#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/84/4318496.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_4318496
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                98.900(10)
_cell_angle_beta                 93.950(10)
_cell_angle_gamma                109.450(10)
_cell_formula_units_Z            1
_cell_length_a                   9.0858(10)
_cell_length_b                   12.6638(15)
_cell_length_c                   14.9822(16)
_cell_measurement_reflns_used    5846
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      2.01
_cell_volume                     1592.4(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 0.783
_diffrn_measured_fraction_theta_max 0.783
_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  0.1191
_diffrn_reflns_av_sigmaI/netI    0.1538
_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       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9016
_diffrn_reflns_theta_full        25.87
_diffrn_reflns_theta_max         25.87
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_type   empirical_DIFABS
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_coef       0.0021(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7878
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0604
_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)+(0.0752P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                4413
_reflns_number_total             7878
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic0257219_s1_2.cif
_cod_data_source_block           compound2
_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               4318496
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 0.6906(4) 0.9349(3) 1.1195(2) 0.0206(3) Uani 1 1 d . . .
Fe2 Fe 0.1930(4) 0.9334(3) 0.6173(2) 0.0193(3) Uani 1 1 d . . .
Ni1 Ni 0.26632(16) 1.00066(11) 0.93537(10) 0.0206(6) Uani 1 1 d . . .
Ni2 Ni 0.6920(3) 0.9369(2) 0.6200(2) 0.0177(3) Uani 1 1 d . . .
Ni3 Ni 0.10645(16) 0.85640(11) 0.29877(9) 0.0189(5) Uani 1 1 d . . .
N1 N 0.0837(17) 0.8754(11) 0.9731(9) 0.0207(16) Uani 1 1 d . . .
H1A H 0.1039 0.8744 1.0339 0.025 Uiso 1 1 calc R . .
H1B H -0.0082 0.8902 0.9642 0.025 Uiso 1 1 calc R . .
N2 N 0.3245(16) 0.8577(11) 0.8746(10) 0.022(3) Uani 1 1 d . . .
H2A H 0.2969 0.8423 0.8125 0.026 Uiso 1 1 calc R . .
H2B H 0.4309 0.8728 0.8866 0.026 Uiso 1 1 calc R . .
N3 N 0.4416(19) 1.1233(11) 0.8864(10) 0.031(4) Uani 1 1 d . . .
H3A H 0.5385 1.1336 0.9165 0.038 Uiso 1 1 calc R . .
H3B H 0.4420 1.0993 0.8253 0.038 Uiso 1 1 calc R . .
N4 N 0.2094(18) 1.1446(12) 0.9923(12) 0.032(4) Uani 1 1 d . . .
H4A H 0.1247 1.1484 0.9573 0.038 Uiso 1 1 calc R . .
H4B H 0.1841 1.1396 1.0503 0.038 Uiso 1 1 calc R . .
N5 N 0.7354(17) 0.8268(10) 0.6996(10) 0.022(3) Uani 1 1 d . . .
H5A H 0.8274 0.8151 0.6878 0.026 Uiso 1 1 calc R . .
H5B H 0.7454 0.8577 0.7604 0.026 Uiso 1 1 calc R . .
N6 N 0.5287(17) 0.7835(11) 0.5456(9) 0.0207(16) Uani 1 1 d . . .
H6A H 0.4283 0.7793 0.5556 0.025 Uiso 1 1 calc R . .
H6B H 0.5353 0.7807 0.4843 0.025 Uiso 1 1 calc R . .
N7 N 0.8623(16) 1.0863(10) 0.6940(10) 0.023(3) Uani 1 1 d . . .
H7A H 0.8277 1.1103 0.7471 0.027 Uiso 1 1 calc R . .
H7B H 0.9542 1.0737 0.7087 0.027 Uiso 1 1 calc R . .
N8 N 0.6471(17) 1.0495(11) 0.5395(9) 0.0207(16) Uani 1 1 d . . .
H8A H 0.6864 1.0412 0.4849 0.025 Uiso 1 1 calc R . .
H8B H 0.5405 1.0338 0.5277 0.025 Uiso 1 1 calc R . .
N9 N -0.0770(16) 0.7410(11) 0.3504(10) 0.025(3) Uani 1 1 d . . .
H9A H -0.0533 0.7510 0.4125 0.030 Uiso 1 1 calc R . .
H9B H -0.1684 0.7558 0.3390 0.030 Uiso 1 1 calc R . .
N10 N 0.1400(17) 0.7068(12) 0.2424(9) 0.025(3) Uani 1 1 d . . .
H10A H 0.0972 0.6851 0.1821 0.030 Uiso 1 1 calc R . .
H10B H 0.2459 0.7189 0.2454 0.030 Uiso 1 1 calc R . .
N11 N 0.2974(18) 0.9775(12) 0.2545(10) 0.030(3) Uani 1 1 d . . .
H11A H 0.3900 0.9893 0.2902 0.036 Uiso 1 1 calc R . .
H11B H 0.3071 0.9521 0.1950 0.036 Uiso 1 1 calc R . .
N12 N 0.0687(17) 1.0031(11) 0.3614(9) 0.0207(16) Uani 1 1 d . . .
H12A H -0.0222 1.0069 0.3333 0.025 Uiso 1 1 calc R . .
H12B H 0.0571 1.0002 0.4216 0.025 Uiso 1 1 calc R . .
N13 N 0.4229(17) 1.0105(10) 1.0471(10) 0.024(3) Uani 1 1 d . . .
N14 N 0.1139(19) 0.9884(13) 0.8099(10) 0.033(4) Uani 1 1 d . . .
N15 N 0.2617(17) 0.8772(11) 0.4192(10) 0.024(3) Uani 1 1 d . . .
N16 N 0.5234(17) 0.9623(12) 0.7067(11) 0.033(4) Uani 1 1 d . . .
N17 N 0.6856(19) 1.0098(13) 1.3278(10) 0.027(3) Uani 1 1 d . . .
N18 N 0.945(2) 1.1623(15) 1.1094(13) 0.050(5) Uani 1 1 d . . .
N19 N 0.9488(18) 0.8466(12) 1.1861(9) 0.028(4) Uani 1 1 d . . .
N20 N 0.709(2) 0.8600(17) 0.9157(13) 0.046(5) Uani 1 1 d . . .
N21 N 0.4275(19) 0.7130(12) 1.1392(11) 0.034(4) Uani 1 1 d . . .
N22 N 0.304(2) 1.1896(12) 0.6085(13) 0.044(5) Uani 1 1 d . . .
