#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:55:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179906 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/02/7020269.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_7020269
loop_
_publ_author_name
'Krüger, Christoph'
'Sato, Hiroki'
'Matsumoto, Takuto'
'Shiga, Takuya'
'Newton, Graham N.'
'Renz, Franz'
'Oshio, Hiroki'
_publ_section_title
;
 A rectangular Ni-Fe cluster with unusual cyanide bridges.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11270
_journal_page_last               11272
_journal_paper_doi               10.1039/c2dt31152f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C35 H22 Fe2 K4 N16 O, 0.22(C2 O2), 0.57(C O), H0.50, H0.50, H'
_chemical_formula_sum            'C36 H26 Fe2 K4 N16 O2'
_chemical_formula_weight         982.83
_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                 99.789(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.408(4)
_cell_length_b                   20.572(10)
_cell_length_c                   24.726(13)
_cell_measurement_reflns_used    5847
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.607
_cell_measurement_theta_min      2.648
_cell_volume                     4215(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1217
_diffrn_reflns_av_sigmaI/netI    0.1179
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25983
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.30
_diffrn_standards_number         177
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.9045
_exptl_absorpt_correction_T_min  0.7961
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.045
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9551
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0740
_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)+(0.1125P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.2024
_reflns_number_gt                6054
_reflns_number_total             9551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31152f.txt
_cod_data_source_block           Comp1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7020269
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
K1 K -0.11751(14) -0.12776(5) 0.17658(4) 0.0336(3) Uani 1 1 d . . .
K2 K -0.9723(2) -0.19475(6) 0.02890(5) 0.0561(4) Uani 1 1 d . . .
K3 K 0.30716(13) -0.07096(5) 0.13325(4) 0.0274(2) Uani 1 1 d . . .
K4 K -0.36418(15) -0.07648(7) 0.00412(5) 0.0454(3) Uani 1 1 d . . .
Fe1 Fe -0.53645(9) -0.27632(3) 0.13203(3) 0.0295(2) Uani 1 1 d . . .
Fe2 Fe -0.11373(8) 0.06364(3) 0.10587(2) 0.02091(17) Uani 1 1 d . . .
C1 C -0.4419(8) -0.2019(3) 0.1053(2) 0.0496(16) Uani 1 1 d . . .
C2 C -0.6647(7) -0.2890(2) 0.0604(2) 0.0347(12) Uani 1 1 d . . .
C3 C -0.7243(7) -0.2257(2) 0.14733(19) 0.0293(11) Uani 1 1 d . . .
C4 C -0.3692(8) -0.3294(3) 0.1083(2) 0.0395(13) Uani 1 1 d . . .
C5 C -0.5508(6) -0.3624(2) 0.2212(2) 0.0291(11) Uani 1 1 d . . .
C6 C -0.5917(6) -0.4151(2) 0.2516(2) 0.0316(11) Uani 1 1 d . . .
H6 H -0.5416 -0.4207 0.2887 0.038 Uiso 1 1 calc R . .
C7 C -0.7045(7) -0.4586(2) 0.2274(2) 0.0371(13) Uani 1 1 d . . .
H7 H -0.7331 -0.4949 0.2474 0.045 Uiso 1 1 calc R . .
C8 C -0.7775(7) -0.4492(2) 0.1728(2) 0.0395(13) Uani 1 1 d . . .
H8 H -0.8578 -0.4784 0.1555 0.047 Uiso 1 1 calc R . .
C9 C -0.7310(7) -0.3965(2) 0.1444(2) 0.0344(12) Uani 1 1 d . . .
H9 H -0.7798 -0.3902 0.1072 0.041 Uiso 1 1 calc R . .
C10 C -0.4348(6) -0.3123(2) 0.24126(18) 0.0245(10) Uani 1 1 d . . .
C11 C -0.3384(6) -0.2959(2) 0.2897(2) 0.0285(10) Uani 1 1 d . . .
H11 H -0.3275 -0.3179 0.3239 0.034 Uiso 1 1 calc R . .
C12 C -0.2597(6) -0.2391(2) 0.27741(19) 0.0255(10) Uani 1 1 d . . .
C13 C -0.1461(6) -0.1973(2) 0.31425(18) 0.0265(10) Uani 1 1 d . . .
C14 C -0.0998(7) -0.2127(2) 0.3690(2) 0.0347(12) Uani 1 1 d . . .
H14 H -0.1347 -0.2521 0.3834 0.042 Uiso 1 1 calc R . .
C15 C -0.0013(7) -0.1698(3) 0.4028(2) 0.0411(13) Uani 1 1 d . . .
H15 H 0.0307 -0.1790 0.4407 0.049 Uiso 1 1 calc R . .
