#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/81/2218160.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2218160
loop_
_publ_author_name
'Ma, Feng-Xia'
'Chen, Ya-Guang'
'Shi, Dong-Mei'
_publ_section_title
;
 Tris[tris(1,10-phenanthroline-κ²N,N')iron(II)]
 dodecatungstoferrate dihydrate
;
_journal_coeditor_code           HY2126
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m672
_journal_paper_doi               10.1107/S1600536808009896
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe (C12 H8 N2)3]3 [Fe W12 O40], 2H2 O'
_chemical_formula_moiety         '3(C36 H24 Fe1 N6 2+), Fe O40 W12 6-, 2H2 O'
_chemical_formula_sum            'C108 H76 Fe4 N18 O42 W12'
_chemical_formula_weight         4727.47
_chemical_name_systematic
;
Tris[tris(1,10-phenanthroline-κ²N,N')iron(II)]
dodecatungstoferrate dihydrate
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            3
_cell_length_a                   25.088(5)
_cell_length_b                   25.088(5)
_cell_length_c                   17.231(5)
_cell_measurement_reflns_used    5571
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      1.5
_cell_volume                     9392(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16084
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.506
_exptl_absorpt_correction_T_max  0.104
_exptl_absorpt_correction_T_min  0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6593.7
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.616
_refine_diff_density_min         -1.551
_refine_ls_abs_structure_details 'Flack (1983), 3713 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.006(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         6154
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0354
_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)+(0.0566P)²+7.5378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                5557
_reflns_number_total             6154
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2126.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               2218160
_cod_database_fobs_code          2218160
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Fe Fe1 0.6667 0.3333 0.3946(2) 0.0268(6) Uani d S 1
Fe Fe2 0.32586(8) 0.15648(8) 0.72949(11) 0.0297(4) Uani d . 1
W W1 0.58806(3) 0.33016(3) 0.22372(4) 0.03811(16) Uani d . 1
W W2 0.58842(3) 0.41729(3) 0.39586(3) 0.04278(17) Uani d . 1
W W3 0.58253(3) 0.24702(3) 0.55437(4) 0.04819(18) Uani d . 1
W W4 0.50462(2) 0.24669(3) 0.39934(3) 0.04051(16) Uani d . 1