N23 N 0.055(2) 0.6786(16) 0.6261(16) 0.058(6) Uani 1 1 d . . .
N24 N -0.1357(16) 0.9138(11) 0.5345(8) 0.021(3) Uani 1 1 d . . .
C1 C 0.2369(14) 0.7607(8) 0.9141(7) 0.020(2) Uiso 1 1 d . . .
H1 H 0.2868 0.7713 0.9780 0.024 Uiso 1 1 calc R . .
C2 C 0.234(2) 0.6465(13) 0.8611(11) 0.031(4) Uiso 1 1 d . . .
H2A H 0.3425 0.6456 0.8630 0.037 Uiso 1 1 calc R . .
H2B H 0.1917 0.6377 0.7966 0.037 Uiso 1 1 calc R . .
C3 C 0.1320(18) 0.5468(10) 0.9012(9) 0.038(3) Uiso 1 1 d . . .
H3A H 0.1289 0.4742 0.8638 0.046 Uiso 1 1 calc R . .
H3B H 0.1804 0.5517 0.9636 0.046 Uiso 1 1 calc R . .
C4 C -0.036(2) 0.5461(12) 0.9044(11) 0.050(4) Uiso 1 1 d . . .
H4A H -0.0905 0.5289 0.8416 0.060 Uiso 1 1 calc R . .
H4B H -0.0939 0.4857 0.9368 0.060 Uiso 1 1 calc R . .
C5 C -0.0345(18) 0.6598(11) 0.9525(10) 0.036(3) Uiso 1 1 d . . .
H5A H 0.0031 0.6695 1.0179 0.043 Uiso 1 1 calc R . .
H5B H -0.1440 0.6592 0.9480 0.043 Uiso 1 1 calc R . .
C6 C 0.0660(15) 0.7613(9) 0.9167(8) 0.026(2) Uiso 1 1 d . . .
H6 H 0.0193 0.7573 0.8533 0.031 Uiso 1 1 calc R . .
C7 C 0.4110(17) 1.2333(9) 0.9011(9) 0.030(3) Uiso 1 1 d . . .
H7 H 0.3260 1.2276 0.8526 0.036 Uiso 1 1 calc R . .
C8 C 0.5513(18) 1.3347(11) 0.8964(10) 0.030(3) Uiso 1 1 d . . .
H8A H 0.5850 1.3251 0.8352 0.037 Uiso 1 1 calc R . .
H8B H 0.6389 1.3388 0.9415 0.037 Uiso 1 1 calc R . .
C9 C 0.519(2) 1.4462(11) 0.9151(10) 0.038(3) Uiso 1 1 d . . .
H9A H 0.4394 1.4463 0.8666 0.045 Uiso 1 1 calc R . .
H9B H 0.6168 1.5111 0.9150 0.045 Uiso 1 1 calc R . .
C10 C 0.4589(17) 1.4593(10) 1.0074(9) 0.039(3) Uiso 1 1 d . . .
H10A H 0.5437 1.4681 1.0562 0.047 Uiso 1 1 calc R . .
H10B H 0.4311 1.5290 1.0173 0.047 Uiso 1 1 calc R . .
C11 C 0.3159(18) 1.3570(12) 1.0131(10) 0.035(4) Uiso 1 1 d . . .
H11A H 0.2278 1.3530 0.9684 0.042 Uiso 1 1 calc R . .
H11B H 0.2833 1.3672 1.0747 0.042 Uiso 1 1 calc R . .
C12 C 0.3477(16) 1.2453(9) 0.9944(9) 0.030(3) Uiso 1 1 d . . .
H12 H 0.4303 1.2476 1.0431 0.036 Uiso 1 1 calc R . .
C13 C 0.6024(16) 0.7180(9) 0.6772(8) 0.029(3) Uiso 1 1 d . . .
H13 H 0.5098 0.7291 0.7044 0.034 Uiso 1 1 calc R . .
C14 C 0.6376(18) 0.6184(11) 0.7142(10) 0.022(3) Uiso 1 1 d . . .
H14A H 0.7332 0.6097 0.6911 0.026 Uiso 1 1 calc R . .
H14B H 0.6578 0.6371 0.7816 0.026 Uiso 1 1 calc R . .
C15 C 0.4975(16) 0.5050(9) 0.6838(8) 0.029(3) Uiso 1 1 d . . .
H15A H 0.5255 0.4426 0.7040 0.034 Uiso 1 1 calc R . .
H15B H 0.4054 0.5107 0.7132 0.034 Uiso 1 1 calc R . .
C16 C 0.4558(18) 0.4782(10) 0.5850(9) 0.036(3) Uiso 1 1 d . . .
H16A H 0.3627 0.4073 0.5686 0.043 Uiso 1 1 calc R . .
H16B H 0.5440 0.4639 0.5563 0.043 Uiso 1 1 calc R . .
C17 C 0.419(2) 0.5746(13) 0.5459(12) 0.028(4) Uiso 1 1 d . . .
H17A H 0.3243 0.5848 0.5695 0.033 Uiso 1 1 calc R . .
H17B H 0.3966 0.5536 0.4786 0.033 Uiso 1 1 calc R . .
C18 C 0.5616(16) 0.6877(9) 0.5740(8) 0.025(3) Uiso 1 1 d . . .
H18 H 0.6544 0.6785 0.5460 0.029 Uiso 1 1 calc R . .
C19 C 0.8896(15) 1.1742(8) 0.6358(8) 0.023(2) Uiso 1 1 d . . .
H19 H 0.9507 1.1562 0.5862 0.027 Uiso 1 1 calc R . .
C20 C 0.980(2) 1.2954(13) 0.6906(12) 0.031(4) Uiso 1 1 d . . .
H20A H 1.0854 1.2998 0.7167 0.037 Uiso 1 1 calc R . .
H20B H 0.9224 1.3122 0.7416 0.037 Uiso 1 1 calc R . .
C21 C 0.9983(17) 1.3880(10) 0.6261(9) 0.033(3) Uiso 1 1 d . . .
H21A H 1.0569 1.4656 0.6614 0.040 Uiso 1 1 calc R . .
H21B H 1.0570 1.3725 0.5754 0.040 Uiso 1 1 calc R . .
C22 C 0.8325(16) 1.3796(10) 0.5886(9) 0.032(3) Uiso 1 1 d . . .
H22A H 0.8398 1.4352 0.5479 0.038 Uiso 1 1 calc R . .
H22B H 0.7758 1.3979 0.6395 0.038 Uiso 1 1 calc R . .
