#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:13:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178840 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/94/4109408.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_4109408
loop_
_publ_author_name
'Mikhail Shatruk'
'Alina Dragulescu-Andrasi'
'Kristen Chambers'
'Sebastian A. Stoian'
'Emile L. Bominaar'
'Catalina Achim'
'Kim R. Dunbar'
_publ_contact_author_address
; 
Department of Chemistry
Texas A&M University
PO Box 30012 
College Station 
Texas 77842-3012 
USA
;
_publ_contact_author_email       dunbar@mail.chem.tamu.edu
_publ_contact_author_fax         (979)8457177
_publ_contact_author_name        'Dunbar, Kim R.'
_publ_contact_author_phone       (979)8625235
_publ_section_title
;
 Properties of Prussian Blue Materials Manifested in Molecular Complexes:
 Observation of Cyanide Linkage Isomerism and Spin-Crossover Behavior in
 Pentanuclear Cyanide Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6104
_journal_page_last               6116
_journal_paper_doi               10.1021/ja066273x
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C108 H96 Cr2 Fe3 N24'
_chemical_formula_weight         2001.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   24.8535(12)
_cell_length_b                   24.8535(12)
_cell_length_c                   20.228(2)
_cell_measurement_reflns_used    479
_cell_measurement_temperature    150(2)
_cell_volume                     10820.8(13)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'profile data from 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  0.0920
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            87889
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.9763
_exptl_absorpt_correction_T_min  0.8930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            'burgundy red'
_exptl_crystal_density_diffrn    0.922
_exptl_crystal_description       block
_exptl_crystal_F_000             3114
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         14746
_refine_ls_number_restraints     371
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1379P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2199
_reflns_number_gt                10442
_reflns_number_total             14746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066273xsi20060829_022543.cif
_cod_data_source_block           z:\x-ray\ms090\work\p32_21
_cod_original_cell_volume        10820.6(13)
_cod_database_code               4109408
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -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
Fe1 Fe 0.22278(4) 0.32382(4) -0.12396(5) 0.0515(3) Uani 1 1 d .
Fe2 Fe 0.49853(4) 0.49853(4) 0.0000 0.0298(2) Uani 1 2 d S
Cr1 Cr 0.28695(4) 0.40436(4) 0.10629(4) 0.0311(2) Uani 1 1 d .
N1 N 0.24772(19) 0.3524(2) 0.0224(3) 0.0468(13) Uani 1 1 d .
N2 N 0.3676(2) 0.45260(19) 0.0534(2) 0.0367(9) Uani 1 1 d U
N3 N 0.3166(2) 0.3410(3) 0.1307(3) 0.0550(14) Uani 1 1 d .
N7 N 0.2436(3) 0.4964(3) 0.0461(3) 0.0778(19) Uani 1 1 d .
N8 N 0.1675(3) 0.3222(3) 0.1980(4) 0.085(2) Uani 1 1 d .
N9 N 0.3507(3) 0.4857(4) 0.2382(3) 0.0812(19) Uani 1 1 d .
N13 N 0.1765(3) 0.2328(3) -0.1102(3) 0.0722(18) Uani 1 1 d .
N14 N 0.1407(3) 0.3141(3) -0.1104(3) 0.0657(16) Uani 1 1 d .
N15 N 0.2101(3) 0.3186(3) -0.2208(3) 0.0715(18) Uani 1 1 d .
N16 N 0.2650(2) 0.4131(2) -0.1427(2) 0.0486(12) Uani 1 1 d .
N17 N 0.4829(2) 0.51878(19) -0.0902(2) 0.0367(10) Uani 1 1 d .
N18 N 0.5241(2) 0.5862(2) 0.0155(2) 0.0421(11) Uani 1 1 d .
C1 C 0.2372(2) 0.3375(2) -0.0309(3) 0.0358(12) Uani 1 1 d .
C2 C 0.41551(18) 0.47278(18) 0.02713(19) 0.0157(8) Uani 1 1 d U
C3 C 0.3239(2) 0.2998(2) 0.1338(2) 0.0289(11) Uani 1 1 d .
C7 C 0.2583(2) 0.4643(2) 0.0716(3) 0.0363(12) Uani 1 1 d .
