#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:51:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179427 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/24/4332442.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332442
loop_
_publ_author_name
'Li, Dongfeng'
'Clérac, Rodolphe'
'Parkin, Sean'
'Wang, Guangbin'
'Yee, Gordon T.'
'Holmes, Stephen M.'
_publ_section_title
;
 AnS= 2 Cyanide-Bridged Trinuclear FeIII2NiIISingle-Molecule Magnet
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5251
_journal_page_last               5253
_journal_paper_doi               10.1021/ic060379b
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C50 H44 B2 Fe2 N26 Ni O2'
_chemical_formula_weight         1233.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 105.0590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7275(2)
_cell_length_b                   22.6306(6)
_cell_length_c                   15.3268(4)
_cell_measurement_reflns_used    7098
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      67.99
_cell_measurement_theta_min      2.99
_cell_volume                     2923.22(13)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30933
_diffrn_reflns_theta_full        68.19
_diffrn_reflns_theta_max         68.19
_diffrn_reflns_theta_min         4.92
_exptl_absorpt_coefficient_mu    4.822
_exptl_absorpt_correction_T_max  0.8689
_exptl_absorpt_correction_T_min  0.6516
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, BRUKER SAINT'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.730
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         5314
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0691
_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)+(0.0912P)²+10.5343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                4355
_reflns_number_total             5314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060379bsup1.cif
_cod_data_source_block           x05060_[(pzTp)FeIII(CN)3]2[NiII(bipy)2].2H2O(3)
_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      P2(1)/m
_cod_database_code               4332442
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.08988(8) 0.42116(3) 0.76236(4) 0.0218(2) Uani 1 1 d . . .
Ni1 Ni 0.06815(13) 0.2500 0.54500(7) 0.0226(3) Uani 1 2 d S . .
B1 B 0.3897(6) 0.5015(3) 0.8081(4) 0.0289(12) Uani 1 1 d . . .
N1 N 0.1812(4) 0.46610(17) 0.6765(3) 0.0259(8) Uani 1 1 d . . .
N2 N 0.3152(4) 0.49993(18) 0.7057(3) 0.0277(9) Uani 1 1 d . . .
N3 N 0.1196(4) 0.49169(17) 0.8400(2) 0.0239(8) Uani 1 1 d . . .
N4 N 0.2573(4) 0.52272(17) 0.8521(2) 0.0244(8) Uani 1 1 d . . .
N5 N 0.3073(5) 0.39742(18) 0.8265(3) 0.0275(9) Uani 1 1 d . . .
N6 N 0.4306(5) 0.43685(18) 0.8377(3) 0.0286(9) Uani 1 1 d . . .
N7 N 0.5296(5) 0.54160(19) 0.8382(3) 0.0304(9) Uani 1 1 d . . .
N8 N 0.6275(6) 0.5452(3) 0.9248(3) 0.0512(13) Uani 1 1 d . . .
N9 N 0.0514(5) 0.31448(17) 0.6359(3) 0.0267(8) Uani 1 1 d . . .
N10 N -0.2527(5) 0.4557(2) 0.6645(3) 0.0370(10) Uani 1 1 d . . .
N11 N -0.0502(5) 0.34906(17) 0.8929(3) 0.0295(9) Uani 1 1 d . . .
C1 C 0.1421(6) 0.4676(2) 0.5864(3) 0.0345(11) Uani 1 1 d . . .
H1A H 0.0537 0.4478 0.5483 0.041 Uiso 1 1 calc R . .
C2 C 0.2492(7) 0.5023(3) 0.5565(4) 0.0497(16) Uani 1 1 d . . .
H2A H 0.2482 0.5109 0.4956 0.060 Uiso 1 1 calc R . .
C3 C 0.3569(7) 0.5215(3) 0.6332(3) 0.0443(14) Uani 1 1 d . . .
H3A H 0.4461 0.5459 0.6349 0.053 Uiso 1 1 calc R . .
C4 C 0.0284(6) 0.5207(2) 0.8832(3) 0.0272(10) Uani 1 1 d . . .
H4A H -0.0742 0.5085 0.8863 0.033 Uiso 1 1 calc R . .
C5 C 0.1062(6) 0.5718(2) 0.9234(3) 0.0291(10) Uani 1 1 d . . .
H5A H 0.0681 0.6005 0.9580 0.035 Uiso 1 1 calc R . .