C16 C 0.0494(7) -0.1138(3) 0.3806(2) 0.0422(13) Uani 1 1 d . . .
H16 H 0.1165 -0.0835 0.4028 0.051 Uiso 1 1 calc R . .
C17 C 0.0007(7) -0.1027(2) 0.3255(2) 0.0373(12) Uani 1 1 d . . .
H17 H 0.0372 -0.0641 0.3104 0.045 Uiso 1 1 calc R . .
C18 C -0.0584(6) -0.0202(2) 0.08145(17) 0.0257(10) Uani 1 1 d . . .
C19 C -0.2288(6) 0.0811(2) 0.03261(19) 0.0252(10) Uani 1 1 d . . .
C20 C 0.0705(6) 0.1046(2) 0.08187(17) 0.0238(9) Uani 1 1 d . . .
C21 C -0.3191(8) 0.0285(2) 0.1178(2) 0.0435(15) Uani 1 1 d . . .
C22 C -0.0952(6) 0.1521(2) 0.19552(18) 0.0240(10) Uani 1 1 d . . .
C23 C -0.1257(6) 0.2045(2) 0.2276(2) 0.0282(10) Uani 1 1 d . . .
H23 H -0.0760 0.2070 0.2651 0.034 Uiso 1 1 calc R . .
C24 C -0.2292(6) 0.2530(2) 0.2044(2) 0.0337(12) Uani 1 1 d . . .
H24 H -0.2509 0.2894 0.2257 0.040 Uiso 1 1 calc R . .
C25 C -0.3005(6) 0.2481(2) 0.1503(2) 0.0342(12) Uani 1 1 d . . .
H25 H -0.3724 0.2809 0.1338 0.041 Uiso 1 1 calc R . .
C26 C -0.2665(6) 0.1949(2) 0.1200(2) 0.0307(11) Uani 1 1 d . . .
H26 H -0.3156 0.1920 0.0826 0.037 Uiso 1 1 calc R . .
C27 C 0.0080(6) 0.09779(19) 0.21419(17) 0.0221(9) Uani 1 1 d . . .
C28 C 0.1173(6) 0.0820(2) 0.25987(18) 0.0237(9) Uani 1 1 d . . .
H28 H 0.1454 0.1064 0.2928 0.028 Uiso 1 1 calc R . .
C29 C 0.1783(6) 0.02122(19) 0.24680(17) 0.0226(9) Uani 1 1 d . . .
C30 C 0.3061(6) -0.0181(2) 0.27994(18) 0.0239(10) Uani 1 1 d . . .
C31 C 0.3548(6) -0.0055(2) 0.33600(19) 0.0313(11) Uani 1 1 d . . .
H31 H 0.3085 0.0292 0.3533 0.038 Uiso 1 1 calc R . .
C32 C 0.4719(7) -0.0449(3) 0.3654(2) 0.0379(12) Uani 1 1 d . . .
H32 H 0.5047 -0.0384 0.4038 0.046 Uiso 1 1 calc R . .
C33 C 0.5406(7) -0.0934(2) 0.3391(2) 0.0359(12) Uani 1 1 d . . .
H33 H 0.6230 -0.1203 0.3584 0.043 Uiso 1 1 calc R . .
C34 C 0.4860(7) -0.1019(2) 0.2832(2) 0.0339(12) Uani 1 1 d . . .
H34 H 0.5337 -0.1355 0.2650 0.041 Uiso 1 1 calc R . .
N1 N -0.3781(8) -0.1571(3) 0.0910(3) 0.087(2) Uani 1 1 d . . .
N2 N -0.7481(7) -0.2926(2) 0.0180(2) 0.0500(13) Uani 1 1 d . . .
N3 N -0.8372(6) -0.19698(19) 0.15332(16) 0.0349(10) Uani 1 1 d . . .
N4 N -0.2661(7) -0.3595(3) 0.0954(2) 0.0539(14) Uani 1 1 d . . .
N5 N -0.6186(5) -0.35414(17) 0.16793(16) 0.0278(9) Uani 1 1 d . . .
N6 N -0.4144(5) -0.26693(18) 0.20254(15) 0.0275(9) Uani 1 1 d . . .
N7 N -0.3045(5) -0.22185(18) 0.22422(16) 0.0276(9) Uani 1 1 d . . .
N8 N -0.0958(5) -0.14300(19) 0.29166(16) 0.0318(9) Uani 1 1 d . . .
N9 N -0.0325(5) -0.07311(17) 0.06965(14) 0.0280(9) Uani 1 1 d . . .
N10 N -0.2995(6) 0.0863(2) -0.01197(18) 0.0419(11) Uani 1 1 d . . .
