#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:06:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179362 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/59/4325962.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_4325962
loop_
_publ_author_name
'Michael Nippe'
'Eckhard Bill'
'John F. Berry'
_publ_contact_author_address
;Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI  53706
USA
;
_publ_contact_author_email       berry@chem.wisc.edu
_publ_contact_author_name        'John F. Berry'
_publ_contact_author_phone       809-608-262-7534
_publ_section_title
;
 Group 6 Complexes with Iron and Zinc Heterometals: Understanding the
 Structural, Spectroscopic, and Electrochemical Properties of a Complete
 Series of M M...M' Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7650
_journal_page_last               7661
_journal_paper_doi               10.1021/ic2011315
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C40 H32 Cl2 Fe N12 W2, 2(C H2 Cl2) '
_chemical_formula_sum            'C42 H36 Cl6 Fe N12 W2'
_chemical_formula_weight         1345.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.8230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9738(17)
_cell_length_b                   16.1435(14)
_cell_length_c                   15.9095(14)
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2672
_cell_measurement_theta_min      2.4763
_cell_volume                     4491.6(7)
_computing_cell_refinement       'SAINT Ver. 6.22  (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.30° ω 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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37821
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    5.833
_exptl_absorpt_correction_T_max  0.277
_exptl_absorpt_correction_T_min  0.067
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.659
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         5559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0179
_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)+(0.0259P)²+11.4293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0488
_reflns_number_gt                5228
_reflns_number_total             5559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2011315_si_002_3.cif
_cod_data_source_block           berry44
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4325962
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
Fe1 Fe 0.5000 0.06105(3) 0.7500 0.01370(9) Uani 1 2 d S
W1 W 0.5000 0.365672(7) 0.7500 0.01120(4) Uani 1 2 d S
W2 W 0.5000 0.229441(7) 0.7500 0.01043(4) Uani 1 2 d S
Cl1 Cl 0.5000 -0.08361(5) 0.7500 0.02467(17) Uani 1 2 d S
Cl1S Cl 0.11621(5) 0.14356(4) 1.00048(5) 0.03775(16) Uani 1 1 d .
Cl2 Cl 0.5000 0.53190(5) 0.7500 0.01820(14) Uani 1 2 d S
Cl2S Cl 0.15815(6) 0.23276(8) 0.86694(8) 0.0683(3) Uani 1 1 d .
N1 N 0.43149(10) 0.08717(11) 0.83112(12) 0.0149(3) Uani 1 1 d .
N2 N 0.40101(11) 0.22285(12) 0.77957(13) 0.0139(3) Uani 1 1 d .
N3 N 0.38739(11) 0.36576(11) 0.75605(12) 0.0135(4) Uani 1 1 d .
N4 N 0.39435(10) 0.08886(11) 0.63368(12) 0.0145(3) Uani 1 1 d .
N6 N 0.43187(11) 0.22065(12) 0.60993(13) 0.0141(4) Uani 1 1 d .
N7 N 0.44882(10) 0.36294(11) 0.60040(13) 0.0133(4) Uani 1 1 d .
C1 C 0.43035(13) 0.02383(14) 0.88625(15) 0.0184(4) Uani 1 1 d .
H1A H 0.4577 -0.0252 0.8852 0.022 Uiso 1 1 calc R
C1S C 0.08343(16) 0.20416(17) 0.9000(2) 0.0296(6) Uani 1 1 d .
H1SA H 0.0448 0.1723 0.8501 0.035 Uiso 1 1 calc R
H1SB H 0.0584 0.2547 0.9103 0.035 Uiso 1 1 calc R
C2 C 0.39178(14) 0.02640(15) 0.94379(16) 0.0213(5) Uani 1 1 d .
H2A H 0.3917 -0.0198 0.9807 0.026 Uiso 1 1 calc R
C3 C 0.35297(14) 0.09884(15) 0.94615(16) 0.0217(5) Uani 1 1 d .
H3A H 0.3263 0.1032 0.9857 0.026 Uiso 1 1 calc R
C4 C 0.35339(13) 0.16411(15) 0.89094(16) 0.0187(4) Uani 1 1 d .
H4A H 0.3271 0.2138 0.8925 0.022 Uiso 1 1 calc R
C5 C 0.39267(12) 0.15754(14) 0.83207(14) 0.0140(4) Uani 1 1 d .
