#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/84/4318495.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_4318495
loop_
_publ_author_name
'Eugenio Coronado'
'Carlos J. Gómez-García'
'Alicia Nuez'
'Francisco M. Romero'
'Eduard Rusanov'
'Helen Stoeckli-Evans'
_publ_section_title
;
 Ferromagnetism and Chirality in Two-Dimensional Cyanide-Bridged
 Bimetallic Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4615
_journal_page_last               4617
_journal_paper_doi               10.1021/ic0257219
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C48 H88 Fe2 N24 Ni3 O2'
_chemical_formula_weight         1321.25
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.107(11)
_cell_angle_beta                 93.897(11)
_cell_angle_gamma                109.239(11)
_cell_formula_units_Z            1
_cell_length_a                   9.0917(8)
_cell_length_b                   12.6682(12)
_cell_length_c                   14.9606(14)
_cell_measurement_reflns_used    6539
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      2.00
_cell_volume                     1593.0(3)
_computing_cell_refinement       'CELL (Stoe IPDS Software, 2000)'
_computing_data_collection       'EXPOSE (Stoe IPDS Software, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS Software, 2000)'
_computing_molecular_graphics    'PLATON99 (Spek, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi oscillation'
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.1412
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12498
_diffrn_reflns_theta_full        25.92
_diffrn_reflns_theta_max         25.92
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.709
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         10383
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.709
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0035P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0583
_reflns_number_gt                6115
_reflns_number_total             10383
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic0257219_s1_1.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               4318495
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.6902(3) -0.93496(18) -1.11968(14) 0.01632(15) Uani 1 1 d . . .
Fe2 Fe -0.1923(3) -0.93373(19) -0.61721(16) 0.01576(15) Uani 1 1 d . . .
Ni1 Ni -0.26641(9) -1.00073(7) -0.93541(6) 0.0155(3) Uani 1 1 d . . .
Ni2 Ni -0.6918(2) -0.93692(15) -0.61970(13) 0.01359(15) Uani 1 1 d . . .
Ni3 Ni -0.10632(9) -0.85600(7) -0.29881(5) 0.0157(3) Uani 1 1 d . . .
N1 N -0.0768(9) -0.8736(6) -0.9716(5) 0.0129(18) Uani 1 1 d . . .
H1A H 0.0154 -0.8865 -0.9584 0.015 Uiso 1 1 calc R . .
H1B H -0.0917 -0.8741 -1.0331 0.015 Uiso 1 1 calc R . .
N2 N -0.3212(10) -0.8588(7) -0.8719(6) 0.0156(19) Uani 1 1 d . . .
H2A H -0.4275 -0.8732 -0.8822 0.019 Uiso 1 1 calc R . .
H2B H -0.2912 -0.8439 -0.8099 0.019 Uiso 1 1 calc R . .
N3 N -0.4436(11) -1.1255(7) -0.8873(6) 0.026(2) Uani 1 1 d . . .
H3A H -0.4450 -1.1020 -0.8260 0.031 Uiso 1 1 calc R . .
H3B H -0.5401 -1.1356 -0.9177 0.031 Uiso 1 1 calc R . .
N4 N -0.2114(10) -1.1437(7) -0.9916(6) 0.0201(19) Uani 1 1 d . . .
H4A H -0.1878 -1.1395 -1.0501 0.024 Uiso 1 1 calc R . .
H4B H -0.1256 -1.1466 -0.9571 0.024 Uiso 1 1 calc R . .
N5 N -0.7330(10) -0.8273(6) -0.7004(6) 0.0162(19) Uani 1 1 d . . .
H5A H -0.7408 -0.8586 -0.7611 0.019 Uiso 1 1 calc R . .
H5B H -0.8260 -0.8164 -0.6900 0.019 Uiso 1 1 calc R . .
N6 N -0.5291(10) -0.7856(7) -0.5454(6) 0.018(2) Uani 1 1 d . . .
H6A H -0.5360 -0.7827 -0.4841 0.022 Uiso 1 1 calc R . .
H6B H -0.4291 -0.7825 -0.5553 0.022 Uiso 1 1 calc R . .
N7 N -0.8610(10) -1.0882(6) -0.6938(6) 0.017(2) Uani 1 1 d . . .
H7A H -0.9537 -1.0762 -0.7077 0.021 Uiso 1 1 calc R . .
H7B H -0.8268 -1.1108 -0.7476 0.021 Uiso 1 1 calc R . .
N8 N -0.6468(9) -1.0510(6) -0.5415(5) 0.0159(19) Uani 1 1 d . . .
H8A H -0.5403 -1.0357 -0.5307 0.019 Uiso 1 1 calc R . .
H8B H -0.6841 -1.0421 -0.4862 0.019 Uiso 1 1 calc R . .
N9 N 0.0741(10) -0.7423(7) -0.3513(6) 0.0164(19) Uani 1 1 d . . .
H9A H 0.1652 -0.7579 -0.3412 0.020 Uiso 1 1 calc R . .
H9B H 0.0487 -0.7518 -0.4133 0.020 Uiso 1 1 calc R . .
N10 N -0.1411(11) -0.7077(7) -0.2407(6) 0.026(2) Uani 1 1 d . . .
H10A H -0.2468 -0.7190 -0.2450 0.031 Uiso 1 1 calc R . .
H10B H -0.1003 -0.6870 -0.1800 0.031 Uiso 1 1 calc R . .
N11 N -0.2881(10) -0.9745(7) -0.2531(6) 0.022(2) Uani 1 1 d . . .
H11A H -0.2945 -0.9483 -0.1930 0.026 Uiso 1 1 calc R . .
H11B H -0.3819 -0.9852 -0.2870 0.026 Uiso 1 1 calc R . .
N12 N -0.0685(10) -1.0033(7) -0.3607(6) 0.018(2) Uani 1 1 d . . .
H12A H -0.0563 -1.0008 -0.4210 0.022 Uiso 1 1 calc R . .
H12B H 0.0222 -1.0068 -0.3321 0.022 Uiso 1 1 calc R . .
