#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:46:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180235 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/21/7112107.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_7112107
loop_
_publ_author_name
'Szymon Chorazy'
'Robert Podgajny'
'Wojciech Nogas'
'Wojciech Nitek'
'Marcin Koziel'
'Michal Rams'
'Ewa Juszynska-Galazka'
'Jan Zukrowski'
'Czeslaw Kapusta'
'Koji Nakabayashi'
'Takashi Fujimoto'
'Shin-ichi Ohkoshi'
'Barbara Sieklucka'
_publ_section_title
;
 Charge transfer phase transition with reversed thermal hysteresis loop in
 the mixed-valence Fe9[W(CN)8]6.xMeOH cluster
;
_journal_name_full               Chem.Commun.
_journal_page_first              3484
_journal_paper_doi               10.1039/C3CC48029A
_journal_volume                  50
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C80 H40 Fe9 N48 O34 W6'
_chemical_formula_sum            'C84.5 H145.5 Fe9 N48 O36.5 W6'
_chemical_formula_weight         4024.01
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2013-11-28T21:59:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 113.6570(11)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   28.8360(5)
_cell_length_b                   19.5840(5)
_cell_length_c                   32.8010(5)
_cell_measurement_reflns_used    170635
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     16966.9(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0365911
_diffrn_orient_matrix_UB_12      -0.0010691
_diffrn_orient_matrix_UB_13      0.0207098
_diffrn_orient_matrix_UB_21      0.0075367
_diffrn_orient_matrix_UB_22      0.0352644
_diffrn_orient_matrix_UB_23      -0.0185389
_diffrn_orient_matrix_UB_31      -0.00614
_diffrn_orient_matrix_UB_32      0.0369151
_diffrn_orient_matrix_UB_33      0.0183097
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1347
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            180401
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         30.037
_diffrn_reflns_theta_min         2.08
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.86
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7612
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.006
_refine_diff_density_min         -2.65
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       0.000008(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         24774
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0738P)²+4.1628P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                17790
_reflns_number_total             24774
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3cc48029a.txt
_cod_data_source_block           1_HT
_cod_original_cell_volume        16967.0(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7112107
#BEGIN Tags that were not found in dictionaries:
_shelx_estimated_absorpt_t_min   0.323
_shelx_estimated_absorpt_t_max   0.475
#END Tags that were not found in dictionaries
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W -0.07862(2) 0.33469(2) 0.11903(2) 0.03171(6) Uani 1 d . .
W2 W -0.17790(2) 0.16140(2) 0.26603(2) 0.02640(6) Uani 1 d . .
W3 W -0.06044(2) -0.04740(2) 0.12595(2) 0.02951(6) Uani 1 d . .
Fe1 Fe 0 0.14968(4) 0.25 0.01896(17) Uani 1 d . .
Fe2 Fe -0.10647(3) 0.41650(4) 0.26526(3) 0.03343(17) Uani 1 d . .
Fe3 Fe -0.12881(3) -0.10368(4) 0.25418(2) 0.03188(16) Uani 1 d . .
Fe4 Fe 0.02878(3) 0.15228(4) 0.06875(2) 0.03522(17) Uani 1 d . .
Fe5 Fe -0.21487(3) 0.13145(4) 0.09263(2) 0.03545(17) Uani 1 d . .
C11 C -0.0465(2) 0.2590(2) 0.17075(16) 0.0311(10) Uani 1 d . .
N11 N -0.02812(17) 0.2213(2) 0.19893(14) 0.0347(9) Uani 1 d . .
C12 C -0.0904(2) 0.3713(3) 0.1764(2) 0.0392(12) Uani 1 d . .
N12 N -0.09604(19) 0.3878(3) 0.20716(17) 0.0468(12) Uani 1 d . .
C32 C -0.0136(2) -0.0769(3) 0.32601(17) 0.0352(11) Uani 1 d . .
N32 N -0.05337(18) -0.0911(2) 0.30138(16) 0.0424(11) Uani 1 d . .
C14 C -0.0336(2) 0.2685(3) 0.09737(17) 0.0382(12) Uani 1 d . .