C23 C 0.741(2) 1.2576(14) 0.5352(13) 0.040(4) Uiso 1 1 d . . .
H23A H 0.6345 1.2527 0.5111 0.048 Uiso 1 1 calc R . .
H23B H 0.7960 1.2413 0.4827 0.048 Uiso 1 1 calc R . .
C24 C 0.7277(14) 1.1704(9) 0.5931(8) 0.023(2) Uiso 1 1 d . . .
H24 H 0.6651 1.1838 0.6432 0.027 Uiso 1 1 calc R . .
C25 C -0.1015(16) 0.6237(9) 0.3093(8) 0.026(3) Uiso 1 1 d . . .
H25 H -0.1649 0.6070 0.2482 0.031 Uiso 1 1 calc R . .
C26 C -0.189(2) 0.5352(12) 0.3623(10) 0.034(4) Uiso 1 1 d . . .
H26A H -0.2955 0.5379 0.3672 0.041 Uiso 1 1 calc R . .
H26B H -0.1323 0.5524 0.4247 0.041 Uiso 1 1 calc R . .
C27 C -0.201(2) 0.4151(12) 0.3151(11) 0.047(4) Uiso 1 1 d . . .
H27A H -0.2503 0.3600 0.3541 0.057 Uiso 1 1 calc R . .
H27B H -0.2717 0.3940 0.2568 0.057 Uiso 1 1 calc R . .
C28 C -0.0424(19) 0.4053(11) 0.2960(10) 0.046(3) Uiso 1 1 d . . .
H28A H 0.0212 0.4130 0.3546 0.055 Uiso 1 1 calc R . .
H28B H -0.0607 0.3284 0.2602 0.055 Uiso 1 1 calc R . .
C29 C 0.050(2) 0.4941(13) 0.2444(12) 0.047(4) Uiso 1 1 d . . .
H29A H -0.0031 0.4785 0.1814 0.057 Uiso 1 1 calc R . .
H29B H 0.1569 0.4902 0.2412 0.057 Uiso 1 1 calc R . .
C30 C 0.0634(16) 0.6149(10) 0.2932(9) 0.034(3) Uiso 1 1 d . . .
H30 H 0.1278 0.6319 0.3540 0.040 Uiso 1 1 calc R . .
C31 C 0.2037(15) 1.1053(9) 0.3551(8) 0.026(3) Uiso 1 1 d . . .
H31 H 0.2901 1.1133 0.4036 0.031 Uiso 1 1 calc R . .
C32 C 0.165(2) 1.2140(15) 0.3719(13) 0.041(5) Uiso 1 1 d . . .
H32A H 0.1419 1.2293 0.4353 0.049 Uiso 1 1 calc R . .
H32B H 0.0701 1.2053 0.3302 0.049 Uiso 1 1 calc R . .
C33 C 0.3076(18) 1.3151(10) 0.3550(9) 0.034(3) Uiso 1 1 d . . .
H33A H 0.2788 1.3845 0.3603 0.040 Uiso 1 1 calc R . .
H33B H 0.3968 1.3301 0.4027 0.040 Uiso 1 1 calc R . .
C34 C 0.3599(15) 1.2916(9) 0.2613(8) 0.029(3) Uiso 1 1 d . . .
H34A H 0.2743 1.2833 0.2132 0.035 Uiso 1 1 calc R . .
H34B H 0.4530 1.3570 0.2548 0.035 Uiso 1 1 calc R . .
C35 C 0.3998(15) 1.1863(9) 0.2495(9) 0.023(3) Uiso 1 1 d . . .
H35A H 0.4918 1.1975 0.2941 0.028 Uiso 1 1 calc R . .
H35B H 0.4293 1.1714 0.1876 0.028 Uiso 1 1 calc R . .
C36 C 0.2625(16) 1.0835(9) 0.2626(8) 0.030(3) Uiso 1 1 d . . .
H36 H 0.1740 1.0710 0.2140 0.037 Uiso 1 1 calc R . .
C37 C 0.135(2) 0.9669(13) 0.7388(12) 0.021(4) Uiso 1 1 d . . .
C38 C 0.520(2) 0.9857(13) 1.0806(12) 0.026(4) Uiso 1 1 d . . .
C39 C 0.245(2) 0.8975(12) 0.4992(11) 0.017(3) Uiso 1 1 d . . .
C40 C 0.400(2) 0.9503(13) 0.6757(12) 0.025(4) Uiso 1 1 d . . .
C41 C 0.687(2) 0.9898(12) 1.2500(11) 0.022(4) Uiso 1 1 d . . .
C42 C 0.848(2) 1.0784(15) 1.1158(12) 0.035(4) Uiso 1 1 d . . .
C43 C 0.845(2) 0.8737(12) 1.1583(11) 0.021(3) Uiso 1 1 d . . .
C44 C 0.701(2) 0.8867(13) 0.9925(11) 0.025(4) Uiso 1 1 d . . .
C45 C 0.521(2) 0.7907(14) 1.1299(11) 0.028(4) Uiso 1 1 d . . .
C46 C 0.265(2) 1.0926(14) 0.6135(12) 0.024(4) Uiso 1 1 d . . .
C47 C 0.108(3) 0.7690(17) 0.6240(14) 0.031(5) Uiso 1 1 d . . .
C48 C -0.012(2) 0.9195(13) 0.5642(11) 0.022(4) Uiso 1 1 d . . .
O1W O 0.814(2) 1.1281(14) 0.9075(12) 0.080(6) Uani 1 1 d . . .
O2W O 0.5903(16) 0.7579(11) 0.3423(8) 0.036(3) 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 C43 92.2(8) . . ?
C42 Fe1 C44 88.7(8) . . ?
C43 Fe1 C44 92.9(7) . . ?
C42 Fe1 C38 92.4(8) . . ?
C43 Fe1 C38 175.4(9) . . ?
C44 Fe1 C38 87.4(7) . . ?
C42 Fe1 C41 89.1(7) . . ?
C43 Fe1 C41 87.0(7) . . ?
C44 Fe1 C41 177.8(10) . . ?
C38 Fe1 C41 92.9(7) . . ?
C42 Fe1 C45 176.2(9) . . ?
C43 Fe1 C45 89.6(7) . . ?
C44 Fe1 C45 94.6(7) . . ?
C38 Fe1 C45 85.9(7) . . ?
C41 Fe1 C45 87.6(7) . . ?
C39 Fe2 C46 91.5(8) . . ?
