1 C7 C8 -119.9(2) . .
C12 Fe1 C7 C8 53.8(3) . .
C13 Fe1 C7 C8 -168.6(3) . .
C14 Fe1 C7 C8 164.93(17) . .
C11 Fe1 C7 C8 84.0(2) . .
C10 Fe1 C7 C8 125.02(18) . .
C5 Fe1 C7 C8 -81.18(17) . .
C9 Fe1 C7 C8 -37.41(16) . .
C12 Fe1 C7 C6 173.7(3) . .
C8 Fe1 C7 C6 119.9(2) . .
C13 Fe1 C7 C6 -48.7(4) . .
C14 Fe1 C7 C6 -75.2(2) . .
C11 Fe1 C7 C6 -156.05(17) . .
C10 Fe1 C7 C6 -115.07(18) . .
C5 Fe1 C7 C6 38.73(16) . .
C9 Fe1 C7 C6 82.51(17) . .
C6 C7 C8 C9 1.2(3) . .
Fe1 C7 C8 C9 60.05(18) . .
C6 C7 C8 Fe1 -58.87(19) . .
C6 Fe1 C8 C9 -81.70(17) . .
C7 Fe1 C8 C9 -119.3(2) . .
C12 Fe1 C8 C9 84.67(19) . .
C13 Fe1 C8 C9 51.5(4) . .
C14 Fe1 C8 C9 -160.7(3) . .
C11 Fe1 C8 C9 127.27(17) . .
C10 Fe1 C8 C9 167.91(17) . .
C5 Fe1 C8 C9 -37.64(15) . .
C6 Fe1 C8 C7 37.62(16) . .
C12 Fe1 C8 C7 -156.01(18) . .
C13 Fe1 C8 C7 170.8(3) . .
C14 Fe1 C8 C7 -41.4(4) . .
C11 Fe1 C8 C7 -113.41(19) . .
C10 Fe1 C8 C7 -72.8(2) . .
C5 Fe1 C8 C7 81.67(17) . .
C9 Fe1 C8 C7 119.3(2) . .
C7 C8 C9 C5 -0.2(3) . .
Fe1 C8 C9 C5 58.96(17) . .
C7 C8 C9 Fe1 -59.19(18) . .
C6 C5 C9 C8 -0.8(3) . .
N1 C5 C9 C8 176.5(2) . .
Fe1 C5 C9 C8 -58.73(18) . .
C6 C5 C9 Fe1 57.94(18) . .
N1 C5 C9 Fe1 -124.8(2) . .
C6 Fe1 C9 C8 82.10(17) . .
C7 Fe1 C9 C8 37.76(16) . .
C12 Fe1 C9 C8 -114.94(18) . .
C13 Fe1 C9 C8 -158.65(17) . .
C14 Fe1 C9 C8 164.0(3) . .
C11 Fe1 C9 C8 -72.0(2) . .
C10 Fe1 C9 C8 -34.5(4) . .
C5 Fe1 C9 C8 119.3(2) . .
C6 Fe1 C9 C5 -37.21(15) . .
C7 Fe1 C9 C5 -81.55(16) . .
C12 Fe1 C9 C5 125.74(17) . .
C8 Fe1 C9 C5 -119.3(2) . .
C13 Fe1 C9 C5 82.03(18) . .
C14 Fe1 C9 C5 44.7(4) . .
C11 Fe1 C9 C5 168.66(16) . .
C10 Fe1 C9 C5 -153.8(4) . .
C6 Fe1 C10 C11 -158.30(18) . .
C7 Fe1 C10 C11 -115.8(2) . .
C12 Fe1 C10 C11 38.06(19) . .
C8 Fe1 C10 C11 -75.6(2) . .
C13 Fe1 C10 C11 82.3(2) . .
C14 Fe1 C10 C11 119.7(3) . .
C5 Fe1 C10 C11 172.3(2) . .
C9 Fe1 C10 C11 -49.2(5) . .
C6 Fe1 C10 C14 82.0(2) . .
C7 Fe1 C10 C14 124.5(2) . .
C12 Fe1 C10 C14 -81.6(2) . .
C8 Fe1 C10 C14 164.73(19) . .
C13 Fe1 C10 C14 -37.4(2) . .
C11 Fe1 C10 C14 -119.7(3) . .
C5 Fe1 C10 C14 52.6(4) . .
C9 Fe1 C10 C14 -168.9(3) . .
C14 C10 C11 C12 0.4(3) . .
Fe1 C10 C11 C12 -59.0(2) . .
C14 C10 C11 Fe1 59.3(2) . .
