#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:01:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180219 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/05/7110532.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_7110532
loop_
_publ_author_name
'Colacio, Enrique'
'Domínguez-Vera, José M.'
'Ghazi, Mustapha'
'Moreno, José M.'
'Kivekäs, Raikko'
'Lloret, Francesc'
'Stoeckli-Evans, Helen'
_publ_section_title
;
 A novel two-dimensional honeycomb-like bimetallic iron(III)--nickel(II)
 cyanide-bridged magnetic material
 [Ni(cyclam)]3[Fe(CN)6]2·nH2O(cyclam =
 1,4,8,11-tetraazacyclodecane)
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              987
_journal_paper_doi               10.1039/a902041a
_journal_year                    1999
_chemical_formula_sum            'C42 H96 Fe2 N24 Ni3 O12'
_chemical_formula_weight         1417.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.176(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.384(3)
_cell_length_b                   14.3128(11)
_cell_length_c                   8.4772(8)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.40
_cell_volume                     3322.6(5)
_computing_cell_refinement       'CELL (Stoe & Cie GmbH, Darmstadt, 1997)'
_computing_data_collection       'EXPOSE (Stoe & Cie GmbH, Darmstadt,1997)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie GmbH, Darmstadt,1997)'
_computing_molecular_graphics    'PLATON/PLUTON (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      193(2)
_diffrn_detector_area_resol_mean 0.81
_diffrn_measured_fraction_theta_full 0.493
_diffrn_measured_fraction_theta_max 0.493
_diffrn_measurement_device_type  'STOE Image Plate Diffraction System'
_diffrn_measurement_method       'phi oscillation 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  0.1973
_diffrn_reflns_av_sigmaI/netI    0.1665
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13131
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown-red'
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.0051(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.831
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1039P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                1571
_reflns_number_total             3357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            902041asup1.cif
_cod_data_source_block           2
_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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1039P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1039P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3322.6(6)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7110532
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.15515(5) 0.0000 0.30113(14) 0.0524(5) Uani 1 d S .
C1 C 0.1192(2) 0.1038(6) 0.3933(8) 0.0568(19) Uani 1 d . .
C2 C 0.2024(4) 0.0000 0.4742(12) 0.063(3) Uani 1 d S .
C3 C 0.1922(3) 0.0885(6) 0.1817(8) 0.0584(19) Uani 1 d . .
C4 C 0.1056(3) 0.0000 0.1432(11) 0.073(4) Uani 1 d S .
N1 N 0.0983(3) 0.1697(6) 0.4304(8) 0.079(2) Uani 1 d . .
N2 N 0.2295(4) 0.0000 0.5779(12) 0.079(3) Uani 1 d S .
N3 N 0.2147(2) 0.1415(5) 0.1042(7) 0.0616(16) Uani 1 d . .
N4 N 0.0737(3) 0.0000 0.0560(10) 0.086(3) Uani 1 d S .
Ni1 Ni 0.2500 0.2500 0.0000 0.0597(5) Uani 1 d S .
N11 N 0.3161(2) 0.1983(5) 0.0837(8) 0.074(2) Uani 1 d . .
H11 H 0.3102 0.1390 0.1246 0.089 Uiso 1 calc R .
N12 N 0.2532(3) 0.1787(5) -0.2130(7) 0.0728(19) Uani 1 d . .
H12 H 0.2427 0.1179 -0.1941 0.087 Uiso 1 calc R .
C11 C 0.3549(3) 0.1892(9) -0.0373(14) 0.102(4) Uani 1 d . .
H11A H 0.3842 0.1603 0.0112 0.123 Uiso 1 calc R .
H11B H 0.3642 0.2521 -0.0754 0.123 Uiso 1 calc R .
C12 C 0.3382(4) 0.1298(8) -0.1767(14) 0.103(4) Uani 1 d . .
H12A H 0.3674 0.1127 -0.2390 0.124 Uiso 1 calc R .
H12B H 0.3242 0.0711 -0.1347 0.124 Uiso 1 calc R .
C13 C 0.3017(4) 0.1724(8) -0.2861(11) 0.093(3) Uani 1 d . .
H13A H 0.3127 0.2358 -0.3164 0.112 Uiso 1 calc R .
H13B H 0.2994 0.1342 -0.3832 0.112 Uiso 1 calc R .
C14 C 0.2148(4) 0.2255(8) -0.3129(10) 0.089(3) Uani 1 d . .
