#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:06:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179231 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/51/4315143.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_4315143
loop_
_publ_author_name
'Alexander Trujillo'
'Mauricio Fuentealba'
'David Carrillo'
'Carolina Manzur'
'Isabelle Ledoux-Rak'
'Jean-René Hamon'
'Jean-Yves Saillard'
_publ_contact_author_email       cmanzur@ucv.cl
_publ_contact_author_name        'Dra. Carolina Manzur N.'
_publ_section_title
;
 Synthesis, Spectral, Structural, Second-Order Nonlinear Optical
 Properties and Theoretical Studies On New Organometallic Donor-Acceptor
 Substituted Nickel(II) and Copper(II) Unsymmetrical Schiff-Base Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2750
_journal_page_last               2764
_journal_paper_doi               10.1021/ic902126a
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C27 H22 Fe N2 Ni O2'
_chemical_formula_weight         521.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.004(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9892(13)
_cell_length_b                   18.584(3)
_cell_length_c                   12.0417(16)
_cell_measurement_temperature    298(2)
_cell_volume                     2226.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.924
_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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18572
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0559P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                3173
_reflns_number_total             5032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902126a_si_002_2.cif
_cod_data_source_block           l4sni
_cod_original_cell_volume        2227.0(5)
_cod_database_code               4315143
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.3485(5) 0.0773(4) 0.3133(4) 0.0884(18) Uani 1 1 d . . .
H1A H 0.3768 0.0922 0.2409 0.106 Uiso 1 1 calc R . .
C2 C 0.2550(4) 0.0778(3) 0.4744(4) 0.0643(12) Uani 1 1 d . . .
H2A H 0.2027 0.0930 0.5354 0.077 Uiso 1 1 calc R . .
C3 C 0.2705(5) 0.1161(2) 0.3788(5) 0.0753(14) Uani 1 1 d . . .
H3A H 0.2310 0.1633 0.3602 0.090 Uiso 1 1 calc R . .
C4 C 0.3842(5) 0.0145(3) 0.3690(6) 0.0917(18) Uani 1 1 d . . .
H4A H 0.4423 -0.0232 0.3428 0.110 Uiso 1 1 calc R . .
C5 C 0.3252(5) 0.0143(3) 0.4697(4) 0.0770(15) Uani 1 1 d . . .
H5A H 0.3339 -0.0233 0.5270 0.092 Uiso 1 1 calc R . .
C6 C -0.0025(4) 0.0363(2) 0.2610(3) 0.0544(10) Uani 1 1 d . . .
H6A H -0.0481 0.0829 0.2516 0.065 Uiso 1 1 calc R . .
C7 C -0.0099(4) -0.0110(3) 0.3514(4) 0.0692(13) Uani 1 1 d . . .
H7A H -0.0614 -0.0029 0.4159 0.083 Uiso 1 1 calc R . .
C8 C 0.0692(5) -0.0709(3) 0.3341(3) 0.0664(13) Uani 1 1 d . . .
H8A H 0.0827 -0.1121 0.3848 0.080 Uiso 1 1 calc R . .
C9 C 0.1301(4) -0.0619(2) 0.2334(3) 0.0573(11) Uani 1 1 d . . .
H9A H 0.1907 -0.0958 0.2008 0.069 Uiso 1 1 calc R . .
C10 C 0.0841(4) 0.0057(2) 0.1867(3) 0.0469(9) Uani 1 1 d . . .
C11 C 0.1227(4) 0.0414(2) 0.0859(3) 0.0444(9) Uani 1 1 d . . .
C12 C 0.2092(4) 0.0094(2) 0.0175(3) 0.0489(10) Uani 1 1 d . . .
H12 H 0.2338 -0.0380 0.0331 0.059 Uiso 1 1 calc R . .
C13 C 0.2628(4) 0.0418(2) -0.0727(3) 0.0456(9) Uani 1 1 d . . .
C14 C 0.3541(5) -0.0051(2) -0.1353(4) 0.0681(13) Uani 1 1 d . . .
H14A H 0.3387 0.0044 -0.2137 0.102 Uiso 1 1 calc R . .
H14B H 0.3355 -0.0548 -0.1213 0.102 Uiso 1 1 calc R . .
H14C H 0.4460 0.0053 -0.1107 0.102 Uiso 1 1 calc R . .