C6 C 0.2503(6) 0.5715(2) 0.9019(3) 0.0272(10) Uani 1 1 d . . .
H6A H 0.3308 0.6007 0.9191 0.033 Uiso 1 1 calc R . .
C7 C 0.3723(6) 0.3447(2) 0.8521(3) 0.0342(11) Uani 1 1 d . . .
H7A H 0.3143 0.3092 0.8520 0.041 Uiso 1 1 calc R . .
C8 C 0.5366(6) 0.3490(3) 0.8790(4) 0.0398(13) Uani 1 1 d . . .
H8A H 0.6107 0.3182 0.9005 0.048 Uiso 1 1 calc R . .
C9 C 0.5687(6) 0.4074(2) 0.8678(3) 0.0347(12) Uani 1 1 d . . .
H9B H 0.6716 0.4244 0.8793 0.042 Uiso 1 1 calc R . .
C10 C 0.5458(6) 0.5912(2) 0.7909(3) 0.0297(11) Uani 1 1 d . . .
H10A H 0.4905 0.6003 0.7304 0.036 Uiso 1 1 calc R . .
C11 C 0.6542(7) 0.6241(3) 0.8464(4) 0.0495(15) Uani 1 1 d . . .
H11A H 0.6898 0.6613 0.8306 0.059 Uiso 1 1 calc R . .
C12 C 0.7094(6) 0.5975(3) 0.9303(4) 0.0387(12) Uani 1 1 d . . .
H12A H 0.7873 0.6123 0.9809 0.046 Uiso 1 1 calc R . .
C13 C 0.0628(5) 0.3533(2) 0.6845(3) 0.0249(10) Uani 1 1 d . . .
C14 C -0.1229(6) 0.4431(2) 0.7011(3) 0.0277(10) Uani 1 1 d . . .
C15 C 0.0023(6) 0.3758(2) 0.8431(3) 0.0263(10) Uani 1 1 d . . .
N12 N 0.3178(8) 0.2500 0.5893(4) 0.0431(16) Uani 1 2 d S . 1
C16 C 0.4110(12) 0.2261(5) 0.6540(7) 0.038(3) Uani 0.50 1 d P . 1
H16A H 0.3791 0.1906 0.6790 0.046 Uiso 0.50 1 d PR . 1
C17 C 0.5658(11) 0.2500 0.6928(6) 0.066(3) Uani 1 2 d S . 1
H17A H 0.6319 0.2298 0.7439 0.079 Uiso 0.50 1 d PR . 1
C18 C 0.6227(16) 0.2952(7) 0.6648(10) 0.063(4) Uani 0.50 1 d P . 1
H18A H 0.7295 0.3079 0.6916 0.076 Uiso 0.50 1 d PR . 1
C19 C 0.5269(15) 0.3253(6) 0.5957(9) 0.054(3) Uani 0.50 1 d P . 1
H19A H 0.5657 0.3602 0.5729 0.065 Uiso 0.50 1 d PR . 1
C20 C 0.3749(15) 0.3070(5) 0.5575(8) 0.043(3) Uani 0.50 1 d P . 1
C21 C 0.2638(18) 0.3356(5) 0.4790(10) 0.040(3) Uani 0.50 1 d P . 1
C22 C 0.3138(17) 0.3780(6) 0.4247(9) 0.053(3) Uani 0.50 1 d P . 1
H22A H 0.4239 0.3884 0.4363 0.063 Uiso 0.50 1 d PR . 1
C23 C 0.204(3) 0.4039(7) 0.3548(12) 0.056(5) Uani 0.50 1 d P . 1
H23A H 0.2366 0.4338 0.3188 0.067 Uiso 0.50 1 d PR . 1
C24 C 0.049(4) 0.3875(10) 0.3370(18) 0.045(5) Uani 0.50 1 d P . 1
H24A H -0.0293 0.4047 0.2875 0.054 Uiso 0.50 1 d PR . 1
C25 C 0.0063(18) 0.3448(5) 0.3912(7) 0.041(3) Uani 0.50 1 d P . 1
H25A H -0.1031 0.3334 0.3799 0.049 Uiso 0.50 1 d PR . 1
N13 N 0.111(3) 0.3196(13) 0.458(2) 0.033(6) Uani 0.50 1 d P . 1
N14 N 0.057(3) 0.1871(15) 0.451(2) 0.030(5) Uani 0.50 1 d P . 2
C26 C 0.176(2) 0.1533(6) 0.4397(8) 0.034(3) Uani 0.50 1 d P . 2