N14 N -0.01061(19) 0.2312(3) 0.08627(15) 0.0457(12) Uani 1 d . .
C15 C -0.1368(2) 0.2599(3) 0.10922(19) 0.0426(13) Uani 1 d . .
N15 N -0.16776(19) 0.2182(3) 0.10206(18) 0.0525(13) Uani 1 d . .
C16 C -0.1426(5) 0.4020(6) 0.0976(3) 0.121(5) Uani 1 d . .
N16 N -0.1758(5) 0.4374(7) 0.0866(3) 0.196(7) Uani 1 d . .
C17 C -0.1182(2) 0.3240(3) 0.04732(19) 0.0459(14) Uani 1 d . .
N17 N -0.1405(2) 0.3168(3) 0.00960(18) 0.0673(17) Uani 1 d . .
C18 C -0.0533(4) 0.4159(5) 0.0904(3) 0.105(4) Uani 1 d . .
N18 N -0.0384(5) 0.4602(6) 0.0763(3) 0.187(6) Uani 1 d . .
C21 C -0.1076(2) 0.1571(2) 0.25707(17) 0.0313(10) Uani 1 d . .
N21 N -0.07055(17) 0.1533(2) 0.25337(15) 0.0337(9) Uani 1 d . .
C22 C -0.1496(2) 0.2641(3) 0.26932(18) 0.0353(11) Uani 1 d . .
N22 N -0.13636(19) 0.3186(2) 0.26902(19) 0.0469(12) Uani 1 d . .
C23 C -0.15719(19) 0.0547(3) 0.26552(18) 0.0335(11) Uani 1 d . .
N23 N -0.14647(19) -0.0005(2) 0.26341(17) 0.0430(11) Uani 1 d . .
C24 C 0.1198(2) 0.1495(3) 0.16793(18) 0.0358(12) Uani 1 d . .
N24 N 0.0874(2) 0.1464(3) 0.13359(17) 0.0486(13) Uani 1 d . .
C25 C -0.1982(2) 0.1439(3) 0.19630(18) 0.0338(11) Uani 1 d . .
N25 N -0.20694(18) 0.1362(3) 0.15938(16) 0.0430(11) Uani 1 d . .
C26 C -0.2389(2) 0.0980(3) 0.2641(2) 0.0515(16) Uani 1 d . .
N26 N -0.2722(3) 0.0634(3) 0.2625(3) 0.089(3) Uani 1 d . .
C27 C -0.2028(2) 0.2058(4) 0.3140(2) 0.0539(17) Uani 1 d . .
N27 N -0.2159(3) 0.2300(4) 0.3394(2) 0.091(2) Uani 1 d . .
C28 C -0.2439(2) 0.2234(3) 0.22917(18) 0.0381(12) Uani 1 d . .
N28 N -0.2777(2) 0.2582(3) 0.21054(19) 0.0546(14) Uani 1 d . .
C31 C -0.03469(19) 0.0317(3) 0.17579(17) 0.0326(11) Uani 1 d . .
N31 N -0.02193(17) 0.0738(2) 0.20200(15) 0.0344(9) Uani 1 d . .
C13 C 0.0056(2) 0.3696(3) 0.33558(18) 0.0357(11) Uani 1 d . .
N13 N -0.03328(19) 0.3881(3) 0.31060(17) 0.0467(12) Uani 1 d . .
C33 C -0.0915(2) -0.0726(3) 0.17404(18) 0.0365(11) Uani 1 d . .
N33 N -0.10699(19) -0.0830(3) 0.20047(16) 0.0450(11) Uani 1 d . .
C34 C -0.0311(2) 0.0333(3) 0.09763(17) 0.0379(12) Uani 1 d . .
N34 N -0.01371(19) 0.0746(3) 0.08401(16) 0.0439(11) Uani 1 d . .
C35 C -0.1207(2) 0.0270(3) 0.11198(18) 0.0421(13) Uani 1 d . .
N35 N -0.1526(2) 0.0645(3) 0.10549(17) 0.0522(13) Uani 1 d . .
C36 C -0.0703(3) -0.1557(3) 0.1275(3) 0.067(2) Uani 1 d . .
N36 N -0.0744(4) -0.2142(4) 0.1291(3) 0.110(3) Uani 1 d . .