C8 C 0.2099(3) 0.3520(3) 0.1653(4) 0.0551(16) Uani 1 1 d .
C9 C 0.3271(3) 0.4573(3) 0.1889(3) 0.0469(14) Uani 1 1 d .
C13 C 0.1126(4) 0.2092(5) -0.1026(5) 0.093(3) Uani 1 1 d U
C14 C 0.0942(4) 0.2539(5) -0.0989(5) 0.089(2) Uani 1 1 d U
C15 C 0.1956(4) 0.1913(4) -0.1060(5) 0.086(2) Uani 1 1 d U
H15 H 0.2391 0.2069 -0.1032 0.103 Uiso 1 1 calc R
C16 C 0.1589(5) 0.1304(5) -0.1055(6) 0.111(3) Uani 1 1 d U
C17 C 0.0939(5) 0.1061(6) -0.0976(7) 0.131(3) Uani 1 1 d U
C18 C 0.0706(6) 0.1466(6) -0.0929(7) 0.130(3) Uani 1 1 d U
C19 C 0.0069(6) 0.1302(7) -0.0824(8) 0.142(4) Uani 1 1 d U
H19 H -0.0242 0.0876 -0.0799 0.170 Uiso 1 1 calc R
C20 C -0.0096(6) 0.1752(6) -0.0760(7) 0.139(4) Uani 1 1 d U
H20 H -0.0513 0.1629 -0.0648 0.167 Uiso 1 1 calc R
C21 C 0.0322(4) 0.2374(5) -0.0852(5) 0.094(3) Uani 1 1 d U
C22 C 0.0165(5) 0.2848(5) -0.0778(5) 0.098(3) Uani 1 1 d U
C23 C 0.0629(5) 0.3458(5) -0.0906(5) 0.087(2) Uani 1 1 d U
C24 C 0.1240(4) 0.3593(4) -0.1041(4) 0.078(2) Uani 1 1 d U
H24 H 0.1553 0.4015 -0.1091 0.094 Uiso 1 1 calc R
C25 C 0.1870(5) 0.0870(5) -0.0974(7) 0.122(4) Uani 1 1 d U
H25A H 0.1664 0.0519 -0.1281 0.184 Uiso 1 1 calc R
H25B H 0.1806 0.0713 -0.0519 0.184 Uiso 1 1 calc R
H25C H 0.2316 0.1104 -0.1070 0.184 Uiso 1 1 calc R
C26 C 0.0538(7) 0.0358(6) -0.0873(8) 0.165(5) Uani 1 1 d U
H26A H 0.0684 0.0143 -0.1166 0.248 Uiso 1 1 calc R
H26B H 0.0104 0.0225 -0.0975 0.248 Uiso 1 1 calc R
H26C H 0.0571 0.0256 -0.0412 0.248 Uiso 1 1 calc R
C27 C -0.0494(4) 0.2714(5) -0.0643(5) 0.104(3) Uani 1 1 d U
H27A H -0.0495 0.3107 -0.0607 0.156 Uiso 1 1 calc R
H27B H -0.0644 0.2482 -0.0228 0.156 Uiso 1 1 calc R
H27C H -0.0766 0.2467 -0.1006 0.156 Uiso 1 1 calc R
C28 C 0.0553(6) 0.4033(6) -0.0890(6) 0.109(3) Uani 1 1 d U
H28A H 0.0888 0.4368 -0.1146 0.164 Uiso 1 1 calc R
H28B H 0.0573 0.4169 -0.0432 0.164 Uiso 1 1 calc R
H28C H 0.0151 0.3931 -0.1083 0.164 Uiso 1 1 calc R
C29 C 0.2348(4) 0.3771(4) -0.2513(4) 0.076(2) Uani 1 1 d U
C30 C 0.2628(4) 0.4266(4) -0.2083(4) 0.0709(19) Uani 1 1 d U
C31 C 0.1829(5) 0.2690(5) -0.2611(5) 0.098(3) Uani 1 1 d U
H31 H 0.1664 0.2286 -0.2427 0.117 Uiso 1 1 calc R
C32 C 0.1783(6) 0.2751(6) -0.3290(6) 0.115(3) Uani 1 1 d U