C15 C 0.2899(4) 0.14578(19) -0.1896(3) 0.0449(9) Uani 1 1 d . . .
C16 C 0.4197(4) 0.1397(2) -0.2205(3) 0.0565(11) Uani 1 1 d . . .
H16 H 0.4790 0.1073 -0.1836 0.068 Uiso 1 1 calc R . .
C17 C 0.4618(5) 0.1815(3) -0.3057(4) 0.0668(12) Uani 1 1 d . . .
H17 H 0.5491 0.1768 -0.3260 0.080 Uiso 1 1 calc R . .
C18 C 0.3762(5) 0.2298(2) -0.3605(4) 0.0667(13) Uani 1 1 d . . .
H18 H 0.4038 0.2559 -0.4204 0.080 Uiso 1 1 calc R . .
C19 C 0.2497(4) 0.2398(2) -0.3273(3) 0.0551(10) Uani 1 1 d . . .
H19 H 0.1931 0.2741 -0.3627 0.066 Uiso 1 1 calc R . .
C20 C 0.2062(4) 0.19924(18) -0.2415(3) 0.0442(9) Uani 1 1 d . . .
C21 C -0.0106(4) 0.2505(2) -0.2350(3) 0.0469(9) Uani 1 1 d . . .
H21 H 0.0017 0.2717 -0.3033 0.056 Uiso 1 1 calc R . .
C22 C -0.1307(4) 0.26608(19) -0.1863(3) 0.0445(9) Uani 1 1 d . . .
C23 C -0.2249(4) 0.3112(2) -0.2456(3) 0.0544(10) Uani 1 1 d . . .
H23 H -0.2081 0.3276 -0.3160 0.065 Uiso 1 1 calc R . .
C24 C -0.3400(4) 0.3310(2) -0.2017(4) 0.0664(12) Uani 1 1 d . . .
H24 H -0.4025 0.3599 -0.2425 0.080 Uiso 1 1 calc R . .
C25 C -0.3641(5) 0.3080(2) -0.0953(4) 0.0728(14) Uani 1 1 d . . .
H25 H -0.4419 0.3225 -0.0644 0.087 Uiso 1 1 calc R . .
C26 C -0.2746(4) 0.2646(2) -0.0361(4) 0.0716(13) Uani 1 1 d . . .
H26 H -0.2930 0.2493 0.0345 0.086 Uiso 1 1 calc R . .
C27 C -0.1553(4) 0.2421(2) -0.0788(3) 0.0504(10) Uani 1 1 d . . .
Fe1 Fe 0.18412(5) 0.01966(3) 0.33872(4) 0.04338(17) Uani 1 1 d . . .
N1 N 0.2317(3) 0.10851(15) -0.1037(2) 0.0406(7) Uani 1 1 d . . .
N2 N 0.0848(3) 0.20854(15) -0.1910(2) 0.0407(7) Uani 1 1 d . . .
Ni1 Ni 0.07858(5) 0.15546(2) -0.06179(3) 0.04070(16) Uani 1 1 d . . .
O1 O 0.0700(2) 0.10369(13) 0.06781(19) 0.0472(6) Uani 1 1 d . . .
O2 O -0.0746(3) 0.19943(14) -0.0187(2) 0.0583(7) 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
C3 C1 C4 107.7(5) . . ?
C3 C1 Fe1 71.2(3) . . ?
C4 C1 Fe1 69.8(3) . . ?
C3 C2 C5 108.4(4) . . ?
C3 C2 Fe1 70.1(3) . . ?
C5 C2 Fe1 69.8(2) . . ?
C1 C3 C2 108.8(5) . . ?
C1 C3 Fe1 69.4(3) . . ?
C2 C3 Fe1 70.4(2) . . ?
C1 C4 C5 108.4(5) . . ?
C1 C4 Fe1 70.0(3) . . ?
C5 C4 Fe1 70.6(3) . . ?
C2 C5 C4 106.7(4) . . ?
C2 C5 Fe1 70.5(2) . . ?
C4 C5 Fe1 68.9(3) . . ?
C7 C6 C10 108.3(4) . . ?
C7 C6 Fe1 69.9(2) . . ?
C10 C6 Fe1 69.2(2) . . ?
C8 C7 C6 108.4(4) . . ?
C8 C7 Fe1 69.9(2) . . ?