C37 C -0.1200(3) -0.0681(5) 0.0625(3) 0.091(3) Uani 1 d . .
N37 N -0.1512(4) -0.0801(6) 0.0297(3) 0.174(6) Uani 1 d . .
C38 C -0.0236(3) -0.0944(3) 0.0870(2) 0.0486(15) Uani 1 d . .
N38 N -0.0040(3) -0.1187(3) 0.0662(2) 0.0700(18) Uani 1 d . .
O41 O -0.02427(18) 0.1544(3) 0.00178(14) 0.0598(13) Uani 1 d . .
C42 C -0.0743(4) 0.1746(6) -0.0157(3) 0.125(5) Uani 1 d . .
H42A H -0.0881 0.17 -0.0475 0.187 Uiso 1 calc . .
H42B H -0.0764 0.2215 -0.008 0.187 Uiso 1 calc . .
H42C H -0.0931 0.1465 -0.0037 0.187 Uiso 1 calc . .
O43 O 0.0702(2) 0.2260(3) 0.05040(18) 0.0774(16) Uani 1 d . .
O45 O 0.06954(19) 0.0810(3) 0.04687(17) 0.0651(13) Uani 1 d . .
C46 C 0.0703(7) 0.0112(5) 0.0460(7) 0.223(10) Uani 1 d . .
H46A H 0.0932 -0.0037 0.0331 0.334 Uiso 1 calc . .
H46B H 0.0369 -0.0056 0.0285 0.334 Uiso 1 calc . .
H46C H 0.0815 -0.0061 0.0758 0.334 Uiso 1 calc . .
O51 O -0.2315(2) 0.1253(3) 0.02335(16) 0.0737(15) Uani 1 d . .
C52A C -0.1955(8) 0.1250(13) 0.0041(7) 0.118(9) Uani 0.546(18) d A 1
H52A H -0.2126 0.1222 -0.0277 0.177 Uiso 0.546(18) calc A 1
H52B H -0.1734 0.0864 0.0149 0.177 Uiso 0.546(18) calc A 1
H52C H -0.1759 0.1663 0.012 0.177 Uiso 0.546(18) calc A 1
C52B C -0.2321(9) 0.1842(11) -0.0036(6) 0.095(8) Uani 0.454(18) d A 2
H52D H -0.2402 0.1699 -0.0336 0.143 Uiso 0.454(18) calc A 2
H52E H -0.1994 0.2056 0.0082 0.143 Uiso 0.454(18) calc A 2
H52F H -0.2572 0.2161 -0.0031 0.143 Uiso 0.454(18) calc A 2
O53 O -0.28015(17) 0.1945(2) 0.07278(14) 0.0558(11) Uani 1 d . .
C54 C -0.2883(3) 0.2505(5) 0.0966(3) 0.084(3) Uani 1 d . .
H54A H -0.3217 0.2684 0.0806 0.126 Uiso 1 calc . .
H54B H -0.2637 0.2854 0.0997 0.126 Uiso 1 calc . .
H54C H -0.2849 0.2354 0.1255 0.126 Uiso 1 calc . .
O55 O -0.2625(2) 0.0450(2) 0.08089(19) 0.0728(15) Uani 1 d . .
C56 C -0.2488(5) -0.0152(6) 0.1101(4) 0.150(5) Uani 1 d . .
H56A H -0.2753 -0.0487 0.0989 0.225 Uiso 1 calc . .
H56B H -0.2444 -0.002 0.1396 0.225 Uiso 1 calc . .
H56C H -0.2178 -0.0343 0.1108 0.225 Uiso 1 calc . .
O61 O -0.1222(2) 0.4530(3) 0.32012(18) 0.0684(14) Uani 1 d . .
C62 C -0.1085(4) 0.4139(6) 0.3606(3) 0.104(3) Uani 1 d . .
H62A H -0.1187 0.4381 0.3811 0.156 Uiso 1 calc . .
H62B H -0.0724 0.4073 0.3737 0.156 Uiso 1 calc . .
H62C H -0.1251 0.3704 0.3539 0.156 Uiso 1 calc . .