H14A H 0.2271 0.2861 -0.3522 0.107 Uiso 1 calc R .
H14B H 0.2068 0.1857 -0.4050 0.107 Uiso 1 calc R .
C15 C 0.1703(4) 0.2406(8) -0.2160(11) 0.091(3) Uani 1 d . .
H15A H 0.1443 0.2703 -0.2804 0.110 Uiso 1 calc R .
H15B H 0.1578 0.1802 -0.1760 0.110 Uiso 1 calc R .
Ni2 Ni 0.0000 0.0000 0.0000 0.0488(5) Uani 1 d S .
N21A N 0.0306(5) 0.1573(14) -0.216(3) 0.086(8) Uani 0.48(3) d P 1
C21A C 0.0100(6) 0.0696(16) -0.226(4) 0.057(8) Uani 0.67(7) d P 1
N21B N 0.0202(4) 0.1196(11) -0.1167(16) 0.058(6) Uani 0.52(3) d P 2
C21B C 0.0165(10) 0.101(3) -0.300(5) 0.049(9) Uani 0.33(7) d P 2
C22 C 0.0377(4) 0.0000 -0.3095(12) 0.064(3) Uani 1 d S .
H22A H 0.0708 0.0000 -0.3497 0.077 Uiso 1 d S .
H22B H 0.0153 0.0000 -0.3981 0.077 Uiso 1 d S .
C23 C -0.0015(3) 0.2162(7) -0.0913(10) 0.084(3) Uani 1 d . .
H23A H -0.0354 0.2124 -0.1236 0.101 Uiso 1 d . .
H23B H 0.0124 0.2730 -0.1313 0.101 Uiso 1 d . .
O1 O 0.3098(3) 0.0000 0.2587(10) 0.086(2) Uani 1 d S .
O2 O 0.4608(3) 0.0000 -0.2321(10) 0.086(2) Uani 1 d S .
O3 O 0.5526(4) 0.0000 -0.0971(13) 0.135(4) Uani 1 d S .
O4 O 0.05017(18) 0.3502(4) 0.4561(6) 0.0702(14) Uani 1 d . .
O5 O 0.0955(3) 0.5000 0.6148(10) 0.089(3) Uani 1 d S .
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C4 Fe1 C3 90.4(3) . .
C4 Fe1 C3 90.4(3) . 6
C3 Fe1 C3 82.8(4) . 6
C4 Fe1 C1 85.5(3) . 6
C3 Fe1 C1 170.5(3) . 6
C3 Fe1 C1 88.7(3) 6 6
C4 Fe1 C1 85.5(3) . .
C3 Fe1 C1 88.7(3) . .
C3 Fe1 C1 170.5(3) 6 .
C1 Fe1 C1 99.4(4) 6 .
C4 Fe1 C2 176.0(4) . .
C3 Fe1 C2 92.6(3) . .
C3 Fe1 C2 92.6(3) 6 .
C1 Fe1 C2 91.9(3) 6 .
C1 Fe1 C2 91.9(3) . .
N1 C1 Fe1 172.0(6) . .
N2 C2 Fe1 178.8(10) . .
N3 C3 Fe1 178.0(7) . .
N4 C4 Fe1 175.7(9) . .
C3 N3 Ni1 169.8(6) . .
C4 N4 Ni2 152.9(8) . .
N3 Ni1 N3 180.0 . 7
N3 Ni1 N12 88.6(3) . 7
N3 Ni1 N12 91.4(2) 7 7
N3 Ni1 N12 91.4(3) . .
N3 Ni1 N12 88.6(2) 7 .
N12 Ni1 N12 180.0 7 .
N3 Ni1 N11 90.3(3) . 7
N3 Ni1 N11 89.7(3) 7 7
N12 Ni1 N11 94.7(3) 7 7
N12 Ni1 N11 85.3(3) . 7
N3 Ni1 N11 89.7(3) . .
N3 Ni1 N11 90.3(3) 7 .
N12 Ni1 N11 85.3(3) 7 .
N12 Ni1 N11 94.7(3) . .
N11 Ni1 N11 180.0 7 .
C15 N11 C11 113.5(8) 7 .
C15 N11 Ni1 105.5(6) 7 .
C11 N11 Ni1 114.9(5) . .
C13 N12 C14 114.8(7) . .
C13 N12 Ni1 116.0(6) . .
C14 N12 Ni1 103.8(5) . .
N11 C11 C12 111.7(8) . .