N11 N 0.1791(6) 0.1296(2) 0.06707(17) 0.0383(11) Uani 1 1 d . . .
N12 N -0.4449(9) 0.0093(3) 0.1193(3) 0.094(3) Uani 1 1 d . . .
N13 N -0.1671(5) 0.14729(16) 0.14165(15) 0.0226(8) Uani 1 1 d . . .
N14 N 0.0047(5) 0.04901(16) 0.17682(14) 0.0250(8) Uani 1 1 d . . .
N15 N 0.1102(5) 0.00159(17) 0.19682(14) 0.0270(9) Uani 1 1 d . . .
N16 N 0.3705(5) -0.06577(17) 0.25352(16) 0.0289(9) Uani 1 1 d . . .
O1SA O 0.0888(12) 0.0377(5) 0.4400(4) 0.064(4) Uani 0.432(11) 1 d PDU A 1
H45 H 0.1941 0.0374 0.4463 0.095 Uiso 0.50 1 d PD B 1
C1SA C 0.039(2) 0.0301(7) 0.4908(5) 0.048(4) Uani 0.432(11) 1 d PDU A 1
H42 H 0.1331 0.0343 0.5202 0.072 Uiso 0.50 1 calc PR A 1
H43 H -0.0093 -0.0129 0.4927 0.072 Uiso 0.50 1 calc PR A 1
H44 H -0.0399 0.0638 0.4952 0.072 Uiso 0.50 1 calc PR A 1
O1SB O 0.313(3) -0.0188(12) 0.5014(7) 0.247(12) Uani 0.568(11) 1 d PDU A 2
H46 H 0.3179 -0.0164 0.4667 0.371 Uiso 0.50 1 d PD C 2
C1SB C 0.184(2) 0.0254(10) 0.5064(8) 0.106(6) Uani 0.568(11) 1 d PDU A 2
H38 H 0.2184 0.0552 0.5370 0.159 Uiso 0.50 1 calc PR A 2
H39 H 0.0893 0.0008 0.5132 0.159 Uiso 0.50 1 calc PR A 2
H40 H 0.1555 0.0504 0.4723 0.159 Uiso 0.50 1 calc PR A 2
O1 O -1.2104(8) -0.2806(4) 0.0027(2) 0.131(3) Uani 1 1 d . . .
H1 H -1.1870 -0.3217 0.0196 0.157 Uiso 1 1 calc R . .
C35 C -1.3645(9) -0.2780(4) -0.0311(3) 0.074(2) Uani 1 1 d . . .
H35 H -1.4365 -0.2505 -0.0136 0.112 Uiso 1 1 calc R . .
H36 H -1.4095 -0.3220 -0.0360 0.112 Uiso 1 1 calc R . .
H37 H -1.3541 -0.2598 -0.0669 0.112 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
N8 K1 N1 129.31(17) . .
N8 K1 N7 57.32(12) . .
N1 K1 N7 75.84(15) . .
N8 K1 N3 103.26(12) . 1_655
N1 K1 N3 107.38(19) . 1_655
N7 K1 N3 105.73(12) . 1_655
N8 K1 N9 156.97(12) . .
N1 K1 N9 72.48(16) . .
N7 K1 N9 145.61(12) . .
N3 K1 N9 72.06(11) 1_655 .
N8 K1 N15 90.02(11) . .
N1 K1 N15 130.17(13) . .
N7 K1 N15 146.55(11) . .
N3 K1 N15 87.44(12) 1_655 .
N9 K1 N15 67.48(10) . .
N8 K1 C18 142.22(12) . .
N1 K1 C18 78.68(14) . .
N7 K1 C18 153.74(12) . .
N3 K1 C18 87.83(12) 1_655 .
N9 K1 C18 20.33(10) . .
N15 K1 C18 54.01(10) . .
N8 K1 C1 112.63(14) . .
N1 K1 C1 19.24(13) . .
N7 K1 C1 57.01(13) . .
N3 K1 C1 106.79(15) 1_655 .
N9 K1 C1 90.08(14) . .
N15 K1 C1 148.70(12) . .
C18 K1 C1 97.87(13) . .
N8 K1 K3 97.93(9) . 1_455
N1 K1 K3 44.10(17) . 1_455
N7 K1 K3 70.26(9) . 1_455
N3 K1 K3 151.45(9) 1_655 1_455
N9 K1 K3 95.16(9) . 1_455
N15 K1 K3 111.68(8) . 1_455
C18 K1 K3 87.00(9) . 1_455
C1 K1 K3 46.44(11) . 1_455
O1 K2 N9 120.6(2) . 1_455
O1 K2 N2 89.5(2) . .
N9 K2 N2 148.17(15) 1_455 .