C6 C 0.35406(13) 0.29163(13) 0.76304(15) 0.0138(4) Uani 1 1 d .
C7 C 0.27587(14) 0.28860(15) 0.74835(17) 0.0183(4) Uani 1 1 d .
H7A H 0.2519 0.2365 0.7460 0.022 Uiso 1 1 calc R
C8 C 0.23409(13) 0.36011(15) 0.73745(16) 0.0207(5) Uani 1 1 d .
H8A H 0.1817 0.3581 0.7289 0.025 Uiso 1 1 calc R
C9 C 0.27007(13) 0.43598(15) 0.73915(16) 0.0199(4) Uani 1 1 d .
H9A H 0.2435 0.4866 0.7356 0.024 Uiso 1 1 calc R
C10 C 0.34449(13) 0.43602(14) 0.74607(15) 0.0168(4) Uani 1 1 d .
H10A H 0.3675 0.4878 0.7438 0.020 Uiso 1 1 calc R
C11 C 0.33978(13) 0.03025(14) 0.61822(15) 0.0178(4) Uani 1 1 d .
H11A H 0.3516 -0.0171 0.6567 0.021 Uiso 1 1 calc R
C12 C 0.26801(13) 0.03556(15) 0.54968(16) 0.0198(4) Uani 1 1 d .
H12A H 0.2309 -0.0065 0.5415 0.024 Uiso 1 1 calc R
C13 C 0.25158(12) 0.10462(15) 0.49274(15) 0.0190(4) Uani 1 1 d .
H13A H 0.2031 0.1097 0.4439 0.023 Uiso 1 1 calc R
C14 C 0.30616(12) 0.16557(14) 0.50778(15) 0.0164(4) Uani 1 1 d .
H14A H 0.2954 0.2126 0.4689 0.020 Uiso 1 1 calc R
C15 C 0.37770(12) 0.15804(14) 0.58064(14) 0.0140(4) Uani 1 1 d .
C16 C 0.42768(12) 0.28871(13) 0.55529(15) 0.0134(4) Uani 1 1 d .
C17 C 0.40789(13) 0.28330(15) 0.46051(16) 0.0172(4) Uani 1 1 d .
H17A H 0.3980 0.2308 0.4313 0.021 Uiso 1 1 calc R
C18 C 0.40290(13) 0.35413(15) 0.40995(15) 0.0192(4) Uani 1 1 d .
H18A H 0.3891 0.3511 0.3459 0.023 Uiso 1 1 calc R
C19 C 0.41861(13) 0.43023(15) 0.45487(15) 0.0185(4) Uani 1 1 d .
H19A H 0.4131 0.4803 0.4215 0.022 Uiso 1 1 calc R
C20 C 0.44227(12) 0.43186(14) 0.54833(15) 0.0153(4) Uani 1 1 d .
H20A H 0.4547 0.4840 0.5783 0.018 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'
W W -0.8490 6.8722 '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'
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
N4 Fe1 N4 156.27(10) 2_656 .
N4 Fe1 N1 84.29(7) 2_656 2_656
N4 Fe1 N1 91.18(7) . 2_656
N4 Fe1 N1 91.18(7) 2_656 .
N4 Fe1 N1 84.29(7) . .
N1 Fe1 N1 157.89(10) 2_656 .
N4 Fe1 Cl1 101.87(5) 2_656 .
N4 Fe1 Cl1 101.87(5) . .
N1 Fe1 Cl1 101.06(5) 2_656 .
N1 Fe1 Cl1 101.06(5) . .
N4 Fe1 W2 78.13(5) 2_656 .
N4 Fe1 W2 78.13(5) . .
N1 Fe1 W2 78.94(5) 2_656 .
N1 Fe1 W2 78.94(5) . .
Cl1 Fe1 W2 180.0 . .
N3 W1 N3 179.92(9) 2_656 .
N3 W1 N7 91.09(7) 2_656 2_656
N3 W1 N7 88.91(7) . 2_656
N3 W1 N7 88.91(7) 2_656 .
N3 W1 N7 91.09(7) . .
N7 W1 N7 177.69(9) 2_656 .
N3 W1 W2 90.04(5) 2_656 .
N3 W1 W2 90.04(5) . .
N7 W1 W2 88.85(5) 2_656 .