C6 C7 Fe1 69.7(2) . . ?
C7 C8 C9 109.0(4) . . ?
C7 C8 Fe1 70.1(2) . . ?
C9 C8 Fe1 68.9(2) . . ?
C8 C9 C10 107.1(4) . . ?
C8 C9 Fe1 70.3(2) . . ?
C10 C9 Fe1 69.4(2) . . ?
C6 C10 C9 107.3(3) . . ?
C6 C10 C11 124.1(4) . . ?
C9 C10 C11 128.5(4) . . ?
C6 C10 Fe1 70.0(2) . . ?
C9 C10 Fe1 69.0(2) . . ?
C11 C10 Fe1 123.1(3) . . ?
O1 C11 C12 123.8(3) . . ?
O1 C11 C10 114.6(3) . . ?
C12 C11 C10 121.6(4) . . ?
C11 C12 C13 125.8(4) . . ?
N1 C13 C12 122.0(3) . . ?
N1 C13 C14 122.4(3) . . ?
C12 C13 C14 115.6(3) . . ?
C16 C15 C20 118.1(3) . . ?
C16 C15 N1 127.7(4) . . ?
C20 C15 N1 113.9(3) . . ?
C17 C16 C15 120.4(4) . . ?
C18 C17 C16 120.6(4) . . ?
C17 C18 C19 120.1(4) . . ?
C18 C19 C20 120.2(4) . . ?
C19 C20 C15 120.3(4) . . ?
C19 C20 N2 126.4(4) . . ?
C15 C20 N2 113.2(3) . . ?
N2 C21 C22 124.8(3) . . ?
C23 C22 C21 117.8(3) . . ?
C23 C22 C27 119.4(4) . . ?
C21 C22 C27 122.6(3) . . ?
C24 C23 C22 121.0(4) . . ?
C23 C24 C25 119.7(4) . . ?
C26 C25 C24 120.5(4) . . ?
C25 C26 C27 121.7(4) . . ?
O2 C27 C26 118.8(3) . . ?
O2 C27 C22 123.6(3) . . ?
C26 C27 C22 117.6(4) . . ?
C4 Fe1 C1 40.2(2) . . ?
C4 Fe1 C9 106.6(2) . . ?
C1 Fe1 C9 118.8(2) . . ?
C4 Fe1 C5 40.5(2) . . ?
C1 Fe1 C5 67.8(2) . . ?
C9 Fe1 C5 125.6(2) . . ?
C4 Fe1 C10 124.4(2) . . ?
C1 Fe1 C10 106.07(18) . . ?
C9 Fe1 C10 41.56(15) . . ?
C5 Fe1 C10 162.5(2) . . ?
C4 Fe1 C3 66.5(2) . . ?
C1 Fe1 C3 39.45(19) . . ?
C9 Fe1 C3 153.8(2) . . ?
C5 Fe1 C3 66.78(19) . . ?
C10 Fe1 C3 119.64(18) . . ?
C4 Fe1 C2 66.9(2) . . ?
C1 Fe1 C2 66.82(19) . . ?
C9 Fe1 C2 163.45(19) . . ?
C5 Fe1 C2 39.67(18) . . ?
C10 Fe1 C2 154.76(19) . . ?
C3 Fe1 C2 39.53(17) . . ?
C4 Fe1 C6 161.9(2) . . ?
C1 Fe1 C6 125.3(2) . . ?
C9 Fe1 C6 68.99(18) . . ?
C5 Fe1 C6 156.0(2) . . ?
C10 Fe1 C6 40.85(15) . . ?
C3 Fe1 C6 109.17(19) . . ?
C2 Fe1 C6 121.97(19) . . ?
C4 Fe1 C8 121.2(2) . . ?
C1 Fe1 C8 154.8(3) . . ?
C9 Fe1 C8 40.81(16) . . ?
C5 Fe1 C8 109.45(19) . . ?
C10 Fe1 C8 68.68(16) . . ?
C3 Fe1 C8 164.6(2) . . ?
C2 Fe1 C8 128.12(18) . . ?
C6 Fe1 C8 67.76(18) . . ?
C4 Fe1 C7 156.0(3) . . ?
C1 Fe1 C7 163.1(3) . . ?
C9 Fe1 C7 68.52(19) . . ?
C5 Fe1 C7 122.0(2) . . ?