O1 K2 N11 78.11(17) . 3_455
N9 K2 N11 76.60(12) 1_455 3_455
N2 K2 N11 123.51(14) . 3_455
O1 K2 N3 111.43(15) . .
N9 K2 N3 73.21(11) 1_455 .
N2 K2 N3 86.89(14) . .
N11 K2 N3 148.94(12) 3_455 .
O1 K2 N10 158.90(15) . 3_455
N9 K2 N10 66.82(12) 1_455 3_455
N2 K2 N10 88.92(15) . 3_455
N11 K2 N10 85.30(12) 3_455 3_455
N3 K2 N10 89.48(12) . 3_455
O1 K2 C3 114.59(16) . .
N9 K2 C3 88.79(12) 1_455 .
N2 K2 C3 67.61(14) . .
N11 K2 C3 164.47(12) 3_455 .
N3 K2 C3 20.01(11) . .
N10 K2 C3 84.08(12) 3_455 .
O1 K2 C19 139.34(15) . 3_455
N9 K2 C19 71.15(12) 1_455 3_455
N2 K2 C19 93.29(14) . 3_455
N11 K2 C19 66.71(12) 3_455 3_455
N3 K2 C19 109.22(12) . 3_455
N10 K2 C19 20.03(11) 3_455 3_455
C3 K2 C19 103.81(13) . 3_455
O1 K2 K1 96.28(16) . 1_455
N9 K2 K1 45.78(8) 1_455 1_455
N2 K2 K1 127.51(11) . 1_455
N11 K2 K1 108.67(9) 3_455 1_455
N3 K2 K1 42.65(9) . 1_455
N10 K2 K1 101.36(9) 3_455 1_455
C3 K2 K1 62.65(10) . 1_455
C19 K2 K1 113.41(9) 3_455 1_455
N12 K3 N15 106.13(15) 1_655 .
N12 K3 N16 95.48(17) 1_655 .
N15 K3 N16 56.69(11) . .
N12 K3 N3 154.4(2) 1_655 1_655
N15 K3 N3 94.16(12) . 1_655
N16 K3 N3 82.53(11) . 1_655
N12 K3 N10 79.88(17) 1_655 3
N15 K3 N10 132.93(12) . 3
N16 K3 N10 170.10(12) . 3
N3 K3 N10 97.83(13) 1_655 3
N12 K3 N9 128.3(2) 1_655 .
N15 K3 N9 73.23(11) . .
N16 K3 N9 121.44(11) . .
N3 K3 N9 72.16(11) 1_655 .
N10 K3 N9 67.71(12) 3 .
N12 K3 N1 68.54(17) 1_655 1_655
N15 K3 N1 163.84(13) . 1_655
N16 K3 N1 107.81(13) . 1_655
N3 K3 N1 87.64(13) 1_655 1_655
N10 K3 N1 62.39(13) 3 1_655
N9 K3 N1 122.38(13) . 1_655
N12 K3 K2 132.00(13) 1_655 1_655
N15 K3 K2 110.22(10) . 1_655
N16 K3 K2 130.59(8) . 1_655
N3 K3 K2 49.13(8) 1_655 1_655
N10 K3 K2 52.43(10) 3 1_655
N9 K3 K2 42.94(7) . 1_655
N1 K3 K2 83.01(11) 1_655 1_655
N12 K3 K4 50.19(11) 1_655 1_655
N15 K3 K4 149.94(8) . 1_655
N16 K3 K4 133.08(9) . 1_655
N3 K3 K4 114.36(9) 1_655 1_655
N10 K3 K4 38.03(9) 3 1_655
N9 K3 K4 105.49(8) . 1_655
N1 K3 K4 36.67(9) 1_655 1_655
K2 K3 K4 83.92(5) 1_655 1_655
N12 K3 K4 48.32(19) 1_655 3
N15 K3 K4 101.59(8) . 3
N16 K3 K4 134.03(8) . 3
N3 K3 K4 142.85(9) 1_655 3
N10 K3 K4 47.59(10) 3 3
N9 K3 K4 80.47(8) . 3
N1 K3 K4 86.26(9) 1_655 3
K2 K3 K4 93.74(5) 1_655 3
K4 K3 K4 49.76(4) 1_655 3
N12 K3 K1 54.97(19) 1_655 1_655
N15 K3 K1 129.72(9) . 1_655
N16 K3 K1 77.61(9) . 1_655
N3 K3 K1 99.96(10) 1_655 1_655
N10 K3 K1 92.62(9) 3 1_655
N9 K3 K1 156.86(7) . 1_655
N1 K3 K1 34.50(10) 1_655 1_655
K2 K3 K1 115.46(4) 1_655 1_655
K4 K3 K1 57.05(3) 1_655 1_655
K4 K3 K1 95.43(3) 3 1_655
N1 K4 N11 111.4(2) . 3
N1 K4 N10 74.33(17) . 3_455
N11 K4 N10 132.98(14) 3 3_455
N1 K4 N9 75.38(15) . .
