#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:32:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179115 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/77/4307768.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_4307768
loop_
_publ_author_name
'Zhi-Guo Gu'
'Wei Liu'
'Qiao-Fang Yang'
'Xin-Hui Zhou'
'Jing-Lin Zuo'
'Xiao-Zeng You'
_publ_section_title
;
Cyano-Bridged FeIII2CuII3 and FeIII4NiII4 Complexes: Syntheses, Structures,
and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3236
_journal_page_last               3244
_journal_paper_doi               10.1021/ic062267q
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C112 H108 B4 Cl4 Fe4 N52 Ni4 O28'
_chemical_formula_weight         3273.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.6771(16)
_cell_length_b                   30.5524(16)
_cell_length_c                   52.567(3)
_cell_measurement_reflns_used    3245
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.5
_cell_volume                     29996(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Aepex 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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            40102
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.7845
_exptl_absorpt_correction_T_min  0.7427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13376
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0657P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                4355
_reflns_number_total             7370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062267qsi20061128_104028.cif
_cod_data_source_block           260330b
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4307768
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
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
B1 B 0.8668(3) 0.7547(2) 0.21144(11) 0.0534(15) Uani 1 1 d . . .
C1 C 0.7345(3) 0.67268(16) 0.22735(8) 0.0493(12) Uani 1 1 d . . .
H1 H 0.6992 0.6529 0.2225 0.059 Uiso 1 1 calc R . .
C2 C 0.7598(3) 0.6789(2) 0.25241(10) 0.0645(15) Uani 1 1 d . . .
H2 H 0.7454 0.6643 0.2671 0.077 Uiso 1 1 calc R . .
C3 C 0.8092(3) 0.71038(17) 0.25032(9) 0.0560(14) Uani 1 1 d . . .
H3 H 0.8353 0.7218 0.2639 0.067 Uiso 1 1 calc R . .
C4 C 0.7347(3) 0.80424(16) 0.16894(11) 0.0592(14) Uani 1 1 d . . .
H4 H 0.6980 0.8023 0.1570 0.071 Uiso 1 1 calc R . .
C5 C 0.7589(3) 0.84293(18) 0.18007(11) 0.0630(15) Uani 1 1 d . . .
H5 H 0.7437 0.8713 0.1766 0.076 Uiso 1 1 calc R . .
C6 C 0.8116(3) 0.82955(18) 0.19770(11) 0.0621(14) Uani 1 1 d . . .
H6 H 0.8376 0.8479 0.2084 0.075 Uiso 1 1 calc R . .
C7 C 0.9181(3) 0.67841(19) 0.16134(11) 0.0629(15) Uani 1 1 d . . .
H7 H 0.9066 0.6598 0.1479 0.075 Uiso 1 1 calc R . .
C8 C 0.9869(3) 0.68526(19) 0.17130(11) 0.0649(15) Uani 1 1 d . . .
H8 H 1.0290 0.6718 0.1660 0.078 Uiso 1 1 calc R . .
C9 C 0.9802(3) 0.71555(17) 0.19022(10) 0.0557(13) Uani 1 1 d . . .
H9 H 1.0173 0.7269 0.2000 0.067 Uiso 1 1 calc R . .
C10 C 0.9419(3) 0.8294(2) 0.25837(13) 0.0765(19) Uani 1 1 d . . .
H10 H 0.9379 0.8468 0.2728 0.092 Uiso 1 1 calc R . .
C11 C 0.9963(3) 0.8318(2) 0.23895(12) 0.0727(18) Uani 1 1 d . . .
H11 H 1.0365 0.8498 0.2391 0.087 Uiso 1 1 calc R . .
C12 C 0.9776(4) 0.8028(2) 0.22042(13) 0.0748(18) Uani 1 1 d . . .
H12 H 1.0024 0.7980 0.2053 0.090 Uiso 1 1 calc R . .
C13 C 0.7650(2) 0.71147(15) 0.13742(10) 0.0433(11) Uani 1 1 d . . .
C14 C 0.6631(3) 0.70984(17) 0.17281(9) 0.0527(13) Uani 1 1 d . . .
