#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:01:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179089 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/51/4305197.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_4305197
loop_
_publ_author_name
'Masayuki Nihei'
'Mayumi Ui'
'Norihisa Hoshino'
'Hiroki Oshio'
_publ_section_title
;
Cyanide-Bridged Iron(II,III) Cube with Multistepped Redox Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6106
_journal_page_last               6108
_journal_paper_doi               10.1021/ic7024582
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C128 H192 B8 Fe8 N72 O18'
_chemical_formula_weight         3560.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.347(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.983(4)
_cell_length_b                   32.249(7)
_cell_length_c                   17.424(4)
_cell_measurement_temperature    200(2)
_cell_volume                     9534(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHLXTL'
_computing_publication_material  'Bruker SHLXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            41870
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.9367
_exptl_absorpt_correction_T_min  0.8261
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         13688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          4.727
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1216P)²+30.4329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.2381
_reflns_number_gt                9489
_reflns_number_total             13688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7024582-file001.cif
_cod_data_source_block           '[Fe8(CN)12(tp)4]2Et2O12DMF4H2O'
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4305197
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.62819(5) 0.48510(3) 0.33258(5) 0.0340(3) Uani 1 1 d . . .
Fe2 Fe 0.70891(5) 0.42271(3) 0.61298(5) 0.0340(3) Uani 1 1 d . . .
Fe3 Fe 0.42752(5) 0.37801(3) 0.55754(5) 0.0342(3) Uani 1 1 d . . .
Fe4 Fe 0.34657(5) 0.44067(3) 0.27738(5) 0.0328(3) Uani 1 1 d . . .
N1 N 0.6804(3) 0.44524(18) 0.5027(4) 0.0376(14) Uani 0.50 1 d P . .
C1' C 0.6804(3) 0.44524(18) 0.5027(4) 0.0376(14) Uani 0.50 1 d P . .
N2 N 0.4557(4) 0.45685(17) 0.2945(3) 0.0341(13) Uani 0.50 1 d P . .
C2' C 0.4557(4) 0.45685(17) 0.2945(3) 0.0341(13) Uani 0.50 1 d P . .
N3 N 0.6019(4) 0.40231(19) 0.5949(3) 0.0394(14) Uani 0.50 1 d P . .
C3' C 0.6019(4) 0.40231(19) 0.5949(3) 0.0394(14) Uani 0.50 1 d P . .
N4 N 0.3768(3) 0.41496(18) 0.3845(4) 0.0386(14) Uani 0.50 1 d P . .
C4' C 0.3768(3) 0.41496(18) 0.3845(4) 0.0386(14) Uani 0.50 1 d P . .
N5 N 0.6875(3) 0.4752(2) 0.6574(3) 0.0367(14) Uani 0.50 1 d P . .
C5' C 0.6875(3) 0.4752(2) 0.6574(3) 0.0367(14) Uani 0.50 1 d P . .
N6 N 0.3236(3) 0.4937(2) 0.3180(3) 0.0340(13) Uani 0.50 1 d P . .
C6' C 0.3236(3) 0.4937(2) 0.3180(3) 0.0340(13) Uani 0.50 1 d P . .
N7 N 0.5951(3) 0.50862(16) 0.2156(3) 0.0352(12) Uani 1 1 d . . .
N8 N 0.6388(3) 0.50088(18) 0.1666(3) 0.0449(14) Uani 1 1 d . . .
N9 N 0.6568(3) 0.43141(16) 0.2831(3) 0.0373(13) Uani 1 1 d . . .
N10 N 0.6957(4) 0.43347(18) 0.2273(4) 0.0479(15) Uani 1 1 d . . .
N11 N 0.7416(3) 0.50416(16) 0.3417(3) 0.0366(13) Uani 1 1 d . . .
N12 N 0.7684(3) 0.49861(19) 0.2775(4) 0.0480(15) Uani 1 1 d . . .
N13 N 0.7426(3) 0.36693(16) 0.5766(3) 0.0385(13) Uani 1 1 d . . .
N14 N 0.8135(4) 0.34961(19) 0.6202(4) 0.0530(16) Uani 1 1 d . . .
N15 N 0.7484(3) 0.39724(17) 0.7289(3) 0.0420(14) Uani 1 1 d . . .
N16 N 0.8182(4) 0.37625(19) 0.7551(4) 0.0573(17) Uani 1 1 d . . .
N17 N 0.8248(3) 0.44086(17) 0.6359(3) 0.0370(13) Uani 1 1 d . . .
N18 N 0.8858(3) 0.41491(18) 0.6733(4) 0.0497(15) Uani 1 1 d . . .
N19 N 0.4461(3) 0.32039(16) 0.5156(3) 0.0374(13) Uani 1 1 d . . .
N20 N 0.4139(4) 0.28560(17) 0.5352(4) 0.0523(16) Uani 1 1 d . . .
N21 N 0.3126(3) 0.35851(16) 0.5337(3) 0.0347(12) Uani 1 1 d . . .
N22 N 0.2967(4) 0.31911(18) 0.5526(4) 0.0511(15) Uani 1 1 d . . .
N23 N 0.4501(3) 0.34804(17) 0.6684(3) 0.0427(14) Uani 1 1 d . . .
N24 N 0.4167(4) 0.31023(18) 0.6720(4) 0.0516(16) Uani 1 1 d . . .
N25 N 0.3088(3) 0.46366(16) 0.1595(3) 0.0347(12) Uani 1 1 d . . .