C10 Fe1 C7 68.55(16) . . ?
C3 Fe1 C7 128.1(2) . . ?
C2 Fe1 C7 110.79(18) . . ?
C6 Fe1 C7 40.39(16) . . ?
C8 Fe1 C7 39.95(17) . . ?
C13 N1 C15 124.4(3) . . ?
C13 N1 Ni1 122.6(2) . . ?
C15 N1 Ni1 111.6(2) . . ?
C21 N2 C20 121.4(3) . . ?
C21 N2 Ni1 125.6(3) . . ?
C20 N2 Ni1 112.9(2) . . ?
O1 Ni1 N2 178.95(12) . . ?
O1 Ni1 O2 83.82(11) . . ?
N2 Ni1 O2 95.16(12) . . ?
O1 Ni1 N1 94.85(12) . . ?
N2 Ni1 N1 86.17(13) . . ?
O2 Ni1 N1 178.34(12) . . ?
C11 O1 Ni1 124.6(2) . . ?
C27 O2 Ni1 126.8(2) . . ?
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
C1 C3 1.362(7) . ?
C1 C4 1.377(7) . ?
C1 Fe1 2.006(4) . ?
C2 C3 1.374(6) . ?
C2 C5 1.377(6) . ?
C2 Fe1 2.033(4) . ?
C3 Fe1 2.029(4) . ?
C4 C5 1.394(7) . ?
C4 Fe1 2.003(5) . ?
C5 Fe1 2.024(4) . ?
C6 C7 1.406(5) . ?
C6 C10 1.417(5) . ?
C6 Fe1 2.035(4) . ?
C7 C8 1.392(6) . ?
C7 Fe1 2.038(4) . ?
C8 C9 1.414(5) . ?
C8 Fe1 2.036(4) . ?
C9 C10 1.434(5) . ?
C9 Fe1 2.019(4) . ?
C10 C11 1.464(5) . ?
C10 Fe1 2.024(3) . ?
C11 O1 1.283(4) . ?
C11 C12 1.380(5) . ?
C12 C13 1.388(5) . ?
C13 N1 1.325(4) . ?
C13 C14 1.510(5) . ?
C15 C16 1.385(5) . ?
C15 C20 1.408(5) . ?
C15 N1 1.411(4) . ?
C16 C17 1.381(5) . ?
C17 C18 1.369(6) . ?
C18 C19 1.370(5) . ?
C19 C20 1.380(5) . ?
C20 N2 1.414(4) . ?
C21 N2 1.307(4) . ?
C21 C22 1.410(5) . ?
C22 C23 1.407(5) . ?
C22 C27 1.411(5) . ?
C23 C24 1.358(5) . ?
C24 C25 1.391(5) . ?
C25 C26 1.359(6) . ?
C26 C27 1.402(5) . ?
C27 O2 1.304(4) . ?
N1 Ni1 1.868(3) . ?
N2 Ni1 1.848(3) . ?
Ni1 O1 1.842(2) . ?
Ni1 O2 1.849(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C1 C3 C2 -1.0(5) . . . . ?
Fe1 C1 C3 C2 59.5(3) . . . . ?
C4 C1 C3 Fe1 -60.5(3) . . . . ?
C5 C2 C3 C1 0.6(5) . . . . ?
Fe1 C2 C3 C1 -58.9(3) . . . . ?
C5 C2 C3 Fe1 59.5(3) . . . . ?
C3 C1 C4 C5 1.0(6) . . . . ?
Fe1 C1 C4 C5 -60.4(3) . . . . ?
C3 C1 C4 Fe1 61.4(3) . . . . ?
C3 C2 C5 C4 0.0(5) . . . . ?
Fe1 C2 C5 C4 59.7(3) . . . . ?
C3 C2 C5 Fe1 -59.7(3) . . . . ?
C1 C4 C5 C2 -0.6(5) . . . . ?
Fe1 C4 C5 C2 -60.7(3) . . . . ?
C1 C4 C5 Fe1 60.1(3) . . . . ?
C10 C6 C7 C8 -0.7(5) . . . . ?
Fe1 C6 C7 C8 -59.4(3) . . . . ?
C10 C6 C7 Fe1 58.7(3) . . . . ?
C6 C7 C8 C9 1.2(5) . . . . ?