C13 C12 C11 117.0(8) . .
N12 C13 C12 111.5(7) . .
C15 C14 N12 109.0(7) . .
N11 C15 C14 107.6(8) 7 .
N21B Ni2 N21B 67.1(7) 2 .
N21B Ni2 N21B 112.9(7) 2 5
N21B Ni2 N21B 180.000(1) . 5
N21B Ni2 N21B 180.0 2 6
N21B Ni2 N21B 112.9(7) . 6
N21B Ni2 N21B 67.1(7) 5 6
N21B Ni2 N4 81.2(3) 2 5
N21B Ni2 N4 98.8(3) . 5
N21B Ni2 N4 81.2(3) 5 5
N21B Ni2 N4 98.8(3) 6 5
N21B Ni2 N4 98.8(3) 2 .
N21B Ni2 N4 81.2(3) . .
N21B Ni2 N4 98.8(3) 5 .
N21B Ni2 N4 81.2(3) 6 .
N4 Ni2 N4 180.0 5 .
N21B Ni2 C21A 32.8(5) 2 2
N21B Ni2 C21A 94.4(5) . 2
N21B Ni2 C21A 85.6(5) 5 2
N21B Ni2 C21A 147.2(5) 6 2
N4 Ni2 C21A 94.4(4) 5 2
N4 Ni2 C21A 85.6(4) . 2
N21B Ni2 C21A 85.6(5) 2 5
N21B Ni2 C21A 147.2(5) . 5
N21B Ni2 C21A 32.8(5) 5 5
N21B Ni2 C21A 94.4(5) 6 5
N4 Ni2 C21A 94.4(4) 5 5
N4 Ni2 C21A 85.6(4) . 5
C21A Ni2 C21A 54.5(7) 2 5
N21B Ni2 C21A 94.4(5) 2 .
N21B Ni2 C21A 32.8(5) . .
N21B Ni2 C21A 147.2(5) 5 .
N21B Ni2 C21A 85.6(5) 6 .
N4 Ni2 C21A 85.6(4) 5 .
N4 Ni2 C21A 94.4(4) . .
C21A Ni2 C21A 125.5(7) 2 .
C21A Ni2 C21A 180.000(1) 5 .
N21B Ni2 C21A 147.2(5) 2 6
N21B Ni2 C21A 85.6(5) . 6
N21B Ni2 C21A 94.4(5) 5 6
N21B Ni2 C21A 32.8(5) 6 6
N4 Ni2 C21A 85.6(4) 5 6
N4 Ni2 C21A 94.4(4) . 6
C21A Ni2 C21A 180.000(2) 2 6
C21A Ni2 C21A 125.5(7) 5 6
C21A Ni2 C21A 54.5(7) . 6
C21A N21A C23 107.1(16) . .
N21A C21A C22 116(2) . .
N21A C21A C21A 155.6(8) . 6
C22 C21A C21A 46.2(14) . 6
N21A C21A Ni2 114.5(18) . .
C22 C21A Ni2 100.6(16) . .
C21A C21A Ni2 62.8(3) 6 .
C23 N21B C21B 105.7(18) . .
C23 N21B Ni2 125.7(8) . .
C21B N21B Ni2 108.4(19) . .
C22 C21B N21B 101(3) . .
C21A C22 C21A 88(3) 6 .
C21A C22 C21B 30.2(7) 6 6
C21A C22 C21B 115(3) . 6
C21A C22 C21B 115(3) 6 .
C21A C22 C21B 30.2(7) . .
C21B C22 C21B 136(3) 6 .
N21B C23 C23 97.0(7) . 2
N21B C23 N21A 38.6(7) . .
C23 C23 N21A 128.8(10) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C4 1.903(10) .
Fe1 C3 1.915(8) .
Fe1 C3 1.915(8) 6
Fe1 C1 1.947(9) 6
Fe1 C1 1.947(9) .
Fe1 C2 1.953(11) .
C1 N1 1.148(10) .
C2 N2 1.150(13) .
C3 N3 1.177(9) .
C4 N4 1.142(13) .
N3 Ni1 2.033(7) .
N4 Ni2 2.072(9) .
Ni1 N3 2.033(7) 7
Ni1 N12 2.076(6) 7
Ni1 N12 2.076(6) .
Ni1 N11 2.078(6) 7
Ni1 N11 2.078(6) .
N11 C15 1.469(12) 7
N11 C11 1.486(11) .
N12 C13 1.468(11) .