C C1 0.2245(6) 0.0581(6) 0.8268(8) 0.035(3) Uani d . 1
H H1A 0.2201 0.0887 0.8513 0.043 Uiso calc R 1
C C2 0.1869(6) -0.0018(6) 0.8499(9) 0.040(3) Uani d . 1
H H2A 0.1596 -0.0099 0.8907 0.048 Uiso calc R 1
C C3 0.1885(6) -0.0479(6) 0.8161(8) 0.042(3) Uani d . 1
H H3A 0.1614 -0.0885 0.8298 0.050 Uiso calc R 1
C C4 0.2355(6) -0.0320(5) 0.7551(8) 0.035(3) Uani d . 1
C C5 0.2712(5) 0.0293(5) 0.7356(8) 0.035(3) Uani d . 1
C C6 0.3150(6) 0.0474(6) 0.6755(8) 0.044(3) Uani d . 1
C C7 0.3259(7) 0.0014(6) 0.6414(9) 0.052(4) Uani d . 1
C C8 0.2083(6) 0.1176(7) 0.6442(9) 0.048(4) Uani d . 1
H H8A 0.1871 0.0856 0.6792 0.057 Uiso calc R 1
C C9 0.1760(9) 0.1237(9) 0.5801(13) 0.079(7) Uani d . 1
H H9A 0.1338 0.0965 0.5779 0.095 Uiso calc R 1
C C10 0.1990(11) 0.1623(11) 0.5263(12) 0.080(6) Uani d . 1
H H10A 0.1757 0.1626 0.4846 0.096 Uiso calc R 1
C C11 0.3893(7) 0.1268(7) 0.6061(10) 0.062(5) Uani d . 1
H H11A 0.4110 0.1683 0.5931 0.074 Uiso calc R 1
C C12 0.4027(12) 0.0851(9) 0.5665(12) 0.095(8) Uani d . 1
H H12A 0.4323 0.1003 0.5275 0.114 Uiso calc R 1
C C13 0.2444(7) -0.0784(7) 0.7168(11) 0.063(5) Uani d . 1
H H13A 0.2185 -0.1201 0.7264 0.076 Uiso calc R 1
C C14 0.4425(7) 0.2691(7) 0.6851(10) 0.054(4) Uani d . 1
H H14A 0.4602 0.2610 0.7277 0.065 Uiso calc R 1
C C15 0.2629(13) 0.2054(10) 0.5327(10) 0.085(7) Uani d . 1
C C16 0.3002(18) 0.2552(15) 0.4770(12) 0.140(14) Uani d . 1
H H16A 0.2817 0.2599 0.4327 0.168 Uiso calc R 1
C C17 0.3649(14) 0.2965(12) 0.4905(13) 0.094(8) Uani d . 1
H H17A 0.3881 0.3268 0.4542 0.113 Uiso calc R 1
C C18 0.3929(12) 0.2912(8) 0.5584(11) 0.081(7) Uani d . 1
C C19 0.3567(8) 0.2426(6) 0.6103(9) 0.051(4) Uani d . 1
C C20 0.3430(5) 0.2139(5) 0.8739(7) 0.033(3) Uani d . 1
C C21 0.3882(6) 0.1979(6) 0.8721(7) 0.038(3) Uani d . 1
C C22 0.4287(7) 0.2118(7) 0.9329(9) 0.054(4) Uani d . 1
C C23 0.4718(8) 0.1912(9) 0.9277(12) 0.070(6) Uani d . 1
H H23A 0.5000 0.1999 0.9675 0.084 Uiso calc R 1
C C24 0.4291(8) 0.1453(9) 0.8025(11) 0.072(5) Uani d . 1
H H24A 0.4292 0.1232 0.7592 0.086 Uiso calc R 1
C C25 0.2933(11) -0.0580(8) 0.6650(11) 0.081(7) Uani d . 1
H H25A 0.3040 -0.0861 0.6460 0.097 Uiso calc R 1
C C26 0.2600(6) 0.2131(6) 0.8112(9) 0.042(3) Uani d . 1
H H26A 0.2338 0.2023 0.7687 0.051 Uiso calc R 1
C C27 0.2488(7) 0.2413(7) 0.8753(9) 0.045(4) Uani d . 1
H H27A 0.2156 0.2482 0.8747 0.054 Uiso calc R 1
C C28 0.2852(8) 0.2575(7) 0.9352(9) 0.059(5) Uani d . 1
H H28A 0.2784 0.2772 0.9765 0.071 Uiso calc R 1
C C29 0.3371(7) 0.2455(6) 0.9392(8) 0.045(3) Uani d . 1
C C30 0.3740(9) 0.2556(8) 0.9998(10) 0.068(5) Uani d . 1