H26A H 0.2806 0.1619 0.4763 0.041 Uiso 0.50 1 d PR . 2
C27 C 0.156(2) 0.1067(7) 0.3767(10) 0.039(3) Uani 0.50 1 d P . 2
H27A H 0.2454 0.0830 0.3721 0.047 Uiso 0.50 1 d PR . 2
C28 C 0.010(3) 0.0958(9) 0.3224(16) 0.040(5) Uani 0.50 1 d P . 2
H28A H -0.0054 0.0647 0.2782 0.048 Uiso 0.50 1 d PR . 2
C29 C -0.1165(15) 0.1291(5) 0.3317(7) 0.044(3) Uani 0.50 1 d P . 2
H29A H -0.2212 0.1213 0.2943 0.052 Uiso 0.50 1 d PR . 2
C30 C -0.0916(14) 0.1753(5) 0.3965(7) 0.032(2) Uani 0.50 1 d P . 2
C31 C -0.2162(12) 0.2142(5) 0.4095(7) 0.035(2) Uani 0.50 1 d P . 2
C32 C -0.3731(14) 0.2139(6) 0.3555(9) 0.053(3) Uani 0.50 1 d P . 2
H32A H -0.4030 0.1863 0.3064 0.063 Uiso 0.50 1 d PR . 2
C33 C -0.4769(12) 0.2500 0.3702(9) 0.074(3) Uani 1 2 d S . 2
H33A H -0.5859 0.2500 0.3365 0.088 Uiso 1 2 d SR . 2
C34 C -0.4295(15) 0.2961(7) 0.4381(11) 0.064(4) Uani 0.50 1 d P . 2
H34A H -0.5001 0.3273 0.4449 0.077 Uiso 0.50 1 d PR . 2
C35 C -0.2786(13) 0.2921(5) 0.4921(8) 0.042(3) Uani 0.50 1 d P . 2
H35A H -0.2447 0.3195 0.5410 0.050 Uiso 0.50 1 d PR . 2
N15 N -0.1735(7) 0.2500 0.4783(4) 0.0324(13) Uani 1 2 d S . 2
O1W O -0.1398(12) 0.2500 0.9791(6) 0.055(3) Uani 0.663(18) 2 d SPU A 1
H1WA H -0.1702 0.2804 1.0024 0.082 Uiso 0.331(9) 1 d PR A 1
H1WB H -0.1702 0.2196 1.0024 0.082 Uiso 0.331(9) 1 d PR A 1
O2W O 0.8625(18) 0.7500 0.8373(10) 0.056(4) Uani 0.455(16) 2 d SPU B 1
H2W H 0.8088 0.7406 0.7845 0.084 Uiso 0.228(8) 1 d PR B 1
H2WB H 0.9578 0.7406 0.8396 0.084 Uiso 0.228(8) 1 d PR B 1
O3W O 0.935(2) 0.7500 0.7811(11) 0.060(4) Uani 0.403(15) 2 d SPU C 2
H3W H 0.8611 0.7500 0.7324 0.090 Uiso 0.403(15) 2 d SPR C 2
H3WB H 1.0240 0.7500 0.7683 0.090 Uiso 0.403(15) 2 d SPR C 2
O4W O 0.4907(18) 0.4066(7) 0.5500(11) 0.020(5) Uani 0.173(10) 1 d PU D 2
H4W H 0.4030 0.4124 0.5631 0.030 Uiso 0.173(10) 1 d PR D 2
H4WB H 0.4764 0.4118 0.4935 0.030 Uiso 0.173(10) 1 d PR D 2
O5W O 0.439(4) 0.7500 0.903(2) 0.022(10) Uani 0.134(16) 2 d SPU . .
H5WA H 0.3814 0.7209 0.9099 0.034 Uiso 0.067(8) 1 d PR . .
H5WB H 0.5358 0.7397 0.9198 0.034 Uiso 0.067(8) 1 d PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
C15 Fe1 C14 87.5(2) . .
C15 Fe1 C13 88.17(19) . .
C14 Fe1 C13 87.43(19) . .
C15 Fe1 N3 93.18(17) . .
C14 Fe1 N3 92.58(18) . .
C13 Fe1 N3 178.65(17) . .
C15 Fe1 N5 91.47(18) . .
C14 Fe1 N5 178.92(18) . .
C13 Fe1 N5 92.25(18) . .