N11 K4 N9 77.24(13) 3 .
N10 K4 N9 143.69(12) 3_455 .
N1 K4 C19 91.01(16) . 3_455
N11 K4 C19 118.06(13) 3 3_455
N10 K4 C19 19.27(11) 3_455 3_455
N9 K4 C19 162.89(11) . 3_455
N1 K4 N10 135.50(18) . .
N11 K4 N10 101.24(13) 3 .
N10 K4 N10 104.72(12) 3_455 .
N9 K4 N10 83.57(11) . .
C19 K4 N10 99.72(11) 3_455 .
N1 K4 C19 117.64(17) . .
N11 K4 C19 107.33(13) 3 .
N10 K4 C19 110.19(13) 3_455 .
N9 K4 C19 67.85(11) . .
C19 K4 C19 111.23(10) 3_455 .
N10 K4 C19 19.45(10) . .
N1 K4 N12 68.1(2) . .
N11 K4 N12 157.19(16) 3 .
N10 K4 N12 69.68(15) 3_455 .
N9 K4 N12 80.76(16) . .
C19 K4 N12 84.58(15) 3_455 .
N10 K4 N12 70.10(14) . .
C19 K4 N12 57.86(12) . .
N1 K4 C21 75.94(19) . .
N11 K4 C21 139.14(15) 3 .
N10 K4 C21 87.88(14) 3_455 .
N9 K4 C21 65.59(13) . .
C19 K4 C21 101.43(13) 3_455 .
N10 K4 C21 59.64(12) . .
C19 K4 C21 43.62(11) . .
N12 K4 C21 18.61(13) . .
N1 K4 K2 70.10(17) . 1_655
N11 K4 K2 47.83(10) 3 1_655
N10 K4 K2 136.92(11) 3_455 1_655
N9 K4 K2 43.17(7) . 1_655
C19 K4 K2 141.33(9) 3_455 1_655
N10 K4 K2 117.57(9) . 1_655
C19 K4 K2 107.43(9) . 1_655
N12 K4 K2 116.27(15) . 1_655
C21 K4 K2 105.86(12) . 1_655
N1 K4 K3 49.70(18) . 1_455
N11 K4 K3 158.13(10) 3 1_455
N10 K4 K3 40.10(9) 3_455 1_455
N9 K4 K3 103.95(9) . 1_455
C19 K4 K3 58.96(8) 3_455 1_455
N10 K4 K3 100.58(8) . 1_455
C19 K4 K3 92.96(8) . 1_455
N12 K4 K3 36.60(9) . 1_455
C21 K4 K3 54.63(9) . 1_455
K2 K4 K3 118.80(4) 1_655 1_455
N1 K4 K3 174.97(13) . 3
N11 K4 K3 69.70(10) 3 3
N10 K4 K3 108.72(10) 3_455 3
N9 K4 K3 100.33(8) . 3
C19 K4 K3 92.71(8) 3_455 3
N10 K4 K3 40.34(8) . 3
C19 K4 K3 57.75(8) . 3
N12 K4 K3 108.87(13) . 3
C21 K4 K3 99.98(10) . 3
K2 K4 K3 108.68(4) 1_655 3
K3 K4 K3 130.24(4) 1_455 3
N6 Fe1 C1 92.6(2) . .
N6 Fe1 C2 177.92(19) . .
C1 Fe1 C2 89.5(2) . .
N6 Fe1 C4 91.6(2) . .
C1 Fe1 C4 88.9(3) . .
C2 Fe1 C4 88.1(2) . .
N6 Fe1 C3 95.53(18) . .
C1 Fe1 C3 92.1(2) . .
C2 Fe1 C3 84.7(2) . .
C4 Fe1 C3 172.7(2) . .
N6 Fe1 N5 81.17(16) . .
C1 Fe1 N5 173.7(2) . .
C2 Fe1 N5 96.76(19) . .
C4 Fe1 N5 90.39(18) . .
C3 Fe1 N5 89.38(18) . .
N14 Fe2 C18 91.81(17) . .
N14 Fe2 C19 177.76(19) . .
C18 Fe2 C19 88.92(18) . .
N14 Fe2 C21 98.1(2) . .
C18 Fe2 C21 89.0(2) . .
C19 Fe2 C21 84.0(2) . .
N14 Fe2 C20 91.79(18) . .
C18 Fe2 C20 92.61(19) . .
C19 Fe2 C20 86.06(19) . .