H H30A 0.3661 0.2705 1.0452 0.081 Uiso calc R 1
C C31 0.4232(8) 0.2451(7) 0.9995(9) 0.063(5) Uani d . 1
H H31A 0.4516 0.2587 1.0399 0.076 Uiso calc R 1
C C32 0.2986(8) 0.2029(6) 0.5974(9) 0.054(4) Uani d . 1
C C33 0.4560(12) 0.3308(9) 0.5740(13) 0.088(8) Uani d . 1
H H33A 0.4795 0.3637 0.5411 0.105 Uiso calc R 1
C C34 0.3739(9) 0.0237(9) 0.5835(11) 0.083(6) Uani d . 1
H H34A 0.3847 -0.0025 0.5589 0.100 Uiso calc R 1
C C35 0.4820(8) 0.3208(7) 0.6360(13) 0.070(6) Uani d . 1
H H35A 0.5236 0.3461 0.6471 0.084 Uiso calc R 1
C C36 0.4723(8) 0.1583(10) 0.8642(13) 0.084(6) Uani d . 1
H H36A 0.5005 0.1446 0.8613 0.101 Uiso calc R 1
N N1 0.2665(4) 0.0749(4) 0.7718(6) 0.027(2) Uani d . 1
N N2 0.3485(5) 0.1086(5) 0.6585(7) 0.040(3) Uani d . 1
N N3 0.2656(6) 0.1551(5) 0.6549(6) 0.040(3) Uani d . 1
N N4 0.3847(6) 0.2337(5) 0.6735(7) 0.041(3) Uani d . 1
N N5 0.3875(5) 0.1656(5) 0.8079(7) 0.040(3) Uani d . 1
N N6 0.3062(5) 0.2008(5) 0.8083(6) 0.031(2) Uani d . 1
O O1 0.6667 0.3333 0.2882(10) 0.038(4) Uani d S 1
O O2 0.6684(4) 0.2746(4) 0.5635(6) 0.047(2) Uani d . 1
O O3 0.5416(5) 0.3302(5) 0.1526(6) 0.046(2) Uani d . 1
O O4 0.5342(4) 0.2705(4) 0.2961(5) 0.040(2) Uani d . 1
O O5 0.5375(5) 0.4431(5) 0.3877(7) 0.059(3) Uani d . 1
O O6 0.5548(5) 0.2172(6) 0.6463(6) 0.063(3) Uani d . 1
O O7 0.5918(4) 0.3915(4) 0.2958(5) 0.037(2) Uani d . 1
O O8 0.4282(4) 0.2170(5) 0.3920(7) 0.056(3) Uani d . 1
O O9 0.5345(4) 0.3311(4) 0.4206(5) 0.040(2) Uani d . 1
O O10 0.5036(4) 0.2295(4) 0.5095(6) 0.049(3) Uani d . 1
O O11 0.5687(4) 0.1702(4) 0.5081(6) 0.046(2) Uani d . 1
O O12 0.6053(4) 0.2694(4) 0.1776(6) 0.040(2) Uani d . 1
O O13 0.5982(4) 0.2633(4) 0.4271(6) 0.036(2) Uani d . 1
O O14 0.5038(4) 0.1676(4) 0.3806(6) 0.045(2) Uani d . 1
O O1W 0.5848(13) 0.3187(15) 0.7626(19) 0.053(9) Uani d P 0.33
O O2W 0.5964(9) 0.2622(9) 1.0192(12) 0.013(4) Uiso d P 0.33
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'
Fe Fe 0.3463 0.8444 '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'
W W -0.8490 6.8722 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O13 Fe1 O13 2_655 . 111.0(3)
O13 Fe1 O13 2_655 3_665 111.0(3)
O13 Fe1 O13 . 3_665 111.0(3)
O13 Fe1 O1 2_655 . 107.9(3)
O13 Fe1 O1 . . 107.9(3)
O13 Fe1 O1 3_665 . 107.9(3)
N6 Fe2 N3 . . 93.0(4)
N6 Fe2 N1 . . 93.4(4)
N3 Fe2 N1 . . 92.8(4)
N6 Fe2 N5 . . 82.3(5)
N3 Fe2 N5 . . 174.4(5)
N1 Fe2 N5 . . 90.5(4)
N6 Fe2 N2 . . 174.4(5)
N3 Fe2 N2 . . 92.1(5)
N1 Fe2 N2 . . 84.0(4)
N5 Fe2 N2 . . 92.7(5)
N6 Fe2 N4 . . 93.3(4)
N3 Fe2 N4 . . 83.7(5)
N1 Fe2 N4 . . 172.6(4)