C6 Fe1 C11 C10 44.9(3) . .
C7 Fe1 C11 C10 80.2(2) . .
C12 Fe1 C11 C10 -119.2(3) . .
C8 Fe1 C11 C10 123.0(2) . .
C13 Fe1 C11 C10 -81.0(2) . .
C14 Fe1 C11 C10 -37.4(2) . .
C5 Fe1 C11 C10 -167.1(4) . .
C9 Fe1 C11 C10 163.15(18) . .
C6 Fe1 C11 C12 164.1(2) . .
C7 Fe1 C11 C12 -160.66(18) . .
C8 Fe1 C11 C12 -117.83(19) . .
C13 Fe1 C11 C12 38.18(18) . .
C14 Fe1 C11 C12 81.8(2) . .
C10 Fe1 C11 C12 119.2(3) . .
C5 Fe1 C11 C12 -47.9(5) . .
C9 Fe1 C11 C12 -77.7(2) . .
C10 C11 C12 C13 -0.5(3) . .
Fe1 C11 C12 C13 -60.05(19) . .
C10 C11 C12 Fe1 59.6(2) . .
C6 Fe1 C12 C13 -34.1(5) . .
C7 Fe1 C12 C13 161.1(3) . .
C8 Fe1 C12 C13 -160.95(17) . .
C14 Fe1 C12 C13 37.71(19) . .
C11 Fe1 C12 C13 118.5(3) . .
C10 Fe1 C12 C13 81.3(2) . .
C5 Fe1 C12 C13 -75.6(2) . .
C9 Fe1 C12 C13 -117.66(18) . .
C6 Fe1 C12 C11 -152.5(4) . .
C7 Fe1 C12 C11 42.6(4) . .
C8 Fe1 C12 C11 80.6(2) . .
C13 Fe1 C12 C11 -118.5(3) . .
C14 Fe1 C12 C11 -80.8(2) . .
C10 Fe1 C12 C11 -37.17(19) . .
C5 Fe1 C12 C11 165.97(18) . .
C9 Fe1 C12 C11 123.87(19) . .
C11 C12 C13 C14 0.4(3) . .
Fe1 C12 C13 C14 -59.75(19) . .
C11 C12 C13 Fe1 60.1(2) . .
C6 Fe1 C13 C14 -72.2(2) . .
C7 Fe1 C13 C14 -34.9(5) . .
C12 Fe1 C13 C14 118.7(3) . .
C8 Fe1 C13 C14 164.4(3) . .
C11 Fe1 C13 C14 80.5(2) . .
C10 Fe1 C13 C14 37.37(19) . .
C5 Fe1 C13 C14 -115.33(19) . .
C9 Fe1 C13 C14 -158.46(18) . .
C6 Fe1 C13 C12 169.11(18) . .
C7 Fe1 C13 C12 -153.6(3) . .
C8 Fe1 C13 C12 45.7(4) . .
C14 Fe1 C13 C12 -118.7(3) . .
C11 Fe1 C13 C12 -38.2(2) . .
C10 Fe1 C13 C12 -81.3(2) . .
C5 Fe1 C13 C12 125.97(19) . .
C9 Fe1 C13 C12 82.8(2) . .
C12 C13 C14 C10 -0.2(3) . .
Fe1 C13 C14 C10 -59.5(2) . .
C12 C13 C14 Fe1 59.32(19) . .
C11 C10 C14 C13 -0.1(3) . .
Fe1 C10 C14 C13 59.4(2) . .
C11 C10 C14 Fe1 -59.5(2) . .
C6 Fe1 C14 C13 126.01(18) . .
C7 Fe1 C14 C13 167.47(17) . .
C12 Fe1 C14 C13 -38.19(19) . .
C8 Fe1 C14 C13 -161.3(3) . .
C11 Fe1 C14 C13 -82.5(2) . .
C10 Fe1 C14 C13 -119.5(3) . .
C5 Fe1 C14 C13 84.1(2) . .
C9 Fe1 C14 C13 51.9(4) . .
C6 Fe1 C14 C10 -114.5(2) . .
C7 Fe1 C14 C10 -73.0(2) . .
C12 Fe1 C14 C10 81.3(2) . .
C8 Fe1 C14 C10 -41.8(5) . .
C13 Fe1 C14 C10 119.5(3) . .
C11 Fe1 C14 C10 37.0(2) . .
C5 Fe1 C14 C10 -156.34(18) . .
C9 Fe1 C14 C10 171.4(3) . .
C2B N1B C1B N1B 6.9(4) . 6_565
C5B N1B C1B N1B -178.62(16) . 6_565
C2B N1B C1B W2 -152.1(2) . .