N13 N -0.4241(10) -1.0114(7) -1.0477(6) 0.021(2) Uani 1 1 d . . .
N14 N -0.1149(10) -0.9875(7) -0.8129(6) 0.023(2) Uani 1 1 d . . .
N15 N -0.2645(11) -0.8762(8) -0.4227(7) 0.024(2) Uani 1 1 d . . .
N16 N -0.5230(10) -0.9616(7) -0.7059(6) 0.020(2) Uani 1 1 d . . .
N17 N -0.6856(11) -1.0144(8) -1.3269(6) 0.027(2) Uani 1 1 d . . .
N18 N -0.9479(11) -1.1636(9) -1.1109(6) 0.037(2) Uani 1 1 d . . .
N19 N -0.9502(10) -0.8476(7) -1.1852(5) 0.019(2) Uani 1 1 d . . .
N20 N -0.7047(12) -0.8636(9) -0.9139(7) 0.032(3) Uani 1 1 d . . .
N21 N -0.4313(11) -0.7131(8) -1.1438(6) 0.034(2) Uani 1 1 d . . .
N22 N -0.3126(14) -1.1901(9) -0.6106(8) 0.045(3) Uani 1 1 d . . .
N23 N -0.0646(15) -0.6769(9) -0.6292(8) 0.049(3) Uani 1 1 d . . .
N24 N 0.1355(10) -0.9136(7) -0.5354(6) 0.022(2) Uani 1 1 d . . .
C1 C -0.2334(8) -0.7600(5) -0.9126(5) 0.0203(17) Uani 1 1 d . . .
H1 H -0.2850 -0.7721 -0.9764 0.024 Uiso 1 1 calc R . .
C2 C -0.2338(14) -0.6468(9) -0.8618(8) 0.026(2) Uani 1 1 d . . .
H2A H -0.3433 -0.6474 -0.8650 0.032 Uiso 1 1 calc R . .
H2B H -0.1936 -0.6370 -0.7968 0.032 Uiso 1 1 calc R . .
C3 C -0.1353(10) -0.5476(8) -0.8999(7) 0.044(3) Uani 1 1 d . . .
H3A H -0.1329 -0.4755 -0.8617 0.052 Uiso 1 1 calc R . .
H3B H -0.1827 -0.5517 -0.9625 0.052 Uiso 1 1 calc R . .
C4 C 0.0331(9) -0.5484(5) -0.9021(5) 0.040(2) Uani 1 1 d . . .
H4A H 0.0844 -0.5354 -0.8389 0.048 Uiso 1 1 calc R . .
H4B H 0.0941 -0.4854 -0.9310 0.048 Uiso 1 1 calc R . .
C5 C 0.0345(12) -0.6627(8) -0.9558(6) 0.032(2) Uani 1 1 d . . .
H5A H -0.0039 -0.6712 -1.0209 0.038 Uiso 1 1 calc R . .
H5B H 0.1433 -0.6634 -0.9515 0.038 Uiso 1 1 calc R . .
C6 C -0.0687(7) -0.7606(5) -0.9177(5) 0.0211(15) Uani 1 1 d . . .
H6 H -0.0203 -0.7541 -0.8541 0.025 Uiso 1 1 calc R . .
C7 C -0.4133(9) -1.2331(6) -0.9022(5) 0.0211(18) Uani 1 1 d . . .
H7 H -0.3283 -1.2261 -0.8532 0.025 Uiso 1 1 calc R . .
C8 C -0.5524(13) -1.3343(9) -0.8945(9) 0.032(3) Uani 1 1 d . . .
H8A H -0.6431 -1.3386 -0.9372 0.039 Uiso 1 1 calc R . .
H8B H -0.5810 -1.3245 -0.8318 0.039 Uiso 1 1 calc R . .
C9 C -0.5183(11) -1.4471(8) -0.9163(7) 0.039(3) Uani 1 1 d . . .
H9A H -0.4381 -1.4478 -0.8684 0.047 Uiso 1 1 calc R . .
H9B H -0.6154 -1.5123 -0.9164 0.047 Uiso 1 1 calc R . .
C10 C -0.4600(10) -1.4593(5) -1.0084(5) 0.046(2) Uani 1 1 d . . .
H10A H -0.5447 -1.4667 -1.0567 0.055 Uiso 1 1 calc R . .
H10B H -0.4334 -1.5296 -1.0196 0.055 Uiso 1 1 calc R . .
C11 C -0.3162(15) -1.3577(8) -1.0136(7) 0.032(3) Uani 1 1 d . . .
H11A H -0.2846 -1.3670 -1.0756 0.038 Uiso 1 1 calc R . .
H11B H -0.2281 -1.3550 -0.9696 0.038 Uiso 1 1 calc R . .
C12 C -0.3476(9) -1.2452(6) -0.9924(4) 0.0257(17) Uani 1 1 d . . .
H12 H -0.4299 -1.2476 -1.0414 0.031 Uiso 1 1 calc R . .
C13 C -0.6013(8) -0.7165(5) -0.6774(4) 0.0144(15) Uani 1 1 d . . .
H13 H -0.5083 -0.7269 -0.7046 0.017 Uiso 1 1 calc R . .
C14 C -0.6374(13) -0.6197(8) -0.7148(7) 0.024(2) Uani 1 1 d . . .
H14A H -0.6555 -0.6387 -0.7824 0.029 Uiso 1 1 calc R . .
H14B H -0.7342 -0.6119 -0.6928 0.029 Uiso 1 1 calc R . .
C15 C -0.5017(11) -0.5078(6) -0.6838(5) 0.032(2) Uani 1 1 d . . .
H15A H -0.4091 -0.5125 -0.7132 0.039 Uiso 1 1 calc R . .
H15B H -0.5309 -0.4458 -0.7039 0.039 Uiso 1 1 calc R . .
C16 C -0.4581(10) -0.4793(6) -0.5807(5) 0.032(2) Uani 1 1 d . . .