N26 N 0.2601(3) 0.44108(19) 0.0971(3) 0.0463(15) Uani 1 1 d . . .
N27 N 0.2306(3) 0.42168(16) 0.2507(3) 0.0360(12) Uani 1 1 d . . .
N28 N 0.1908(3) 0.40389(19) 0.1772(4) 0.0482(15) Uani 1 1 d . . .
N29 N 0.3621(3) 0.38551(16) 0.2248(3) 0.0367(13) Uani 1 1 d . . .
N30 N 0.3069(3) 0.37183(18) 0.1551(3) 0.0464(15) Uani 1 1 d . . .
C1 C 0.6635(3) 0.46008(19) 0.4407(4) 0.0376(14) Uani 0.50 1 d P . .
N1' N 0.6635(3) 0.46008(19) 0.4407(4) 0.0376(14) Uani 0.50 1 d P . .
C2 C 0.5195(4) 0.46616(18) 0.3099(3) 0.0364(14) Uani 0.50 1 d P . .
N2' N 0.5195(4) 0.46616(18) 0.3099(3) 0.0364(14) Uani 0.50 1 d P . .
C3 C 0.6071(3) 0.5385(2) 0.3736(3) 0.0361(14) Uani 0.50 1 d P . .
N3' N 0.6071(3) 0.5385(2) 0.3736(3) 0.0361(14) Uani 0.50 1 d P . .
C4 C 0.5387(4) 0.39250(18) 0.5816(3) 0.0384(14) Uani 0.50 1 d P . .
N4' N 0.5387(4) 0.39250(18) 0.5816(3) 0.0384(14) Uani 0.50 1 d P . .
C5 C 0.3968(3) 0.40121(18) 0.4478(4) 0.0378(14) Uani 0.50 1 d P . .
N5' N 0.3968(3) 0.40121(18) 0.4478(4) 0.0378(14) Uani 0.50 1 d P . .
C6 C 0.4049(3) 0.4302(2) 0.6025(3) 0.0386(14) Uani 0.50 1 d P . .
N6' N 0.4049(3) 0.4302(2) 0.6025(3) 0.0386(14) Uani 0.50 1 d P . .
C7 C 0.5331(4) 0.5309(2) 0.1721(4) 0.0461(17) Uani 1 1 d . . .
H7 H 0.4933 0.5403 0.1908 0.055 Uiso 1 1 calc R . .
C8 C 0.5365(5) 0.5380(3) 0.0956(4) 0.055(2) Uani 1 1 d . . .
H8 H 0.5007 0.5529 0.0538 0.066 Uiso 1 1 calc R . .
C9 C 0.6026(5) 0.5189(2) 0.0935(4) 0.056(2) Uani 1 1 d . . .
H9 H 0.6204 0.5182 0.0491 0.067 Uiso 1 1 calc R . .
C10 C 0.6497(5) 0.3914(2) 0.2977(4) 0.0524(19) Uani 1 1 d . . .
H10 H 0.6249 0.3810 0.3327 0.063 Uiso 1 1 calc R . .
C11 C 0.6851(5) 0.3671(3) 0.2524(5) 0.067(2) Uani 1 1 d . . .
H11 H 0.6891 0.3384 0.2521 0.081 Uiso 1 1 calc R . .
C12 C 0.7123(5) 0.3951(3) 0.2089(5) 0.066(2) Uani 1 1 d . . .
H12 H 0.7382 0.3885 0.1723 0.079 Uiso 1 1 calc R . .
C13 C 0.7978(4) 0.5234(2) 0.3985(5) 0.0535(19) Uani 1 1 d . . .
H13 H 0.7947 0.5314 0.4487 0.064 Uiso 1 1 calc R . .
C14 C 0.8630(5) 0.5301(3) 0.3733(6) 0.066(2) Uani 1 1 d . . .
H14 H 0.9105 0.5427 0.4023 0.080 Uiso 1 1 calc R . .
C15 C 0.8410(4) 0.5141(3) 0.2969(6) 0.060(2) Uani 1 1 d . . .
H15 H 0.8719 0.5140 0.2633 0.072 Uiso 1 1 calc R . .
C16 C 0.7100(5) 0.3425(2) 0.5127(5) 0.055(2) Uani 1 1 d . . .
H16 H 0.6617 0.3475 0.4726 0.066 Uiso 1 1 calc R . .
C17 C 0.7582(6) 0.3085(3) 0.5142(6) 0.070(2) Uani 1 1 d . . .
H17 H 0.7484 0.2866 0.4775 0.085 Uiso 1 1 calc R . .
C18 C 0.8233(6) 0.3145(3) 0.5820(6) 0.076(3) Uani 1 1 d . . .
H18 H 0.8672 0.2973 0.5990 0.091 Uiso 1 1 calc R . .
C19 C 0.7200(5) 0.3979(3) 0.7897(4) 0.060(2) Uani 1 1 d . . .
H19 H 0.6731 0.4106 0.7881 0.072 Uiso 1 1 calc R . .
C20 C 0.7708(7) 0.3766(3) 0.8575(6) 0.085(3) Uani 1 1 d . . .
H20 H 0.7640 0.3719 0.9075 0.102 Uiso 1 1 calc R . .
C21 C 0.8322(6) 0.3645(3) 0.8331(5) 0.076(3) Uani 1 1 d . . .
H21 H 0.8768 0.3505 0.8652 0.092 Uiso 1 1 calc R . .
C22 C 0.8567(4) 0.4759(2) 0.6223(4) 0.0486(18) Uani 1 1 d . . .