N7 W1 W2 88.85(5) . .
N3 W1 Cl2 89.96(5) 2_656 .
N3 W1 Cl2 89.96(5) . .
N7 W1 Cl2 91.15(5) 2_656 .
N7 W1 Cl2 91.15(5) . .
W2 W1 Cl2 180.0 . .
N6 W2 N6 172.26(10) . 2_656
N6 W2 N2 89.70(7) . 2_656
N6 W2 N2 89.91(7) 2_656 2_656
N6 W2 N2 89.91(7) . .
N6 W2 N2 89.70(7) 2_656 .
N2 W2 N2 174.21(10) 2_656 .
N6 W2 W1 93.87(5) . .
N6 W2 W1 93.87(5) 2_656 .
N2 W2 W1 92.89(5) 2_656 .
N2 W2 W1 92.89(5) . .
N6 W2 Fe1 86.13(5) . .
N6 W2 Fe1 86.13(5) 2_656 .
N2 W2 Fe1 87.11(5) 2_656 .
N2 W2 Fe1 87.11(5) . .
W1 W2 Fe1 180.0 . .
C1 N1 C5 118.70(18) . .
C1 N1 Fe1 113.41(14) . .
C5 N1 Fe1 127.88(14) . .
C6 N2 C5 120.49(19) . .
C6 N2 W2 118.73(15) . .
C5 N2 W2 119.39(14) . .
C10 N3 C6 117.3(2) . .
C10 N3 W1 123.05(15) . .
C6 N3 W1 119.49(14) . .
C11 N4 C15 118.94(19) . .
C11 N4 Fe1 113.37(15) . .
C15 N4 Fe1 127.61(14) . .
C16 N6 C15 120.86(19) . .
C16 N6 W2 118.29(15) . .
C15 N6 W2 118.43(14) . .
C20 N7 C16 117.06(19) . .
C20 N7 W1 122.68(14) . .
C16 N7 W1 120.04(14) . .
N1 C1 C2 123.7(2) . .
N1 C1 H1A 118.2 . .
C2 C1 H1A 118.2 . .
Cl2S C1S Cl1S 112.01(16) . .
Cl2S C1S H1SA 109.2 . .
Cl1S C1S H1SA 109.2 . .
Cl2S C1S H1SB 109.2 . .
Cl1S C1S H1SB 109.2 . .
H1SA C1S H1SB 107.9 . .
C1 C2 C3 117.9(2) . .
C1 C2 H2A 121.1 . .
C3 C2 H2A 121.1 . .
C4 C3 C2 119.6(2) . .
C4 C3 H3A 120.2 . .
C2 C3 H3A 120.2 . .
C3 C4 C5 120.2(2) . .
C3 C4 H4A 119.9 . .
C5 C4 H4A 119.9 . .
N1 C5 N2 116.03(18) . .
N1 C5 C4 120.0(2) . .
N2 C5 C4 123.7(2) . .
N3 C6 N2 115.5(2) . .
N3 C6 C7 120.2(2) . .
N2 C6 C7 124.2(2) . .
C8 C7 C6 120.7(2) . .
C8 C7 H7A 119.6 . .
C6 C7 H7A 119.6 . .
C7 C8 C9 118.7(2) . .
C7 C8 H8A 120.6 . .
C9 C8 H8A 120.6 . .
C10 C9 C8 118.8(2) . .
C10 C9 H9A 120.6 . .
C8 C9 H9A 120.6 . .
N3 C10 C9 123.8(2) . .
N3 C10 H10A 118.1 . .
C9 C10 H10A 118.1 . .
N4 C11 C12 123.5(2) . .
N4 C11 H11A 118.2 . .
C12 C11 H11A 118.2 . .
C11 C12 C13 117.9(2) . .
C11 C12 H12A 121.1 . .
C13 C12 H12A 121.1 . .
C14 C13 C12 119.6(2) . .
C14 C13 H13A 120.2 . .
C12 C13 H13A 120.2 . .
C13 C14 C15 120.0(2) . .
C13 C14 H14A 120.0 . .
C15 C14 H14A 120.0 . .
N4 C15 N6 115.22(19) . .
N4 C15 C14 120.0(2) . .
N6 C15 C14 124.5(2) . .
N7 C16 N6 115.48(19) . .
N7 C16 C17 121.1(2) . .