H16A H -0.3635 -0.4097 -0.5643 0.039 Uiso 1 1 calc R . .
H16B H -0.5449 -0.4631 -0.5517 0.039 Uiso 1 1 calc R . .
C17 C -0.4259(12) -0.5753(8) -0.5442(7) 0.025(2) Uani 1 1 d . . .
H17A H -0.3292 -0.5837 -0.5660 0.030 Uiso 1 1 calc R . .
H17B H -0.4076 -0.5559 -0.4767 0.030 Uiso 1 1 calc R . .
C18 C -0.5602(8) -0.6869(5) -0.5739(4) 0.0160(16) Uani 1 1 d . . .
H18 H -0.6543 -0.6790 -0.5466 0.019 Uiso 1 1 calc R . .
C19 C -0.8866(8) -1.1772(6) -0.6380(5) 0.0179(17) Uani 1 1 d . . .
H19 H -0.9466 -1.1578 -0.5881 0.021 Uiso 1 1 calc R . .
C20 C -0.9822(13) -1.2972(8) -0.6892(8) 0.030(3) Uani 1 1 d . . .
H20A H -1.0887 -1.3001 -0.7116 0.036 Uiso 1 1 calc R . .
H20B H -0.9313 -1.3166 -0.7428 0.036 Uiso 1 1 calc R . .
C21 C -0.9954(10) -1.3843(7) -0.6280(7) 0.047(3) Uani 1 1 d . . .
H21A H -1.0553 -1.3693 -0.5776 0.056 Uiso 1 1 calc R . .
H21B H -1.0537 -1.4617 -0.6637 0.056 Uiso 1 1 calc R . .
C22 C -0.8344(11) -1.3790(6) -0.5888(6) 0.042(2) Uani 1 1 d . . .
H22A H -0.7767 -1.3988 -0.6388 0.050 Uiso 1 1 calc R . .
H22B H -0.8457 -1.4348 -0.5480 0.050 Uiso 1 1 calc R . .
C23 C -0.7422(14) -1.2589(9) -0.5351(7) 0.031(3) Uani 1 1 d . . .
H23A H -0.7965 -1.2421 -0.4823 0.037 Uiso 1 1 calc R . .
H23B H -0.6364 -1.2557 -0.5110 0.037 Uiso 1 1 calc R . .
C24 C -0.7258(7) -1.1696(5) -0.5925(4) 0.0163(15) Uani 1 1 d . . .
H24 H -0.6619 -1.1837 -0.6419 0.020 Uiso 1 1 calc R . .
C25 C 0.1009(8) -0.6224(6) -0.3080(5) 0.0254(19) Uani 1 1 d . . .
H25 H 0.1631 -0.6077 -0.2468 0.030 Uiso 1 1 calc R . .
C26 C 0.1894(15) -0.5325(9) -0.3577(8) 0.039(3) Uani 1 1 d . . .
H26A H 0.2957 -0.5363 -0.3624 0.047 Uiso 1 1 calc R . .
H26B H 0.1347 -0.5480 -0.4205 0.047 Uiso 1 1 calc R . .
C27 C 0.2042(11) -0.4158(9) -0.3117(9) 0.053(3) Uani 1 1 d . . .
H27A H 0.2589 -0.3600 -0.3486 0.064 Uiso 1 1 calc R . .
H27B H 0.2678 -0.3968 -0.2512 0.064 Uiso 1 1 calc R . .
C28 C 0.0418(10) -0.4077(6) -0.2998(7) 0.052(2) Uani 1 1 d . . .
H28A H 0.0541 -0.3305 -0.2669 0.063 Uiso 1 1 calc R . .
H28B H -0.0187 -0.4205 -0.3605 0.063 Uiso 1 1 calc R . .
C29 C -0.0480(14) -0.4959(9) -0.2463(7) 0.041(3) Uani 1 1 d . . .
H29A H 0.0063 -0.4780 -0.1832 0.049 Uiso 1 1 calc R . .
H29B H -0.1550 -0.4929 -0.2429 0.049 Uiso 1 1 calc R . .
C30 C -0.0593(8) -0.6145(5) -0.2914(5) 0.0249(17) Uani 1 1 d . . .
H30 H -0.1228 -0.6320 -0.3526 0.030 Uiso 1 1 calc R . .
C31 C -0.2027(9) -1.1059(6) -0.3549(4) 0.0199(17) Uani 1 1 d . . .
H31 H -0.2895 -1.1128 -0.4027 0.024 Uiso 1 1 calc R . .
C32 C -0.1689(13) -1.2143(9) -0.3722(8) 0.029(3) Uani 1 1 d . . .
H32A H -0.0726 -1.2054 -0.3322 0.035 Uiso 1 1 calc R . .
H32B H -0.1485 -1.2296 -0.4363 0.035 Uiso 1 1 calc R . .
C33 C -0.3038(10) -1.3164(7) -0.3551(6) 0.028(2) Uani 1 1 d . . .
H33A H -0.3943 -1.3349 -0.4027 0.033 Uiso 1 1 calc R . .
H33B H -0.2698 -1.3835 -0.3595 0.033 Uiso 1 1 calc R . .
C34 C -0.3545(8) -1.2923(5) -0.2621(4) 0.0321(17) Uani 1 1 d . . .
H34A H -0.4471 -1.3574 -0.2553 0.039 Uiso 1 1 calc R . .
H34B H -0.2686 -1.2839 -0.2142 0.039 Uiso 1 1 calc R . .
C35 C -0.3953(12) -1.1855(8) -0.2496(5) 0.026(2) Uani 1 1 d . . .
H35A H -0.4253 -1.1710 -0.1876 0.032 Uiso 1 1 calc R . .
H35B H -0.4868 -1.1964 -0.2944 0.032 Uiso 1 1 calc R . .
C36 C -0.2591(8) -1.0833(5) -0.2619(4) 0.0223(15) Uani 1 1 d . . .
H36 H -0.1704 -1.0726 -0.2140 0.027 Uiso 1 1 calc R . .