O63 O -0.17916(17) 0.4517(2) 0.22346(17) 0.0601(13) Uani 1 d . .
C64 C -0.2149(3) 0.4180(5) 0.1856(3) 0.081(2) Uani 1 d . .
H64A H -0.2446 0.4459 0.1724 0.122 Uiso 1 calc . .
H64B H -0.224 0.375 0.1944 0.122 Uiso 1 calc . .
H64C H -0.2003 0.4104 0.1643 0.122 Uiso 1 calc . .
O65 O -0.0817(2) 0.5169(2) 0.2609(2) 0.0782(16) Uani 1 d . .
C66 C -0.0383(6) 0.5518(7) 0.2914(6) 0.202(9) Uani 1 d . .
H66A H -0.0384 0.598 0.2816 0.303 Uiso 1 calc . .
H66B H -0.0082 0.5292 0.2927 0.303 Uiso 1 calc . .
H66C H -0.0389 0.5518 0.3204 0.303 Uiso 1 calc . .
O71 O -0.20439(15) -0.1179(2) 0.20775(15) 0.0532(11) Uani 1 d . .
C72 C -0.2486(3) -0.0976(4) 0.2124(3) 0.066(2) Uani 1 d . .
H72A H -0.2777 -0.114 0.1875 0.099 Uiso 1 calc . .
H72B H -0.2498 -0.0487 0.2136 0.099 Uiso 1 calc . .
H72C H -0.2488 -0.1164 0.2394 0.099 Uiso 1 calc . .
O73 O -0.15310(18) -0.1351(2) 0.30545(14) 0.0529(11) Uani 1 d . .
C74 C -0.1366(3) -0.1112(6) 0.3484(3) 0.101(4) Uani 1 d . .
H74A H -0.1537 -0.1351 0.3639 0.152 Uiso 1 calc . .
H74B H -0.1437 -0.0632 0.348 0.152 Uiso 1 calc . .
H74C H -0.1007 -0.1184 0.3634 0.152 Uiso 1 calc . .
O75 O -0.1149(2) -0.2090(2) 0.24992(19) 0.0727(15) Uani 1 d . .
C76 C -0.1430(6) -0.2621(7) 0.2225(7) 0.229(10) Uani 1 d . .
H76A H -0.1252 -0.3045 0.2322 0.344 Uiso 1 calc . .
H76B H -0.1477 -0.2532 0.1923 0.344 Uiso 1 calc . .
H76C H -0.1754 -0.2651 0.2242 0.344 Uiso 1 calc . .
O1 O -0.1119(4) 0.5805(6) 0.3513(4) 0.177(4) Uiso 1 d . .
C1 C -0.1528(8) 0.6063(12) 0.3582(8) 0.287(12) Uiso 1 d . .
H1A H -0.1758 0.5699 0.3565 0.43 Uiso 1 calc . .
H1B H -0.1698 0.6398 0.3359 0.43 Uiso 1 calc . .
H1C H -0.1411 0.6271 0.3871 0.43 Uiso 1 calc . .
O2 O -0.1097(6) 0.5850(8) 0.1860(5) 0.114(5) Uiso 0.5 d . .
O5 O -0.2380(3) -0.1763(4) 0.1278(3) 0.124(3) Uiso 1 d . .
C5 C -0.2114(7) -0.1977(9) 0.1004(6) 0.203(7) Uiso 1 d . .
H5A H -0.2322 -0.229 0.0779 0.304 Uiso 1 calc . .
H5B H -0.1803 -0.2198 0.1188 0.304 Uiso 1 calc . .
H5C H -0.2041 -0.1585 0.0864 0.304 Uiso 1 calc . .
C44 C 0.0914(8) 0.2874(9) 0.0733(7) 0.287(12) Uani 1 d . .
H44A H 0.1079 0.3116 0.0574 0.43 Uiso 1 calc . .
H44B H 0.1156 0.2768 0.1027 0.43 Uiso 1 calc . .
H44C H 0.065 0.3153 0.0752 0.43 Uiso 1 calc . .
C2 C -0.1585(8) 0.5870(14) 0.1613(8) 0.146(10) Uiso 0.5 d . .