H22 H 0.8286 0.4994 0.5986 0.058 Uiso 1 1 calc R . .
C23 C 0.9377(5) 0.4723(3) 0.6483(5) 0.064(2) Uani 1 1 d . . .
H23 H 0.9736 0.4923 0.6446 0.077 Uiso 1 1 calc R . .
C24 C 0.9542(4) 0.4335(3) 0.6808(5) 0.061(2) Uani 1 1 d . . .
H24 H 1.0041 0.4220 0.7038 0.074 Uiso 1 1 calc R . .
C25 C 0.4865(5) 0.3078(2) 0.4669(5) 0.0541(19) Uani 1 1 d . . .
H25 H 0.5148 0.3252 0.4440 0.065 Uiso 1 1 calc R . .
C26 C 0.4797(5) 0.2647(3) 0.4556(5) 0.069(2) Uani 1 1 d . . .
H26 H 0.5019 0.2482 0.4251 0.082 Uiso 1 1 calc R . .
C27 C 0.4334(6) 0.2524(3) 0.4993(5) 0.067(2) Uani 1 1 d . . .
H27 H 0.4176 0.2253 0.5037 0.081 Uiso 1 1 calc R . .
C28 C 0.2432(4) 0.3767(3) 0.4990(4) 0.0518(19) Uani 1 1 d . . .
H28 H 0.2367 0.4038 0.4798 0.062 Uiso 1 1 calc R . .
C29 C 0.1825(5) 0.3503(3) 0.4954(5) 0.065(2) Uani 1 1 d . . .
H29 H 0.1287 0.3557 0.4742 0.078 Uiso 1 1 calc R . .
C30 C 0.2187(5) 0.3137(3) 0.5301(5) 0.068(2) Uani 1 1 d . . .
H30 H 0.1932 0.2896 0.5367 0.082 Uiso 1 1 calc R . .
C31 C 0.4887(5) 0.3585(3) 0.7448(4) 0.058(2) Uani 1 1 d . . .
H31 H 0.5161 0.3832 0.7604 0.069 Uiso 1 1 calc R . .
C32 C 0.4831(6) 0.3282(3) 0.7983(5) 0.081(3) Uani 1 1 d . . .
H32 H 0.5054 0.3283 0.8547 0.097 Uiso 1 1 calc R . .
C33 C 0.4377(6) 0.2981(3) 0.7502(5) 0.073(3) Uani 1 1 d . . .
H33 H 0.4236 0.2732 0.7685 0.087 Uiso 1 1 calc R . .
C34 C 0.3191(4) 0.5005(2) 0.1281(4) 0.0492(18) Uani 1 1 d . . .
H34 H 0.3500 0.5220 0.1575 0.059 Uiso 1 1 calc R . .
C35 C 0.2768(5) 0.5016(3) 0.0457(5) 0.058(2) Uani 1 1 d . . .
H35 H 0.2744 0.5233 0.0097 0.070 Uiso 1 1 calc R . .
C36 C 0.2399(5) 0.4648(3) 0.0288(4) 0.058(2) Uani 1 1 d . . .
H36 H 0.2058 0.4568 -0.0219 0.069 Uiso 1 1 calc R . .
C37 C 0.1797(4) 0.4225(2) 0.2918(5) 0.0478(18) Uani 1 1 d . . .
H37 H 0.1913 0.4329 0.3443 0.057 Uiso 1 1 calc R . .
C38 C 0.1077(5) 0.4061(3) 0.2466(5) 0.063(2) Uani 1 1 d . . .
H38 H 0.0629 0.4035 0.2616 0.076 Uiso 1 1 calc R . .
C39 C 0.1169(5) 0.3944(3) 0.1746(5) 0.060(2) Uani 1 1 d . . .
H39 H 0.0785 0.3821 0.1311 0.073 Uiso 1 1 calc R . .
C40 C 0.4180(4) 0.3569(2) 0.2461(4) 0.0484(18) Uani 1 1 d . . .
H40 H 0.4629 0.3583 0.2919 0.058 Uiso 1 1 calc R . .
C41 C 0.4002(5) 0.3243(2) 0.1902(5) 0.058(2) Uani 1 1 d . . .
H41 H 0.4303 0.3007 0.1910 0.070 Uiso 1 1 calc R . .
C42 C 0.3294(5) 0.3343(2) 0.1344(5) 0.060(2) Uani 1 1 d . . .
H42 H 0.3012 0.3184 0.0898 0.072 Uiso 1 1 calc R . .
B1 B 0.7156(5) 0.4767(3) 0.2013(6) 0.051(2) Uani 1 1 d . . .
H1 H 0.742(4) 0.474(2) 0.161(5) 0.061 Uiso 1 1 calc . . .
B2 B 0.8661(6) 0.3713(3) 0.6964(6) 0.059(3) Uani 1 1 d . . .
H2 H 0.914(5) 0.355(3) 0.722(5) 0.071 Uiso 1 1 calc . . .
B3 B 0.3662(6) 0.2895(3) 0.5933(6) 0.058(2) Uani 1 1 d . . .
H3 H 0.347(4) 0.262(3) 0.604(5) 0.069 Uiso 1 1 calc . . .
B4 B 0.2333(6) 0.3982(3) 0.1150(5) 0.053(2) Uani 1 1 d . . .
H4 H 0.199(4) 0.385(2) 0.065(5) 0.063 Uiso 1 1 calc . . .