N6 C16 C17 123.4(2) . .
C18 C17 C16 120.2(2) . .
C18 C17 H17A 119.9 . .
C16 C17 H17A 119.9 . .
C17 C18 C19 118.6(2) . .
C17 C18 H18A 120.7 . .
C19 C18 H18A 120.7 . .
C20 C19 C18 119.1(2) . .
C20 C19 H19A 120.5 . .
C18 C19 H19A 120.5 . .
N7 C20 C19 123.7(2) . .
N7 C20 H20A 118.1 . .
C19 C20 H20A 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N4 2.1833(19) 2_656
Fe1 N4 2.1833(18) .
Fe1 N1 2.1988(18) 2_656
Fe1 N1 2.1988(18) .
Fe1 Cl1 2.3353(9) .
Fe1 W2 2.7184(5) .
W1 N3 2.1758(19) 2_656
W1 N3 2.1758(19) .
W1 N7 2.1947(19) 2_656
W1 N7 2.1947(19) .
W1 W2 2.1992(2) .
W1 Cl2 2.6835(8) .
W2 N6 2.1029(19) .
W2 N6 2.1029(19) 2_656
W2 N2 2.1086(19) 2_656
W2 N2 2.1086(19) .
Cl1S C1S 1.769(3) .
Cl2S C1S 1.754(3) .
N1 C1 1.353(3) .
N1 C5 1.357(3) .
N2 C6 1.383(3) .
N2 C5 1.392(3) .
N3 C10 1.369(3) .
N3 C6 1.378(3) .
N4 C11 1.353(3) .
N4 C15 1.361(3) .
N6 C16 1.384(3) .
N6 C15 1.387(3) .
N7 C20 1.364(3) .
N7 C16 1.374(3) .
C1 C2 1.377(3) .
C1 H1A 0.9500 .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2 C3 1.390(3) .
C2 H2A 0.9500 .
C3 C4 1.374(3) .
C3 H3A 0.9500 .
C4 C5 1.409(3) .
C4 H4A 0.9500 .
C6 C7 1.410(3) .
C7 C8 1.373(3) .
C7 H7A 0.9500 .
C8 C9 1.397(3) .
C8 H8A 0.9500 .
C9 C10 1.373(3) .
C9 H9A 0.9500 .
C10 H10A 0.9500 .
C11 C12 1.378(3) .
C11 H11A 0.9500 .
C12 C13 1.393(3) .
C12 H12A 0.9500 .
C13 C14 1.380(3) .
C13 H13A 0.9500 .
C14 C15 1.407(3) .
C14 H14A 0.9500 .
C16 C17 1.408(3) .
C17 C18 1.380(3) .
C17 H17A 0.9500 .
C18 C19 1.394(3) .
C18 H18A 0.9500 .
C19 C20 1.377(3) .
C19 H19A 0.9500 .
C20 H20A 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
N3 W1 W2 N6 -99.44(7) 2_656 .
N3 W1 W2 N6 80.56(7) . .
N7 W1 W2 N6 169.47(7) 2_656 .
N7 W1 W2 N6 -10.53(7) . .
Cl2 W1 W2 N6 78(100) . .
N3 W1 W2 N6 80.56(7) 2_656 2_656
N3 W1 W2 N6 -99.44(7) . 2_656
N7 W1 W2 N6 -10.53(7) 2_656 2_656
N7 W1 W2 N6 169.47(7) . 2_656
Cl2 W1 W2 N6 -102(100) . 2_656
N3 W1 W2 N2 -9.55(7) 2_656 2_656
N3 W1 W2 N2 170.45(7) . 2_656
N7 W1 W2 N2 -100.63(7) 2_656 2_656
N7 W1 W2 N2 79.37(7) . 2_656
Cl2 W1 W2 N2 168(100) . 2_656
N3 W1 W2 N2 170.45(7) 2_656 .
N3 W1 W2 N2 -9.55(7) . .
N7 W1 W2 N2 79.37(7) 2_656 .
N7 W1 W2 N2 -100.63(7) . .
Cl2 W1 W2 N2 -12(100) . .
N3 W1 W2 Fe1 2(100) 2_656 .
N3 W1 W2 Fe1 -178(100) . .
N7 W1 W2 Fe1 -89(100) 2_656 .
N7 W1 W2 Fe1 91(100) . .