C37 C -0.1351(12) -0.9661(9) -0.7362(8) 0.021(3) Uani 1 1 d . . .
C38 C -0.5272(12) -0.9879(8) -1.0796(7) 0.016(2) Uani 1 1 d . . .
C39 C -0.2441(12) -0.8967(8) -0.4966(7) 0.014(2) Uani 1 1 d . . .
C40 C -0.3994(14) -0.9506(8) -0.6763(6) 0.020(2) Uani 1 1 d . . .
C41 C -0.6854(12) -0.9878(9) -1.2487(7) 0.018(2) Uani 1 1 d . . .
C42 C -0.8495(13) -1.0763(11) -1.1166(7) 0.026(3) Uani 1 1 d . . .
C43 C -0.8509(12) -0.8767(8) -1.1576(6) 0.018(2) Uani 1 1 d . . .
C44 C -0.6942(13) -0.8842(9) -0.9910(8) 0.021(3) Uani 1 1 d . . .
C45 C -0.5281(12) -0.7924(9) -1.1304(6) 0.018(2) Uani 1 1 d . . .
C46 C -0.2682(15) -1.0920(11) -0.6134(8) 0.027(3) Uani 1 1 d . . .
C47 C -0.1146(13) -0.7714(10) -0.6243(7) 0.020(3) Uiso 1 1 d . . .
C48 C 0.0092(12) -0.9192(7) -0.5624(6) 0.013(2) Uani 1 1 d . . .
O1W O -0.8101(10) -1.1267(7) -0.9073(6) 0.050(2) Uani 1 1 d . . .
O2W O -0.5935(9) -0.7621(7) -0.3420(5) 0.0350(19) 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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
C42 Fe1 C38 92.1(4) . . ?
C42 Fe1 C43 89.4(5) . . ?
C38 Fe1 C43 178.1(6) . . ?
C42 Fe1 C44 89.9(5) . . ?
C38 Fe1 C44 85.3(5) . . ?
C43 Fe1 C44 93.4(4) . . ?
C42 Fe1 C41 89.7(4) . . ?
C38 Fe1 C41 93.9(4) . . ?
C43 Fe1 C41 87.3(4) . . ?
C44 Fe1 C41 179.2(6) . . ?
C42 Fe1 C45 176.7(6) . . ?
C38 Fe1 C45 88.6(4) . . ?
C43 Fe1 C45 90.0(4) . . ?
C44 Fe1 C45 93.3(4) . . ?
C41 Fe1 C45 87.1(4) . . ?
C48 Fe2 C46 90.7(5) . . ?
C48 Fe2 C37 91.1(4) . . ?
C46 Fe2 C37 90.5(5) . . ?
C48 Fe2 C39 87.9(4) . . ?
C46 Fe2 C39 91.0(5) . . ?
C37 Fe2 C39 178.2(6) . . ?
C48 Fe2 C40 178.7(6) . . ?
C46 Fe2 C40 88.9(5) . . ?
C37 Fe2 C40 87.7(4) . . ?
C39 Fe2 C40 93.4(5) . . ?
C48 Fe2 C47 89.8(4) . . ?
C46 Fe2 C47 178.6(7) . . ?
C37 Fe2 C47 88.2(5) . . ?
C39 Fe2 C47 90.3(4) . . ?
C40 Fe2 C47 90.6(5) . . ?
N13 Ni1 N4 95.5(3) . . ?
N13 Ni1 N1 95.0(3) . . ?
N4 Ni1 N1 98.6(3) . . ?
N13 Ni1 N3 90.3(3) . . ?
N4 Ni1 N3 81.8(4) . . ?
N1 Ni1 N3 174.6(3) . . ?
N13 Ni1 N2 87.0(3) . . ?
N4 Ni1 N2 177.0(3) . . ?
N1 Ni1 N2 82.9(3) . . ?
N3 Ni1 N2 96.4(3) . . ?
N13 Ni1 N14 175.9(4) . . ?
N4 Ni1 N14 87.4(3) . . ?
N1 Ni1 N14 87.4(3) . . ?
N3 Ni1 N14 87.3(3) . . ?
N2 Ni1 N14 90.0(3) . . ?
N6 Ni2 N5 82.1(3) . . ?
N6 Ni2 N7 178.5(5) . . ?
N5 Ni2 N7 97.3(3) . . ?
N6 Ni2 N8 98.7(3) . . ?
N5 Ni2 N8 178.0(5) . . ?
N7 Ni2 N8 82.0(3) . . ?
N6 Ni2 N16 91.5(3) . . ?
N5 Ni2 N16 88.4(3) . . ?
N7 Ni2 N16 89.8(3) . . ?
N8 Ni2 N16 89.7(3) . . ?
N6 Ni2 N24 89.4(3) . 1_455 ?
N5 Ni2 N24 91.1(4) . 1_455 ?
N7 Ni2 N24 89.3(3) . 1_455 ?
N8 Ni2 N24 90.7(3) . 1_455 ?
N16 Ni2 N24 178.9(5) . 1_455 ?
N10 Ni3 N11 99.7(3) . . ?
N10 Ni3 N9 82.5(4) . . ?
N11 Ni3 N9 177.1(3) . . ?
N10 Ni3 N12 178.2(3) . . ?
N11 Ni3 N12 81.8(3) . . ?
N9 Ni3 N12 95.9(3) . . ?
N10 Ni3 N19 92.7(3) . 1_656 ?
N11 Ni3 N19 90.9(3) . 1_656 ?
N9 Ni3 N19 90.9(3) . 1_656 ?
N12 Ni3 N19 88.2(3) . 1_656 ?
N10 Ni3 N15 91.8(4) . . ?
N11 Ni3 N15 88.9(3) . . ?
N9 Ni3 N15 89.1(3) . . ?
N12 Ni3 N15 87.4(4) . . ?
N19 Ni3 N15 175.5(3) 1_656 . ?
C6 N1 Ni1 107.8(5) . . ?
C1 N2 Ni1 106.9(6) . . ?
C7 N3 Ni1 109.5(6) . . ?