C21 Fe2 C20 169.9(2) . .
N14 Fe2 N13 81.38(15) . .
C18 Fe2 N13 172.52(16) . .
C19 Fe2 N13 98.01(17) . .
C21 Fe2 N13 88.94(18) . .
C20 Fe2 N13 90.67(16) . .
N1 C1 Fe1 176.7(5) . .
N1 C1 K1 54.3(4) . .
Fe1 C1 K1 122.4(2) . .
N2 C2 Fe1 175.1(5) . .
N3 C3 Fe1 176.3(4) . .
N3 C3 K3 65.8(3) . 1_455
Fe1 C3 K3 114.6(2) . 1_455
N3 C3 K2 67.0(3) . .
Fe1 C3 K2 109.31(18) . .
K3 C3 K2 76.59(10) 1_455 .
N4 C4 Fe1 177.6(6) . .
N5 C5 C6 121.3(5) . .
N5 C5 C10 113.0(4) . .
C6 C5 C10 125.7(5) . .
C7 C6 C5 119.3(5) . .
C7 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C6 C7 C8 119.4(5) . .
C6 C7 H7 120.3 . .
C8 C7 H7 120.3 . .
C9 C8 C7 118.9(5) . .
C9 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
N5 C9 C8 121.8(5) . .
N5 C9 H9 119.1 . .
C8 C9 H9 119.1 . .
N6 C10 C11 108.5(4) . .
N6 C10 C5 113.8(4) . .
C11 C10 C5 137.6(4) . .
C10 C11 C12 104.3(4) . .
C10 C11 H11 127.9 . .
C12 C11 H11 127.9 . .
N7 C12 C11 111.5(4) . .
N7 C12 C13 119.4(4) . .
C11 C12 C13 129.1(4) . .
N8 C13 C14 122.7(5) . .
N8 C13 C12 116.2(4) . .
C14 C13 C12 121.1(4) . .
C13 C14 C15 118.9(5) . .
C13 C14 H14 120.6 . .
C15 C14 H14 120.6 . .
C16 C15 C14 119.1(5) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
C17 C16 C15 118.4(5) . .
C17 C16 H16 120.8 . .
C15 C16 H16 120.8 . .
N8 C17 C16 124.1(5) . .
N8 C17 H17 118.0 . .
C16 C17 H17 118.0 . .
N9 C18 Fe2 174.3(4) . .
N9 C18 K1 67.0(3) . .
Fe2 C18 K1 107.65(17) . .
N10 C19 Fe2 174.7(4) . .
N10 C19 K4 54.5(3) . 3_455
Fe2 C19 K4 124.51(19) . 3_455
N10 C19 K2 74.0(3) . 3_455
Fe2 C19 K2 109.82(19) . 3_455
K4 C19 K2 117.15(14) 3_455 3_455
N10 C19 K4 78.3(3) . .
Fe2 C19 K4 96.41(16) . .
K4 C19 K4 68.77(10) 3_455 .
K2 C19 K4 136.43(14) 3_455 .
N11 C20 Fe2 179.1(5) . .
N12 C21 Fe2 173.0(7) . .
N12 C21 K4 80.7(4) . .
Fe2 C21 K4 94.90(16) . .
N13 C22 C23 121.2(4) . .
N13 C22 C27 113.4(4) . .
C23 C22 C27 125.3(4) . .
C24 C23 C22 119.2(5) . .
C24 C23 H23 120.4 . .
C22 C23 H23 120.4 . .
C25 C24 C23 119.3(4) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C24 C25 C26 119.3(5) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
N13 C26 C25 122.4(5) . .
N13 C26 H26 118.8 . .
C25 C26 H26 118.8 . .
N14 C27 C28 108.6(4) . .
N14 C27 C22 114.3(4) . .
C28 C27 C22 137.0(4) . .
C27 C28 C29 103.9(4) . .
C27 C28 H28 128.0 . .
C29 C28 H28 128.0 . .
N15 C29 C28 111.4(4) . .
N15 C29 C30 120.4(4) . .
C28 C29 C30 128.2(4) . .
N16 C30 C31 122.9(4) . .
N16 C30 C29 116.5(4) . .
C31 C30 C29 120.7(4) . .
C32 C31 C30 118.3(4) . .
C32 C31 H31 120.8 . .
C30 C31 H31 120.8 . .
C33 C32 C31 119.7(5) . .
C33 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
C32 C33 C34 118.0(5) . .
C32 C33 H33 121.0 . .
C34 C33 H33 121.0 . .
N16 C34 C33 124.1(5) . .
N16 C34 H34 118.0 . .
C33 C34 H34 118.0 . .
C1 N1 K4 144.2(5) . .