O1S O 0.3767(5) 0.1538(2) 0.4549(4) 0.094(2) Uani 1 1 d . . .
O2S O 0.1697(9) 0.2479(5) 0.6541(9) 0.215(6) Uani 1 1 d . . .
O3S O 0.5957(10) 0.2813(5) 0.3019(12) 0.244(8) Uani 1 1 d . . .
O4S O 0.9066(6) 0.6389(3) 0.2884(6) 0.139(3) Uani 1 1 d . . .
O5S O -0.0334(9) 0.5797(4) 0.5930(10) 0.216(7) Uani 1 1 d . . .
O6S O 0.7945(7) 0.3550(4) 0.0690(7) 0.149(4) Uani 1 1 d . . .
O7S O 1.0888(5) 0.4827(3) 0.8647(5) 0.126(3) Uani 1 1 d . . .
N1S N 0.4636(4) 0.1131(2) 0.5495(4) 0.0614(18) Uani 1 1 d . . .
N2S N 0.2348(7) 0.2233(3) 0.7802(7) 0.112(4) Uani 1 1 d . . .
N3S N 0.6463(8) 0.2364(3) 0.2388(7) 0.119(4) Uani 1 1 d . . .
N4S N 0.7818(5) 0.6175(2) 0.2403(4) 0.0680(19) Uani 1 1 d . . .
N5S N 0.0755(5) 0.5972(3) 0.5669(7) 0.093(3) Uani 1 1 d . . .
C1S C 0.4758(6) 0.0783(3) 0.6043(5) 0.071(3) Uani 1 1 d . . .
H1S1 H 0.4282 0.0622 0.5911 0.107 Uiso 1 1 calc R . .
H1S2 H 0.4896 0.0881 0.6592 0.107 Uiso 1 1 calc R . .
H1S3 H 0.5176 0.0612 0.5989 0.107 Uiso 1 1 calc R . .
C2S C 0.5295(7) 0.1393(4) 0.5537(7) 0.105(4) Uani 1 1 d . . .
H2S1 H 0.5146 0.1585 0.5091 0.157 Uiso 1 1 calc R . .
H2S2 H 0.5726 0.1225 0.5507 0.157 Uiso 1 1 calc R . .
H2S3 H 0.5454 0.1543 0.6041 0.157 Uiso 1 1 calc R . .
C3S C 0.3934(6) 0.1231(3) 0.4996(5) 0.070(2) Uani 1 1 d . . .
H3S H 0.3523 0.1052 0.4979 0.084 Uiso 1 1 calc R . .
C4S C 0.2697(7) 0.1897(3) 0.8310(7) 0.098(3) Uani 1 1 d . . .
H4S1 H 0.2676 0.1655 0.7985 0.147 Uiso 1 1 calc R . .
H4S2 H 0.2417 0.1846 0.8684 0.147 Uiso 1 1 calc R . .
H4S3 H 0.3237 0.1962 0.8608 0.147 Uiso 1 1 calc R . .
C5S C 0.2559(12) 0.2659(6) 0.8106(16) 0.226(11) Uani 1 1 d . . .
H5S1 H 0.2280 0.2854 0.7695 0.339 Uiso 1 1 calc R . .
H5S2 H 0.3116 0.2699 0.8235 0.339 Uiso 1 1 calc R . .
H5S3 H 0.2417 0.2701 0.8585 0.339 Uiso 1 1 calc R . .
C6S C 0.2004(12) 0.2209(6) 0.7059(13) 0.163(7) Uani 1 1 d . . .
H6S H 0.1970 0.1941 0.6851 0.196 Uiso 1 1 calc R . .
C7S C 0.6464(11) 0.2074(5) 0.1789(10) 0.169(7) Uani 1 1 d . . .
H7S1 H 0.6494 0.1799 0.2009 0.254 Uiso 1 1 calc R . .
H7S2 H 0.6910 0.2123 0.1615 0.254 Uiso 1 1 calc R . .
H7S3 H 0.5987 0.2102 0.1333 0.254 Uiso 1 1 calc R . .
C8S C 0.720(4) 0.2409(12) 0.306(2) 0.82(8) Uani 1 1 d . . .
H8S1 H 0.7342 0.2148 0.3340 1.237 Uiso 1 1 calc R . .
H8S2 H 0.7142 0.2615 0.3435 1.237 Uiso 1 1 calc R . .
H8S3 H 0.7613 0.2493 0.2855 1.237 Uiso 1 1 calc R . .
C9S C 0.5993(19) 0.2567(7) 0.238(4) 0.47(4) Uani 1 1 d . . .
H9S H 0.5567 0.2580 0.1898 0.559 Uiso 1 1 calc R . .
C10S C 0.7903(7) 0.6001(4) 0.1681(6) 0.099(3) Uani 1 1 d . . .
H10A H 0.7711 0.6194 0.1240 0.149 Uiso 1 1 calc R . .
H10B H 0.7605 0.5748 0.1547 0.149 Uiso 1 1 calc R . .
H10C H 0.8449 0.5943 0.1770 0.149 Uiso 1 1 calc R . .
C11S C 0.7073(6) 0.6141(3) 0.2532(7) 0.089(3) Uani 1 1 d . . .
H11A H 0.6930 0.5854 0.2527 0.134 Uiso 1 1 calc R . .
H11B H 0.6678 0.6286 0.2106 0.134 Uiso 1 1 calc R . .
H11C H 0.7112 0.6262 0.3047 0.134 Uiso 1 1 calc R . .