H2A H -0.1733 0.5435 0.1623 0.219 Uiso 0.5 calc . .
H2B H -0.1639 0.5974 0.1311 0.219 Uiso 0.5 calc . .
H2C H -0.1739 0.6216 0.1724 0.219 Uiso 0.5 calc . .
O4 O -0.0795(12) -0.2859(16) 0.3238(11) 0.270(14) Uiso 0.5 d . .
C4 C -0.0409(13) -0.2693(17) 0.3667(11) 0.183(13) Uiso 0.5 d . .
O3 O 0.1716(10) 0.1021(12) 0.0668(8) 0.189(9) Uiso 0.5 d . .
C3 C 0.2079(12) 0.0715(16) 0.0950(11) 0.170(12) Uiso 0.5 d . .
H3A H 0.1963 0.0448 0.1136 0.255 Uiso 0.5 calc . .
H3B H 0.2325 0.1041 0.1129 0.255 Uiso 0.5 calc . .
H3C H 0.223 0.0421 0.0803 0.255 Uiso 0.5 calc . .
O6 O -0.2443(12) 0.5083(16) 0.0147(10) 0.260(13) Uiso 0.5 d . .
C6 C -0.2087(14) 0.5525(18) 0.0109(14) 0.200(16) Uiso 0.5 d . .
O7 O -0.3699(15) 0.029(2) 0.0389(13) 0.340(19) Uiso 0.5 d . .
C7 C -0.3488(14) -0.0020(19) 0.0123(12) 0.194(14) Uiso 0.5 d . .
O8 O 0.1487(16) 0.215(2) 0.0178(14) 0.35(2) Uiso 0.5 d . .
C8 C 0.1161(16) 0.248(2) -0.0209(14) 0.228(18) Uiso 0.5 d . .
O9 O -0.0315(9) 0.5673(12) 0.4322(9) 0.201(10) Uiso 0.5 d . .
C9 C -0.027(2) 0.584(3) 0.474(2) 0.32(3) Uiso 0.5 d . .
O10 O 0 -0.2467(14) 0.25 0.162(10) Uiso 0.5 d . .
C10 C -0.0202(13) -0.2620(18) 0.2801(10) 0.080(10) Uiso 0.25 d . .
O1S O -0.0613(12) 0.6454(14) 0.1444(11) 0.235(12) Uiso 0.5 d . .
C1S C -0.073(2) 0.622(3) 0.1018(13) 0.27(2) Uiso 0.5 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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C18 W1 C16 78.3(5) . .
C18 W1 C13 69.7(3) . 2
C16 W1 C13 120.5(4) . 2
C18 W1 C14 86.8(4) . .
C16 W1 C14 144.8(3) . .
C13 W1 C14 82.4(2) 2 .
C18 W1 C15 146.1(3) . .
C16 W1 C15 81.5(4) . .
C13 W1 C15 144.1(2) 2 .
C14 W1 C15 94.5(2) . .
C18 W1 C11 138.3(3) . .
C16 W1 C11 136.1(3) . .
C13 W1 C11 71.43(19) 2 .
C14 W1 C11 73.72(19) . .
C15 W1 C11 73.4(2) . .
C18 W1 C12 109.8(3) . .
C16 W1 C12 70.6(3) . .
C13 W1 C12 75.1(2) 2 .
C14 W1 C12 144.5(2) . .
C15 W1 C12 88.3(2) . .
C11 W1 C12 73.3(2) . .
C18 W1 C17 73.5(3) . .
C16 W1 C17 72.2(3) . .
C13 W1 C17 136.4(2) 2 .
C14 W1 C17 73.0(2) . .
C15 W1 C17 74.6(2) . .
C11 W1 C17 131.1(2) . .
C12 W1 C17 140.9(2) . .
C26 W2 C25 90.4(2) . .
C26 W2 C24 105.5(2) . 2
C25 W2 C24 145.34(19) . 2
C26 W2 C22 146.6(2) . .
C25 W2 C22 97.9(2) . .
C24 W2 C22 85.7(2) 2 .
C26 W2 C27 75.2(3) . .
C25 W2 C27 144.4(2) . .
C24 W2 C27 70.3(2) 2 .