C33 C 0.2032(6) 0.3324(7) -0.3607(6) 0.124(3) Uani 1 1 d U
C34 C 0.2284(5) 0.3832(6) -0.3196(5) 0.098(3) Uani 1 1 d U
C35 C 0.2571(6) 0.4512(6) -0.3449(5) 0.115(3) Uani 1 1 d U
H35 H 0.2556 0.4593 -0.3905 0.138 Uiso 1 1 calc R
C36 C 0.2822(6) 0.4947(6) -0.3046(5) 0.104(3) Uani 1 1 d U
H36 H 0.2980 0.5357 -0.3211 0.124 Uiso 1 1 calc R
C37 C 0.2894(5) 0.4875(5) -0.2320(4) 0.084(2) Uani 1 1 d U
C38 C 0.3193(4) 0.5386(4) -0.1851(4) 0.0726(19) Uani 1 1 d U
C39 C 0.3248(3) 0.5254(3) -0.1212(3) 0.0496(14) Uani 1 1 d U
C40 C 0.2961(3) 0.4626(3) -0.1044(3) 0.0492(14) Uani 1 1 d U
H40 H 0.2992 0.4542 -0.0592 0.059 Uiso 1 1 calc R
C41 C 0.1534(8) 0.2227(7) -0.3742(6) 0.164(6) Uani 1 1 d U
H41A H 0.1638 0.2380 -0.4197 0.245 Uiso 1 1 calc R
H41B H 0.1081 0.1984 -0.3693 0.245 Uiso 1 1 calc R
H41C H 0.1715 0.1965 -0.3641 0.245 Uiso 1 1 calc R
C42 C 0.2019(8) 0.3418(7) -0.4381(5) 0.160(6) Uani 1 1 d U
H42A H 0.2407 0.3484 -0.4578 0.241 Uiso 1 1 calc R
H42B H 0.1972 0.3781 -0.4467 0.241 Uiso 1 1 calc R
H42C H 0.1668 0.3048 -0.4576 0.241 Uiso 1 1 calc R
C43 C 0.3456(5) 0.6061(4) -0.2088(4) 0.087(3) Uani 1 1 d U
H43A H 0.3665 0.6346 -0.1720 0.130 Uiso 1 1 calc R
H43B H 0.3115 0.6117 -0.2249 0.130 Uiso 1 1 calc R
H43C H 0.3754 0.6149 -0.2447 0.130 Uiso 1 1 calc R
C44 C 0.3556(4) 0.5736(3) -0.0716(4) 0.0676(19) Uani 1 1 d U
H44A H 0.3931 0.6084 -0.0906 0.101 Uiso 1 1 calc R
H44B H 0.3670 0.5567 -0.0337 0.101 Uiso 1 1 calc R
H44C H 0.3274 0.5881 -0.0569 0.101 Uiso 1 1 calc R
C45 C 0.4996(3) 0.5798(2) -0.0982(3) 0.0420(13) Uani 1 1 d .
C46 C 0.5228(3) 0.6155(3) -0.0403(3) 0.0501(15) Uani 1 1 d .
C47 C 0.4598(3) 0.4824(3) -0.1421(3) 0.0413(12) Uani 1 1 d .
H47 H 0.4484 0.4400 -0.1373 0.050 Uiso 1 1 calc R
C48 C 0.4508(4) 0.5019(4) -0.2039(4) 0.0620(18) Uani 1 1 d .
C49 C 0.4725(4) 0.5668(4) -0.2125(4) 0.066(2) Uani 1 1 d .
C50 C 0.4959(4) 0.6053(3) -0.1557(4) 0.0656(19) Uani 1 1 d .
C51 C 0.5128(5) 0.6701(5) -0.1566(5) 0.095(3) Uani 1 1 d .
H51 H 0.5085 0.6877 -0.1965 0.113 Uiso 1 1 calc R
C52 C 0.5347(5) 0.7066(4) -0.1016(5) 0.093(3) Uani 1 1 d .
H52 H 0.5466 0.7493 -0.1049 0.112 Uiso 1 1 calc R
C53 C 0.5404(4) 0.6829(3) -0.0396(4) 0.071(2) Uani 1 1 d .