C5B N1B C1B W2 22.4(4) . .
C2C W2 C1B N1B 77.2(3) . .
C3C W2 C1B N1B -146.7(3) 6_565 .
C3C W2 C1B N1B -58.9(3) . .
C1C W2 C1B N1B 120.8(3) . .
C1C W2 C1B N1B 33.7(3) 6_565 .
C2C W2 C1B N1B -77.2(3) . 6_565
C3C W2 C1B N1B 58.9(3) 6_565 6_565
C3C W2 C1B N1B 146.7(3) . 6_565
C1C W2 C1B N1B -33.7(3) . 6_565
C1C W2 C1B N1B -120.8(3) 6_565 6_565
C1B N1B C2B C3B 170.5(3) . .
C5B N1B C2B C3B -3.9(4) . .
C1B N1B C2B C2B -4.4(2) . 6_565
C5B N1B C2B C2B -178.85(19) . 6_565
C2B C2B C3B C4B -1.1(3) 6_565 .
N1B C2B C3B C4B -175.4(3) . .
C2B C3B C4B C4B 1.1(3) . 6_565
C1B N1B C5B C9B -121.9(3) . .
C2B N1B C5B C9B 51.8(4) . .
C1B N1B C5B C6B 51.3(4) . .
C2B N1B C5B C6B -134.9(3) . .
C1B N1B C5B Fe2 142.7(2) . .
C2B N1B C5B Fe2 -43.5(4) . .
C8B Fe2 C5B C9B 38.16(16) . .
C6B Fe2 C5B C9B 120.9(2) . .
C10B Fe2 C5B C9B -21.5(5) . .
C7B Fe2 C5B C9B 82.55(17) . .
C14B Fe2 C5B C9B 153.9(3) . .
C11B Fe2 C5B C9B -71.6(2) . .
C13B Fe2 C5B C9B -161.28(16) . .
C12B Fe2 C5B C9B -116.13(16) . .
C8B Fe2 C5B C6B -82.77(17) . .
C10B Fe2 C5B C6B -142.4(4) . .
C7B Fe2 C5B C6B -38.37(16) . .
C14B Fe2 C5B C6B 33.0(4) . .
C11B Fe2 C5B C6B 167.46(17) . .
C13B Fe2 C5B C6B 77.79(19) . .
C9B Fe2 C5B C6B -120.9(2) . .
C12B Fe2 C5B C6B 122.95(16) . .
C8B Fe2 C5B N1B 159.8(3) . .
C6B Fe2 C5B N1B -117.4(3) . .
C10B Fe2 C5B N1B 100.1(5) . .
C7B Fe2 C5B N1B -155.8(3) . .
C14B Fe2 C5B N1B -84.4(4) . .
C11B Fe2 C5B N1B 50.0(3) . .
C13B Fe2 C5B N1B -39.6(3) . .
C9B Fe2 C5B N1B 121.6(3) . .
C12B Fe2 C5B N1B 5.5(3) . .
C9B C5B C6B C7B 1.9(3) . .
N1B C5B C6B C7B -172.4(2) . .
Fe2 C5B C6B C7B 60.25(18) . .
C9B C5B C6B Fe2 -58.36(18) . .
N1B C5B C6B Fe2 127.4(2) . .
C8B Fe2 C6B C7B -37.76(16) . .
C10B Fe2 C6B C7B 40.5(3) . .
C14B Fe2 C6B C7B 76.4(2) . .
C11B Fe2 C6B C7B -165.9(5) . .
C13B Fe2 C6B C7B 119.50(17) . .
C9B Fe2 C6B C7B -81.51(17) . .
C5B Fe2 C6B C7B -118.0(2) . .
C12B Fe2 C6B C7B 160.31(17) . .
C8B Fe2 C6B C5B 80.24(17) . .
C10B Fe2 C6B C5B 158.5(2) . .
C7B Fe2 C6B C5B 118.0(2) . .
C14B Fe2 C6B C5B -165.58(16) . .
C11B Fe2 C6B C5B -47.9(6) . .
C13B Fe2 C6B C5B -122.50(16) . .
C9B Fe2 C6B C5B 36.49(15) . .
C12B Fe2 C6B C5B -81.69(19) . .
C5B C6B C7B C8B -1.8(3) . .
Fe2 C6B C7B C8B 58.91(19) . .
C5B C6B C7B Fe2 -60.70(18) . .
C8B Fe2 C7B C6B 119.5(2) . .
C10B Fe2 C7B C6B -159.67(17) . .