C39 Fe2 C48 89.4(7) . . ?
C46 Fe2 C48 89.6(8) . . ?
C39 Fe2 C40 92.8(8) . . ?
C46 Fe2 C40 89.9(8) . . ?
C48 Fe2 C40 177.8(10) . . ?
C39 Fe2 C37 178.6(9) . . ?
C46 Fe2 C37 89.7(7) . . ?
C48 Fe2 C37 90.0(7) . . ?
C40 Fe2 C37 87.9(8) . . ?
C39 Fe2 C47 90.7(8) . . ?
C46 Fe2 C47 177.0(12) . . ?
C48 Fe2 C47 88.4(8) . . ?
C40 Fe2 C47 92.1(8) . . ?
C37 Fe2 C47 88.1(8) . . ?
N1 Ni1 N13 93.4(6) . . ?
N1 Ni1 N3 175.3(6) . . ?
N13 Ni1 N3 90.9(6) . . ?
N1 Ni1 N4 98.5(6) . . ?
N13 Ni1 N4 95.6(6) . . ?
N3 Ni1 N4 82.7(6) . . ?
N1 Ni1 N2 82.6(6) . . ?
N13 Ni1 N2 85.5(5) . . ?
N3 Ni1 N2 96.1(5) . . ?
N4 Ni1 N2 178.4(6) . . ?
N1 Ni1 N14 89.3(6) . . ?
N13 Ni1 N14 175.5(6) . . ?
N3 Ni1 N14 86.2(6) . . ?
N4 Ni1 N14 87.5(6) . . ?
N2 Ni1 N14 91.4(6) . . ?
N5 Ni2 N7 96.7(5) . . ?
N5 Ni2 N6 81.7(5) . . ?
N7 Ni2 N6 177.4(8) . . ?
N5 Ni2 N8 179.7(8) . . ?
N7 Ni2 N8 83.3(6) . . ?
N6 Ni2 N8 98.4(5) . . ?
N5 Ni2 N16 89.3(6) . . ?
N7 Ni2 N16 89.7(6) . . ?
N6 Ni2 N16 92.2(6) . . ?
N8 Ni2 N16 90.4(6) . . ?
N5 Ni2 N24 90.7(6) . 1_655 ?
N7 Ni2 N24 89.3(6) . 1_655 ?
N6 Ni2 N24 88.8(6) . 1_655 ?
N8 Ni2 N24 89.6(6) . 1_655 ?
N16 Ni2 N24 179.0(7) . 1_655 ?
N10 Ni3 N12 177.0(6) . . ?
N10 Ni3 N19 93.0(5) . 1_454 ?
N12 Ni3 N19 88.7(5) . 1_454 ?
N10 Ni3 N9 81.7(6) . . ?
N12 Ni3 N9 95.7(5) . . ?
N19 Ni3 N9 89.8(6) 1_454 . ?
N10 Ni3 N11 99.9(5) . . ?
N12 Ni3 N11 82.6(5) . . ?
N19 Ni3 N11 92.9(6) 1_454 . ?
N9 Ni3 N11 176.7(6) . . ?
N10 Ni3 N15 91.6(5) . . ?
N12 Ni3 N15 86.8(5) . . ?
N19 Ni3 N15 175.4(5) 1_454 . ?
N9 Ni3 N15 90.0(6) . . ?
N11 Ni3 N15 87.1(6) . . ?
C6 N1 Ni1 109.3(9) . . ?
C6 N1 H1A 109.8 . . ?
Ni1 N1 H1A 109.8 . . ?
C6 N1 H1B 109.8 . . ?
Ni1 N1 H1B 109.8 . . ?
H1A N1 H1B 108.3 . . ?
C1 N2 Ni1 107.2(9) . . ?
C1 N2 H2A 110.3 . . ?
Ni1 N2 H2A 110.3 . . ?
C1 N2 H2B 110.3 . . ?
Ni1 N2 H2B 110.3 . . ?
H2A N2 H2B 108.5 . . ?
C7 N3 Ni1 109.3(10) . . ?
C7 N3 H3A 109.8 . . ?
Ni1 N3 H3A 109.8 . . ?
C7 N3 H3B 109.8 . . ?
Ni1 N3 H3B 109.8 . . ?
H3A N3 H3B 108.3 . . ?
C12 N4 Ni1 107.0(10) . . ?
C12 N4 H4A 110.3 . . ?
Ni1 N4 H4A 110.3 . . ?
C12 N4 H4B 110.3 . . ?
Ni1 N4 H4B 110.3 . . ?
H4A N4 H4B 108.6 . . ?
C13 N5 Ni2 108.2(9) . . ?
C13 N5 H5A 110.1 . . ?
Ni2 N5 H5A 110.1 . . ?
C13 N5 H5B 110.1 . . ?
Ni2 N5 H5B 110.1 . . ?
H5A N5 H5B 108.4 . . ?
C18 N6 Ni2 109.4(8) . . ?
C18 N6 H6A 109.8 . . ?
Ni2 N6 H6A 109.8 . . ?
C18 N6 H6B 109.8 . . ?
Ni2 N6 H6B 109.8 . . ?
H6A N6 H6B 108.2 . . ?
C19 N7 Ni2 107.5(8) . . ?
C19 N7 H7A 110.2 . . ?
Ni2 N7 H7A 110.2 . . ?
C19 N7 H7B 110.2 . . ?
Ni2 N7 H7B 110.2 . . ?
H7A N7 H7B 108.5 . . ?
C24 N8 Ni2 107.4(8) . . ?
C24 N8 H8A 110.2 . . ?
Ni2 N8 H8A 110.2 . . ?
C24 N8 H8B 110.2 . . ?
Ni2 N8 H8B 110.2 . . ?
H8A N8 H8B 108.5 . . ?
C25 N9 Ni3 111.3(10) . . ?
C25 N9 H9A 109.4 . . ?
Ni3 N9 H9A 109.4 . . ?
C25 N9 H9B 109.4 . . ?
Ni3 N9 H9B 109.4 . . ?
H9A N9 H9B 108.0 . . ?
C30 N10 Ni3 109.7(10) . . ?
C30 N10 H10A 109.7 . . ?
Ni3 N10 H10A 109.7 . . ?
C30 N10 H10B 109.7 . . ?
Ni3 N10 H10B 109.7 . . ?
H10A N10 H10B 108.2 . . ?
C36 N11 Ni3 106.6(9) . . ?
C36 N11 H11A 110.4 . . ?
Ni3 N11 H11A 110.4 . . ?