C12S C 0.8414(8) 0.6351(4) 0.2949(7) 0.093(3) Uani 1 1 d . . .
H12S H 0.8337 0.6454 0.3416 0.112 Uiso 1 1 calc R . .
C13S C 0.0255(13) 0.6200(10) 0.4917(14) 0.283(16) Uani 1 1 d . . .
H13A H 0.0501 0.6186 0.4506 0.424 Uiso 1 1 calc R . .
H13B H 0.0203 0.6485 0.5051 0.424 Uiso 1 1 calc R . .
H13C H -0.0258 0.6075 0.4717 0.424 Uiso 1 1 calc R . .
C14S C 0.1497(6) 0.5903(4) 0.5596(7) 0.097(3) Uani 1 1 d . . .
H14A H 0.1843 0.5786 0.6093 0.145 Uiso 1 1 calc R . .
H14B H 0.1711 0.6161 0.5491 0.145 Uiso 1 1 calc R . .
H14C H 0.1447 0.5714 0.5156 0.145 Uiso 1 1 calc R . .
C15S C 0.0417(15) 0.5797(6) 0.6009(17) 0.269(18) Uani 1 1 d . . .
H15S H 0.0725 0.5624 0.6417 0.323 Uiso 1 1 calc R . .
C16S C 0.7792(15) 0.3110(6) 0.0612(16) 0.201(9) Uani 1 1 d . . .
H16A H 0.8031 0.2988 0.0242 0.241 Uiso 1 1 calc R . .
H16B H 0.8010 0.2976 0.1138 0.241 Uiso 1 1 calc R . .
C17S C 0.6967(14) 0.3058(7) 0.0310(16) 0.225(12) Uani 1 1 d . . .
H17A H 0.6772 0.3019 0.0755 0.337 Uiso 1 1 calc R . .
H17B H 0.6840 0.2819 -0.0039 0.337 Uiso 1 1 calc R . .
H17C H 0.6727 0.3299 0.0006 0.337 Uiso 1 1 calc R . .
C18S C 0.8761(12) 0.3662(9) 0.0960(13) 0.200(10) Uani 1 1 d . . .
H18A H 0.9003 0.3578 0.0562 0.240 Uiso 1 1 calc R . .
H18B H 0.9038 0.3527 0.1473 0.240 Uiso 1 1 calc R . .
C19S C 0.8799(11) 0.4115(6) 0.1059(14) 0.190(9) Uani 1 1 d . . .
H19A H 0.8298 0.4234 0.0758 0.285 Uiso 1 1 calc R . .
H19B H 0.9197 0.4224 0.0859 0.285 Uiso 1 1 calc R . .
H19C H 0.8928 0.4183 0.1625 0.285 Uiso 1 1 calc R . .
N6S N 0.9697(5) 0.4733(3) 0.8849(5) 0.083(2) Uani 1 1 d . . .
C20S C 0.8882(6) 0.4857(3) 0.8578(7) 0.093(3) Uani 1 1 d . . .
H20A H 0.8736 0.4941 0.9037 0.140 Uiso 1 1 calc R . .
H20B H 0.8558 0.4628 0.8310 0.140 Uiso 1 1 calc R . .
H20C H 0.8807 0.5085 0.8205 0.140 Uiso 1 1 calc R . .
C22S C 1.0180(7) 0.4913(5) 0.8521(7) 0.105(4) Uani 1 1 d . . .
H22S H 0.9970 0.5127 0.8156 0.125 Uiso 1 1 calc R . .
C21S C 0.9946(11) 0.4420(5) 0.9366(10) 0.181(8) Uani 1 1 d . . .
H21A H 0.9989 0.4175 0.9072 0.272 Uiso 1 1 calc R . .
H21B H 0.9577 0.4373 0.9648 0.272 Uiso 1 1 calc R . .
H21C H 1.0453 0.4487 0.9751 0.272 Uiso 1 1 calc R . .
O8S O 0.0203(8) 0.2901(5) 0.6271(12) 0.275(10) Uani 1 1 d . . .
O9S O 0.043(2) 0.3198(9) 0.9706(19) 0.64(4) Uani 1 1 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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'
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
_geom_angle_publ_flag
C3 Fe1 C1 93.0(2) . . ?
C3 Fe1 C2 92.7(2) . . ?
C1 Fe1 C2 92.9(2) . . ?
C3 Fe1 N7 90.6(2) . . ?
C1 Fe1 N7 176.2(2) . . ?
C2 Fe1 N7 88.4(2) . . ?
C3 Fe1 N9 174.5(2) . . ?
C1 Fe1 N9 90.6(2) . . ?
C2 Fe1 N9 91.4(2) . . ?
N7 Fe1 N9 85.8(2) . . ?
C3 Fe1 N11 90.9(2) . . ?
C1 Fe1 N11 92.9(2) . . ?
C2 Fe1 N11 173.0(2) . . ?
N7 Fe1 N11 85.5(2) . . ?
N9 Fe1 N11 84.7(2) . . ?
N5 Fe2 N3 92.5(2) . . ?
N5 Fe2 N1 92.6(2) . . ?
N3 Fe2 N1 92.4(2) . . ?
N5 Fe2 N13 173.8(2) . . ?
N3 Fe2 N13 91.7(2) . . ?
N1 Fe2 N13 91.7(2) . . ?
N5 Fe2 N17 89.8(2) . . ?
N3 Fe2 N17 176.4(2) . . ?
N1 Fe2 N17 90.2(2) . . ?