Fe1 C7 C8 C9 -58.1(3) . . . . ?
C6 C7 C8 Fe1 59.3(3) . . . . ?
C7 C8 C9 C10 -1.2(5) . . . . ?
Fe1 C8 C9 C10 -60.0(3) . . . . ?
C7 C8 C9 Fe1 58.8(3) . . . . ?
C7 C6 C10 C9 0.0(4) . . . . ?
Fe1 C6 C10 C9 59.2(3) . . . . ?
C7 C6 C10 C11 -176.3(3) . . . . ?
Fe1 C6 C10 C11 -117.1(3) . . . . ?
C7 C6 C10 Fe1 -59.2(3) . . . . ?
C8 C9 C10 C6 0.7(4) . . . . ?
Fe1 C9 C10 C6 -59.8(3) . . . . ?
C8 C9 C10 C11 176.8(3) . . . . ?
Fe1 C9 C10 C11 116.3(4) . . . . ?
C8 C9 C10 Fe1 60.5(3) . . . . ?
C6 C10 C11 O1 -0.9(5) . . . . ?
C9 C10 C11 O1 -176.4(3) . . . . ?
Fe1 C10 C11 O1 -87.9(4) . . . . ?
C6 C10 C11 C12 178.9(4) . . . . ?
C9 C10 C11 C12 3.5(6) . . . . ?
Fe1 C10 C11 C12 91.9(4) . . . . ?
O1 C11 C12 C13 7.2(6) . . . . ?
C10 C11 C12 C13 -172.7(4) . . . . ?
C11 C12 C13 N1 -1.7(6) . . . . ?
C11 C12 C13 C14 -179.4(4) . . . . ?
C20 C15 C16 C17 -4.8(6) . . . . ?
N1 C15 C16 C17 -178.7(4) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
C16 C17 C18 C19 3.4(7) . . . . ?
C17 C18 C19 C20 -2.6(6) . . . . ?
C18 C19 C20 C15 -1.9(6) . . . . ?
C18 C19 C20 N2 173.1(3) . . . . ?
C16 C15 C20 C19 5.6(5) . . . . ?
N1 C15 C20 C19 -179.7(3) . . . . ?
C16 C15 C20 N2 -170.1(3) . . . . ?
N1 C15 C20 N2 4.7(4) . . . . ?
N2 C21 C22 C23 -178.6(3) . . . . ?
N2 C21 C22 C27 5.6(6) . . . . ?
C21 C22 C23 C24 -177.0(4) . . . . ?
C27 C22 C23 C24 -1.1(6) . . . . ?
C22 C23 C24 C25 1.6(7) . . . . ?
C23 C24 C25 C26 -1.5(7) . . . . ?
C24 C25 C26 C27 0.8(8) . . . . ?
C25 C26 C27 O2 -178.8(4) . . . . ?
C25 C26 C27 C22 -0.2(7) . . . . ?
C23 C22 C27 O2 178.9(4) . . . . ?
C21 C22 C27 O2 -5.4(6) . . . . ?
C23 C22 C27 C26 0.4(6) . . . . ?
C21 C22 C27 C26 176.1(4) . . . . ?
C5 C4 Fe1 C1 118.9(5) . . . . ?
C1 C4 Fe1 C9 115.2(3) . . . . ?
C5 C4 Fe1 C9 -125.8(3) . . . . ?
C1 C4 Fe1 C5 -118.9(5) . . . . ?
C1 C4 Fe1 C10 73.1(4) . . . . ?
C5 C4 Fe1 C10 -168.0(3) . . . . ?
C1 C4 Fe1 C3 -37.7(3) . . . . ?
C5 C4 Fe1 C3 81.2(3) . . . . ?
C1 C4 Fe1 C2 -81.0(3) . . . . ?
C5 C4 Fe1 C2 38.0(3) . . . . ?
C1 C4 Fe1 C6 42.1(8) . . . . ?
C5 C4 Fe1 C6 161.0(6) . . . . ?
C1 C4 Fe1 C8 157.3(3) . . . . ?
C5 C4 Fe1 C8 -83.8(3) . . . . ?
C1 C4 Fe1 C7 -170.3(5) . . . . ?
C5 C4 Fe1 C7 -51.4(6) . . . . ?
C3 C1 Fe1 C4 -117.9(5) . . . . ?