C36 N11 H11B 110.4 . . ?
Ni3 N11 H11B 110.4 . . ?
H11A N11 H11B 108.6 . . ?
C31 N12 Ni3 109.6(10) . . ?
C31 N12 H12A 109.7 . . ?
Ni3 N12 H12A 109.7 . . ?
C31 N12 H12B 109.7 . . ?
Ni3 N12 H12B 109.7 . . ?
H12A N12 H12B 108.2 . . ?
C38 N13 Ni1 151.6(13) . . ?
C37 N14 Ni1 127.5(16) . . ?
C39 N15 Ni3 130.7(13) . . ?
C40 N16 Ni2 119.9(15) . . ?
C43 N19 Ni3 146.8(12) . 1_656 ?
C48 N24 Ni2 122.1(13) . 1_455 ?
N2 C1 C2 113.0(11) . . ?
N2 C1 C6 107.6(9) . . ?
C2 C1 C6 110.2(10) . . ?
N2 C1 H1 108.6 . . ?
C2 C1 H1 108.6 . . ?
C6 C1 H1 108.6 . . ?
C1 C2 C3 111.3(13) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C2 112.2(12) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 110.5(12) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 115.1(13) . . ?
C4 C5 H5A 108.5 . . ?
C6 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
C6 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 N1 114.6(11) . . ?
C5 C6 C1 110.8(9) . . ?
N1 C6 C1 105.3(9) . . ?
C5 C6 H6 108.7 . . ?
N1 C6 H6 108.7 . . ?
C1 C6 H6 108.7 . . ?
C8 C7 N3 113.7(12) . . ?
C8 C7 C12 111.7(10) . . ?
N3 C7 C12 107.3(11) . . ?
C8 C7 H7 108.0 . . ?
N3 C7 H7 108.0 . . ?
C12 C7 H7 108.0 . . ?
C7 C8 C9 112.7(13) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 109.6(12) . . ?
C8 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C9 111.6(12) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 112.4(12) . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
N4 C12 C11 113.7(12) . . ?
N4 C12 C7 108.0(11) . . ?
C11 C12 C7 109.4(10) . . ?
N4 C12 H12 108.5 . . ?
C11 C12 H12 108.5 . . ?
C7 C12 H12 108.5 . . ?
N5 C13 C18 107.8(11) . . ?
N5 C13 C14 113.2(11) . . ?
C18 C13 C14 110.2(10) . . ?
N5 C13 H13 108.5 . . ?
C18 C13 H13 108.5 . . ?
C14 C13 H13 108.5 . . ?
C15 C14 C13 110.8(11) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 111.4(11) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 113.3(11) . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 C18 109.6(12) . . ?
C16 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
N6 C18 C13 106.7(10) . . ?
N6 C18 C17 112.0(12) . . ?
C13 C18 C17 110.3(11) . . ?
N6 C18 H18 109.2 . . ?
C13 C18 H18 109.2 . . ?
C17 C18 H18 109.2 . . ?
N7 C19 C20 112.2(10) . . ?
N7 C19 C24 108.1(11) . . ?
C20 C19 C24 108.7(11) . . ?
N7 C19 H19 109.3 . . ?
C20 C19 H19 109.3 . . ?
C24 C19 H19 109.3 . . ?
C19 C20 C21 110.4(12) . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 107.8(12) . . ?
C22 C21 H21A 110.2 . . ?
C20 C21 H21A 110.2 . . ?
C22 C21 H21B 110.2 . . ?
C20 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C21 C22 C23 109.6(11) . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 112.0(13) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 N8 112.3(10) . . ?
C23 C24 C19 112.7(12) . . ?
N8 C24 C19 105.6(10) . . ?
C23 C24 H24 108.7 . . ?
N8 C24 H24 108.7 . . ?
C19 C24 H24 108.7 . . ?
N9 C25 C26 115.1(11) . . ?
N9 C25 C30 108.1(10) . . ?
C26 C25 C30 110.8(11) . . ?
N9 C25 H25 107.5 . . ?
C26 C25 H25 107.5 . . ?
C30 C25 H25 107.5 . . ?
C25 C26 C27 110.7(12) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 113.5(13) . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C29 C28 C27 113.3(13) . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 C30 109.9(14) . . ?
C28 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
N10 C30 C29 113.6(12) . . ?
N10 C30 C25 106.3(10) . . ?
C29 C30 C25 112.5(11) . . ?
N10 C30 H30 108.1 . . ?
C29 C30 H30 108.1 . . ?
C25 C30 H30 108.1 . . ?
N12 C31 C32 112.4(12) . . ?
N12 C31 C36 108.1(10) . . ?
C32 C31 C36 113.5(11) . . ?
N12 C31 H31 107.5 . . ?
C32 C31 H31 107.5 . . ?
C36 C31 H31 107.5 . . ?
C31 C32 C33 108.9(14) . . ?
C31 C32 H32A 109.9 . . ?
C33 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
C33 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C34 C33 C32 112.6(12) . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C35 C34 C33 110.9(10) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 111.7(11) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
N11 C36 C35 113.9(11) . . ?
N11 C36 C31 108.5(10) . . ?
C35 C36 C31 111.6(10) . . ?
N11 C36 H36 107.5 . . ?
C35 C36 H36 107.5 . . ?
C31 C36 H36 107.5 . . ?
N14 C37 Fe2 174.5(18) . . ?
N13 C38 Fe1 171.4(15) . . ?
N15 C39 Fe2 171.5(16) . . ?
N16 C40 Fe2 177.0(19) . . ?
N17 C41 Fe1 172.0(14) . . ?
N18 C42 Fe1 176.3(18) . . ?
N19 C43 Fe1 173.7(13) . . ?
N20 C44 Fe1 178.6(17) . . ?
N21 C45 Fe1 177.1(16) . . ?
N22 C46 Fe2 177.1(18) . . ?
N23 C47 Fe2 177(2) . . ?
N24 C48 Fe2 177.8(14) . . ?
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 1.91(2) . ?
Fe1 C43 1.915(17) . ?
Fe1 C44 1.925(17) . ?
Fe1 C38 1.955(18) . ?
Fe1 C41 1.978(16) . ?
Fe1 C45 1.994(19) . ?
Fe2 C39 1.890(17) . ?
Fe2 C46 1.913(18) . ?
Fe2 C48 1.919(17) . ?
Fe2 C40 1.948(18) . ?
Fe2 C37 1.953(19) . ?
Fe2 C47 1.99(2) . ?
Ni1 N1 2.060(15) . ?