N13 Fe2 N17 85.8(2) . . ?
N5 Fe2 N15 90.4(2) . . ?
N3 Fe2 N15 91.4(2) . . ?
N1 Fe2 N15 175.0(2) . . ?
N13 Fe2 N15 85.0(2) . . ?
N17 Fe2 N15 85.8(2) . . ?
C5 Fe3 C4 93.2(2) . . ?
C5 Fe3 C6 91.9(2) . . ?
C4 Fe3 C6 92.4(2) . . ?
C5 Fe3 N19 91.4(2) . . ?
C4 Fe3 N19 91.0(2) . . ?
C6 Fe3 N19 175.1(2) . . ?
C5 Fe3 N21 88.9(2) . . ?
C4 Fe3 N21 176.0(2) . . ?
C6 Fe3 N21 90.9(2) . . ?
N19 Fe3 N21 85.6(2) . . ?
C5 Fe3 N23 173.2(2) . . ?
C4 Fe3 N23 92.3(2) . . ?
C6 Fe3 N23 91.8(2) . . ?
N19 Fe3 N23 84.6(2) . . ?
N21 Fe3 N23 85.4(2) . . ?
N6 Fe4 N4 92.9(2) . . ?
N6 Fe4 N2 91.9(2) . . ?
N4 Fe4 N2 91.1(2) . . ?
N6 Fe4 N29 174.7(2) . . ?
N4 Fe4 N29 91.3(2) . . ?
N2 Fe4 N29 91.2(2) . . ?
N6 Fe4 N27 91.3(2) . . ?
N4 Fe4 N27 91.7(2) . . ?
N2 Fe4 N27 175.6(2) . . ?
N29 Fe4 N27 85.4(2) . . ?
N6 Fe4 N25 90.4(2) . . ?
N4 Fe4 N25 175.2(2) . . ?
N2 Fe4 N25 92.2(2) . . ?
N29 Fe4 N25 85.2(2) . . ?
N27 Fe4 N25 84.8(2) . . ?
C1 N1 Fe2 176.6(6) . . ?
C2 N2 Fe4 175.3(5) . . ?
C4 N3 Fe2 176.0(6) . . ?
C5 N4 Fe4 177.1(6) . . ?
C6' N5 N6 0.0(7) 3_666 3_666 ?
C6' N5 Fe2 177.9(5) 3_666 . ?
N6 N5 Fe2 177.9(5) 3_666 . ?
C5' N6 N5 0.0(8) 3_666 3_666 ?
C5' N6 Fe4 178.0(5) 3_666 . ?
N5 N6 Fe4 178.0(5) 3_666 . ?
C7 N7 N8 106.9(5) . . ?
C7 N7 Fe1 132.2(4) . . ?
N8 N7 Fe1 120.9(4) . . ?
C9 N8 N7 108.3(6) . . ?
C9 N8 B1 133.0(6) . . ?
N7 N8 B1 118.7(5) . . ?
C10 N9 N10 106.6(5) . . ?
C10 N9 Fe1 132.7(5) . . ?
N10 N9 Fe1 120.6(4) . . ?
C12 N10 N9 109.4(6) . . ?
C12 N10 B1 132.3(6) . . ?
N9 N10 B1 118.2(5) . . ?
C13 N11 N12 106.6(5) . . ?
C13 N11 Fe1 133.3(5) . . ?
N12 N11 Fe1 120.0(4) . . ?
C15 N12 N11 109.0(6) . . ?
C15 N12 B1 131.9(7) . . ?
N11 N12 B1 119.1(5) . . ?
C16 N13 N14 107.1(6) . . ?
C16 N13 Fe2 132.8(5) . . ?
N14 N13 Fe2 120.0(4) . . ?
C18 N14 N13 108.5(6) . . ?
C18 N14 B2 132.0(7) . . ?
N13 N14 B2 119.5(6) . . ?
C19 N15 N16 107.2(6) . . ?
C19 N15 Fe2 132.5(5) . . ?
N16 N15 Fe2 120.2(4) . . ?
C21 N16 N15 108.7(7) . . ?
C21 N16 B2 132.5(8) . . ?
N15 N16 B2 118.7(6) . . ?
C22 N17 N18 106.3(5) . . ?
C22 N17 Fe2 132.5(5) . . ?
N18 N17 Fe2 121.2(4) . . ?
C24 N18 N17 109.9(6) . . ?
C24 N18 B2 132.1(7) . . ?
N17 N18 B2 118.0(6) . . ?
C25 N19 N20 105.8(6) . . ?
C25 N19 Fe3 132.7(5) . . ?
N20 N19 Fe3 121.5(4) . . ?
C27 N20 N19 110.1(7) . . ?
C27 N20 B3 131.4(7) . . ?
N19 N20 B3 118.5(6) . . ?
C28 N21 N22 106.2(6) . . ?
C28 N21 Fe3 133.1(5) . . ?
N22 N21 Fe3 120.7(4) . . ?
C30 N22 N21 109.5(6) . . ?
C30 N22 B3 131.6(7) . . ?
N21 N22 B3 118.9(6) . . ?
C31 N23 N24 105.7(6) . . ?
C31 N23 Fe3 133.8(5) . . ?
N24 N23 Fe3 120.2(4) . . ?
C33 N24 N23 108.9(7) . . ?
C33 N24 B3 131.8(7) . . ?
N23 N24 B3 119.3(6) . . ?
C34 N25 N26 106.6(5) . . ?
C34 N25 Fe4 132.4(5) . . ?