N5 Fe2 N4 . . 93.5(5)
N2 Fe2 N4 . . 89.6(4)
O3 W1 O4 . . 104.9(5)
O3 W1 O7 . . 102.9(4)
O4 W1 O7 . . 86.4(4)
O3 W1 O12 . 3_665 95.3(5)
O4 W1 O12 . 3_665 159.7(4)
O7 W1 O12 . 3_665 87.9(4)
O3 W1 O12 . . 97.3(4)
O4 W1 O12 . . 90.0(4)
O7 W1 O12 . . 159.7(4)
O12 W1 O12 3_665 . 88.6(5)
O3 W1 O1 . . 163.4(5)
O4 W1 O1 . . 88.2(4)
O7 W1 O1 . . 87.8(4)
O12 W1 O1 3_665 . 72.1(4)
O12 W1 O1 . . 72.1(4)
O5 W2 O7 . . 103.3(5)
O5 W2 O9 . . 101.8(4)
O7 W2 O9 . . 86.7(4)
O5 W2 O14 . 3_665 97.7(5)
O7 W2 O14 . 3_665 92.2(4)
O9 W2 O14 . 3_665 160.2(4)
O5 W2 O11 . 3_665 95.9(5)
O7 W2 O11 . 3_665 160.7(4)
O9 W2 O11 . 3_665 86.8(4)
O14 W2 O11 3_665 3_665 87.8(4)
O5 W2 O13 . 3_665 166.2(5)
O7 W2 O13 . 3_665 88.3(4)
O9 W2 O13 . 3_665 86.2(3)
O14 W2 O13 3_665 3_665 74.0(3)
O11 W2 O13 3_665 3_665 73.1(3)
O6 W3 O2 . 3_665 103.8(5)
O6 W3 O2 . . 102.5(5)
O2 W3 O2 3_665 . 85.6(5)
O6 W3 O11 . . 96.5(5)
O2 W3 O11 3_665 . 159.7(4)
O2 W3 O11 . . 90.1(4)
O6 W3 O10 . . 96.9(5)
O2 W3 O10 3_665 . 90.0(4)
O2 W3 O10 . . 160.6(4)
O11 W3 O10 . . 87.5(4)
O6 W3 O13 . . 165.8(5)
O2 W3 O13 3_665 . 87.1(4)
O2 W3 O13 . . 87.2(4)
O11 W3 O13 . . 73.0(3)
O10 W3 O13 . . 73.7(4)
O8 W4 O9 . . 103.7(4)
O8 W4 O4 . . 104.3(5)
O9 W4 O4 . . 87.5(4)
O8 W4 O10 . . 95.1(5)
O9 W4 O10 . . 90.8(4)
O4 W4 O10 . . 160.3(4)
O8 W4 O14 . . 96.0(4)
O9 W4 O14 . . 160.3(4)
O4 W4 O14 . . 88.3(4)
O10 W4 O14 . . 86.8(4)
O8 W4 O13 . . 164.7(4)
O9 W4 O13 . . 87.6(3)
O4 W4 O13 . . 86.2(4)
O10 W4 O13 . . 74.2(4)
O14 W4 O13 . . 72.9(3)
N1 C1 C2 . . 124.0(12)
N1 C1 H1A . . 118.0
C2 C1 H1A . . 118.0
C3 C2 C1 . . 121.8(14)
C3 C2 H2A . . 119.1
C1 C2 H2A . . 119.1
C2 C3 C4 . . 116.7(12)
C2 C3 H3A . . 121.7
C4 C3 H3A . . 121.7
C5 C4 C13 . . 120.5(13)
C5 C4 C3 . . 117.5(11)
C13 C4 C3 . . 122.0(12)
N1 C5 C4 . . 123.0(12)
N1 C5 C6 . . 116.5(11)
C4 C5 C6 . . 120.5(12)
N2 C6 C5 . . 117.7(11)
N2 C6 C7 . . 123.9(13)
C5 C6 C7 . . 118.1(13)
C25 C7 C6 . . 120.5(14)
C25 C7 C34 . . 124.2(15)
C6 C7 C34 . . 115.3(14)
N3 C8 C9 . . 121.7(16)
N3 C8 H8A . . 119.2
C9 C8 H8A . . 119.2
C10 C9 C8 . . 126.2(19)
C10 C9 H9A . . 116.9
C8 C9 H9A . . 116.9
C9 C10 C15 . . 116.0(18)
C9 C10 H10A . . 122.0
C15 C10 H10A . . 122.0
N2 C11 C12 . . 121.5(14)
N2 C11 H11A . . 119.2
C12 C11 H11A . . 119.2
C34 C12 C11 . . 122.6(17)
C34 C12 H12A . . 118.7
C11 C12 H12A . . 118.7
C25 C13 C4 . . 117.4(14)
C25 C13 H13A . . 121.3
C4 C13 H13A . . 121.3
N4 C14 C35 . . 124.1(18)
N4 C14 H14A . . 118.0
C35 C14 H14A . . 118.0
C10 C15 C32 . . 120.9(16)
C10 C15 C16 . . 126(2)
C32 C15 C16 . . 113(2)
C17 C16 C15 . . 121(2)
C17 C16 H16A . . 119.7