Cl2 W1 W2 Fe1 0(6) . .
N4 Fe1 W2 N6 154.75(7) 2_656 .
N4 Fe1 W2 N6 -25.25(7) . .
N1 Fe1 W2 N6 68.33(7) 2_656 .
N1 Fe1 W2 N6 -111.67(7) . .
Cl1 Fe1 W2 N6 -78(100) . .
N4 Fe1 W2 N6 -25.25(7) 2_656 2_656
N4 Fe1 W2 N6 154.75(7) . 2_656
N1 Fe1 W2 N6 -111.67(7) 2_656 2_656
N1 Fe1 W2 N6 68.33(7) . 2_656
Cl1 Fe1 W2 N6 102(100) . 2_656
N4 Fe1 W2 N2 64.85(7) 2_656 2_656
N4 Fe1 W2 N2 -115.15(7) . 2_656
N1 Fe1 W2 N2 -21.57(7) 2_656 2_656
N1 Fe1 W2 N2 158.43(7) . 2_656
Cl1 Fe1 W2 N2 -168(100) . 2_656
N4 Fe1 W2 N2 -115.15(7) 2_656 .
N4 Fe1 W2 N2 64.85(7) . .
N1 Fe1 W2 N2 158.43(7) 2_656 .
N1 Fe1 W2 N2 -21.57(7) . .
Cl1 Fe1 W2 N2 12(100) . .
N4 Fe1 W2 W1 53(100) 2_656 .
N4 Fe1 W2 W1 -127(100) . .
N1 Fe1 W2 W1 -33(100) 2_656 .
N1 Fe1 W2 W1 147(100) . .
Cl1 Fe1 W2 W1 0(5) . .
N4 Fe1 N1 C1 -79.83(16) 2_656 .
N4 Fe1 N1 C1 123.52(16) . .
N1 Fe1 N1 C1 -157.50(16) 2_656 .
Cl1 Fe1 N1 C1 22.50(16) . .
W2 Fe1 N1 C1 -157.50(16) . .
N4 Fe1 N1 C5 99.45(18) 2_656 .
N4 Fe1 N1 C5 -57.20(18) . .
N1 Fe1 N1 C5 21.78(17) 2_656 .
Cl1 Fe1 N1 C5 -158.22(17) . .
W2 Fe1 N1 C5 21.78(17) . .
N6 W2 N2 C6 -74.64(17) . .
N6 W2 N2 C6 113.09(17) 2_656 .
N2 W2 N2 C6 -160.77(16) 2_656 .
W1 W2 N2 C6 19.23(16) . .
Fe1 W2 N2 C6 -160.77(16) . .
N6 W2 N2 C5 118.77(16) . .
N6 W2 N2 C5 -53.50(16) 2_656 .
N2 W2 N2 C5 32.64(16) 2_656 .
W1 W2 N2 C5 -147.36(15) . .
Fe1 W2 N2 C5 32.64(15) . .
N3 W1 N3 C10 9(100) 2_656 .
N7 W1 N3 C10 100.02(17) 2_656 .
N7 W1 N3 C10 -82.29(17) . .
W2 W1 N3 C10 -171.14(16) . .
Cl2 W1 N3 C10 8.86(16) . .
N3 W1 N3 C6 -176(100) 2_656 .
N7 W1 N3 C6 -85.26(16) 2_656 .
N7 W1 N3 C6 92.43(16) . .
W2 W1 N3 C6 3.58(16) . .
Cl2 W1 N3 C6 -176.42(16) . .
N4 Fe1 N4 C11 -150.37(14) 2_656 .
N1 Fe1 N4 C11 131.18(15) 2_656 .
N1 Fe1 N4 C11 -70.50(14) . .
Cl1 Fe1 N4 C11 29.63(14) . .
W2 Fe1 N4 C11 -150.37(14) . .
N4 Fe1 N4 C15 26.28(16) 2_656 .
N1 Fe1 N4 C15 -52.16(17) 2_656 .
N1 Fe1 N4 C15 106.15(17) . .
Cl1 Fe1 N4 C15 -153.72(16) . .
W2 Fe1 N4 C15 26.28(16) . .
N6 W2 N6 C16 -160.05(16) 2_656 .
N2 W2 N6 C16 -72.93(16) 2_656 .