C3 C1 Fe1 C9 160.5(3) . . . . ?
C4 C1 Fe1 C9 -81.6(4) . . . . ?
C3 C1 Fe1 C5 -80.0(3) . . . . ?
C4 C1 Fe1 C5 37.9(3) . . . . ?
C3 C1 Fe1 C10 117.4(3) . . . . ?
C4 C1 Fe1 C10 -124.7(3) . . . . ?
C4 C1 Fe1 C3 117.9(5) . . . . ?
C3 C1 Fe1 C2 -36.9(3) . . . . ?
C4 C1 Fe1 C2 81.0(3) . . . . ?
C3 C1 Fe1 C6 76.9(4) . . . . ?
C4 C1 Fe1 C6 -165.2(3) . . . . ?
C3 C1 Fe1 C8 -168.7(4) . . . . ?
C4 C1 Fe1 C8 -50.8(6) . . . . ?
C3 C1 Fe1 C7 48.5(8) . . . . ?
C4 C1 Fe1 C7 166.4(6) . . . . ?
C8 C9 Fe1 C4 118.7(4) . . . . ?
C10 C9 Fe1 C4 -123.4(3) . . . . ?
C8 C9 Fe1 C1 160.4(3) . . . . ?
C10 C9 Fe1 C1 -81.7(3) . . . . ?
C8 C9 Fe1 C5 78.3(4) . . . . ?
C10 C9 Fe1 C5 -163.8(3) . . . . ?
C8 C9 Fe1 C10 -117.9(4) . . . . ?
C8 C9 Fe1 C3 -170.8(4) . . . . ?
C10 C9 Fe1 C3 -53.0(5) . . . . ?
C8 C9 Fe1 C2 54.4(7) . . . . ?
C10 C9 Fe1 C2 172.3(5) . . . . ?
C8 C9 Fe1 C6 -79.9(3) . . . . ?
C10 C9 Fe1 C6 38.0(2) . . . . ?
C10 C9 Fe1 C8 117.9(4) . . . . ?
C8 C9 Fe1 C7 -36.4(3) . . . . ?
C10 C9 Fe1 C7 81.5(3) . . . . ?
C2 C5 Fe1 C4 117.6(4) . . . . ?
C2 C5 Fe1 C1 80.0(3) . . . . ?
C4 C5 Fe1 C1 -37.6(3) . . . . ?
C2 C5 Fe1 C9 -169.6(3) . . . . ?
C4 C5 Fe1 C9 72.8(4) . . . . ?
C2 C5 Fe1 C10 152.5(5) . . . . ?
C4 C5 Fe1 C10 34.9(7) . . . . ?
C2 C5 Fe1 C3 37.1(3) . . . . ?
C4 C5 Fe1 C3 -80.5(3) . . . . ?
C4 C5 Fe1 C2 -117.6(4) . . . . ?
C2 C5 Fe1 C6 -48.0(6) . . . . ?
C4 C5 Fe1 C6 -165.6(5) . . . . ?
C2 C5 Fe1 C8 -126.8(3) . . . . ?
C4 C5 Fe1 C8 115.5(4) . . . . ?
C2 C5 Fe1 C7 -84.4(3) . . . . ?
C4 C5 Fe1 C7 158.0(4) . . . . ?
C6 C10 Fe1 C4 -165.8(3) . . . . ?
C9 C10 Fe1 C4 75.6(3) . . . . ?
C11 C10 Fe1 C4 -47.5(4) . . . . ?
C6 C10 Fe1 C1 -125.9(3) . . . . ?
C9 C10 Fe1 C1 115.6(3) . . . . ?
C11 C10 Fe1 C1 -7.6(4) . . . . ?
C6 C10 Fe1 C9 118.6(3) . . . . ?
C11 C10 Fe1 C9 -123.1(4) . . . . ?
C6 C10 Fe1 C5 167.4(5) . . . . ?
C9 C10 Fe1 C5 48.9(6) . . . . ?
C11 C10 Fe1 C5 -74.3(7) . . . . ?
C6 C10 Fe1 C3 -85.4(3) . . . . ?
C9 C10 Fe1 C3 156.0(3) . . . . ?
C11 C10 Fe1 C3 32.9(4) . . . . ?
C6 C10 Fe1 C2 -56.3(5) . . . . ?
C9 C10 Fe1 C2 -174.9(4) . . . . ?