Ni1 N13 2.081(14) . ?
Ni1 N3 2.086(16) . ?
Ni1 N4 2.128(15) . ?
Ni1 N2 2.139(12) . ?
Ni1 N14 2.210(14) . ?
Ni2 N5 2.083(15) . ?
Ni2 N7 2.090(12) . ?
Ni2 N6 2.098(13) . ?
Ni2 N8 2.122(14) . ?
Ni2 N16 2.147(16) . ?
Ni2 N24 2.155(14) 1_655 ?
Ni3 N10 2.078(15) . ?
Ni3 N12 2.093(14) . ?
Ni3 N19 2.098(15) 1_454 ?
Ni3 N9 2.102(14) . ?
Ni3 N11 2.122(16) . ?
Ni3 N15 2.137(15) . ?
N1 C6 1.509(17) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
N2 C1 1.460(18) . ?
N2 H2A 0.9200 . ?
N2 H2B 0.9200 . ?
N3 C7 1.496(17) . ?
N3 H3A 0.9200 . ?
N3 H3B 0.9200 . ?
N4 C12 1.456(19) . ?
N4 H4A 0.9200 . ?
N4 H4B 0.9200 . ?
N5 C13 1.470(17) . ?
N5 H5A 0.9200 . ?
N5 H5B 0.9200 . ?
N6 C18 1.458(17) . ?
N6 H6A 0.9200 . ?
N6 H6B 0.9200 . ?
N7 C19 1.485(18) . ?
N7 H7A 0.9200 . ?
N7 H7B 0.9200 . ?
N8 C24 1.522(16) . ?
N8 H8A 0.9200 . ?
N8 H8B 0.9200 . ?
N9 C25 1.453(17) . ?
N9 H9A 0.9200 . ?
N9 H9B 0.9200 . ?
N10 C30 1.49(2) . ?
N10 H10A 0.9200 . ?
N10 H10B 0.9200 . ?
N11 C36 1.469(17) . ?
N11 H11A 0.9200 . ?
N11 H11B 0.9200 . ?
N12 C31 1.479(18) . ?
N12 H12A 0.9200 . ?
N12 H12B 0.9200 . ?
N13 C38 1.14(2) . ?
N14 C37 1.10(2) . ?
N15 C39 1.22(2) . ?
N16 C40 1.13(2) . ?
N17 C41 1.15(2) . ?
N18 C42 1.16(3) . ?
N19 C43 1.17(2) . ?
N19 Ni3 2.098(15) 1_656 ?
N20 C44 1.16(2) . ?
N21 C45 1.10(2) . ?
N22 C46 1.18(2) . ?
N23 C47 1.09(3) . ?
N24 C48 1.15(2) . ?
N24 Ni2 2.155(14) 1_455 ?
C1 C2 1.529(18) . ?
C1 C6 1.558(17) . ?
C1 H1 1.0000 . ?
C2 C3 1.53(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.52(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.504(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.508(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 1.0000 . ?
C7 C8 1.49(2) . ?
C7 C12 1.553(18) . ?
C7 H7 1.0000 . ?
C8 C9 1.524(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.53(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.52(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.524(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12 1.0000 . ?
C13 C18 1.523(17) . ?
C13 C14 1.569(18) . ?
C13 H13 1.0000 . ?
C14 C15 1.545(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.460(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.55(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.554(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18 1.0000 . ?
C19 C20 1.544(18) . ?
C19 C24 1.546(17) . ?
C19 H19 1.0000 . ?
C20 C21 1.61(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.534(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.55(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.49(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24 1.0000 . ?
C25 C26 1.512(19) . ?
C25 C30 1.571(19) . ?
C25 H25 1.0000 . ?
C26 C27 1.537(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.53(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.52(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.55(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 1.0000 . ?
C31 C32 1.52(2) . ?
C31 C36 1.537(17) . ?
C31 H31 1.0000 . ?
C32 C33 1.56(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.531(18) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.483(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.524(17) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36 1.0000 . ?
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 -101.3(9) . . . . ?
N3 Ni1 N1 C6 58(7) . . . . ?
N4 Ni1 N1 C6 162.5(9) . . . . ?
N2 Ni1 N1 C6 -16.3(9) . . . . ?
N14 Ni1 N1 C6 75.2(9) . . . . ?
N1 Ni1 N2 C1 -15.8(8) . . . . ?
N13 Ni1 N2 C1 78.2(9) . . . . ?
N3 Ni1 N2 C1 168.7(9) . . . . ?
N4 Ni1 N2 C1 -149(19) . . . . ?
N14 Ni1 N2 C1 -105.0(9) . . . . ?
N1 Ni1 N3 C7 94(7) . . . . ?
N13 Ni1 N3 C7 -106.6(10) . . . . ?
N4 Ni1 N3 C7 -11.1(10) . . . . ?
N2 Ni1 N3 C7 167.9(10) . . . . ?
N14 Ni1 N3 C7 76.9(10) . . . . ?
N1 Ni1 N4 C12 165.1(10) . . . . ?
N13 Ni1 N4 C12 70.8(12) . . . . ?
N3 Ni1 N4 C12 -19.5(11) . . . . ?
N2 Ni1 N4 C12 -62(19) . . . . ?
N14 Ni1 N4 C12 -106.0(11) . . . . ?
N7 Ni2 N5 C13 165.1(10) . . . . ?
N6 Ni2 N5 C13 -16.9(10) . . . . ?
N8 Ni2 N5 C13 89(100) . . . . ?
N16 Ni2 N5 C13 75.4(10) . . . . ?
N24 Ni2 N5 C13 -105.5(10) 1_655 . . . ?
N5 Ni2 N6 C18 -14.1(10) . . . . ?
N7 Ni2 N6 C18 36(19) . . . . ?
N8 Ni2 N6 C18 166.2(10) . . . . ?
N16 Ni2 N6 C18 -103.1(11) . . . . ?
N24 Ni2 N6 C18 76.8(10) 1_655 . . . ?
N5 Ni2 N7 C19 163.2(10) . . . . ?
N6 Ni2 N7 C19 114(18) . . . . ?
N8 Ni2 N7 C19 -17.1(10) . . . . ?
N16 Ni2 N7 C19 -107.5(10) . . . . ?
N24 Ni2 N7 C19 72.7(10) 1_655 . . . ?
N5 Ni2 N8 C24 62(100) . . . . ?
N7 Ni2 N8 C24 -14.4(10) . . . . ?
N6 Ni2 N8 C24 167.5(10) . . . . ?