C15 C16 H16A . . 119.7
C18 C17 C16 . . 120(2)
C18 C17 H17A . . 119.9
C16 C17 H17A . . 119.9
C17 C18 C33 . . 122(2)
C17 C18 C19 . . 118(2)
C33 C18 C19 . . 120(2)
C32 C19 N4 . . 118.5(13)
C32 C19 C18 . . 122.6(18)
N4 C19 C18 . . 118.7(17)
C21 C20 N6 . . 117.3(11)
C21 C20 C29 . . 120.5(12)
N6 C20 C29 . . 122.1(11)
N5 C21 C22 . . 123.7(13)
N5 C21 C20 . . 115.0(11)
C22 C21 C20 . . 121.3(13)
C21 C22 C23 . . 117.4(16)
C21 C22 C31 . . 118.1(15)
C23 C22 C31 . . 124.4(16)
C36 C23 C22 . . 120.5(15)
C36 C23 H23A . . 119.7
C22 C23 H23A . . 119.7
N5 C24 C36 . . 119.5(17)
N5 C24 H24A . . 120.3
C36 C24 H24A . . 120.3
C7 C25 C13 . . 122.2(14)
C7 C25 H25A . . 118.9
C13 C25 H25A . . 118.9
N6 C26 C27 . . 123.7(13)
N6 C26 H26A . . 118.2
C27 C26 H26A . . 118.2
C28 C27 C26 . . 119.4(15)
C28 C27 H27A . . 120.3
C26 C27 H27A . . 120.3
C27 C28 C29 . . 121.8(13)
C27 C28 H28A . . 119.1
C29 C28 H28A . . 119.1
C30 C29 C20 . . 118.0(14)
C30 C29 C28 . . 126.6(14)
C20 C29 C28 . . 115.0(12)
C29 C30 C31 . . 124.1(16)
C29 C30 H30A . . 117.9
C31 C30 H30A . . 117.9
C30 C31 C22 . . 117.2(14)
C30 C31 H31A . . 121.4
C22 C31 H31A . . 121.4
C19 C32 C15 . . 125.1(16)
C19 C32 N3 . . 118.0(15)
C15 C32 N3 . . 116.7(16)
C35 C33 C18 . . 120.0(17)
C35 C33 H33A . . 120.0
C18 C33 H33A . . 120.0
C12 C34 C7 . . 117.0(15)
C12 C34 H34A . . 121.5
C7 C34 H34A . . 121.5
C33 C35 C14 . . 117.1(18)
C33 C35 H35A . . 121.5
C14 C35 H35A . . 121.5
C23 C36 C24 . . 119.6(17)
C23 C36 H36A . . 120.2
C24 C36 H36A . . 120.2
C1 N1 C5 . . 116.9(10)
C1 N1 Fe2 . . 131.6(8)
C5 N1 Fe2 . . 111.5(8)
C11 N2 C6 . . 119.4(12)
C11 N2 Fe2 . . 130.2(10)
C6 N2 Fe2 . . 110.2(8)
C8 N3 C32 . . 118.3(13)
C8 N3 Fe2 . . 132.7(10)
C32 N3 Fe2 . . 108.4(10)
C14 N4 C19 . . 120.3(13)
C14 N4 Fe2 . . 128.8(12)
C19 N4 Fe2 . . 110.5(10)
C21 N5 C24 . . 119.2(13)
C21 N5 Fe2 . . 113.5(9)
C24 N5 Fe2 . . 127.2(11)
C26 N6 C20 . . 117.7(11)
C26 N6 Fe2 . . 130.1(9)
C20 N6 Fe2 . . 111.7(8)
Fe1 O1 W1 . 2_655 119.9(4)
Fe1 O1 W1 . 3_665 119.9(4)
W1 O1 W1 2_655 3_665 97.4(5)
Fe1 O1 W1 . . 119.9(4)
W1 O1 W1 2_655 . 97.4(5)
W1 O1 W1 3_665 . 97.4(5)
W3 O2 W3 2_655 . 152.4(5)
W1 O4 W4 . . 150.8(5)
W2 O7 W1 . . 151.3(5)
W4 O9 W2 . . 150.3(5)
W4 O10 W3 . . 115.8(4)
W3 O11 W2 . 2_655 116.6(4)
W1 O12 W1 2_655 . 118.3(5)
Fe1 O13 W2 . 2_655 121.3(4)
Fe1 O13 W4 . . 120.8(4)
W2 O13 W4 2_655 . 97.7(3)
Fe1 O13 W3 . . 118.3(5)
W2 O13 W3 2_655 . 97.2(3)
W4 O13 W3 . . 96.0(3)
W2 O14 W4 2_655 . 115.2(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O13 2_655 1.826(8) ?
Fe1 O13 . 1.826(8) yes
Fe1 O13 3_665 1.826(8) ?