C15 C 0.7579(3) 0.64364(19) 0.17108(9) 0.0499(12) Uani 1 1 d . . .
C16 C 0.9203(3) 0.70553(17) 0.08762(12) 0.0594(14) Uani 1 1 d . . .
H16 H 0.9096 0.7086 0.1048 0.071 Uiso 1 1 calc R . .
C17 C 0.9925(4) 0.7005(2) 0.08031(13) 0.0734(17) Uani 1 1 d . . .
H17 H 1.0278 0.7001 0.0928 0.088 Uiso 1 1 calc R . .
C18 C 1.0111(3) 0.6962(2) 0.05600(12) 0.0678(16) Uani 1 1 d . . .
H18 H 1.0589 0.6926 0.0514 0.081 Uiso 1 1 calc R . .
C19 C 0.9535(3) 0.69715(19) 0.03618(12) 0.0676(16) Uani 1 1 d . . .
C20 C 0.8817(3) 0.70070(17) 0.04513(10) 0.0559(13) Uani 1 1 d . . .
C21 C 0.9628(4) 0.6894(2) 0.00997(12) 0.0691(16) Uani 1 1 d . . .
H21 H 1.0086 0.6836 0.0039 0.083 Uiso 1 1 calc R . .
C22 C 0.9088(4) 0.68994(19) -0.00632(13) 0.0718(18) Uani 1 1 d . . .
H22 H 0.9184 0.6888 -0.0237 0.086 Uiso 1 1 calc R . .
C23 C 0.8370(3) 0.69218(17) 0.00195(10) 0.0604(14) Uani 1 1 d . . .
C24 C 0.7793(3) 0.69160(19) -0.01410(11) 0.0657(15) Uani 1 1 d . . .
H24 H 0.7859 0.6887 -0.0316 0.079 Uiso 1 1 calc R . .
C25 C 0.7097(3) 0.69538(18) -0.00393(11) 0.0653(15) Uani 1 1 d . . .
H25 H 0.6697 0.6935 -0.0144 0.078 Uiso 1 1 calc R . .
C26 C 0.7025(3) 0.70182(16) 0.02159(9) 0.0530(13) Uani 1 1 d . . .
H26 H 0.6565 0.7046 0.0282 0.064 Uiso 1 1 calc R . .
C27 C 0.8250(3) 0.69899(15) 0.02830(9) 0.0509(13) Uani 1 1 d . . .
C28 C 0.7261(3) 0.8075(2) 0.09095(12) 0.0737(17) Uani 1 1 d . . .
H28A H 0.6914 0.7914 0.1006 0.111 Uiso 1 1 calc R . .
H28B H 0.7021 0.8294 0.0810 0.111 Uiso 1 1 calc R . .
H28C H 0.7594 0.8213 0.1023 0.111 Uiso 1 1 calc R . .
Cl1 Cl 0.65485(6) 0.92963(4) 0.071729(19) 0.0425(3) Uani 1 1 d . . .
Fe1 Fe 0.76591(4) 0.70698(2) 0.174140(13) 0.04546(19) Uani 1 1 d . . .
N1 N 0.7694(2) 0.69989(14) 0.21164(8) 0.0505(10) Uani 1 1 d . . .
N2 N 0.8161(2) 0.72349(13) 0.22579(7) 0.0503(10) Uani 1 1 d . . .
N3 N 0.7725(2) 0.76997(13) 0.17803(7) 0.0428(9) Uani 1 1 d . . .
N4 N 0.8175(2) 0.78682(13) 0.19640(7) 0.0472(10) Uani 1 1 d . . .
N5 N 0.8713(2) 0.70358(12) 0.17461(7) 0.0468(9) Uani 1 1 d . . .
N6 N 0.9101(2) 0.72622(15) 0.19228(8) 0.0571(11) Uani 1 1 d . . .
N7 N 0.9158(3) 0.78201(16) 0.22790(10) 0.0718(13) Uani 1 1 d . . .
N8 N 0.8977(3) 0.79630(16) 0.25106(9) 0.0677(13) Uani 1 1 d . . .
N9 N 0.7657(2) 0.71404(13) 0.11596(8) 0.0458(9) Uani 1 1 d . . .
