#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:15:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179101 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306363.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_4306363
loop_
_publ_author_name
'Ghenadie Novitchi'
'Fabrice Riblet'
'Rosario Scopelliti'
'Lothar Helm'
'Aurelian Gulea'
'André E. Merbach'
_publ_contact_author_address
;Ecole polytechnique fédérale de Lausanne
Institut des sciences et ingénierie chimiques
EPFL SB ISIC LCIB
BCH 3108 (Bât. BCH)
CH-1015 Lausanne
Switzerland
;
_publ_contact_author_email       lothar.helm@epfl.ch
_publ_contact_author_fax         '+41 21 693 98 71'
_publ_contact_author_name        'Lothar Helm'
_publ_contact_author_phone       '+41 21 693 98 75'
_publ_section_title
;
Mechanism of Pyridine-Ligand Exchanges at the Different Labile Sites of
3d Heterometallic and Mixed Valence μ3-oxo Trinuclear Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10587
_journal_page_last               10599
_journal_paper_doi               10.1021/ic801206m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C45 H45 Fe2 N3 Ni O13, 5(C2 H3 N)'
_chemical_formula_sum            'C55 H60 Fe2 N8 Ni O13'
_chemical_formula_weight         1211.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                105.040(8)
_cell_angle_beta                 96.423(10)
_cell_angle_gamma                92.983(9)
_cell_formula_units_Z            2
_cell_length_a                   11.3576(15)
_cell_length_b                   16.5028(16)
_cell_length_c                   16.6957(16)
_cell_measurement_reflns_used    5201
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      23.1357
_cell_measurement_theta_min      2.09175
_cell_volume                     2992.4(6)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_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      140(2)
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'Oxford Diffraction KM4/Sapphire CCD'
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17871
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       iregular
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.284
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.0088(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         9253
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1696P)²+2.1998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2401
_refine_ls_wR_factor_ref         0.2594
_reflns_number_gt                6350
_reflns_number_total             9253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801206m_si_002_5.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306363
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Ni1 Ni 0.29346(7) 0.16448(5) 0.15649(5) 0.0282(3) Uani 1 1 d . . .
Fe1 Fe 0.32999(8) 0.24486(5) 0.36122(5) 0.0251(3) Uani 1 1 d . . .
Fe2 Fe 0.33352(8) 0.36977(5) 0.23882(5) 0.0255(3) Uani 1 1 d . . .
O1 O 0.1576(4) 0.1055(3) 0.1984(3) 0.0327(11) Uani 1 1 d . . .
O2 O 0.1820(5) 0.1632(3) 0.3367(3) 0.0428(13) Uani 1 1 d . . .
O3 O 0.4153(5) 0.0963(3) 0.2025(3) 0.0417(13) Uani 1 1 d . . .
O4 O 0.4329(5) 0.1469(3) 0.3414(3) 0.0523(15) Uani 1 1 d . . .
O5 O 0.2288(4) 0.3398(3) 0.4099(3) 0.0349(11) Uani 1 1 d . . .
O6 O 0.2165(4) 0.4178(3) 0.3188(3) 0.0395(12) Uani 1 1 d . . .
O7 O 0.4787(4) 0.3251(3) 0.4103(3) 0.0410(12) Uani 1 1 d . . .
O8 O 0.4708(4) 0.4174(3) 0.3336(3) 0.0424(12) Uani 1 1 d . . .
O9 O 0.4493(5) 0.3450(3) 0.1537(3) 0.0562(16) Uani 1 1 d . . .
O10 O 0.4244(4) 0.2052(3) 0.0965(3) 0.0372(12) Uani 1 1 d . . .
O11 O 0.2004(6) 0.3525(3) 0.1439(3) 0.0572(16) Uani 1 1 d . . .
O12 O 0.1684(4) 0.2138(3) 0.0898(3) 0.0352(11) Uani 1 1 d . . .
O13 O 0.3204(4) 0.2605(2) 0.2528(2) 0.0227(9) Uani 1 1 d . . .
N1 N 0.2639(4) 0.0553(3) 0.0475(3) 0.0226(11) Uani 1 1 d . . .