N16 Ni2 N8 C24 75.3(10) . . . . ?
N24 Ni2 N8 C24 -103.8(10) 1_655 . . . ?
N10 Ni3 N9 C25 -9.8(10) . . . . ?
N12 Ni3 N9 C25 171.8(11) . . . . ?
N19 Ni3 N9 C25 83.2(11) 1_454 . . . ?
N11 Ni3 N9 C25 -130(9) . . . . ?
N15 Ni3 N9 C25 -101.4(11) . . . . ?
N12 Ni3 N10 C30 13(10) . . . . ?
N19 Ni3 N10 C30 -109.2(10) 1_454 . . . ?
N9 Ni3 N10 C30 -19.8(9) . . . . ?
N11 Ni3 N10 C30 157.3(9) . . . . ?
N15 Ni3 N10 C30 70.0(10) . . . . ?
N10 Ni3 N11 C36 162.0(9) . . . . ?
N12 Ni3 N11 C36 -19.8(9) . . . . ?
N19 Ni3 N11 C36 68.4(10) 1_454 . . . ?
N9 Ni3 N11 C36 -79(10) . . . . ?
N15 Ni3 N11 C36 -106.9(10) . . . . ?
N10 Ni3 N12 C31 135(10) . . . . ?
N19 Ni3 N12 C31 -102.8(10) 1_454 . . . ?
N9 Ni3 N12 C31 167.5(9) . . . . ?
N11 Ni3 N12 C31 -9.6(9) . . . . ?
N15 Ni3 N12 C31 77.9(9) . . . . ?
N1 Ni1 N13 C38 95(3) . . . . ?
N3 Ni1 N13 C38 -84(3) . . . . ?
N4 Ni1 N13 C38 -166(3) . . . . ?
N2 Ni1 N13 C38 12(3) . . . . ?
N14 Ni1 N13 C38 -33(8) . . . . ?
N1 Ni1 N14 C37 -120.6(18) . . . . ?
N13 Ni1 N14 C37 7(8) . . . . ?
N3 Ni1 N14 C37 58.0(18) . . . . ?
N4 Ni1 N14 C37 140.8(18) . . . . ?
N2 Ni1 N14 C37 -38.0(18) . . . . ?
N10 Ni3 N15 C39 -131.3(16) . . . . ?
N12 Ni3 N15 C39 46.1(16) . . . . ?
N19 Ni3 N15 C39 38(8) 1_454 . . . ?
N9 Ni3 N15 C39 -49.6(16) . . . . ?
N11 Ni3 N15 C39 128.9(16) . . . . ?
N5 Ni2 N16 C40 -128.1(15) . . . . ?
N7 Ni2 N16 C40 135.2(15) . . . . ?
N6 Ni2 N16 C40 -46.4(15) . . . . ?
N8 Ni2 N16 C40 52.0(15) . . . . ?
N24 Ni2 N16 C40 142(46) 1_655 . . . ?
Ni1 N2 C1 C2 165.7(10) . . . . ?
Ni1 N2 C1 C6 43.8(10) . . . . ?
N2 C1 C2 C3 -176.3(12) . . . . ?
C6 C1 C2 C3 -55.9(15) . . . . ?
C1 C2 C3 C4 56.5(16) . . . . ?
C2 C3 C4 C5 -53.0(16) . . . . ?
C3 C4 C5 C6 52.5(16) . . . . ?
C4 C5 C6 N1 -172.2(12) . . . . ?
C4 C5 C6 C1 -53.2(15) . . . . ?
Ni1 N1 C6 C5 165.4(9) . . . . ?
Ni1 N1 C6 C1 43.4(11) . . . . ?
N2 C1 C6 C5 177.2(10) . . . . ?
C2 C1 C6 C5 53.6(14) . . . . ?
N2 C1 C6 N1 -58.4(12) . . . . ?
C2 C1 C6 N1 178.0(11) . . . . ?
Ni1 N3 C7 C8 161.8(10) . . . . ?
Ni1 N3 C7 C12 37.8(13) . . . . ?
N3 C7 C8 C9 -177.9(12) . . . . ?
C12 C7 C8 C9 -56.3(15) . . . . ?
C7 C8 C9 C10 55.9(16) . . . . ?
C8 C9 C10 C11 -55.1(16) . . . . ?
C9 C10 C11 C12 56.4(16) . . . . ?
Ni1 N4 C12 C11 166.9(10) . . . . ?
Ni1 N4 C12 C7 45.3(13) . . . . ?
C10 C11 C12 N4 -175.5(12) . . . . ?
C10 C11 C12 C7 -54.6(15) . . . . ?
C8 C7 C12 N4 178.6(12) . . . . ?
N3 C7 C12 N4 -56.2(14) . . . . ?
C8 C7 C12 C11 54.3(15) . . . . ?
N3 C7 C12 C11 179.5(11) . . . . ?
Ni2 N5 C13 C18 43.9(13) . . . . ?
Ni2 N5 C13 C14 166.1(10) . . . . ?
N5 C13 C14 C15 -176.7(13) . . . . ?
C18 C13 C14 C15 -55.9(16) . . . . ?
C13 C14 C15 C16 54.9(16) . . . . ?
C14 C15 C16 C17 -55.9(17) . . . . ?
C15 C16 C17 C18 56.6(18) . . . . ?
Ni2 N6 C18 C13 41.0(13) . . . . ?
Ni2 N6 C18 C17 161.9(11) . . . . ?
N5 C13 C18 N6 -56.7(15) . . . . ?
C14 C13 C18 N6 179.2(12) . . . . ?
N5 C13 C18 C17 -178.7(12) . . . . ?
C14 C13 C18 C17 57.3(16) . . . . ?
C16 C17 C18 N6 -175.2(13) . . . . ?
C16 C17 C18 C13 -56.5(17) . . . . ?
Ni2 N7 C19 C20 165.4(11) . . . . ?
Ni2 N7 C19 C24 45.6(12) . . . . ?
N7 C19 C20 C21 -176.9(14) . . . . ?
C24 C19 C20 C21 -57.4(17) . . . . ?
C19 C20 C21 C22 60.2(17) . . . . ?
C20 C21 C22 C23 -58.8(16) . . . . ?
C21 C22 C23 C24 59.0(18) . . . . ?
C22 C23 C24 N8 -176.4(13) . . . . ?
C22 C23 C24 C19 -57.3(18) . . . . ?
Ni2 N8 C24 C23 164.8(11) . . . . ?