N10 N 0.6019(2) 0.71302(12) 0.17198(7) 0.0427(9) Uani 1 1 d . . .
N11 N 0.7550(2) 0.60665(13) 0.17015(7) 0.0422(9) Uani 1 1 d . . .
N12 N 0.8670(2) 0.70601(13) 0.07088(8) 0.0486(10) Uani 1 1 d . . .
N13 N 0.7573(2) 0.70434(12) 0.03764(7) 0.0454(9) Uani 1 1 d . . .
Ni1 Ni 0.75707(3) 0.709380(19) 0.077380(11) 0.04163(17) Uani 1 1 d . . .
O1 O 0.76455(19) 0.77770(11) 0.07404(6) 0.0520(8) Uani 1 1 d . . .
O2 O 0.4127(3) 0.92057(18) 0.18498(10) 0.0472(13) Uani 0.58 1 d P . .
H2D H 0.4403 0.8993 0.1886 0.057 Uiso 0.58 1 d PR . .
H2C H 0.4358 0.9445 0.1860 0.057 Uiso 0.58 1 d PR . .
O3 O 0.4180(4) 0.9437(2) 0.11369(12) 0.0467(17) Uani 0.46 1 d P . .
H3A H 0.3903 0.9650 0.1103 0.056 Uiso 0.46 1 d PR . .
H3B H 0.4605 0.9502 0.1093 0.056 Uiso 0.46 1 d PR . .
O4 O 0.6250 0.06407(18) 0.1250 0.0571(13) Uani 0.92 2 d SP . .
H4D H 0.5922 0.0450 0.1232 0.068 Uiso 0.46 1 d PR . .
H4C H 0.6617 0.0522 0.1316 0.068 Uiso 0.46 1 d PR . .
O5 O 0.6250 0.620(2) 0.1250 0.072(8) Uani 1 2 d S . .
H5B H 0.6541 0.6021 0.1182 0.086 Uiso 0.50 1 d PR . .
H5C H 0.5843 0.6079 0.1266 0.086 Uiso 0.50 1 d PR . .
O11 O 0.66086(17) 0.89671(10) 0.05285(6) 0.0458(8) Uani 1 1 d . . .
O12 O 0.60950(16) 0.91464(10) 0.09218(6) 0.0427(7) Uani 1 1 d . . .
O13 O 0.62741(17) 0.96906(9) 0.06145(5) 0.0422(7) Uani 1 1 d . . .
O14 O 0.72360(18) 0.93738(10) 0.08339(5) 0.0454(8) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 B1 N2 115.7(4) . . ?
N7 B1 N6 111.4(5) . . ?
N2 B1 N6 106.8(4) . . ?
N7 B1 N4 107.5(4) . . ?
N2 B1 N4 106.0(4) . . ?
N6 B1 N4 109.3(4) . . ?
N1 C1 C2 109.2(5) . . ?
N1 C1 H1 125.4 . . ?
C2 C1 H1 125.4 . . ?
C3 C2 C1 104.5(5) . . ?
C3 C2 H2 127.7 . . ?
C1 C2 H2 127.7 . . ?
C2 C3 N2 110.9(5) . . ?
C2 C3 H3 124.6 . . ?
N2 C3 H3 124.6 . . ?
N3 C4 C5 109.8(5) . . ?
N3 C4 H4 125.1 . . ?
C5 C4 H4 125.1 . . ?
C4 C5 C6 104.8(5) . . ?
C4 C5 H5 127.6 . . ?
C6 C5 H5 127.6 . . ?
N4 C6 C5 108.2(5) . . ?
N4 C6 H6 125.9 . . ?
C5 C6 H6 125.9 . . ?
N5 C7 C8 108.3(5) . . ?
N5 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
C9 C8 C7 106.8(5) . . ?
C9 C8 H8 126.6 . . ?
C7 C8 H8 126.6 . . ?
N6 C9 C8 108.1(5) . . ?
N6 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
N8 C10 C11 105.3(6) . . ?
N8 C10 H10 127.3 . . ?
C11 C10 H10 127.3 . . ?
C12 C11 C10 107.1(6) . . ?
C12 C11 H11 126.5 . . ?
C10 C11 H11 126.5 . . ?