C1 N1 K1 106.4(4) . .
K4 N1 K1 109.0(2) . .
C1 N1 K3 126.2(5) . 1_655
K4 N1 K3 78.80(14) . 1_655
K1 N1 K3 44.10(14) . 1_655
C2 N2 K2 100.3(4) . .
C3 N3 K1 175.8(4) . 1_455
C3 N3 K3 93.3(3) . 1_455
K1 N3 K3 88.47(12) 1_455 1_455
C3 N3 K2 92.9(3) . .
K1 N3 K2 90.95(13) 1_455 .
K3 N3 K2 84.92(11) 1_455 .
C9 N5 C5 119.2(4) . .
C9 N5 Fe1 126.5(3) . .
C5 N5 Fe1 114.2(3) . .
N7 N6 C10 110.4(4) . .
N7 N6 Fe1 131.8(3) . .
C10 N6 Fe1 117.8(3) . .
C12 N7 N6 105.3(4) . .
C12 N7 K1 119.6(3) . .
N6 N7 K1 133.2(3) . .
C17 N8 C13 116.8(4) . .
C17 N8 K1 119.0(3) . .
C13 N8 K1 122.4(3) . .
C18 N9 K2 173.3(3) . 1_655
C18 N9 K4 87.7(3) . .
K2 N9 K4 89.61(11) 1_655 .
C18 N9 K3 93.2(3) . .
K2 N9 K3 89.28(12) 1_655 .
K4 N9 K3 178.40(14) . .
C18 N9 K1 92.6(3) . .
K2 N9 K1 93.79(11) 1_655 .
K4 N9 K1 97.27(13) . .
K3 N9 K1 83.95(10) . .
C19 N10 K4 106.2(4) . 3_455
C19 N10 K3 148.7(4) . 3
K4 N10 K3 101.87(14) 3_455 3
C19 N10 K2 85.9(3) . 3_455
K4 N10 K2 140.69(17) 3_455 3_455
K3 N10 K2 80.84(12) 3 3_455
C19 N10 K4 82.2(3) . .
K4 N10 K4 75.28(12) 3_455 .
K3 N10 K4 92.07(12) 3 .
K2 N10 K4 144.02(15) 3_455 .
C20 N11 K4 125.7(3) . 3
C20 N11 K2 93.8(4) . 3_455
K4 N11 K2 89.21(13) 3 3_455
C21 N12 K3 162.0(7) . 1_455
C21 N12 K4 80.7(4) . .
K3 N12 K4 93.22(15) 1_455 .
C26 N13 C22 118.6(4) . .
C26 N13 Fe2 128.2(3) . .
C22 N13 Fe2 113.2(3) . .
N15 N14 C27 110.3(4) . .
N15 N14 Fe2 131.5(3) . .
C27 N14 Fe2 117.4(3) . .
C29 N15 N14 105.8(3) . .
C29 N15 K3 117.8(3) . .
N14 N15 K3 125.1(3) . .
C29 N15 K1 122.5(3) . .
N14 N15 K1 101.5(3) . .
K3 N15 K1 82.59(9) . .
C34 N16 C30 117.0(4) . .
C34 N16 K3 121.7(3) . .
C30 N16 K3 120.1(3) . .
C1SA O1SA H45 106.5(12) . .
C1SB O1SB H46 102.5(19) . .
O1SB C1SB H45 81.3(12) . .
O1SB C1SB H38 109.5 . .
O1SB C1SB H39 109.5 . .
H38 C1SB H39 109.5 . .
O1SB C1SB H40 109.5 . .
H38 C1SB H40 109.5 . .
H39 C1SB H40 109.5 . .
C35 O1 K2 133.8(6) . .
C35 O1 H1 113.1 . .
K2 O1 H1 113.1 . .
O1 C35 H35 109.5 . .
O1 C35 H36 109.5 . .
H35 C35 H36 109.5 . .
O1 C35 H37 109.5 . .
H35 C35 H37 109.5 . .
H36 C35 H37 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 N8 2.837(4) .
K1 N1 2.840(6) .
K1 N7 2.870(4) .
K1 N3 2.894(5) 1_655
K1 N9 3.067(4) .
K1 N15 3.267(4) .
K1 C18 3.328(4) .
K1 C1 3.352(6) .
K1 K3 4.914(3) 1_455
K2 O1 2.665(7) .
K2 N9 2.776(4) 1_455
K2 N2 2.803(5) .
K2 N11 3.007(5) 3_455
K2 N3 3.093(4) .
K2 N10 3.271(5) 3_455
K2 C3 3.355(5) .
K2 C19 3.394(5) 3_455
K2 K1 4.271(2) 1_455
K3 N12 2.726(6) 1_655
K3 N15 2.885(4) .