N2 N 0.3383(5) 0.2272(3) 0.4874(3) 0.0312(13) Uani 1 1 d . . .
N3 N 0.3468(6) 0.4987(3) 0.2234(3) 0.0381(15) Uani 1 1 d . . .
C1 C 0.1585(6) 0.0324(4) 0.0007(4) 0.0263(14) Uani 1 1 d . . .
H1 H 0.0952 0.0667 0.0146 0.032 Uiso 1 1 calc R . .
C2 C 0.1354(6) -0.0378(4) -0.0663(4) 0.0273(14) Uani 1 1 d . . .
H2 H 0.0582 -0.0509 -0.0972 0.033 Uiso 1 1 calc R . .
C3 C 0.2260(6) -0.0897(4) -0.0886(4) 0.0282(15) Uani 1 1 d . . .
C4 C 0.3354(6) -0.0669(4) -0.0411(4) 0.0318(16) Uani 1 1 d . . .
H4 H 0.3998 -0.1003 -0.0543 0.038 Uiso 1 1 calc R . .
C5 C 0.3522(6) 0.0042(4) 0.0259(4) 0.0283(14) Uani 1 1 d . . .
H5 H 0.4284 0.0181 0.0582 0.034 Uiso 1 1 calc R . .
C6 C 0.2052(7) -0.1650(4) -0.1616(5) 0.046(2) Uani 1 1 d . . .
C7 C 0.0957(7) -0.2120(6) -0.1826(6) 0.067(3) Uani 1 1 d . . .
H7 H 0.0326 -0.1946 -0.1509 0.081 Uiso 1 1 calc R . .
C8 C 0.0771(8) -0.2837(7) -0.2489(7) 0.099(5) Uani 1 1 d . . .
H8 H 0.0026 -0.3163 -0.2616 0.119 Uiso 1 1 calc R . .
C9 C 0.1683(10) -0.3074(7) -0.2965(8) 0.119(6) Uani 1 1 d . . .
H9 H 0.1548 -0.3546 -0.3441 0.143 Uiso 1 1 calc R . .
C10 C 0.2767(10) -0.2637(9) -0.2755(9) 0.149(8) Uani 1 1 d . . .
H10 H 0.3399 -0.2817 -0.3067 0.178 Uiso 1 1 calc R . .
C11 C 0.2947(8) -0.1923(6) -0.2080(6) 0.077(3) Uani 1 1 d . . .
H11 H 0.3708 -0.1618 -0.1937 0.092 Uiso 1 1 calc R . .
C12 C 0.3080(8) 0.1525(5) 0.5003(5) 0.053(2) Uani 1 1 d . . .
H12 H 0.2909 0.1049 0.4533 0.063 Uiso 1 1 calc R . .
C13 C 0.3003(10) 0.1415(5) 0.5785(5) 0.065(3) Uani 1 1 d . . .
H13 H 0.2793 0.0870 0.5842 0.078 Uiso 1 1 calc R . .
C14 C 0.3225(7) 0.2085(5) 0.6486(4) 0.0457(19) Uani 1 1 d . . .
C15 C 0.3579(8) 0.2851(5) 0.6364(5) 0.049(2) Uani 1 1 d . . .
H15 H 0.3785 0.3325 0.6833 0.059 Uiso 1 1 calc R . .
C16 C 0.3637(7) 0.2936(5) 0.5566(4) 0.0421(18) Uani 1 1 d . . .
H16 H 0.3862 0.3475 0.5499 0.050 Uiso 1 1 calc R . .
C17 C 0.3103(9) 0.1988(5) 0.7331(5) 0.058(2) Uani 1 1 d . . .
C18 C 0.2649(10) 0.1277(6) 0.7472(6) 0.070(3) Uani 1 1 d . . .
H18 H 0.2384 0.0814 0.7002 0.084 Uiso 1 1 calc R . .
C19 C 0.2542(10) 0.1179(7) 0.8262(6) 0.073(3) Uani 1 1 d . . .
H19 H 0.2246 0.0653 0.8326 0.087 Uiso 1 1 calc R . .
C20 C 0.2860(13) 0.1832(9) 0.8932(7) 0.106(5) Uani 1 1 d . . .