C54 C 0.5614(4) 0.7145(4) 0.0175(5) 0.080(2) Uani 1 1 d .
C55 C 0.5658(4) 0.6832(4) 0.0746(5) 0.083(3) Uani 1 1 d .
C56 C 0.5439(3) 0.6203(3) 0.0720(4) 0.0621(18) Uani 1 1 d .
H56 H 0.5426 0.5995 0.1119 0.075 Uiso 1 1 calc R
C57 C 0.4210(4) 0.4544(3) -0.2585(3) 0.071(2) Uani 1 1 d .
H57A H 0.4147 0.4142 -0.2433 0.107 Uiso 1 1 calc R
H57B H 0.4482 0.4680 -0.2974 0.107 Uiso 1 1 calc R
H57C H 0.3809 0.4503 -0.2702 0.107 Uiso 1 1 calc R
C58 C 0.4696(5) 0.5887(4) -0.2804(4) 0.084(3) Uani 1 1 d .
H58A H 0.4751 0.6305 -0.2780 0.126 Uiso 1 1 calc R
H58B H 0.4291 0.5603 -0.3003 0.126 Uiso 1 1 calc R
H58C H 0.5027 0.5896 -0.3077 0.126 Uiso 1 1 calc R
C59 C 0.5804(7) 0.7826(5) 0.0167(6) 0.133(5) Uani 1 1 d .
H59A H 0.5708 0.7934 -0.0267 0.199 Uiso 1 1 calc R
H59B H 0.6251 0.8078 0.0251 0.199 Uiso 1 1 calc R
H59C H 0.5575 0.7907 0.0510 0.199 Uiso 1 1 calc R
C60 C 0.5894(6) 0.7168(5) 0.1396(6) 0.125(4) Uani 1 1 d .
H60A H 0.5809 0.6865 0.1748 0.188 Uiso 1 1 calc R
H60B H 0.5684 0.7403 0.1496 0.188 Uiso 1 1 calc R
H60C H 0.6343 0.7454 0.1365 0.188 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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Fe1 C3 90.2(2) . 6
C1 Fe1 N14 88.6(2) . .
C3 Fe1 N14 173.5(3) 6 .
C1 Fe1 N16 92.4(2) . .
C3 Fe1 N16 90.6(2) 6 .
N14 Fe1 N16 95.9(2) . .
C1 Fe1 N13 90.9(3) . .
C3 Fe1 N13 91.4(2) 6 .
N14 Fe1 N13 82.2(3) . .
N16 Fe1 N13 176.2(2) . .
C1 Fe1 N15 174.2(3) . .
C3 Fe1 N15 91.3(2) 6 .
N14 Fe1 N15 90.5(3) . .
N16 Fe1 N15 82.0(2) . .
N13 Fe1 N15 94.7(3) . .
C2 Fe2 C2 89.9(2) 6 .
C2 Fe2 N18 91.27(18) 6 6
C2 Fe2 N18 172.41(19) . 6
C2 Fe2 N18 172.40(19) 6 .
C2 Fe2 N18 91.27(18) . .
N18 Fe2 N18 88.6(3) 6 .
C2 Fe2 N17 91.91(18) 6 6
C2 Fe2 N17 90.43(17) . 6
N18 Fe2 N17 82.03(19) 6 6
N18 Fe2 N17 95.59(19) . 6
C2 Fe2 N17 90.43(17) 6 .
C2 Fe2 N17 91.91(18) . .
N18 Fe2 N17 95.59(19) 6 .
N18 Fe2 N17 82.03(19) . .
N17 Fe2 N17 176.7(3) 6 .
N2 Cr1 C9 91.8(2) . .
N2 Cr1 N1 87.37(18) . .
C9 Cr1 N1 179.0(2) . .
N2 Cr1 C7 89.40(18) . .
C9 Cr1 C7 92.6(2) . .
N1 Cr1 C7 86.9(2) . .
N2 Cr1 C8 174.3(2) . .
C9 Cr1 C8 86.2(3) . .
N1 Cr1 C8 94.7(2) . .
C7 Cr1 C8 96.0(2) . .
N2 Cr1 N3 87.38(19) . .
C9 Cr1 N3 92.8(2) . .
N1 Cr1 N3 87.54(19) . .