C22 W2 C27 79.4(2) . .
C26 W2 C21 141.3(2) . .
C25 W2 C21 73.67(19) . .
C24 W2 C21 74.9(2) 2 .
C22 W2 C21 71.76(19) . .
C27 W2 C21 135.9(2) . .
C26 W2 C28 77.3(2) . .
C25 W2 C28 72.1(2) . .
C24 W2 C28 140.8(2) 2 .
C22 W2 C28 74.7(2) . .
C27 W2 C28 73.0(2) . .
C21 W2 C28 127.3(2) . .
C26 W2 C23 70.5(2) . .
C25 W2 C23 78.3(2) . .
C24 W2 C23 78.4(2) 2 .
C22 W2 C23 142.83(19) . .
C27 W2 C23 124.5(2) . .
C21 W2 C23 71.74(18) . .
C28 W2 C23 135.7(2) . .
C37 W3 C36 76.9(4) . .
C37 W3 C31 140.5(2) . .
C36 W3 C31 134.5(3) . .
C37 W3 C33 105.1(3) . .
C36 W3 C33 70.0(2) . .
C31 W3 C33 74.25(19) . .
C37 W3 C32 146.2(2) . 2
C36 W3 C32 79.6(3) . 2
C31 W3 C32 72.60(19) . 2
C33 W3 C32 89.1(2) . 2
C37 W3 C38 74.8(3) . .
C36 W3 C38 72.2(2) . .
C31 W3 C38 130.6(2) . .
C33 W3 C38 141.1(2) . .
C32 W3 C38 75.0(2) 2 .
C37 W3 C34 91.1(3) . .
C36 W3 C34 144.0(2) . .
C31 W3 C34 74.11(19) . .
C33 W3 C34 145.7(2) . .
C32 W3 C34 93.8(2) 2 .
C38 W3 C34 71.9(2) . .
C37 W3 C35 70.1(2) . .
C36 W3 C35 124.5(3) . .
C31 W3 C35 71.4(2) . .
C33 W3 C35 77.1(2) . .
C32 W3 C35 143.7(2) 2 .
C38 W3 C35 134.5(2) . .
C34 W3 C35 80.7(2) . .
N31 Fe1 N31 88.3(2) 2 .
N31 Fe1 N21 89.47(17) 2 .
N31 Fe1 N21 93.33(17) . .
N31 Fe1 N21 93.33(17) 2 2
N31 Fe1 N21 89.47(17) . 2
N21 Fe1 N21 176.1(2) . 2
N31 Fe1 N11 88.28(18) 2 2
N31 Fe1 N11 174.87(17) . 2
N21 Fe1 N11 90.45(17) . 2
N21 Fe1 N11 86.93(17) 2 2
N31 Fe1 N11 174.87(17) 2 .
N31 Fe1 N11 88.28(18) . .
N21 Fe1 N11 86.93(17) . .
N21 Fe1 N11 90.44(17) 2 .
N11 Fe1 N11 95.4(2) 2 .
O63 Fe2 N13 175.29(19) . .
O63 Fe2 O65 85.8(2) . .
N13 Fe2 O65 91.3(2) . .
O63 Fe2 N12 87.99(19) . .
N13 Fe2 N12 95.80(19) . .
O65 Fe2 N12 90.7(2) . .
O63 Fe2 N22 90.70(19) . .
N13 Fe2 N22 92.0(2) . .
O65 Fe2 N22 176.0(2) . .
N12 Fe2 N22 91.1(2) . .
O63 Fe2 O61 86.9(2) . .
N13 Fe2 O61 89.2(2) . .
O65 Fe2 O61 86.4(2) . .
N12 Fe2 O61 174.3(2) . .
N22 Fe2 O61 91.4(2) . .
O75 Fe3 O71 89.6(2) . .
O75 Fe3 N32 89.7(2) . .
O71 Fe3 N32 178.87(19) . .
O75 Fe3 N33 90.2(2) . .
O71 Fe3 N33 89.46(19) . .
N32 Fe3 N33 91.42(19) . .
O75 Fe3 N23 173.8(2) . .
O71 Fe3 N23 89.49(18) . .