Fe1 O1 . 1.833(18) yes
Fe2 N6 . 1.969(11) yes
Fe2 N3 . 1.971(12) yes
Fe2 N1 . 1.972(10) yes
Fe2 N5 . 1.979(12) yes
Fe2 N2 . 1.986(11) yes
Fe2 N4 . 2.001(11) yes
W1 O3 . 1.692(9) yes
W1 O4 . 1.898(9) yes
W1 O7 . 1.943(8) yes
W1 O12 3_665 1.950(9) ?
W1 O12 . 1.950(8) yes
W1 O1 . 2.230(9) yes
W2 O5 . 1.702(10) yes
W2 O7 . 1.858(9) yes
W2 O9 . 1.940(9) yes
W2 O14 3_665 1.954(9) yes
W2 O11 3_665 1.963(10) yes
W2 O13 3_665 2.211(8) yes
W3 O6 . 1.742(11) yes
W3 O2 3_665 1.903(9) yes
W3 O2 . 1.911(9) yes
W3 O11 . 1.951(10) yes
W3 O10 . 1.961(10) yes
W3 O13 . 2.229(10) yes
W4 O8 . 1.678(9) yes
W4 O9 . 1.896(8) yes
W4 O4 . 1.904(9) yes
W4 O10 . 1.944(11) yes
W4 O14 . 2.001(9) yes
W4 O13 . 2.221(8) yes
C1 N1 . 1.319(15) ?
C1 C2 . 1.375(18) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.313(18) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.477(18) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.378(16) ?
C4 C13 . 1.451(18) ?
C5 N1 . 1.360(15) ?
C5 C6 . 1.409(18) ?
C6 N2 . 1.363(17) ?
C6 C7 . 1.440(18) ?
C7 C25 . 1.36(2) ?
C7 C34 . 1.44(2) ?
C8 N3 . 1.279(17) ?
C8 C9 . 1.42(2) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.25(3) ?
C9 H9A . 0.9300 ?
C10 C15 . 1.42(3) ?
C10 H10A . 0.9300 ?
C11 N2 . 1.267(17) ?
C11 C12 . 1.42(2) ?
C11 H11A . 0.9300 ?
C12 C34 . 1.37(2) ?
C12 H12A . 0.9300 ?
C13 C25 . 1.39(2) ?
C13 H13A . 0.9300 ?
C14 N4 . 1.283(19) ?
C14 C35 . 1.45(2) ?
C14 H14A . 0.9300 ?
C15 C32 . 1.45(3) ?
C15 C16 . 1.48(3) ?
C16 C17 . 1.44(4) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.41(3) ?
C17 H17A . 0.9300 ?
C18 C33 . 1.41(3) ?
C18 C19 . 1.42(2) ?
C19 C32 . 1.31(2) ?
C19 N4 . 1.37(2) ?
C20 C21 . 1.380(17) ?
C20 N6 . 1.390(16) ?
C20 C29 . 1.425(18) ?
C21 N5 . 1.367(17) ?
C21 C22 . 1.377(19) ?
C22 C23 . 1.42(2) ?
C22 C31 . 1.47(2) ?
C23 C36 . 1.37(3) ?
C23 H23A . 0.9300 ?
C24 N5 . 1.373(19) ?
C24 C36 . 1.44(2) ?
C24 H24A . 0.9300 ?
C25 H25A . 0.9300 ?
C26 N6 . 1.341(16) ?
C26 C27 . 1.41(2) ?
C26 H26A . 0.9300 ?
C27 C28 . 1.30(2) ?
C27 H27A . 0.9300 ?
C28 C29 . 1.48(2) ?
C28 H28A . 0.9300 ?
C29 C30 . 1.33(2) ?
C30 C31 . 1.39(2) ?
C30 H30A . 0.9300 ?
C31 H31A . 0.9300 ?
C32 N3 . 1.455(18) ?
C33 C35 . 1.34(3) ?
C33 H33A . 0.9300 ?
C34 H34A . 0.9300 ?
C35 H35A . 0.9300 ?
C36 H36A . 0.9300 ?
O1 W1 2_655 2.230(9) ?
O1 W1 3_665 2.230(9) ?
O2 W3 2_655 1.903(9) ?
O11 W2 2_655 1.963(10) ?
O12 W1 2_655 1.950(8) ?
O13 W2 2_655 2.211(8) ?
O14 W2 2_655 1.954(9) ?