C14B Fe2 C7B C6B -118.46(17) . .
C11B Fe2 C7B C6B 173.4(2) . .
C13B Fe2 C7B C6B -80.26(19) . .
C9B Fe2 C7B C6B 81.94(17) . .
C5B Fe2 C7B C6B 38.46(15) . .
C12B Fe2 C7B C6B -61.5(4) . .
C6B Fe2 C7B C8B -119.5(2) . .
C10B Fe2 C7B C8B 80.83(19) . .
C14B Fe2 C7B C8B 122.04(17) . .
C11B Fe2 C7B C8B 53.9(3) . .
C13B Fe2 C7B C8B 160.24(16) . .
C9B Fe2 C7B C8B -37.56(16) . .
C5B Fe2 C7B C8B -81.04(17) . .
C12B Fe2 C7B C8B 179.0(4) . .
C6B C7B C8B C9B 1.0(3) . .
Fe2 C7B C8B C9B 60.05(19) . .
C6B C7B C8B Fe2 -59.02(19) . .
C6B Fe2 C8B C9B -81.85(16) . .
C10B Fe2 C8B C9B 127.27(17) . .
C7B Fe2 C8B C9B -119.4(2) . .
C14B Fe2 C8B C9B 167.12(17) . .
C11B Fe2 C8B C9B 86.51(19) . .
C13B Fe2 C8B C9B -169.9(3) . .
C5B Fe2 C8B C9B -37.81(15) . .
C12B Fe2 C8B C9B 61.4(3) . .
C6B Fe2 C8B C7B 37.50(15) . .
C10B Fe2 C8B C7B -113.38(18) . .
C14B Fe2 C8B C7B -73.53(19) . .
C11B Fe2 C8B C7B -154.14(17) . .
C13B Fe2 C8B C7B -50.5(4) . .
C9B Fe2 C8B C7B 119.4(2) . .
C5B Fe2 C8B C7B 81.54(17) . .
C12B Fe2 C8B C7B -179.3(3) . .
C6B C5B C9B C8B -1.3(3) . .
N1B C5B C9B C8B 172.8(2) . .
Fe2 C5B C9B C8B -58.96(18) . .
C6B C5B C9B Fe2 57.71(18) . .
N1B C5B C9B Fe2 -128.2(3) . .
C7B C8B C9B C5B 0.1(3) . .
Fe2 C8B C9B C5B 59.64(18) . .
C7B C8B C9B Fe2 -59.51(19) . .
C8B Fe2 C9B C5B -118.6(2) . .
C6B Fe2 C9B C5B -36.93(15) . .
C10B Fe2 C9B C5B 172.64(17) . .
C7B Fe2 C9B C5B -80.73(16) . .
C14B Fe2 C9B C5B -150.7(3) . .
C11B Fe2 C9B C5B 129.35(17) . .
C13B Fe2 C9B C5B 50.5(4) . .
C12B Fe2 C9B C5B 86.83(19) . .
C6B Fe2 C9B C8B 81.65(17) . .
C10B Fe2 C9B C8B -68.8(2) . .
C7B Fe2 C9B C8B 37.85(16) . .
C14B Fe2 C9B C8B -32.1(4) . .
C11B Fe2 C9B C8B -112.07(18) . .
C13B Fe2 C9B C8B 169.1(3) . .
C5B Fe2 C9B C8B 118.6(2) . .
C12B Fe2 C9B C8B -154.59(17) . .
C8B Fe2 C10B C14B 122.05(19) . .
C6B Fe2 C10B C14B 52.5(3) . .
C7B Fe2 C10B C14B 80.4(2) . .
C11B Fe2 C10B C14B -118.7(3) . .
C13B Fe2 C10B C14B -37.42(18) . .
C9B Fe2 C10B C14B 160.61(18) . .
C5B Fe2 C10B C14B 177.2(4) . .
C12B Fe2 C10B C14B -81.2(2) . .
C8B Fe2 C10B C11B -119.26(19) . .
C6B Fe2 C10B C11B 171.2(2) . .
C7B Fe2 C10B C11B -160.91(18) . .
C14B Fe2 C10B C11B 118.7(3) . .
C13B Fe2 C10B C11B 81.3(2) . .
C9B Fe2 C10B C11B -80.7(2) . .
C5B Fe2 C10B C11B -64.1(5) . .
C12B Fe2 C10B C11B 37.53(17) . .
C14B C10B C11B C12B -0.1(3) . .
Fe2 C10B C11B C12B -59.8(2) . .
C14B C10B C11B Fe2 59.8(2) . .