N32 Fe3 N23 91.12(19) . .
N33 Fe3 N23 95.95(19) . .
O75 Fe3 O73 84.4(2) . .
O71 Fe3 O73 87.75(18) . .
N32 Fe3 O73 91.31(18) . .
N33 Fe3 O73 173.96(18) . .
N23 Fe3 O73 89.37(18) . .
O43 Fe4 O41 86.9(2) . .
O43 Fe4 N24 90.5(2) . .
O41 Fe4 N24 174.23(19) . .
O43 Fe4 O45 84.3(2) . .
O41 Fe4 O45 85.95(19) . .
N24 Fe4 O45 88.7(2) . .
O43 Fe4 N14 90.3(2) . .
O41 Fe4 N14 91.40(18) . .
N24 Fe4 N14 93.8(2) . .
O45 Fe4 N14 174.1(2) . .
O43 Fe4 N34 176.8(2) . .
O41 Fe4 N34 90.8(2) . .
N24 Fe4 N34 91.6(2) . .
O45 Fe4 N34 93.3(2) . .
N14 Fe4 N34 92.0(2) . .
N25 Fe5 O55 90.9(2) . .
N25 Fe5 N15 91.0(2) . .
O55 Fe5 N15 178.1(2) . .
N25 Fe5 O53 90.35(18) . .
O55 Fe5 O53 88.8(2) . .
N15 Fe5 O53 90.9(2) . .
N25 Fe5 N35 95.19(19) . .
O55 Fe5 N35 88.7(2) . .
N15 Fe5 N35 91.4(2) . .
O53 Fe5 N35 173.96(19) . .
N25 Fe5 O51 173.7(2) . .
O55 Fe5 O51 84.7(2) . .
N15 Fe5 O51 93.4(2) . .
O53 Fe5 O51 85.0(2) . .
N35 Fe5 O51 89.3(2) . .
N11 C11 W1 177.0(5) . .
C11 N11 Fe1 175.6(4) . .
N12 C12 W1 177.1(5) . .
C12 N12 Fe2 178.8(5) . .
N32 C32 W3 177.7(5) . 2
C32 N32 Fe3 172.6(5) . .
N14 C14 W1 177.3(5) . .
C14 N14 Fe4 173.2(5) . .
N15 C15 W1 176.4(5) . .
C15 N15 Fe5 171.2(5) . .
N16 C16 W1 179.5(16) . .
N17 C17 W1 177.3(6) . .
N18 C18 W1 177.6(9) . .
N21 C21 W2 177.8(5) . .
C21 N21 Fe1 176.6(5) . .
N22 C22 W2 176.7(5) . .
C22 N22 Fe2 173.9(5) . .
N23 C23 W2 177.0(5) . .
C23 N23 Fe3 175.7(5) . .
N24 C24 W2 175.7(5) . 2
C24 N24 Fe4 173.7(5) . .
N25 C25 W2 176.8(5) . .
C25 N25 Fe5 172.1(5) . .
N26 C26 W2 179.1(7) . .
N27 C27 W2 179.4(8) . .
N28 C28 W2 177.4(6) . .
N31 C31 W3 178.8(5) . .
C31 N31 Fe1 178.8(5) . .
N13 C13 W1 178.8(5) . 2
C13 N13 Fe2 176.6(5) . .
N33 C33 W3 176.7(5) . .
C33 N33 Fe3 174.6(5) . .
N34 C34 W3 177.1(5) . .
C34 N34 Fe4 170.7(5) . .
N35 C35 W3 177.9(6) . .
C35 N35 Fe5 177.5(6) . .
N36 C36 W3 178.3(10) . .
N37 C37 W3 178.6(13) . .
N38 C38 W3 179.3(6) . .
C42 O41 Fe4 129.5(5) . .
C44 O43 Fe4 127.0(9) . .
C46 O45 Fe4 132.8(6) . .
C52A O51 Fe5 125.8(10) . .
C52B O51 Fe5 123.2(10) . .
C54 O53 Fe5 127.0(4) . .
C56 O55 Fe5 122.6(6) . .
C62 O61 Fe2 121.4(5) . .
C64 O63 Fe2 126.9(4) . .