C11 C12 N7 108.1(6) . . ?
C11 C12 H12 125.9 . . ?
N7 C12 H12 125.9 . . ?
N9 C13 Fe1 178.8(4) . . ?
N10 C14 Fe1 177.7(5) . . ?
N11 C15 Fe1 177.2(5) . . ?
N12 C16 C17 122.4(6) . . ?
N12 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 121.5(6) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 118.5(6) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C21 C19 C20 116.9(6) . . ?
C21 C19 C18 126.0(6) . . ?
C20 C19 C18 116.6(5) . . ?
C27 C20 N12 118.4(5) . . ?
C27 C20 C19 120.5(5) . . ?
N12 C20 C19 121.1(5) . . ?
C22 C21 C19 122.4(6) . . ?
C22 C21 H21 118.8 . . ?
C19 C21 H21 118.8 . . ?
C21 C22 C23 121.7(6) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C24 C23 C22 123.9(6) . . ?
C24 C23 C27 118.6(5) . . ?
C22 C23 C27 117.3(6) . . ?
C23 C24 C25 119.4(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 118.5(6) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
N13 C26 C25 123.8(5) . . ?
N13 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
N13 C27 C20 118.4(5) . . ?
N13 C27 C23 121.0(5) . . ?
C20 C27 C23 120.6(5) . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O13 Cl1 O11 111.43(18) . . ?
O13 Cl1 O14 110.16(18) . . ?
O11 Cl1 O14 110.09(19) . . ?
O13 Cl1 O12 109.99(19) . . ?
O11 Cl1 O12 110.04(19) . . ?
O14 Cl1 O12 104.94(17) . . ?
C14 Fe1 C13 87.2(2) . . ?
C14 Fe1 N3 91.27(19) . . ?
C13 Fe1 N3 92.03(17) . . ?
C14 Fe1 C15 88.0(2) . . ?
C13 Fe1 C15 89.3(2) . . ?
N3 Fe1 C15 178.5(2) . . ?
C14 Fe1 N5 178.57(18) . . ?
C13 Fe1 N5 91.44(18) . . ?
N3 Fe1 N5 89.28(16) . . ?
C15 Fe1 N5 91.45(19) . . ?
C14 Fe1 N1 94.24(19) . . ?
C13 Fe1 N1 177.40(19) . . ?
N3 Fe1 N1 90.09(16) . . ?
C15 Fe1 N1 88.63(19) . . ?
N5 Fe1 N1 87.08(16) . . ?
C1 N1 N2 107.8(4) . . ?
C1 N1 Fe1 131.6(3) . . ?
N2 N1 Fe1 120.6(3) . . ?
N1 N2 C3 107.7(4) . . ?
N1 N2 B1 117.1(4) . . ?
C3 N2 B1 135.0(4) . . ?
C4 N3 N4 106.1(4) . . ?
C4 N3 Fe1 134.3(3) . . ?
N4 N3 Fe1 118.9(3) . . ?
C6 N4 N3 110.9(4) . . ?
C6 N4 B1 130.4(5) . . ?
N3 N4 B1 118.6(4) . . ?
C7 N5 N6 107.1(4) . . ?
C7 N5 Fe1 131.8(4) . . ?
N6 N5 Fe1 120.8(3) . . ?
C9 N6 N5 109.7(4) . . ?
C9 N6 B1 133.5(4) . . ?
N5 N6 B1 116.6(4) . . ?
N8 N7 C12 108.8(5) . . ?
N8 N7 B1 123.3(5) . . ?
C12 N7 B1 126.9(5) . . ?
N7 N8 C10 110.3(5) . . ?
C13 N9 Ni1 170.5(4) . . ?
C14 N10 Ni1 171.4(4) . 4_655 ?
C15 N11 Ni1 172.8(4) . 3_565 ?
C16 N12 C20 119.7(5) . . ?
C16 N12 Ni1 129.0(4) . . ?
C20 N12 Ni1 111.1(3) . . ?
C26 N13 C27 118.5(4) . . ?
C26 N13 Ni1 129.5(3) . . ?
C27 N13 Ni1 111.7(3) . . ?