C12 N4 Ni1 108.0(6) . . ?
C13 N5 Ni2 109.1(5) . . ?
C18 N6 Ni2 109.8(5) . . ?
C19 N7 Ni2 108.8(5) . . ?
C24 N8 Ni2 109.1(5) . . ?
C25 N9 Ni3 111.2(6) . . ?
C30 N10 Ni3 108.3(6) . . ?
C36 N11 Ni3 109.4(6) . . ?
C31 N12 Ni3 110.4(6) . . ?
C38 N13 Ni1 150.3(8) . . ?
C37 N14 Ni1 128.6(9) . . ?
C39 N15 Ni3 128.0(9) . . ?
C40 N16 Ni2 121.2(8) . . ?
C43 N19 Ni3 146.6(8) . 1_454 ?
C48 N24 Ni2 125.0(8) . 1_655 ?
N2 C1 C6 108.0(6) . . ?
N2 C1 C2 113.5(7) . . ?
C6 C1 C2 111.7(7) . . ?
C3 C2 C1 112.7(9) . . ?
C2 C3 C4 110.6(7) . . ?
C3 C4 C5 111.4(7) . . ?
C6 C5 C4 110.3(7) . . ?
N1 C6 C1 108.9(5) . . ?
N1 C6 C5 111.6(6) . . ?
C1 C6 C5 113.5(6) . . ?
N3 C7 C8 113.6(8) . . ?
N3 C7 C12 108.2(6) . . ?
C8 C7 C12 113.7(7) . . ?
C7 C8 C9 111.9(9) . . ?
C10 C9 C8 110.5(8) . . ?
C9 C10 C11 111.6(7) . . ?
C10 C11 C12 111.8(9) . . ?
N4 C12 C7 109.0(6) . . ?
N4 C12 C11 114.5(7) . . ?
C7 C12 C11 111.1(6) . . ?
N5 C13 C18 107.6(5) . . ?
N5 C13 C14 113.5(6) . . ?
C18 C13 C14 111.4(6) . . ?
C15 C14 C13 110.5(7) . . ?
C16 C15 C14 112.1(7) . . ?
C17 C16 C15 112.0(7) . . ?
C18 C17 C16 112.1(7) . . ?
N6 C18 C17 114.0(6) . . ?
N6 C18 C13 106.8(6) . . ?
C17 C18 C13 111.4(6) . . ?
N7 C19 C20 114.8(6) . . ?
N7 C19 C24 108.2(6) . . ?
C20 C19 C24 112.2(7) . . ?
C21 C20 C19 111.2(8) . . ?
C22 C21 C20 111.0(7) . . ?
C21 C22 C23 109.7(8) . . ?
C24 C23 C22 112.3(7) . . ?
N8 C24 C23 114.1(6) . . ?
N8 C24 C19 107.4(6) . . ?
C23 C24 C19 111.3(6) . . ?
N9 C25 C26 116.4(8) . . ?
N9 C25 C30 107.2(6) . . ?
C26 C25 C30 111.6(8) . . ?
C27 C26 C25 112.6(10) . . ?
C26 C27 C28 110.7(9) . . ?
C29 C28 C27 110.7(9) . . ?
C30 C29 C28 110.8(9) . . ?
C29 C30 N10 114.6(7) . . ?
C29 C30 C25 112.4(7) . . ?
N10 C30 C25 108.5(6) . . ?
N12 C31 C32 114.4(8) . . ?
N12 C31 C36 107.2(6) . . ?
C32 C31 C36 113.1(7) . . ?
C31 C32 C33 112.8(9) . . ?
C34 C33 C32 111.5(7) . . ?
C35 C34 C33 111.2(6) . . ?
C34 C35 C36 111.8(8) . . ?
N11 C36 C35 116.1(7) . . ?
N11 C36 C31 107.8(5) . . ?
C35 C36 C31 110.7(6) . . ?
N14 C37 Fe2 173.3(10) . . ?
N13 C38 Fe1 173.2(9) . . ?
N15 C39 Fe2 174.6(11) . . ?
N16 C40 Fe2 176.0(9) . . ?
N17 C41 Fe1 176.0(10) . . ?
N18 C42 Fe1 177.3(9) . . ?
N19 C43 Fe1 175.5(9) . . ?
N20 C44 Fe1 174.0(10) . . ?
N21 C45 Fe1 174.2(9) . . ?
N22 C46 Fe2 178.8(11) . . ?
N23 C47 Fe2 177.7(12) . . ?
N24 C48 Fe2 174.7(9) . . ?
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 C42 1.905(13) . ?
Fe1 C38 1.916(11) . ?
Fe1 C43 1.931(12) . ?
Fe1 C44 1.937(12) . ?
Fe1 C41 1.949(11) . ?
Fe1 C45 1.957(11) . ?
Fe2 C48 1.894(11) . ?
Fe2 C46 1.905(13) . ?
Fe2 C37 1.909(12) . ?
Fe2 C39 1.921(11) . ?
Fe2 C40 1.954(12) . ?
Fe2 C47 1.965(12) . ?
Ni1 N13 2.090(9) . ?
Ni1 N4 2.100(9) . ?
Ni1 N1 2.105(7) . ?
Ni1 N3 2.110(9) . ?
Ni1 N2 2.120(9) . ?
Ni1 N14 2.166(9) . ?
Ni2 N6 2.081(8) . ?
Ni2 N5 2.083(9) . ?
Ni2 N7 2.102(8) . ?
Ni2 N8 2.117(8) . ?
Ni2 N16 2.138(9) . ?
Ni2 N24 2.145(9) 1_455 ?
Ni3 N10 2.073(9) . ?
Ni3 N11 2.073(9) . ?
Ni3 N9 2.088(8) . ?
Ni3 N12 2.092(9) . ?
Ni3 N19 2.105(8) 1_656 ?
Ni3 N15 2.194(9) . ?
N1 C6 1.503(10) . ?
N2 C1 1.492(11) . ?
N3 C7 1.463(11) . ?