N12 C14 1.507(12) .
C11 C12 1.525(15) .
C12 C13 1.493(15) .
C14 C15 1.488(14) .
C15 N11 1.469(12) 7
Ni2 N21B 2.054(16) 2
Ni2 N21B 2.054(16) .
Ni2 N21B 2.054(16) 5
Ni2 N21B 2.054(16) 6
Ni2 N4 2.072(9) 5
Ni2 C21A 2.18(4) 2
Ni2 C21A 2.18(4) 5
Ni2 C21A 2.18(4) .
Ni2 C21A 2.18(4) 6
N21A C21A 1.38(3) .
N21A C23 1.61(2) .
C21A C22 1.440(16) .
C21A C21A 1.99(4) 6
N21B C23 1.520(16) .
N21B C21B 1.58(4) .
C21B C22 1.56(4) .
C22 C21A 1.440(16) 6
C22 C21B 1.56(4) 6
C23 C23 1.550(17) 2
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_4
C4 Fe1 C1 N1 -53(5) . .
C3 Fe1 C1 N1 37(5) . .
C3 Fe1 C1 N1 11(6) 6 .
C1 Fe1 C1 N1 -138(5) 6 .
C2 Fe1 C1 N1 130(5) . .
C4 Fe1 C2 N2 0.00(5) . .
C3 Fe1 C2 N2 138.5(2) . .
C3 Fe1 C2 N2 -138.5(2) 6 .
C1 Fe1 C2 N2 -49.7(2) 6 .
C1 Fe1 C2 N2 49.7(2) . .
C4 Fe1 C3 N3 -40(17) . .
C3 Fe1 C3 N3 50(17) 6 .
C1 Fe1 C3 N3 23(18) 6 .
C1 Fe1 C3 N3 -126(17) . .
C2 Fe1 C3 N3 142(17) . .
C3 Fe1 C4 N4 -138.6(2) . .
C3 Fe1 C4 N4 138.6(2) 6 .
C1 Fe1 C4 N4 49.9(2) 6 .
C1 Fe1 C4 N4 -49.9(2) . .
C2 Fe1 C4 N4 0.000(6) . .
Fe1 C3 N3 Ni1 148(15) . .
Fe1 C4 N4 Ni2 0.000(5) . .
C3 N3 Ni1 N3 119(26) . 7
C3 N3 Ni1 N12 18(3) . 7
C3 N3 Ni1 N12 -162(3) . .
C3 N3 Ni1 N11 -77(3) . 7
C3 N3 Ni1 N11 103(3) . .
N3 Ni1 N11 C15 -104.7(5) . 7
N3 Ni1 N11 C15 75.3(5) 7 7
N12 Ni1 N11 C15 -16.0(6) 7 7
N12 Ni1 N11 C15 164.0(6) . 7
N11 Ni1 N11 C15 110(100) 7 7
N3 Ni1 N11 C11 129.6(8) . .
N3 Ni1 N11 C11 -50.4(8) 7 .
N12 Ni1 N11 C11 -141.8(8) 7 .
N12 Ni1 N11 C11 38.2(8) . .
N11 Ni1 N11 C11 -16(100) 7 .
N3 Ni1 N12 C13 -128.4(7) . .
N3 Ni1 N12 C13 51.6(7) 7 .
N12 Ni1 N12 C13 -2(69) 7 .
N11 Ni1 N12 C13 141.4(7) 7 .
N11 Ni1 N12 C13 -38.6(7) . .
N3 Ni1 N12 C14 104.7(5) . .
N3 Ni1 N12 C14 -75.3(5) 7 .
N12 Ni1 N12 C14 -129(68) 7 .
N11 Ni1 N12 C14 14.5(5) 7 .
N11 Ni1 N12 C14 -165.5(5) . .
C15 N11 C11 C12 -176.7(8) 7 .
Ni1 N11 C11 C12 -55.2(10) . .
N11 C11 C12 C13 72.1(11) . .
C14 N12 C13 C12 177.0(9) . .
Ni1 N12 C13 C12 55.8(10) . .
C11 C12 C13 N12 -71.9(11) . .
C13 N12 C14 C15 -171.0(9) . .
Ni1 N12 C14 C15 -43.4(9) . .
N12 C14 C15 N11 60.9(11) . 7
C4 N4 Ni2 N21B 57.5(4) . 2
C4 N4 Ni2 N21B 122.5(4) . .