C8B Fe2 C11B C12B -164.77(17) . .
C6B Fe2 C11B C12B -41.5(6) . .
C10B Fe2 C11B C12B 119.2(3) . .
C7B Fe2 C11B C12B 158.0(2) . .
C14B Fe2 C11B C12B 81.33(19) . .
C13B Fe2 C11B C12B 37.76(18) . .
C9B Fe2 C11B C12B -121.20(18) . .
C5B Fe2 C11B C12B -80.6(2) . .
C8B Fe2 C11B C10B 76.0(2) . .
C6B Fe2 C11B C10B -160.8(5) . .
C7B Fe2 C11B C10B 38.8(3) . .
C14B Fe2 C11B C10B -37.91(19) . .
C13B Fe2 C11B C10B -81.5(2) . .
C9B Fe2 C11B C10B 119.56(19) . .
C5B Fe2 C11B C10B 160.12(18) . .
C12B Fe2 C11B C10B -119.2(3) . .
C10B C11B C12B C13B 0.0(3) . .
Fe2 C11B C12B C13B -59.1(2) . .
C10B C11B C12B Fe2 59.1(2) . .
C8B Fe2 C12B C11B 34.9(4) . .
C6B Fe2 C12B C11B 168.91(18) . .
C10B Fe2 C12B C11B -37.94(19) . .
C7B Fe2 C12B C11B -143.4(4) . .
C14B Fe2 C12B C11B -81.8(2) . .
C13B Fe2 C12B C11B -119.0(3) . .
C9B Fe2 C12B C11B 79.0(2) . .
C5B Fe2 C12B C11B 123.92(19) . .
C8B Fe2 C12B C13B 153.9(3) . .
C6B Fe2 C12B C13B -72.1(2) . .
C10B Fe2 C12B C13B 81.1(2) . .
C7B Fe2 C12B C13B -24.4(5) . .
C14B Fe2 C12B C13B 37.21(18) . .
C11B Fe2 C12B C13B 119.0(3) . .
C9B Fe2 C12B C13B -161.97(17) . .
C5B Fe2 C12B C13B -117.06(18) . .
C11B C12B C13B C14B 0.1(3) . .
Fe2 C12B C13B C14B -58.8(2) . .
C11B C12B C13B Fe2 58.90(19) . .
C8B Fe2 C13B C14B -31.4(4) . .
C6B Fe2 C13B C14B -111.49(19) . .
C10B Fe2 C13B C14B 37.71(19) . .
C7B Fe2 C13B C14B -68.7(2) . .
C11B Fe2 C13B C14B 82.0(2) . .
C9B Fe2 C13B C14B 168.4(3) . .
C5B Fe2 C13B C14B -153.96(18) . .
C12B Fe2 C13B C14B 119.8(3) . .
C8B Fe2 C13B C12B -151.2(3) . .
C6B Fe2 C13B C12B 128.73(18) . .
C10B Fe2 C13B C12B -82.1(2) . .
C7B Fe2 C13B C12B 171.54(18) . .
C14B Fe2 C13B C12B -119.8(3) . .
C11B Fe2 C13B C12B -37.76(19) . .
C9B Fe2 C13B C12B 48.6(4) . .
C5B Fe2 C13B C12B 86.3(2) . .
C12B C13B C14B C10B -0.1(3) . .
Fe2 C13B C14B C10B -59.4(2) . .
C12B C13B C14B Fe2 59.3(2) . .
C11B C10B C14B C13B 0.1(3) . .
Fe2 C10B C14B C13B 59.9(2) . .
C11B C10B C14B Fe2 -59.8(2) . .
C8B Fe2 C14B C13B 167.23(17) . .
C6B Fe2 C14B C13B 86.5(2) . .
C10B Fe2 C14B C13B -119.3(3) . .
C7B Fe2 C14B C13B 127.05(18) . .
C11B Fe2 C14B C13B -81.14(19) . .
C9B Fe2 C14B C13B -169.1(3) . .
C5B Fe2 C14B C13B 62.7(4) . .
C12B Fe2 C14B C13B -37.39(18) . .
C8B Fe2 C14B C10B -73.4(2) . .
C6B Fe2 C14B C10B -154.16(19) . .
C7B Fe2 C14B C10B -113.6(2) . .
C11B Fe2 C14B C10B 38.21(19) . .
C13B Fe2 C14B C10B 119.3(3) . .
C9B Fe2 C14B C10B -49.7(4) . .
C5B Fe2 C14B C10B -178.0(3) . .
C12B Fe2 C14B C10B 82.0(2) . .