K3 N16 2.933(4) .
K3 N3 2.940(4) 1_655
K3 N10 3.005(5) 3
K3 N9 3.018(5) .
K3 N1 3.489(8) 1_655
K3 K2 4.075(2) 1_655
K3 K4 4.565(2) 1_655
K3 K4 4.639(2) 3
K3 K1 4.914(3) 1_655
K4 N1 2.732(6) .
K4 N11 2.765(4) 3
K4 N10 2.874(5) 3_455
K4 N9 2.978(5) .
K4 C19 3.390(5) 3_455
K4 N10 3.427(5) .
K4 C19 3.467(5) .
K4 N12 3.512(5) .
K4 C21 3.513(5) .
K4 K2 4.057(2) 1_655
K4 K3 4.565(2) 1_455
K4 K3 4.639(2) 3
Fe1 N6 1.877(4) .
Fe1 C1 1.895(6) .
Fe1 C2 1.929(5) .
Fe1 C4 1.948(6) .
Fe1 C3 1.981(6) .
Fe1 N5 2.009(4) .
Fe2 N14 1.888(4) .
Fe2 C18 1.910(5) .
Fe2 C19 1.936(5) .
Fe2 C21 1.940(6) .
Fe2 C20 1.943(5) .
Fe2 N13 2.020(3) .
C1 N1 1.152(7) .
C2 N2 1.160(7) .
C3 N3 1.149(6) .
C3 K3 3.218(5) 1_455
C4 N4 1.154(7) .
C5 N5 1.355(6) .
C5 C6 1.395(6) .
C5 C10 1.448(7) .
C6 C7 1.365(7) .
C6 H6 0.9500 .
C7 C8 1.398(8) .
C7 H7 0.9500 .
C8 C9 1.383(7) .
C8 H8 0.9500 .
C9 N5 1.344(6) .
C9 H9 0.9500 .
C10 N6 1.368(6) .
C10 C11 1.370(7) .
C11 C12 1.401(6) .
C11 H11 0.9500 .
C12 N7 1.352(6) .
C12 C13 1.478(7) .
C13 N8 1.349(6) .
C13 C14 1.381(7) .
C14 C15 1.389(8) .
C14 H14 0.9500 .
C15 C16 1.374(8) .
C15 H15 0.9500 .
C16 C17 1.373(7) .
C16 H16 0.9500 .
C17 N8 1.348(7) .
C17 H17 0.9500 .
C18 N9 1.158(5) .
C19 N10 1.165(6) .
C19 K4 3.390(5) 3_455
C19 K2 3.394(5) 3_455
C20 N11 1.160(6) .
C21 N12 1.136(8) .
C22 N13 1.369(6) .
C22 C23 1.388(6) .
C22 C27 1.441(6) .
C23 C24 1.383(7) .
C23 H23 0.9500 .
C24 C25 1.375(7) .
C24 H24 0.9500 .
C25 C26 1.382(6) .
C25 H25 0.9500 .
C26 N13 1.339(6) .
C26 H26 0.9500 .
C27 N14 1.361(5) .
C27 C28 1.368(6) .
C28 C29 1.410(6) .
C28 H28 0.9500 .
C29 N15 1.333(6) .
C29 C30 1.477(6) .
C30 N16 1.342(6) .
C30 C31 1.401(6) .
C31 C32 1.383(7) .
C31 H31 0.9500 .
C32 C33 1.372(7) .
C32 H32 0.9500 .
C33 C34 1.391(7) .
C33 H33 0.9500 .
C34 N16 1.339(6) .
C34 H34 0.9500 .
N1 K3 14.142(10) 1_655
N3 K1 2.894(5) 1_455
N3 K3 2.940(4) 1_455
N6 N7 1.354(5) .
N9 K2 2.776(4) 1_655
N10 K4 2.874(5) 3_455
N10 K3 3.005(5) 3
N10 K2 3.271(5) 3_455
N11 K4 2.766(4) 3
N11 K2 3.007(5) 3_455
N12 K3 2.726(6) 1_455
N14 N15 1.354(5) .
O1SA C1SA 1.399(13) .
O1SA H45 0.873(10) .
C1SA H42 0.9800 .
C1SA H43 0.9800 .
C1SA H44 0.9800 .
O1SB C1SB 1.436(10) .
O1SB H46 0.868(15) .
C1SB H45 1.522(18) .
C1SB H38 0.9800 .
C1SB H39 0.9800 .
C1SB H40 0.9800 .
O1 C35 1.418(9) .
O1 H1 0.9500 .
C35 H35 0.9800 .
C35 H36 0.9800 .
C35 H37 0.9800 .