N26 N25 Fe4 120.9(4) . . ?
C36 N26 N25 108.3(6) . . ?
C36 N26 B4 132.6(7) . . ?
N25 N26 B4 118.9(5) . . ?
C37 N27 N28 105.8(5) . . ?
C37 N27 Fe4 133.7(5) . . ?
N28 N27 Fe4 120.5(4) . . ?
C39 N28 N27 109.1(6) . . ?
C39 N28 B4 131.8(6) . . ?
N27 N28 B4 119.0(6) . . ?
C40 N29 N30 106.6(6) . . ?
C40 N29 Fe4 132.8(5) . . ?
N30 N29 Fe4 120.7(4) . . ?
C42 N30 N29 109.4(6) . . ?
C42 N30 B4 131.2(6) . . ?
N29 N30 B4 119.4(6) . . ?
N1 C1 Fe1 176.8(6) . . ?
N2 C2 Fe1 176.7(6) . . ?
N6' C3 C6 0.0(8) 3_666 3_666 ?
N6' C3 Fe1 179.6(6) 3_666 . ?
C6 C3 Fe1 179.6(6) 3_666 . ?
N3 C4 Fe3 177.5(6) . . ?
N4 C5 Fe3 177.8(6) . . ?
N3' C6 C3 0.0(8) 3_666 3_666 ?
N3' C6 Fe3 177.0(5) 3_666 . ?
C3 C6 Fe3 177.0(5) 3_666 . ?
N7 C7 C8 110.1(6) . . ?
C9 C8 C7 105.8(7) . . ?
C8 C9 N8 108.9(6) . . ?
N9 C10 C11 110.1(7) . . ?
C12 C11 C10 104.8(7) . . ?
N10 C12 C11 109.1(7) . . ?
N11 C13 C14 110.6(7) . . ?
C15 C14 C13 104.3(8) . . ?
N12 C15 C14 109.4(7) . . ?
N13 C16 C17 110.5(8) . . ?
C18 C17 C16 104.7(8) . . ?
N14 C18 C17 109.1(8) . . ?
N15 C19 C20 110.5(9) . . ?
C21 C20 C19 104.1(8) . . ?
N16 C21 C20 109.4(9) . . ?
N17 C22 C23 110.2(7) . . ?
C24 C23 C22 105.9(7) . . ?
N18 C24 C23 107.7(7) . . ?
N19 C25 C26 110.2(8) . . ?
C27 C26 C25 104.5(8) . . ?
N20 C27 C26 109.4(8) . . ?
N21 C28 C29 111.3(7) . . ?
C28 C29 C30 104.8(7) . . ?
N22 C30 C29 108.3(8) . . ?
N23 C31 C32 111.7(8) . . ?
C33 C32 C31 104.5(7) . . ?
N24 C33 C32 109.1(8) . . ?
N25 C34 C35 110.1(7) . . ?
C36 C35 C34 105.3(7) . . ?
C35 C36 N26 109.6(7) . . ?
N27 C37 C38 111.4(7) . . ?
C39 C38 C37 104.7(7) . . ?
N28 C39 C38 108.9(7) . . ?
N29 C40 C41 110.6(7) . . ?
C42 C41 C40 105.2(7) . . ?
C41 C42 N30 108.1(7) . . ?
N12 B1 N8 109.1(6) . . ?
N12 B1 N10 107.5(6) . . ?
N8 B1 N10 108.1(6) . . ?
N14 B2 N18 108.8(7) . . ?
N14 B2 N16 107.7(7) . . ?
N18 B2 N16 107.8(7) . . ?
N24 B3 N20 109.4(7) . . ?
N24 B3 N22 107.0(7) . . ?
N20 B3 N22 106.9(6) . . ?
N28 B4 N30 107.6(6) . . ?
N28 B4 N26 107.4(6) . . ?
N30 B4 N26 108.1(6) . . ?
C18S O6S C16S 115.0(17) . . ?
C3S N1S C1S 122.0(8) . . ?
C3S N1S C2S 119.0(8) . . ?
C1S N1S C2S 118.9(8) . . ?
C6S N2S C4S 124.9(13) . . ?
C6S N2S C5S 114.5(15) . . ?
C4S N2S C5S 118.8(13) . . ?
C9S N3S C7S 127(3) . . ?
C9S N3S C8S 117(3) . . ?
C7S N3S C8S 116(2) . . ?
C12S N4S C10S 120.9(9) . . ?
C12S N4S C11S 120.2(9) . . ?
C10S N4S C11S 119.0(9) . . ?
C15S N5S C14S 131.6(14) . . ?
C15S N5S C13S 115.3(17) . . ?
C14S N5S C13S 108.1(12) . . ?
O1S C3S N1S 126.5(9) . . ?
N2S C6S O2S 131(2) . . ?
N3S C9S O3S 126(5) . . ?
O4S C12S N4S 123.9(11) . . ?
N5S C15S O5S 131(2) . . ?
C17S C16S O6S 107.3(17) . . ?
O6S C18S C19S 107.0(16) . . ?
C22S N6S C21S 120.3(13) . . ?
C22S N6S C20S 118.7(10) . . ?
C21S N6S C20S 120.8(12) . . ?
O7S C22S N6S 127.2(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C3 1.948(7) . ?
Fe1 C1 1.952(7) . ?
Fe1 C2 1.958(7) . ?
Fe1 N7 2.068(5) . ?
Fe1 N9 2.074(5) . ?
Fe1 N11 2.085(5) . ?