C7 Cr1 N3 173.7(2) . .
C8 Cr1 N3 87.4(2) . .
C1 N1 Cr1 162.5(5) . .
C2 N2 Cr1 168.9(4) . .
C3 N3 Cr1 165.6(5) . .
C15 N13 C13 115.8(7) . .
C15 N13 Fe1 131.6(6) . .
C13 N13 Fe1 112.5(6) . .
C14 N14 C24 115.9(7) . .
C14 N14 Fe1 114.6(5) . .
C24 N14 Fe1 129.2(6) . .
C31 N15 C29 116.2(8) . .
C31 N15 Fe1 130.6(7) . .
C29 N15 Fe1 113.1(5) . .
C40 N16 C30 114.4(6) . .
C40 N16 Fe1 132.1(4) . .
C30 N16 Fe1 113.5(5) . .
C47 N17 C45 117.0(5) . .
C47 N17 Fe2 129.4(4) . .
C45 N17 Fe2 113.7(4) . .
C46 N18 C56 117.7(5) . .
C46 N18 Fe2 112.5(4) . .
C56 N18 Fe2 129.8(4) . .
N1 C1 Fe1 172.1(5) . .
N2 C2 Fe2 167.7(4) . .
N3 C3 Fe1 167.8(5) . 6
N7 C7 Cr1 173.2(5) . .
N8 C8 Cr1 178.7(6) . .
N9 C9 Cr1 176.7(6) . .
C18 C13 N13 123.1(9) . .
C18 C13 C14 121.5(10) . .
N13 C13 C14 115.2(8) . .
N14 C14 C13 115.1(8) . .
N14 C14 C21 123.3(8) . .
C13 C14 C21 121.6(9) . .
C16 C15 N13 125.3(9) . .
C15 C16 C17 118.3(10) . .
C15 C16 C25 120.2(9) . .
C17 C16 C25 120.0(10) . .
C18 C17 C16 119.6(11) . .
C18 C17 C26 123.2(11) . .
C16 C17 C26 116.9(11) . .
C13 C18 C17 116.7(11) . .
C13 C18 C19 116.3(12) . .
C17 C18 C19 126.9(12) . .
C20 C19 C18 121.1(13) . .
C19 C20 C21 122.3(12) . .
C20 C21 C14 116.9(10) . .
C20 C21 C22 123.4(10) . .
C14 C21 C22 119.6(10) . .
C23 C22 C21 117.5(9) . .
C23 C22 C27 119.0(9) . .
C21 C22 C27 123.2(10) . .
C22 C23 C24 120.0(9) . .
C22 C23 C28 126.2(9) . .
C24 C23 C28 113.8(9) . .
N14 C24 C23 123.4(9) . .
C30 C29 C34 123.8(9) . .
C30 C29 N15 114.3(8) . .
C34 C29 N15 121.9(8) . .
C29 C30 N16 117.0(8) . .
C29 C30 C37 120.4(8) . .
N16 C30 C37 122.6(7) . .
N15 C31 C32 122.0(10) . .
C31 C32 C33 123.2(10) . .
C31 C32 C41 123.1(13) . .
C33 C32 C41 113.4(12) . .
C34 C33 C32 115.1(11) . .
C34 C33 C42 119.7(13) . .
C32 C33 C42 125.1(11) . .
C33 C34 C29 121.2(11) . .
C33 C34 C35 123.3(10) . .
C29 C34 C35 115.2(9) . .
C36 C35 C34 119.2(10) . .
C35 C36 C37 125.0(11) . .
C30 C37 C38 118.7(8) . .
C30 C37 C36 116.3(8) . .
C38 C37 C36 124.9(9) . .
C39 C38 C37 118.6(7) . .
C39 C38 C43 121.4(7) . .
C37 C38 C43 120.0(7) . .
C38 C39 C40 116.5(6) . .
C38 C39 C44 122.3(6) . .
C40 C39 C44 121.1(6) . .
N16 C40 C39 129.0(6) . .
C50 C45 N17 124.6(6) . .
C50 C45 C46 121.7(6) . .
N17 C45 C46 113.7(5) . .
N18 C46 C45 117.9(5) . .
N18 C46 C53 121.3(6) . .