N4 C12 1.460(10) . ?
N5 C13 1.485(9) . ?
N6 C18 1.487(10) . ?
N7 C19 1.474(10) . ?
N8 C24 1.486(9) . ?
N9 C25 1.487(11) . ?
N10 C30 1.517(11) . ?
N11 C36 1.475(10) . ?
N12 C31 1.480(10) . ?
N13 C38 1.167(12) . ?
N14 C37 1.178(13) . ?
N15 C39 1.138(12) . ?
N16 C40 1.135(12) . ?
N17 C41 1.165(13) . ?
N18 C42 1.192(14) . ?
N19 C43 1.158(12) . ?
N19 Ni3 2.105(8) 1_454 ?
N20 C44 1.160(14) . ?
N21 C45 1.152(13) . ?
N22 C46 1.182(15) . ?
N23 C47 1.148(14) . ?
N24 C48 1.167(12) . ?
N24 Ni2 2.145(9) 1_655 ?
C1 C6 1.507(9) . ?
C1 C2 1.513(13) . ?
C2 C3 1.504(15) . ?
C3 C4 1.537(11) . ?
C4 C5 1.545(12) . ?
C5 C6 1.508(11) . ?
C7 C8 1.502(12) . ?
C7 C12 1.519(10) . ?
C8 C9 1.549(15) . ?
C9 C10 1.513(13) . ?
C10 C11 1.520(13) . ?
C11 C12 1.533(13) . ?
C13 C18 1.524(8) . ?
C13 C14 1.543(11) . ?
C14 C15 1.519(13) . ?
C15 C16 1.521(9) . ?
C16 C17 1.512(13) . ?
C17 C18 1.509(11) . ?
C19 C20 1.525(12) . ?
C19 C24 1.537(8) . ?
C20 C21 1.522(13) . ?
C21 C22 1.516(12) . ?
C22 C23 1.532(13) . ?
C23 C24 1.501(12) . ?
C25 C26 1.498(13) . ?
C25 C30 1.526(10) . ?
C26 C27 1.486(16) . ?
C27 C28 1.534(12) . ?
C28 C29 1.525(13) . ?
C29 C30 1.513(12) . ?
C31 C32 1.491(13) . ?
C31 C36 1.533(9) . ?
C32 C33 1.531(14) . ?
C33 C34 1.512(11) . ?
C34 C35 1.504(12) . ?
C35 C36 1.514(11) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N13 Ni1 N1 C6 97.8(5) . . . . ?
N4 Ni1 N1 C6 -165.9(5) . . . . ?
N3 Ni1 N1 C6 -72(4) . . . . ?
N2 Ni1 N1 C6 11.5(5) . . . . ?
N14 Ni1 N1 C6 -78.9(5) . . . . ?
N13 Ni1 N2 C1 -77.6(5) . . . . ?
N4 Ni1 N2 C1 139(6) . . . . ?
N1 Ni1 N2 C1 17.8(5) . . . . ?
N3 Ni1 N2 C1 -167.5(5) . . . . ?
N14 Ni1 N2 C1 105.2(5) . . . . ?
N13 Ni1 N3 C7 106.5(6) . . . . ?
N4 Ni1 N3 C7 11.0(6) . . . . ?
N1 Ni1 N3 C7 -84(4) . . . . ?
N2 Ni1 N3 C7 -166.5(6) . . . . ?
N14 Ni1 N3 C7 -76.8(6) . . . . ?
N13 Ni1 N4 C12 -71.6(6) . . . . ?
N1 Ni1 N4 C12 -167.5(5) . . . . ?
N3 Ni1 N4 C12 17.9(5) . . . . ?
N2 Ni1 N4 C12 72(6) . . . . ?
N14 Ni1 N4 C12 105.6(6) . . . . ?
N6 Ni2 N5 C13 15.5(5) . . . . ?
N7 Ni2 N5 C13 -165.8(6) . . . . ?
N8 Ni2 N5 C13 -98(12) . . . . ?
N16 Ni2 N5 C13 -76.2(6) . . . . ?
N24 Ni2 N5 C13 104.8(6) 1_455 . . . ?
N5 Ni2 N6 C18 14.5(6) . . . . ?
N7 Ni2 N6 C18 -51(18) . . . . ?
N8 Ni2 N6 C18 -167.4(6) . . . . ?
N16 Ni2 N6 C18 102.6(6) . . . . ?
N24 Ni2 N6 C18 -76.8(6) 1_455 . . . ?
N6 Ni2 N7 C19 -100(17) . . . . ?
N5 Ni2 N7 C19 -165.4(6) . . . . ?
N8 Ni2 N7 C19 16.5(6) . . . . ?
N16 Ni2 N7 C19 106.2(6) . . . . ?
N24 Ni2 N7 C19 -74.4(6) 1_455 . . . ?
N6 Ni2 N8 C24 -167.9(6) . . . . ?
N5 Ni2 N8 C24 -55(12) . . . . ?
N7 Ni2 N8 C24 13.4(5) . . . . ?
N16 Ni2 N8 C24 -76.5(6) . . . . ?
N24 Ni2 N8 C24 102.6(6) 1_455 . . . ?
N10 Ni3 N9 C25 10.4(6) . . . . ?
N11 Ni3 N9 C25 150(6) . . . . ?
N12 Ni3 N9 C25 -170.4(6) . . . . ?
N19 Ni3 N9 C25 -82.2(6) 1_656 . . . ?
N15 Ni3 N9 C25 102.3(6) . . . . ?
N11 Ni3 N10 C30 -160.3(6) . . . . ?
N9 Ni3 N10 C30 17.8(5) . . . . ?
N12 Ni3 N10 C30 -11(11) . . . . ?
N19 Ni3 N10 C30 108.4(6) 1_656 . . . ?
N15 Ni3 N10 C30 -71.1(6) . . . . ?
N10 Ni3 N11 C36 -162.7(5) . . . . ?
N9 Ni3 N11 C36 58(7) . . . . ?
N12 Ni3 N11 C36 18.2(5) . . . . ?