N3 Fe1 N5 87.75(16) . .
C15 Fe1 N1 178.35(17) . .
C14 Fe1 N1 92.74(18) . .
C13 Fe1 N1 90.20(17) . .
N3 Fe1 N1 88.45(15) . .
N5 Fe1 N1 88.30(16) . .
N14 Ni1 N14 90.2(18) . 4_565
N14 Ni1 N9 89.1(9) . 4_565
N14 Ni1 N9 173.4(6) 4_565 4_565
N14 Ni1 N9 173.4(6) . .
N14 Ni1 N9 89.1(9) 4_565 .
N9 Ni1 N9 90.8(2) 4_565 .
N14 Ni1 N15 78.2(6) . .
N14 Ni1 N15 78.2(6) 4_565 .
N9 Ni1 N15 95.25(16) 4_565 .
N9 Ni1 N15 95.25(16) . .
N14 Ni1 N12 94.8(6) . .
N14 Ni1 N12 94.8(6) 4_565 .
N9 Ni1 N12 91.82(17) 4_565 .
N9 Ni1 N12 91.82(17) . .
N15 Ni1 N12 169.9(2) . .
N14 Ni1 N13 12.5(11) . 4_565
N14 Ni1 N13 93.4(4) 4_565 4_565
N9 Ni1 N13 87.3(8) 4_565 4_565
N9 Ni1 N13 173.9(7) . 4_565
N15 Ni1 N13 90.7(7) . 4_565
N12 Ni1 N13 82.4(7) . 4_565
N14 Ni1 N13 93.4(4) . .
N14 Ni1 N13 12.5(11) 4_565 .
N9 Ni1 N13 173.9(7) 4_565 .
N9 Ni1 N13 87.3(8) . .
N15 Ni1 N13 90.7(7) . .
N12 Ni1 N13 82.4(7) . .
N13 Ni1 N13 93.9(16) 4_565 .
N7 B1 N2 115.2(4) . .
N7 B1 N6 112.1(4) . .
N2 B1 N6 106.4(4) . .
N7 B1 N4 108.5(4) . .
N2 B1 N4 106.6(4) . .
N6 B1 N4 107.8(4) . .
C1 N1 N2 106.9(4) . .
C1 N1 Fe1 131.3(3) . .
N2 N1 Fe1 121.6(3) . .
C3 N2 N1 108.9(4) . .
C3 N2 B1 134.5(4) . .
N1 N2 B1 116.4(4) . .
C4 N3 N4 107.3(4) . .
C4 N3 Fe1 134.3(3) . .
N4 N3 Fe1 118.3(3) . .
C6 N4 N3 109.3(4) . .
C6 N4 B1 130.0(4) . .
N3 N4 B1 120.7(4) . .
C7 N5 N6 106.5(4) . .
C7 N5 Fe1 132.1(4) . .
N6 N5 Fe1 120.4(3) . .
C9 N6 N5 108.9(4) . .
C9 N6 B1 133.3(4) . .
N5 N6 B1 117.7(4) . .
C10 N7 N8 109.8(4) . .
C10 N7 B1 121.6(4) . .
N8 N7 B1 125.8(4) . .
C12 N8 N7 107.0(5) . .
C13 N9 Ni1 169.8(4) . .
N1 C1 C2 110.1(4) . .
C3 C2 C1 105.4(5) . .
N2 C3 C2 108.7(5) . .
N3 C4 C5 109.9(4) . .
C6 C5 C4 105.0(4) . .
N4 C6 C5 108.4(4) . .
N5 C7 C8 110.5(5) . .
C9 C8 C7 105.1(5) . .
N6 C9 C8 109.0(5) . .
C11 C10 N7 106.1(5) . .
C10 C11 C12 111.6(5) . .
N8 C12 C11 105.5(5) . .
N9 C13 Fe1 176.5(4) . .
N10 C14 Fe1 179.1(5) . .
N11 C15 Fe1 179.1(4) . .
C16 N12 C16 52.2(10) . 4_565
C16 N12 C20 71.3(7) . 4_565
C16 N12 C20 115.6(8) 4_565 4_565
C16 N12 C20 115.6(8) . .
C16 N12 C20 71.3(7) 4_565 .
C20 N12 C20 117.5(10) 4_565 .
C16 N12 Ni1 132.0(6) . .
C16 N12 Ni1 132.0(6) 4_565 .