C11 C10 Fe1 C2 62.0(6) . . . . ?
C9 C10 Fe1 C6 -118.6(3) . . . . ?
C11 C10 Fe1 C6 118.3(4) . . . . ?
C6 C10 Fe1 C8 80.2(3) . . . . ?
C9 C10 Fe1 C8 -38.3(3) . . . . ?
C11 C10 Fe1 C8 -161.5(4) . . . . ?
C6 C10 Fe1 C7 37.2(3) . . . . ?
C9 C10 Fe1 C7 -81.4(3) . . . . ?
C11 C10 Fe1 C7 155.5(4) . . . . ?
C1 C3 Fe1 C4 38.4(3) . . . . ?
C2 C3 Fe1 C4 -81.5(3) . . . . ?
C2 C3 Fe1 C1 -120.0(5) . . . . ?
C1 C3 Fe1 C9 -41.5(6) . . . . ?
C2 C3 Fe1 C9 -161.5(4) . . . . ?
C1 C3 Fe1 C5 82.7(4) . . . . ?
C2 C3 Fe1 C5 -37.2(3) . . . . ?
C1 C3 Fe1 C10 -79.0(4) . . . . ?
C2 C3 Fe1 C10 161.0(3) . . . . ?
C1 C3 Fe1 C2 120.0(5) . . . . ?
C1 C3 Fe1 C6 -122.7(3) . . . . ?
C2 C3 Fe1 C6 117.4(3) . . . . ?
C1 C3 Fe1 C8 161.6(7) . . . . ?
C2 C3 Fe1 C8 41.6(9) . . . . ?
C1 C3 Fe1 C7 -163.9(3) . . . . ?
C2 C3 Fe1 C7 76.1(4) . . . . ?
C3 C2 Fe1 C4 80.6(3) . . . . ?
C5 C2 Fe1 C4 -38.8(3) . . . . ?
C3 C2 Fe1 C1 36.8(3) . . . . ?
C5 C2 Fe1 C1 -82.6(3) . . . . ?
C3 C2 Fe1 C9 150.4(6) . . . . ?
C5 C2 Fe1 C9 31.0(7) . . . . ?
C3 C2 Fe1 C5 119.4(4) . . . . ?
C3 C2 Fe1 C10 -41.6(5) . . . . ?
C5 C2 Fe1 C10 -161.0(4) . . . . ?
C5 C2 Fe1 C3 -119.4(4) . . . . ?
C3 C2 Fe1 C6 -81.5(3) . . . . ?
C5 C2 Fe1 C6 159.1(3) . . . . ?
C3 C2 Fe1 C8 -167.0(3) . . . . ?
C5 C2 Fe1 C8 73.6(4) . . . . ?
C3 C2 Fe1 C7 -125.1(3) . . . . ?
C5 C2 Fe1 C7 115.5(3) . . . . ?
C7 C6 Fe1 C4 160.3(6) . . . . ?
C10 C6 Fe1 C4 40.6(8) . . . . ?
C7 C6 Fe1 C1 -167.7(3) . . . . ?
C10 C6 Fe1 C1 72.6(3) . . . . ?
C7 C6 Fe1 C9 81.1(3) . . . . ?
C10 C6 Fe1 C9 -38.6(2) . . . . ?
C7 C6 Fe1 C5 -51.0(6) . . . . ?
C10 C6 Fe1 C5 -170.7(4) . . . . ?
C7 C6 Fe1 C10 119.8(4) . . . . ?
C7 C6 Fe1 C3 -126.8(3) . . . . ?
C10 C6 Fe1 C3 113.5(3) . . . . ?
C7 C6 Fe1 C2 -85.0(3) . . . . ?
C10 C6 Fe1 C2 155.3(2) . . . . ?
C7 C6 Fe1 C8 37.1(3) . . . . ?
C10 C6 Fe1 C8 -82.7(3) . . . . ?
C10 C6 Fe1 C7 -119.8(4) . . . . ?
C7 C8 Fe1 C4 160.2(3) . . . . ?
C9 C8 Fe1 C4 -79.2(4) . . . . ?
C7 C8 Fe1 C1 -164.1(4) . . . . ?
C9 C8 Fe1 C1 -43.4(6) . . . . ?
C7 C8 Fe1 C9 -120.7(4) . . . . ?