N19 Ni3 N11 C36 -69.8(5) 1_656 . . . ?
N15 Ni3 N11 C36 105.7(6) . . . . ?
N10 Ni3 N12 C31 -139(11) . . . . ?
N11 Ni3 N12 C31 11.2(5) . . . . ?
N9 Ni3 N12 C31 -166.9(6) . . . . ?
N19 Ni3 N12 C31 102.4(6) 1_656 . . . ?
N15 Ni3 N12 C31 -78.0(6) . . . . ?
N4 Ni1 N13 C38 161.5(16) . . . . ?
N1 Ni1 N13 C38 -99.3(16) . . . . ?
N3 Ni1 N13 C38 79.7(16) . . . . ?
N2 Ni1 N13 C38 -16.7(16) . . . . ?
N14 Ni1 N13 C38 26(5) . . . . ?
N13 Ni1 N14 C37 -3(5) . . . . ?
N4 Ni1 N14 C37 -138.8(10) . . . . ?
N1 Ni1 N14 C37 122.5(10) . . . . ?
N3 Ni1 N14 C37 -56.9(10) . . . . ?
N2 Ni1 N14 C37 39.5(10) . . . . ?
N10 Ni3 N15 C39 133.3(10) . . . . ?
N11 Ni3 N15 C39 -127.0(10) . . . . ?
N9 Ni3 N15 C39 50.8(10) . . . . ?
N12 Ni3 N15 C39 -45.1(10) . . . . ?
N19 Ni3 N15 C39 -40(5) 1_656 . . . ?
N6 Ni2 N16 C40 46.6(9) . . . . ?
N5 Ni2 N16 C40 128.6(9) . . . . ?
N7 Ni2 N16 C40 -134.0(9) . . . . ?
N8 Ni2 N16 C40 -52.1(9) . . . . ?
N24 Ni2 N16 C40 -168(23) 1_455 . . . ?
Ni1 N2 C1 C6 -44.2(6) . . . . ?
Ni1 N2 C1 C2 -168.6(6) . . . . ?
N2 C1 C2 C3 175.9(7) . . . . ?
C6 C1 C2 C3 53.5(9) . . . . ?
C1 C2 C3 C4 -54.9(11) . . . . ?
C2 C3 C4 C5 55.4(10) . . . . ?
C3 C4 C5 C6 -54.3(9) . . . . ?
Ni1 N1 C6 C1 -39.2(6) . . . . ?
Ni1 N1 C6 C5 -165.2(5) . . . . ?
N2 C1 C6 N1 56.5(7) . . . . ?
C2 C1 C6 N1 -178.0(7) . . . . ?
N2 C1 C6 C5 -178.6(6) . . . . ?
C2 C1 C6 C5 -53.1(9) . . . . ?
C4 C5 C6 N1 177.0(7) . . . . ?
C4 C5 C6 C1 53.5(8) . . . . ?
Ni1 N3 C7 C8 -164.2(7) . . . . ?
Ni1 N3 C7 C12 -37.0(7) . . . . ?
N3 C7 C8 C9 176.7(9) . . . . ?
C12 C7 C8 C9 52.3(11) . . . . ?
C7 C8 C9 C10 -53.8(11) . . . . ?
C8 C9 C10 C11 55.9(11) . . . . ?
C9 C10 C11 C12 -56.3(10) . . . . ?
Ni1 N4 C12 C7 -43.3(7) . . . . ?
Ni1 N4 C12 C11 -168.5(6) . . . . ?
N3 C7 C12 N4 54.1(8) . . . . ?
C8 C7 C12 N4 -178.7(7) . . . . ?
N3 C7 C12 C11 -178.8(7) . . . . ?
C8 C7 C12 C11 -51.6(10) . . . . ?
C10 C11 C12 N4 176.9(7) . . . . ?
C10 C11 C12 C7 52.8(9) . . . . ?
Ni2 N5 C13 C18 -42.0(7) . . . . ?
Ni2 N5 C13 C14 -165.7(6) . . . . ?
N5 C13 C14 C15 176.5(8) . . . . ?
C18 C13 C14 C15 54.9(9) . . . . ?
C13 C14 C15 C16 -54.0(10) . . . . ?
C14 C15 C16 C17 53.8(11) . . . . ?
C15 C16 C17 C18 -53.8(11) . . . . ?
Ni2 N6 C18 C17 -164.2(7) . . . . ?
Ni2 N6 C18 C13 -40.7(7) . . . . ?
C16 C17 C18 N6 175.7(8) . . . . ?
C16 C17 C18 C13 54.7(10) . . . . ?
N5 C13 C18 N6 54.6(8) . . . . ?
C14 C13 C18 N6 179.6(7) . . . . ?
N5 C13 C18 C17 179.6(7) . . . . ?
C14 C13 C18 C17 -55.4(9) . . . . ?
Ni2 N7 C19 C20 -168.8(7) . . . . ?
Ni2 N7 C19 C24 -42.7(7) . . . . ?
N7 C19 C20 C21 176.9(8) . . . . ?
C24 C19 C20 C21 53.0(11) . . . . ?
C19 C20 C21 C22 -56.5(12) . . . . ?
C20 C21 C22 C23 57.9(12) . . . . ?
C21 C22 C23 C24 -57.4(12) . . . . ?
Ni2 N8 C24 C23 -163.5(7) . . . . ?
Ni2 N8 C24 C19 -39.6(7) . . . . ?
C22 C23 C24 N8 176.0(8) . . . . ?
C22 C23 C24 C19 54.2(11) . . . . ?
N7 C19 C24 N8 55.0(8) . . . . ?
C20 C19 C24 N8 -177.4(7) . . . . ?
N7 C19 C24 C23 -179.4(7) . . . . ?
C20 C19 C24 C23 -51.8(9) . . . . ?
Ni3 N9 C25 C26 -161.8(7) . . . . ?
Ni3 N9 C25 C30 -36.1(7) . . . . ?
N9 C25 C26 C27 177.4(8) . . . . ?