C20 N12 Ni1 107.3(6) 4_565 .
C20 N12 Ni1 107.3(6) . .
C16 C16 N12 63.9(5) 4_565 .
C16 C16 C17 67.8(5) 4_565 .
N12 C16 C17 121.4(9) . .
C16 C16 C20 117.6(6) 4_565 4_565
N12 C16 C20 62.3(6) . 4_565
C17 C16 C20 119.5(9) . 4_565
C16 C16 C18 104.9(6) 4_565 4_565
N12 C16 C18 127.7(9) . 4_565
C17 C16 C18 42.2(6) . 4_565
C20 C16 C18 85.1(8) 4_565 4_565
C16 C16 C19 127.5(5) 4_565 4_565
N12 C16 C19 102.1(8) . 4_565
C17 C16 C19 82.4(7) . 4_565
C20 C16 C19 44.7(6) 4_565 4_565
C18 C16 C19 41.8(7) 4_565 4_565
C18 C17 C18 108.6(16) 4_565 .
C18 C17 C16 87.9(9) 4_565 .
C18 C17 C16 125.3(10) . .
C18 C17 C16 125.3(10) 4_565 4_565
C18 C17 C16 87.9(9) . 4_565
C16 C17 C16 44.4(10) . 4_565
C17 C18 C19 117.3(11) . .
C17 C18 C16 49.8(6) . 4_565
C19 C18 C16 70.5(8) . 4_565
C18 C19 C20 121.1(12) . .
C18 C19 C16 67.7(8) . 4_565
C20 C19 C16 56.1(7) . 4_565
C19 C20 C21 124.8(10) . .
C19 C20 N12 119.1(11) . .
C21 C20 N12 115.7(9) . .
C19 C20 C16 79.2(9) . 4_565
C21 C20 C16 151.2(10) . 4_565
N12 C20 C16 46.4(6) . 4_565
N13 C21 C22 118.9(18) . .
N13 C21 C20 118.5(16) . .
C22 C21 C20 122.5(12) . .
C23 C22 C21 119.6(14) . .
C24 C23 C22 119.7(16) . .
C23 C24 C25 118(2) . .
N13 C25 C24 122(2) . .
C25 N13 C21 121(2) . .
C25 N13 Ni1 127.1(16) . .
C21 N13 Ni1 111.8(18) . .
C26 N14 C30 117(3) . .
C26 N14 Ni1 127(2) . .
C30 N14 Ni1 115.8(15) . .
N14 C26 C27 124(2) . .
C28 C27 C26 118.9(18) . .
C27 C28 C29 119.5(16) . .
C28 C29 C30 119.7(12) . .
N14 C30 C29 121.2(17) . .
N14 C30 C31 114.9(16) . .
C29 C30 C31 124.0(10) . .
N15 C31 C32 120.6(10) . .
N15 C31 C30 114.9(8) . .
C32 C31 C30 124.5(11) . .
N15 C31 C35 58.0(6) . 4_565
C32 C31 C35 89.1(9) . 4_565
C30 C31 C35 120.3(9) . 4_565
N15 C31 C31 51.6(5) . 4_565
C32 C31 C31 90.3(7) . 4_565
C30 C31 C31 127.3(6) . 4_565
C35 C31 C31 95.4(6) 4_565 4_565
N15 C31 C34 89.0(7) . 4_565
C32 C31 C34 47.1(8) . 4_565
C30 C31 C34 136.1(9) . 4_565
C35 C31 C34 42.1(7) 4_565 4_565
C31 C31 C34 96.6(5) 4_565 4_565
C33 C32 C31 121.2(12) . .
C33 C32 C34 62.8(9) . 4_565
C31 C32 C34 89.2(10) . 4_565
C33 C32 C32 50.4(6) . 4_565
C31 C32 C32 89.7(7) . 4_565
C34 C32 C32 98.7(8) 4_565 4_565
C32 C33 C32 79.1(13) . 4_565
C32 C33 C34 65.6(8) . 4_565
C32 C33 C34 120.0(11) 4_565 4_565
C32 C33 C34 120.0(11) . .
C32 C33 C34 65.6(8) 4_565 .
C34 C33 C34 91.6(13) 4_565 .
C35 C34 C33 115.8(12) . .
C35 C34 C32 91.4(10) . 4_565
C33 C34 C32 51.6(9) . 4_565
C35 C34 C31 47.9(7) . 4_565
C33 C34 C31 82.5(8) . 4_565
C32 C34 C31 43.7(6) 4_565 4_565
C34 C35 N15 122.0(12) . .