H20 H 0.2687 0.1815 0.9471 0.127 Uiso 1 1 calc R . .
C21 C 0.341(2) 0.2484(12) 0.8815(8) 0.210(13) Uani 1 1 d . . .
H21 H 0.3721 0.2925 0.9293 0.252 Uiso 1 1 calc R . .
C22 C 0.357(2) 0.2583(11) 0.8026(7) 0.181(10) Uani 1 1 d . . .
H22 H 0.4012 0.3071 0.7982 0.217 Uiso 1 1 calc R . .
C23 C 0.3423(7) 0.5651(4) 0.2886(4) 0.0380(17) Uani 1 1 d . . .
H23 H 0.3515 0.5574 0.3433 0.046 Uiso 1 1 calc R . .
C24 C 0.3246(7) 0.6449(4) 0.2794(4) 0.0408(18) Uani 1 1 d . . .
H24 H 0.3170 0.6900 0.3267 0.049 Uiso 1 1 calc R . .
C25 C 0.3182(8) 0.6581(4) 0.2005(5) 0.046(2) Uani 1 1 d . . .
C26 C 0.3318(10) 0.5903(5) 0.1343(5) 0.070(3) Uani 1 1 d . . .
H26 H 0.3344 0.5977 0.0800 0.084 Uiso 1 1 calc R . .
C27 C 0.3414(11) 0.5122(5) 0.1477(5) 0.071(3) Uani 1 1 d . . .
H27 H 0.3444 0.4655 0.1009 0.086 Uiso 1 1 calc R . .
C28 C 0.2954(9) 0.7435(5) 0.1884(5) 0.055(2) Uani 1 1 d . . .
C29 C 0.3324(11) 0.8157(6) 0.2501(7) 0.083(3) Uani 1 1 d . . .
H29 H 0.3774 0.8136 0.3009 0.099 Uiso 1 1 calc R . .
C30 C 0.3019(12) 0.8934(6) 0.2364(9) 0.095(4) Uani 1 1 d . . .
H30 H 0.3282 0.9440 0.2785 0.114 Uiso 1 1 calc R . .
C31 C 0.2368(13) 0.8978(6) 0.1658(8) 0.092(4) Uani 1 1 d . . .
H31 H 0.2080 0.9495 0.1611 0.110 Uiso 1 1 calc R . .
C32 C 0.2142(9) 0.8318(6) 0.1053(7) 0.072(3) Uani 1 1 d . . .
H32 H 0.1780 0.8365 0.0527 0.086 Uiso 1 1 calc R . .
C33 C 0.2416(9) 0.7511(6) 0.1141(6) 0.064(3) Uani 1 1 d . . .
H33 H 0.2223 0.7026 0.0681 0.077 Uiso 1 1 calc R . .
C34 C 0.1317(6) 0.1124(4) 0.2706(4) 0.0348(16) Uani 1 1 d . . .
C35 C 0.0275(9) 0.0579(6) 0.2808(5) 0.066(3) Uani 1 1 d . . .
H35A H -0.0461 0.0842 0.2704 0.098 Uiso 1 1 calc R . .
H35B H 0.0361 0.0516 0.3379 0.098 Uiso 1 1 calc R . .
H35C H 0.0244 0.0024 0.2408 0.098 Uiso 1 1 calc R . .
C36 C 0.4581(8) 0.0976(5) 0.2746(5) 0.053(2) Uani 1 1 d . . .
C37 C 0.5503(12) 0.0372(8) 0.2851(6) 0.102(5) Uani 1 1 d . . .
H37A H 0.5315 -0.0156 0.2411 0.154 Uiso 1 1 calc R . .
H37B H 0.5502 0.0260 0.3400 0.154 Uiso 1 1 calc R . .
H37C H 0.6289 0.0622 0.2812 0.154 Uiso 1 1 calc R . .
C38 C 0.1897(6) 0.3992(4) 0.3826(4) 0.0316(15) Uani 1 1 d . . .
C39 C 0.1027(6) 0.4512(4) 0.4313(5) 0.0408(18) Uani 1 1 d . . .