C7 C8 Fe1 C5 117.0(3) . . . . ?
C9 C8 Fe1 C5 -122.4(3) . . . . ?
C7 C8 Fe1 C10 -81.6(3) . . . . ?
C9 C8 Fe1 C10 39.0(3) . . . . ?
C7 C8 Fe1 C3 44.0(8) . . . . ?
C9 C8 Fe1 C3 164.6(7) . . . . ?
C7 C8 Fe1 C2 76.5(3) . . . . ?
C9 C8 Fe1 C2 -162.9(3) . . . . ?
C7 C8 Fe1 C6 -37.5(2) . . . . ?
C9 C8 Fe1 C6 83.2(3) . . . . ?
C9 C8 Fe1 C7 120.7(4) . . . . ?
C8 C7 Fe1 C4 -45.5(6) . . . . ?
C6 C7 Fe1 C4 -165.1(5) . . . . ?
C8 C7 Fe1 C1 156.3(6) . . . . ?
C6 C7 Fe1 C1 36.8(8) . . . . ?
C8 C7 Fe1 C9 37.2(2) . . . . ?
C6 C7 Fe1 C9 -82.4(3) . . . . ?
C8 C7 Fe1 C5 -82.3(3) . . . . ?
C6 C7 Fe1 C5 158.1(3) . . . . ?
C8 C7 Fe1 C10 82.0(3) . . . . ?
C6 C7 Fe1 C10 -37.6(3) . . . . ?
C8 C7 Fe1 C3 -166.5(3) . . . . ?
C6 C7 Fe1 C3 73.9(3) . . . . ?
C8 C7 Fe1 C2 -125.1(3) . . . . ?
C6 C7 Fe1 C2 115.3(3) . . . . ?
C8 C7 Fe1 C6 119.6(4) . . . . ?
C6 C7 Fe1 C8 -119.6(4) . . . . ?
C12 C13 N1 C15 175.5(3) . . . . ?
C14 C13 N1 C15 -7.0(6) . . . . ?
C12 C13 N1 Ni1 -19.4(5) . . . . ?
C14 C13 N1 Ni1 158.2(3) . . . . ?
C16 C15 N1 C13 -32.9(6) . . . . ?
C20 C15 N1 C13 153.0(3) . . . . ?
C16 C15 N1 Ni1 160.5(3) . . . . ?
C20 C15 N1 Ni1 -13.6(4) . . . . ?
C22 C21 N2 C20 -175.9(3) . . . . ?
C22 C21 N2 Ni1 4.7(5) . . . . ?
C19 C20 N2 C21 11.8(5) . . . . ?
C15 C20 N2 C21 -172.9(3) . . . . ?
C19 C20 N2 Ni1 -168.7(3) . . . . ?
C15 C20 N2 Ni1 6.6(4) . . . . ?
C21 N2 Ni1 O1 -23(7) . . . . ?
C20 N2 Ni1 O1 157(7) . . . . ?
C21 N2 Ni1 O2 -11.0(3) . . . . ?
C20 N2 Ni1 O2 169.5(2) . . . . ?
C21 N2 Ni1 N1 168.0(3) . . . . ?
C20 N2 Ni1 N1 -11.5(2) . . . . ?
C13 N1 Ni1 O1 27.2(3) . . . . ?
C15 N1 Ni1 O1 -165.9(2) . . . . ?
C13 N1 Ni1 N2 -153.0(3) . . . . ?
C15 N1 Ni1 N2 13.9(2) . . . . ?
C13 N1 Ni1 O2 -9(4) . . . . ?
C15 N1 Ni1 O2 158(4) . . . . ?
C12 C11 O1 Ni1 9.9(5) . . . . ?
C10 C11 O1 Ni1 -170.3(2) . . . . ?
N2 Ni1 O1 C11 168(7) . . . . ?
O2 Ni1 O1 C11 156.3(3) . . . . ?
N1 Ni1 O1 C11 -22.8(3) . . . . ?
C26 C27 O2 Ni1 173.4(3) . . . . ?
C22 C27 O2 Ni1 -5.1(6) . . . . ?
O1 Ni1 O2 C27 -168.9(3) . . . . ?
N2 Ni1 O2 C27 11.4(3) . . . . ?
N1 Ni1 O2 C27 -132(4) . . . . ?