C34 C35 C31 90.0(10) . 4_565
N15 C35 C31 53.5(6) . 4_565
C34 C35 C35 93.9(8) . 4_565
N15 C35 C35 46.2(5) . 4_565
C31 C35 C35 84.6(6) 4_565 4_565
C31 N15 C31 76.9(9) . 4_565
C31 N15 C35 68.4(6) . 4_565
C31 N15 C35 119.5(8) 4_565 4_565
C31 N15 C35 119.5(8) . .
C31 N15 C35 68.4(6) 4_565 .
C35 N15 C35 87.5(10) 4_565 .
C31 N15 Ni1 115.8(6) . .
C31 N15 Ni1 115.8(6) 4_565 .
C35 N15 Ni1 123.6(6) 4_565 .
C35 N15 Ni1 123.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C15 1.913(5) .
Fe1 C14 1.916(5) .
Fe1 C13 1.920(5) .
Fe1 N3 1.967(4) .
Fe1 N5 1.972(4) .
Fe1 N1 1.986(4) .
Ni1 N14 2.01(4) .
Ni1 N14 2.01(4) 4_565
Ni1 N9 2.049(4) 4_565
Ni1 N9 2.049(4) .
Ni1 N15 2.091(6) .
Ni1 N12 2.107(7) .
Ni1 N13 2.16(3) 4_565
Ni1 N13 2.16(3) .
B1 N7 1.494(7) .
B1 N2 1.536(7) .
B1 N6 1.547(7) .
B1 N4 1.557(6) .
N1 C1 1.334(6) .
N1 N2 1.372(5) .
N2 C3 1.347(6) .
N3 C4 1.333(6) .
N3 N4 1.362(5) .
N4 C6 1.353(6) .
N5 C7 1.336(6) .
N5 N6 1.374(6) .
N6 C9 1.349(6) .
N7 C10 1.363(6) .
N7 N8 1.381(6) .
N8 C12 1.374(8) .
N9 C13 1.140(6) .
N10 C14 1.162(6) .
N11 C15 1.158(6) .
C1 C2 1.387(7) .
C2 C3 1.371(8) .
C4 C5 1.401(7) .
C5 C6 1.380(7) .
C7 C8 1.388(8) .
C8 C9 1.370(8) .
C10 C11 1.324(7) .
C11 C12 1.388(8) .
N12 C16 1.233(12) .
N12 C16 1.233(12) 4_565
N12 C20 1.507(10) 4_565
N12 C20 1.507(10) .
C16 C16 1.08(2) 4_565
C16 C17 1.434(13) .
C16 C20 1.613(16) 4_565
C16 C18 1.875(16) 4_565
C16 C19 1.909(16) 4_565
C17 C18 1.261(15) 4_565
C17 C18 1.261(15) .
C17 C16 1.434(13) 4_565
C18 C19 1.35(2) .
C18 C16 1.875(16) 4_565
C19 C20 1.367(17) .
C19 C16 1.909(16) 4_565
C20 C21 1.48(2) .
C20 C16 1.613(16) 4_565
C21 N13 1.34(3) .
C21 C22 1.413(16) .
C22 C23 1.37(2) .
C23 C24 1.37(4) .
C24 C25 1.38(3) .
C25 N13 1.31(4) .
N14 C26 1.33(3) .
N14 C30 1.38(3) .
C26 C27 1.41(2) .
C27 C28 1.35(3) .
C28 C29 1.37(3) .
C29 C30 1.420(15) .
C30 C31 1.453(17) .
C31 N15 1.305(12) .
C31 C32 1.404(15) .
C31 C35 1.508(15) 4_565
C31 C31 1.62(2) 4_565
C31 C34 2.034(16) 4_565
C32 C33 1.283(15) .
C32 C34 1.49(2) 4_565
C32 C32 1.63(3) 4_565
C33 C32 1.283(15) 4_565
C33 C34 1.456(19) 4_565
C33 C34 1.456(19) .
C34 C35 1.364(18) .
C34 C32 1.49(2) 4_565
C34 C31 2.034(16) 4_565
C35 N15 1.376(11) .
C35 C31 1.508(15) 4_565
C35 C35 1.90(2) 4_565
N15 C31 1.305(12) 4_565
N15 C35 1.376(11) 4_565