C66 O65 Fe2 128.6(7) . .
C72 O71 Fe3 127.1(4) . .
C74 O73 Fe3 127.9(4) . .
C76 O75 Fe3 133.6(7) . .
C10 O10 C10 155(4) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C18 2.120(8) .
W1 C16 2.143(8) .
W1 C13 2.144(6) 2
W1 C14 2.146(6) .
W1 C15 2.151(6) .
W1 C11 2.162(5) .
W1 C12 2.164(6) .
W1 C17 2.174(6) .
W2 C26 2.133(6) .
W2 C25 2.149(5) .
W2 C24 2.154(6) 2
W2 C22 2.156(5) .
W2 C27 2.157(6) .
W2 C21 2.163(5) .
W2 C28 2.171(6) .
W2 C23 2.174(5) .
W3 C37 2.140(7) .
W3 C36 2.143(7) .
W3 C31 2.157(5) .
W3 C33 2.160(5) .
W3 C32 2.163(6) 2
W3 C38 2.168(6) .
W3 C34 2.170(6) .
W3 C35 2.171(6) .
Fe1 N31 2.071(4) 2
Fe1 N31 2.071(4) .
Fe1 N21 2.082(4) .
Fe1 N21 2.082(4) 2
Fe1 N11 2.083(4) 2
Fe1 N11 2.083(4) .
Fe2 O63 2.108(4) .
Fe2 N13 2.111(5) .
Fe2 O65 2.115(5) .
Fe2 N12 2.121(5) .
Fe2 N22 2.126(5) .
Fe2 O61 2.148(5) .
Fe3 O75 2.117(5) .
Fe3 O71 2.117(4) .
Fe3 N32 2.118(5) .
Fe3 N33 2.134(5) .
Fe3 N23 2.135(5) .
Fe3 O73 2.155(4) .
Fe4 O43 2.109(5) .
Fe4 O41 2.115(4) .
Fe4 N24 2.124(5) .
Fe4 O45 2.127(4) .
Fe4 N14 2.128(5) .
Fe4 N34 2.135(5) .
Fe5 N25 2.110(5) .
Fe5 O55 2.117(5) .
Fe5 N15 2.120(5) .
Fe5 O53 2.124(4) .
Fe5 N35 2.125(5) .
Fe5 O51 2.129(5) .
C11 N11 1.134(6) .
C12 N12 1.132(7) .
C32 N32 1.140(7) .
C32 W3 2.163(6) 2
C14 N14 1.141(7) .
C15 N15 1.163(7) .
C16 N16 1.120(10) .
C17 N17 1.151(7) .
C18 N18 1.145(11) .
C21 N21 1.126(7) .
C22 N22 1.135(7) .
C23 N23 1.135(6) .
C24 N24 1.140(7) .
C24 W2 2.155(6) 2
C25 N25 1.144(7) .
C26 N26 1.159(8) .
C27 N27 1.147(8) .
C28 N28 1.144(7) .
C31 N31 1.140(6) .
C13 N13 1.151(7) .
C13 W1 2.144(6) 2
C33 N33 1.142(7) .
C34 N34 1.133(7) .
C35 N35 1.127(7) .
C36 N36 1.157(9) .
C37 N37 1.117(9) .
C38 N38 1.148(7) .
O41 C42 1.379(9) .
O43 C44 1.419(15) .
O45 C46 1.367(11) .
O51 C52A 1.418(14) .
O51 C52B 1.449(14) .
O53 C54 1.417(9) .
O55 C56 1.469(11) .
O61 C62 1.443(11) .
O63 C64 1.420(9) .
O65 C66 1.426(13) .
O71 C72 1.402(7) .
O73 C74 1.377(9) .
O75 C76 1.401(13) .
O1 C1 1.381(15) .
O2 C2 1.313(16) .
O5 C5 1.459(17) .
O4 C4 1.437(18) .
O3 C3 1.24(3) .
O6 C6 1.386(18) .
O7 C7 1.392(19) .
O8 C8 1.399(19) .
O9 C9 1.36(6) .
O10 C10 1.365(18) .
O10 C10 1.365(18) 2
O1S C1S 1.381(19) .