C45 C46 C53 120.6(6) . .
N17 C47 C48 124.5(6) . .
C47 C48 C49 117.5(7) . .
C47 C48 C57 118.9(6) . .
C49 C48 C57 123.5(7) . .
C50 C49 C48 117.2(7) . .
C50 C49 C58 125.3(7) . .
C48 C49 C58 117.5(7) . .
C45 C50 C49 118.8(6) . .
C45 C50 C51 118.8(8) . .
C49 C50 C51 122.3(8) . .
C52 C51 C50 121.9(9) . .
C51 C52 C53 122.2(8) . .
C54 C53 C52 127.2(8) . .
C54 C53 C46 118.0(8) . .
C52 C53 C46 114.7(7) . .
C53 C54 C55 119.4(8) . .
C53 C54 C59 117.1(9) . .
C55 C54 C59 123.5(9) . .
C56 C55 C54 119.5(8) . .
C56 C55 C60 119.0(9) . .
C54 C55 C60 121.3(8) . .
N18 C56 C55 123.7(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C1 1.915(6) .
Fe1 C3 1.925(5) 6
Fe1 N14 1.949(6) .
Fe1 N16 1.959(5) .
Fe1 N13 1.979(6) .
Fe1 N15 1.979(6) .
Fe2 C2 1.910(4) 6
Fe2 C2 1.910(4) .
Fe2 N18 1.966(5) 6
Fe2 N18 1.966(5) .
Fe2 N17 1.983(4) 6
Fe2 N17 1.983(4) .
Cr1 N2 2.049(5) .
Cr1 C9 2.052(7) .
Cr1 N1 2.059(6) .
Cr1 C7 2.070(6) .
Cr1 C8 2.071(6) .
Cr1 N3 2.103(6) .
N1 C1 1.126(7) .
N2 C2 1.164(6) .
N3 C3 1.127(7) .
N7 C7 1.153(8) .
N8 C8 1.148(8) .
N9 C9 1.191(9) .
N13 C15 1.335(11) .
N13 C13 1.400(10) .
N14 C14 1.378(11) .
N14 C24 1.385(10) .
N15 C31 1.343(10) .
N15 C29 1.406(11) .
N16 C40 1.328(8) .
N16 C30 1.377(9) .
N17 C47 1.315(7) .
N17 C45 1.367(7) .
N18 C46 1.353(8) .
N18 C56 1.360(8) .
C3 Fe1 1.925(5) 6
C13 C18 1.386(16) .
C13 C14 1.398(12) .
C14 C21 1.411(12) .
C15 C16 1.320(13) .
C16 C17 1.422(15) .
C16 C25 1.560(15) .
C17 C18 1.392(17) .
C17 C26 1.533(17) .
C18 C19 1.439(16) .
C19 C20 1.377(17) .
C20 C21 1.378(16) .
C21 C22 1.421(14) .
C22 C23 1.395(15) .
C22 C27 1.524(13) .
C23 C24 1.409(12) .
C23 C28 1.532(13) .
C29 C30 1.378(11) .
C29 C34 1.408(12) .
C30 C37 1.399(12) .
C31 C32 1.393(14) .
C32 C33 1.393(17) .
C32 C41 1.453(15) .
C33 C34 1.375(14) .
C33 C42 1.585(15) .
C34 C35 1.555(16) .
C35 C36 1.245(14) .
C36 C37 1.502(13) .
C37 C38 1.455(12) .
C38 C39 1.356(10) .
C38 C43 1.542(11) .
C39 C40 1.395(9) .
C39 C44 1.454(9) .
C45 C50 1.349(9) .
C45 C46 1.408(9) .
C46 C53 1.506(9) .
C47 C48 1.397(9) .
C48 C49 1.433(10) .
C48 C57 1.512(10) .
C49 C50 1.420(11) .
C49 C58 1.493(10) .
C50 C51 1.448(11) .
C51 C52 1.364(13) .
C52 C53 1.424(12) .
C53 C54 1.345(12) .
C54 C55 1.427(12) .
C54 C59 1.513(13) .
C55 C56 1.377(10) .
C55 C60 1.508(13) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.035 0.630 -0.113 4689.7 1941.4