Ni2 N8 C24 C19 41.7(13) . . . . ?
N7 C19 C24 C23 178.4(11) . . . . ?
C20 C19 C24 C23 56.4(16) . . . . ?
N7 C19 C24 N8 -58.7(14) . . . . ?
C20 C19 C24 N8 179.3(12) . . . . ?
Ni3 N9 C25 C26 160.2(10) . . . . ?
Ni3 N9 C25 C30 35.7(13) . . . . ?
N9 C25 C26 C27 -177.4(13) . . . . ?
C30 C25 C26 C27 -54.5(16) . . . . ?
C25 C26 C27 C28 53.6(17) . . . . ?
C26 C27 C28 C29 -52.9(18) . . . . ?
C27 C28 C29 C30 51.9(17) . . . . ?
Ni3 N10 C30 C29 167.6(11) . . . . ?
Ni3 N10 C30 C25 43.3(12) . . . . ?
C28 C29 C30 N10 -174.6(13) . . . . ?
C28 C29 C30 C25 -53.8(16) . . . . ?
N9 C25 C30 N10 -51.9(14) . . . . ?
C26 C25 C30 N10 -178.9(11) . . . . ?
N9 C25 C30 C29 -176.8(12) . . . . ?
C26 C25 C30 C29 56.2(15) . . . . ?
Ni3 N12 C31 C32 162.3(11) . . . . ?
Ni3 N12 C31 C36 36.2(12) . . . . ?
N12 C31 C32 C33 -174.8(12) . . . . ?
C36 C31 C32 C33 -51.7(16) . . . . ?
C31 C32 C33 C34 53.6(17) . . . . ?
C32 C33 C34 C35 -57.1(16) . . . . ?
C33 C34 C35 C36 56.8(14) . . . . ?
Ni3 N11 C36 C35 169.9(9) . . . . ?
Ni3 N11 C36 C31 44.9(12) . . . . ?
C34 C35 C36 N11 -178.2(11) . . . . ?
C34 C35 C36 C31 -54.8(13) . . . . ?
N12 C31 C36 N11 -55.0(14) . . . . ?
C32 C31 C36 N11 179.6(12) . . . . ?
N12 C31 C36 C35 178.6(10) . . . . ?
C32 C31 C36 C35 53.2(15) . . . . ?
Ni1 N14 C37 Fe2 -22(18) . . . . ?
C39 Fe2 C37 N14 133(35) . . . . ?
C46 Fe2 C37 N14 -77(17) . . . . ?
C48 Fe2 C37 N14 -167(17) . . . . ?
C40 Fe2 C37 N14 12(17) . . . . ?
C47 Fe2 C37 N14 105(17) . . . . ?
Ni1 N13 C38 Fe1 16(12) . . . . ?
C42 Fe1 C38 N13 89(10) . . . . ?
C43 Fe1 C38 N13 -93(16) . . . . ?
C44 Fe1 C38 N13 0(10) . . . . ?
C41 Fe1 C38 N13 178(10) . . . . ?
C45 Fe1 C38 N13 -94(10) . . . . ?
Ni3 N15 C39 Fe2 -11(10) . . . . ?
C46 Fe2 C39 N15 -75(9) . . . . ?
C48 Fe2 C39 N15 15(9) . . . . ?
C40 Fe2 C39 N15 -164(9) . . . . ?
C37 Fe2 C39 N15 75(45) . . . . ?
C47 Fe2 C39 N15 103(9) . . . . ?
Ni2 N16 C40 Fe2 -39(28) . . . . ?
C39 Fe2 C40 N16 38(27) . . . . ?
C46 Fe2 C40 N16 -53(27) . . . . ?
C48 Fe2 C40 N16 -128(30) . . . . ?
C37 Fe2 C40 N16 -143(27) . . . . ?
C47 Fe2 C40 N16 129(27) . . . . ?
C42 Fe1 C41 N17 -133(12) . . . . ?
C43 Fe1 C41 N17 -41(12) . . . . ?
C44 Fe1 C41 N17 -127(21) . . . . ?
C38 Fe1 C41 N17 135(12) . . . . ?
C45 Fe1 C41 N17 49(12) . . . . ?
C43 Fe1 C42 N18 71(29) . . . . ?
C44 Fe1 C42 N18 -21(29) . . . . ?
C38 Fe1 C42 N18 -109(29) . . . . ?
C41 Fe1 C42 N18 158(29) . . . . ?
C45 Fe1 C42 N18 -171(20) . . . . ?
Ni3 N19 C43 Fe1 48(16) 1_656 . . . ?
C42 Fe1 C43 N19 31(15) . . . . ?
C44 Fe1 C43 N19 120(14) . . . . ?
C38 Fe1 C43 N19 -147(10) . . . . ?
C41 Fe1 C43 N19 -58(15) . . . . ?
C45 Fe1 C43 N19 -146(15) . . . . ?
C42 Fe1 C44 N20 -18(69) . . . . ?
C43 Fe1 C44 N20 -111(69) . . . . ?
C38 Fe1 C44 N20 74(69) . . . . ?
C41 Fe1 C44 N20 -24(88) . . . . ?
C45 Fe1 C44 N20 160(69) . . . . ?
C42 Fe1 C45 N21 -24(45) . . . . ?
C43 Fe1 C45 N21 94(34) . . . . ?
C44 Fe1 C45 N21 -173(34) . . . . ?
C38 Fe1 C45 N21 -86(34) . . . . ?
C41 Fe1 C45 N21 7(34) . . . . ?
C39 Fe2 C46 N22 71(38) . . . . ?
C48 Fe2 C46 N22 -18(38) . . . . ?
C40 Fe2 C46 N22 164(38) . . . . ?
C37 Fe2 C46 N22 -108(38) . . . . ?
C47 Fe2 C46 N22 -65(49) . . . . ?
C39 Fe2 C47 N23 -88(46) . . . . ?
C46 Fe2 C47 N23 48(60) . . . . ?
C48 Fe2 C47 N23 1(46) . . . . ?
C40 Fe2 C47 N23 179(100) . . . . ?
C37 Fe2 C47 N23 91(46) . . . . ?
Ni2 N24 C48 Fe2 -36(46) 1_455 . . . ?
C39 Fe2 C48 N24 -147(45) . . . . ?
C46 Fe2 C48 N24 -55(45) . . . . ?
C40 Fe2 C48 N24 20(67) . . . . ?
C37 Fe2 C48 N24 34(45) . . . . ?
C47 Fe2 C48 N24 122(45) . . . . ?