Fe2 N5 1.951(7) . ?
Fe2 N3 1.957(7) . ?
Fe2 N1 1.957(7) . ?
Fe2 N13 2.064(5) . ?
Fe2 N17 2.072(5) . ?
Fe2 N15 2.075(5) . ?
Fe3 C5 1.955(7) . ?
Fe3 C4 1.958(7) . ?
Fe3 C6 1.955(7) . ?
Fe3 N19 2.064(5) . ?
Fe3 N21 2.066(5) . ?
Fe3 N23 2.076(5) . ?
Fe4 N6 1.945(6) . ?
Fe4 N4 1.947(7) . ?
Fe4 N2 1.957(7) . ?
Fe4 N29 2.062(5) . ?
Fe4 N27 2.074(5) . ?
Fe4 N25 2.075(5) . ?
N1 C1 1.128(8) . ?
N2 C2 1.129(8) . ?
N3 C4 1.128(8) . ?
N4 C5 1.131(8) . ?
N5 C6' 1.136(8) 3_666 ?
N5 N6 1.136(8) 3_666 ?
N6 C5' 1.136(8) 3_666 ?
N6 N5 1.136(8) 3_666 ?
N7 C7 1.332(8) . ?
N7 N8 1.362(7) . ?
N8 C9 1.354(9) . ?
N8 B1 1.527(11) . ?
N9 C10 1.330(9) . ?
N9 N10 1.375(7) . ?
N10 C12 1.337(10) . ?
N10 B1 1.543(11) . ?
N11 C13 1.313(9) . ?
N11 N12 1.368(7) . ?
N12 C15 1.334(9) . ?
N12 B1 1.527(11) . ?
N13 C16 1.330(9) . ?
N13 N14 1.369(8) . ?
N14 C18 1.353(10) . ?
N14 B2 1.522(12) . ?
N15 C19 1.321(9) . ?
N15 N16 1.364(8) . ?
N16 C21 1.351(10) . ?
N16 B2 1.548(12) . ?
N17 C22 1.323(9) . ?
N17 N18 1.362(8) . ?
N18 C24 1.336(9) . ?
N18 B2 1.537(12) . ?
N19 C25 1.350(9) . ?
N19 N20 1.357(8) . ?
N20 C27 1.342(10) . ?
N20 B3 1.535(12) . ?
N21 C28 1.330(9) . ?
N21 N22 1.366(8) . ?
N22 C30 1.337(10) . ?
N22 B3 1.545(12) . ?
N23 C31 1.325(9) . ?
N23 N24 1.369(8) . ?
N24 C33 1.346(10) . ?
N24 B3 1.525(11) . ?
N25 C34 1.344(9) . ?
N25 N26 1.360(7) . ?
N26 C36 1.358(9) . ?
N26 B4 1.532(11) . ?
N27 C37 1.337(9) . ?
N27 N28 1.369(7) . ?
N28 C39 1.350(9) . ?
N28 B4 1.529(11) . ?
N29 C40 1.324(9) . ?
N29 N30 1.362(7) . ?
N30 C42 1.361(9) . ?
N30 B4 1.533(11) . ?
C3 N6' 1.141(8) 3_666 ?
C3 C6 1.141(8) 3_666 ?
C6 N3' 1.141(8) 3_666 ?
C6 C3 1.141(8) 3_666 ?
C7 C8 1.375(10) . ?
C8 C9 1.350(11) . ?
C10 C11 1.405(11) . ?
C11 C12 1.370(12) . ?
C13 C14 1.398(11) . ?
C14 C15 1.359(12) . ?
C16 C17 1.392(11) . ?
C17 C18 1.375(13) . ?
C19 C20 1.409(13) . ?
C20 C21 1.366(14) . ?
C22 C23 1.379(10) . ?
C23 C24 1.366(12) . ?
C25 C26 1.404(11) . ?
C26 C27 1.360(12) . ?
C28 C29 1.368(11) . ?
C29 C30 1.386(12) . ?
C31 C32 1.376(12) . ?
C32 C33 1.362(13) . ?
C34 C35 1.385(11) . ?
C35 C36 1.345(12) . ?
C37 C38 1.378(11) . ?
C38 C39 1.371(11) . ?
C40 C41 1.397(11) . ?
C41 C42 1.362(11) . ?
O1S C3S 1.234(11) . ?
O2S C6S 1.243(17) . ?
O3S C9S 1.39(4) . ?
O4S C12S 1.223(13) . ?
O5S C15S 1.31(2) . ?
O6S C18S 1.43(2) . ?
O6S C16S 1.44(2) . ?
O7S C22S 1.250(13) . ?
N1S C3S 1.314(11) . ?
N1S C1S 1.442(10) . ?
N1S C2S 1.437(12) . ?
N2S C6S 1.24(2) . ?
N2S C4S 1.409(13) . ?
N2S C5S 1.47(2) . ?
N3S C9S 1.07(3) . ?
N3S C7S 1.401(17) . ?
N3S C8S 1.46(4) . ?
N4S C12S 1.304(14) . ?
N4S C10S 1.431(12) . ?
N4S C11S 1.435(11) . ?
N5S C15S 1.130(17) . ?
N5S C14S 1.399(12) . ?
N5S C13S 1.51(2) . ?
C16S C17S 1.41(3) . ?
C18S C19S 1.47(3) . ?
N6S C22S 1.322(14) . ?
N6S C21S 1.327(15) . ?
N6S C20S 1.440(12) . ?