C4 N4 Ni2 N21B -57.5(4) . 5
C4 N4 Ni2 N21B -122.5(4) . 6
C4 N4 Ni2 N4 180.00(5) . 5
C4 N4 Ni2 C21A 27.3(3) . 2
C4 N4 Ni2 C21A -27.3(3) . 5
C4 N4 Ni2 C21A 152.7(3) . .
C4 N4 Ni2 C21A -152.7(3) . 6
C23 N21A C21A C22 -169.5(17) . .
C23 N21A C21A C21A -130(3) . 6
C23 N21A C21A Ni2 -52.6(13) . .
N21B Ni2 C21A N21A 38.4(10) 2 .
N21B Ni2 C21A N21A 5.6(9) . .
N21B Ni2 C21A N21A -174.4(9) 5 .
N21B Ni2 C21A N21A -141.6(10) 6 .
N4 Ni2 C21A N21A 119.2(10) 5 .
N4 Ni2 C21A N21A -60.8(10) . .
C21A Ni2 C21A N21A 27.0(9) 2 .
C21A Ni2 C21A N21A -67(17) 5 .
C21A Ni2 C21A N21A -153.0(9) 6 .
N21B Ni2 C21A C22 164.2(8) 2 .
N21B Ni2 C21A C22 131.3(12) . .
N21B Ni2 C21A C22 -48.7(12) 5 .
N21B Ni2 C21A C22 -15.8(8) 6 .
N4 Ni2 C21A C22 -115.0(8) 5 .
N4 Ni2 C21A C22 65.0(8) . .
C21A Ni2 C21A C22 152.7(9) 2 .
C21A Ni2 C21A C22 59(6) 5 .
C21A Ni2 C21A C22 -27.3(9) 6 .
N21B Ni2 C21A C21A -168.6(4) 2 6
N21B Ni2 C21A C21A 158.6(7) . 6
N21B Ni2 C21A C21A -21.4(7) 5 6
N21B Ni2 C21A C21A 11.4(4) 6 6
N4 Ni2 C21A C21A -87.8(2) 5 6
N4 Ni2 C21A C21A 92.2(2) . 6
C21A Ni2 C21A C21A 180.000(2) 2 6
C21A Ni2 C21A C21A 86(24) 5 6
N21B Ni2 N21B C23 -19.5(6) 2 .
N21B Ni2 N21B C23 136.4(11) 5 .
N21B Ni2 N21B C23 160.5(6) 6 .
N4 Ni2 N21B C23 57.0(10) 5 .
N4 Ni2 N21B C23 -123.0(10) . .
C21A Ni2 N21B C23 -38.2(10) 2 .
C21A Ni2 N21B C23 -55.5(14) 5 .
C21A Ni2 N21B C23 124.5(14) . .
C21A Ni2 N21B C23 141.8(10) 6 .
N21B Ni2 N21B C21B -145.7(14) 2 .
N21B Ni2 N21B C21B 10.2(12) 5 .
N21B Ni2 N21B C21B 34.3(14) 6 .
N4 Ni2 N21B C21B -69.2(12) 5 .
N4 Ni2 N21B C21B 110.8(12) . .
C21A Ni2 N21B C21B -164.3(13) 2 .
C21A Ni2 N21B C21B 178.3(13) 5 .
C21A Ni2 N21B C21B -1.7(13) . .
C21A Ni2 N21B C21B 15.7(13) 6 .
C23 N21B C21B C22 -178.0(14) . .
Ni2 N21B C21B C22 -40.9(18) . .
N21A C21A C22 C21A 158.8(16) . 6
Ni2 C21A C22 C21A 34.4(10) . 6
N21A C21A C22 C21B 172.5(18) . 6
C21A C21A C22 C21B 13.7(13) 6 6
Ni2 C21A C22 C21B 48.1(17) . 6
N21A C21A C22 C21B -47(3) . .
C21A C21A C22 C21B 155(2) 6 .
Ni2 C21A C22 C21B -171(3) . .
N21B C21B C22 C21A 62.4(18) . 6
N21B C21B C22 C21A 34.4(18) . .
N21B C21B C22 C21B 89(3) . 6
C21B N21B C23 C23 175.3(16) . 2
Ni2 N21B C23 C23 48.0(11) . 2
C21B N21B C23 N21A -35.7(16) . .
Ni2 N21B C23 N21A -162.9(18) . .
C21A N21A C23 N21B 41.3(15) . .
C21A N21A C23 C23 82.2(19) . 2