N2 W2 N6 C16 112.84(16) . .
W1 W2 N6 C16 19.95(16) . .
Fe1 W2 N6 C16 -160.05(16) . .
N6 W2 N6 C15 37.45(15) 2_656 .
N2 W2 N6 C15 124.56(16) 2_656 .
N2 W2 N6 C15 -49.66(16) . .
W1 W2 N6 C15 -142.55(15) . .
Fe1 W2 N6 C15 37.45(15) . .
N3 W1 N7 C20 -79.22(17) 2_656 .
N3 W1 N7 C20 100.70(17) . .
N7 W1 N7 C20 -169.28(16) 2_656 .
W2 W1 N7 C20 -169.28(16) . .
Cl2 W1 N7 C20 10.72(16) . .
N3 W1 N7 C16 95.29(16) 2_656 .
N3 W1 N7 C16 -84.79(16) . .
N7 W1 N7 C16 5.23(16) 2_656 .
W2 W1 N7 C16 5.23(15) . .
Cl2 W1 N7 C16 -174.77(15) . .
C5 N1 C1 C2 0.1(3) . .
Fe1 N1 C1 C2 179.41(19) . .
N1 C1 C2 C3 -1.1(4) . .
C1 C2 C3 C4 0.9(4) . .
C2 C3 C4 C5 0.2(4) . .
C1 N1 C5 N2 175.0(2) . .
Fe1 N1 C5 N2 -4.3(3) . .
C1 N1 C5 C4 1.1(3) . .
Fe1 N1 C5 C4 -178.10(16) . .
C6 N2 C5 N1 168.69(19) . .
W2 N2 C5 N1 -25.0(2) . .
C6 N2 C5 C4 -17.7(3) . .
W2 N2 C5 C4 148.62(18) . .
C3 C4 C5 N1 -1.3(3) . .
C3 C4 C5 N2 -174.6(2) . .
C10 N3 C6 N2 -175.56(18) . .
W1 N3 C6 N2 9.4(3) . .
C10 N3 C6 C7 8.0(3) . .
W1 N3 C6 C7 -166.98(17) . .
C5 N2 C6 N3 146.8(2) . .
W2 N2 C6 N3 -19.7(3) . .
C5 N2 C6 C7 -37.0(3) . .
W2 N2 C6 C7 156.56(18) . .
N3 C6 C7 C8 -7.6(3) . .
N2 C6 C7 C8 176.3(2) . .
C6 C7 C8 C9 1.4(4) . .
C7 C8 C9 C10 3.9(4) . .
C6 N3 C10 C9 -2.7(3) . .
W1 N3 C10 C9 172.17(17) . .
C8 C9 C10 N3 -3.4(3) . .
C15 N4 C11 C12 1.6(3) . .
Fe1 N4 C11 C12 178.62(17) . .
N4 C11 C12 C13 0.9(3) . .
C11 C12 C13 C14 -1.5(3) . .
C12 C13 C14 C15 -0.4(3) . .
C11 N4 C15 N6 170.03(18) . .
Fe1 N4 C15 N6 -6.5(3) . .
C11 N4 C15 C14 -3.6(3) . .
Fe1 N4 C15 C14 179.91(14) . .
C16 N6 C15 N4 170.19(19) . .
W2 N6 C15 N4 -27.8(2) . .
C16 N6 C15 C14 -16.5(3) . .
W2 N6 C15 C14 145.52(17) . .
C13 C14 C15 N4 3.0(3) . .
C13 C14 C15 N6 -170.0(2) . .
C20 N7 C16 N6 -177.26(18) . .
W1 N7 C16 N6 7.9(3) . .
C20 N7 C16 C17 6.5(3) . .
W1 N7 C16 C17 -168.33(16) . .
C15 N6 C16 N7 142.9(2) . .
W2 N6 C16 N7 -19.1(3) . .
C15 N6 C16 C17 -40.9(3) . .
W2 N6 C16 C17 157.04(18) . .
N7 C16 C17 C18 -5.8(3) . .
N6 C16 C17 C18 178.3(2) . .
C16 C17 C18 C19 0.7(3) . .
C17 C18 C19 C20 3.3(3) . .
C16 N7 C20 C19 -2.4(3) . .
W1 N7 C20 C19 172.24(16) . .
C18 C19 C20 N7 -2.5(3) . .