C30 C25 C26 C27 53.9(11) . . . . ?
C25 C26 C27 C28 -56.5(13) . . . . ?
C26 C27 C28 C29 57.0(13) . . . . ?
C27 C28 C29 C30 -55.3(11) . . . . ?
C28 C29 C30 N10 177.6(8) . . . . ?
C28 C29 C30 C25 53.2(10) . . . . ?
Ni3 N10 C30 C29 -169.2(7) . . . . ?
Ni3 N10 C30 C25 -42.7(7) . . . . ?
N9 C25 C30 C29 179.4(7) . . . . ?
C26 C25 C30 C29 -52.1(10) . . . . ?
N9 C25 C30 N10 51.7(8) . . . . ?
C26 C25 C30 N10 -179.8(7) . . . . ?
Ni3 N12 C31 C32 -163.3(7) . . . . ?
Ni3 N12 C31 C36 -37.1(7) . . . . ?
N12 C31 C32 C33 173.5(8) . . . . ?
C36 C31 C32 C33 50.4(10) . . . . ?
C31 C32 C33 C34 -51.4(10) . . . . ?
C32 C33 C34 C35 54.5(10) . . . . ?
C33 C34 C35 C36 -57.5(8) . . . . ?
Ni3 N11 C36 C35 -168.1(5) . . . . ?
Ni3 N11 C36 C31 -43.4(7) . . . . ?
C34 C35 C36 N11 178.6(6) . . . . ?
C34 C35 C36 C31 55.4(8) . . . . ?
N12 C31 C36 N11 53.0(8) . . . . ?
C32 C31 C36 N11 180.0(7) . . . . ?
N12 C31 C36 C35 -179.0(7) . . . . ?
C32 C31 C36 C35 -52.1(9) . . . . ?
Ni1 N14 C37 Fe2 11(9) . . . . ?
C48 Fe2 C37 N14 177(8) . . . . ?
C46 Fe2 C37 N14 87(8) . . . . ?
C39 Fe2 C37 N14 -128(17) . . . . ?
C40 Fe2 C37 N14 -2(8) . . . . ?
C47 Fe2 C37 N14 -93(8) . . . . ?
Ni1 N13 C38 Fe1 18(9) . . . . ?
C42 Fe1 C38 N13 -120(8) . . . . ?
C43 Fe1 C38 N13 21(25) . . . . ?
C44 Fe1 C38 N13 -30(8) . . . . ?
C41 Fe1 C38 N13 151(8) . . . . ?
C45 Fe1 C38 N13 64(8) . . . . ?
Ni3 N15 C39 Fe2 8(10) . . . . ?
C48 Fe2 C39 N15 -13(9) . . . . ?
C46 Fe2 C39 N15 77(9) . . . . ?
C37 Fe2 C39 N15 -68(24) . . . . ?
C40 Fe2 C39 N15 166(9) . . . . ?
C47 Fe2 C39 N15 -103(9) . . . . ?
Ni2 N16 C40 Fe2 22(13) . . . . ?
C48 Fe2 C40 N16 140(20) . . . . ?
C46 Fe2 C40 N16 69(13) . . . . ?
C37 Fe2 C40 N16 159(13) . . . . ?
C39 Fe2 C40 N16 -22(13) . . . . ?
C47 Fe2 C40 N16 -113(13) . . . . ?
C42 Fe1 C41 N17 116(15) . . . . ?
C38 Fe1 C41 N17 -152(15) . . . . ?
C43 Fe1 C41 N17 27(15) . . . . ?
C44 Fe1 C41 N17 176(100) . . . . ?
C45 Fe1 C41 N17 -63(15) . . . . ?
C38 Fe1 C42 N18 70(22) . . . . ?
C43 Fe1 C42 N18 -109(22) . . . . ?
C44 Fe1 C42 N18 -16(22) . . . . ?
C41 Fe1 C42 N18 164(22) . . . . ?
C45 Fe1 C42 N18 173(14) . . . . ?
Ni3 N19 C43 Fe1 -19(13) 1_454 . . . ?
C42 Fe1 C43 N19 -58(12) . . . . ?
C38 Fe1 C43 N19 161(11) . . . . ?
C44 Fe1 C43 N19 -148(12) . . . . ?
C41 Fe1 C43 N19 31(12) . . . . ?
C45 Fe1 C43 N19 118(12) . . . . ?
C42 Fe1 C44 N20 10(11) . . . . ?
C38 Fe1 C44 N20 -82(11) . . . . ?
C43 Fe1 C44 N20 100(11) . . . . ?
C41 Fe1 C44 N20 -50(51) . . . . ?
C45 Fe1 C44 N20 -170(11) . . . . ?
C42 Fe1 C45 N21 -21(20) . . . . ?
C38 Fe1 C45 N21 83(10) . . . . ?
C43 Fe1 C45 N21 -99(10) . . . . ?
C44 Fe1 C45 N21 168(10) . . . . ?
C41 Fe1 C45 N21 -11(10) . . . . ?
C48 Fe2 C46 N22 -10(54) . . . . ?
C37 Fe2 C46 N22 81(54) . . . . ?
C39 Fe2 C46 N22 -98(54) . . . . ?
C40 Fe2 C46 N22 168(100) . . . . ?
C47 Fe2 C46 N22 102(57) . . . . ?
C48 Fe2 C47 N23 38(27) . . . . ?
C46 Fe2 C47 N23 -74(45) . . . . ?
C37 Fe2 C47 N23 -53(27) . . . . ?
C39 Fe2 C47 N23 126(27) . . . . ?
C40 Fe2 C47 N23 -141(27) . . . . ?
Ni2 N24 C48 Fe2 11(10) 1_655 . . . ?
C46 Fe2 C48 N24 80(9) . . . . ?
C37 Fe2 C48 N24 -10(9) . . . . ?
C39 Fe2 C48 N24 171(9) . . . . ?
C40 Fe2 C48 N24 8(33) . . . . ?
C47 Fe2 C48 N24 -99(9) . . . . ?