N11 Ni1 N10 91.97(16) 3_565 4_655 ?
N11 Ni1 N9 90.42(15) 3_565 . ?
N10 Ni1 N9 93.36(15) 4_655 . ?
N11 Ni1 N12 88.85(15) 3_565 . ?
N10 Ni1 N12 171.51(15) 4_655 . ?
N9 Ni1 N12 95.08(16) . . ?
N11 Ni1 N13 89.47(14) 3_565 . ?
N10 Ni1 N13 91.31(15) 4_655 . ?
N9 Ni1 N13 175.32(16) . . ?
N12 Ni1 N13 80.24(16) . . ?
N11 Ni1 O1 177.05(15) 3_565 . ?
N10 Ni1 O1 90.78(15) 4_655 . ?
N9 Ni1 O1 90.49(14) . . ?
N12 Ni1 O1 88.27(14) . . ?
N13 Ni1 O1 89.40(13) . . ?
C28 O1 Ni1 122.4(3) . . ?
H2D O2 H2C 109.5 . . ?
H3A O3 H3B 109.5 . . ?
H4D O4 H4C 109.5 . . ?
H5B O5 H5C 109.5 . . ?
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
B1 N7 1.510(7) . ?
B1 N2 1.541(7) . ?
B1 N6 1.558(8) . ?
B1 N4 1.560(7) . ?
C1 N1 1.341(6) . ?
C1 C2 1.412(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.337(8) . ?
C2 H2 0.9300 . ?
C3 N2 1.357(6) . ?
C3 H3 0.9300 . ?
C4 N3 1.350(6) . ?
C4 C5 1.394(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.413(8) . ?
C5 H5 0.9300 . ?
C6 N4 1.312(6) . ?
C6 H6 0.9300 . ?
C7 N5 1.358(6) . ?
C7 C8 1.403(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.364(7) . ?
C8 H8 0.9300 . ?
C9 N6 1.354(6) . ?
C9 H9 0.9300 . ?
C10 N8 1.362(7) . ?
C10 C11 1.441(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.362(8) . ?
C11 H11 0.9300 . ?
C12 N7 1.376(7) . ?
C12 H12 0.9300 . ?
C13 N9 1.131(6) . ?
C13 Fe1 1.935(5) . ?
C14 N10 1.149(7) . ?
C14 Fe1 1.924(6) . ?
C15 N11 1.132(6) . ?
C15 Fe1 1.948(6) . ?
C16 N12 1.328(7) . ?
C16 C17 1.410(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.331(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.499(8) . ?
C18 H18 0.9300 . ?
C19 C21 1.409(8) . ?
C19 C20 1.425(8) . ?
C20 C27 1.382(8) . ?
C20 N12 1.391(6) . ?
C21 C22 1.324(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.411(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.369(8) . ?
C23 C27 1.419(7) . ?
C24 C25 1.409(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.363(7) . ?
C25 H25 0.9300 . ?
C26 N13 1.329(6) . ?
C26 H26 0.9300 . ?
C27 N13 1.365(6) . ?
C28 O1 1.462(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Cl1 O13 1.416(3) . ?
Cl1 O11 1.417(3) . ?
Cl1 O14 1.442(4) . ?
Cl1 O12 1.443(3) . ?
Fe1 N3 1.939(4) . ?
Fe1 N5 1.971(4) . ?
Fe1 N1 1.984(4) . ?
N1 N2 1.354(5) . ?
N3 N4 1.380(5) . ?
N5 N6 1.366(5) . ?
N7 N8 1.337(6) . ?
N9 Ni1 2.039(4) . ?
N10 Ni1 2.038(4) 4_655 ?
N11 Ni1 2.022(4) 3_565 ?
N12 Ni1 2.085(4) . ?
N13 Ni1 2.095(4) . ?
Ni1 N11 2.022(4) 3_565 ?
Ni1 N10 2.038(4) 4_655 ?
Ni1 O1 2.099(3) . ?
O2 H2D 0.8499 . ?
O2 H2C 0.8501 . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8501 . ?
O4 H4D 0.8498 . ?
O4 H4C 0.8501 . ?
O5 H5B 0.8500 . ?
O5 H5C 0.8500 . ?