H39A H 0.0227 0.4372 0.4001 0.061 Uiso 1 1 calc R . .
H39B H 0.1259 0.5112 0.4398 0.061 Uiso 1 1 calc R . .
H39C H 0.1030 0.4391 0.4858 0.061 Uiso 1 1 calc R . .
C40 C 0.5169(6) 0.3903(4) 0.3917(4) 0.0330(16) Uani 1 1 d . . .
C41 C 0.6265(7) 0.4380(5) 0.4448(5) 0.048(2) Uani 1 1 d . . .
H41A H 0.6638 0.4740 0.4147 0.072 Uiso 1 1 calc R . .
H41B H 0.6823 0.3983 0.4571 0.072 Uiso 1 1 calc R . .
H41C H 0.6049 0.4731 0.4972 0.072 Uiso 1 1 calc R . .
C42 C 0.4740(8) 0.2757(4) 0.1046(5) 0.053(2) Uani 1 1 d . . .
C43 C 0.5710(11) 0.2830(6) 0.0521(7) 0.100(5) Uani 1 1 d . . .
H43A H 0.6485 0.2829 0.0845 0.149 Uiso 1 1 calc R . .
H43B H 0.5674 0.3356 0.0354 0.149 Uiso 1 1 calc R . .
H43C H 0.5606 0.2352 0.0020 0.149 Uiso 1 1 calc R . .
C44 C 0.1480(8) 0.2872(4) 0.0908(5) 0.049(2) Uani 1 1 d . . .
C45 C 0.0531(14) 0.3012(6) 0.0259(9) 0.133(7) Uani 1 1 d . . .
H45A H 0.0539 0.2582 -0.0270 0.199 Uiso 1 1 calc R . .
H45B H 0.0688 0.3572 0.0176 0.199 Uiso 1 1 calc R . .
H45C H -0.0249 0.2971 0.0451 0.199 Uiso 1 1 calc R . .
N4 N 0.1597(9) 0.6798(6) 0.4521(7) 0.101(3) Uani 1 1 d D . .
C46 C -0.0285(9) 0.7531(8) 0.4987(8) 0.093(4) Uani 1 1 d D . .
H46A H -0.0348 0.7559 0.5574 0.080 Uiso 1 1 calc R . .
H46B H -0.0997 0.7217 0.4635 0.080 Uiso 1 1 calc R . .
H46C H -0.0217 0.8103 0.4919 0.080 Uiso 1 1 calc R . .
C47 C 0.0771(10) 0.7104(6) 0.4739(7) 0.081(3) Uani 1 1 d D . .
N5 N -0.165(2) 0.4821(15) 0.0702(11) 0.265(14) Uani 1 1 d D . .
C48 C 0.0324(12) 0.5197(9) 0.1749(15) 0.236(15) Uani 1 1 d D . .
H48A H 0.0839 0.5653 0.1662 0.080 Uiso 1 1 calc R . .
H48B H 0.0772 0.4702 0.1729 0.080 Uiso 1 1 calc R . .
H48C H 0.0044 0.5381 0.2297 0.080 Uiso 1 1 calc R . .
C49 C -0.0697(16) 0.4980(11) 0.1094(11) 0.129(6) Uani 1 1 d D . .
N6 N 0.860(2) 0.5588(14) 0.3245(14) 0.231(9) Uiso 1 1 d D . .
C50 C 0.6720(17) 0.4840(13) 0.2210(12) 0.175(8) Uiso 1 1 d D . .
H50A H 0.5980 0.4899 0.2463 0.080 Uiso 1 1 calc R . .
H50B H 0.6807 0.4242 0.1966 0.080 Uiso 1 1 calc R . .
H50C H 0.6697 0.5136 0.1771 0.080 Uiso 1 1 calc R . .
C51 C 0.775(2) 0.5207(19) 0.2863(17) 0.247(13) Uiso 1 1 d D . .
N7 N 0.055(3) 0.8734(18) 0.3701(19) 0.334(16) Uiso 1 1 d D . .
C52 C -0.015(2) 0.7374(15) 0.2481(15) 0.234(11) Uiso 1 1 d D . .
H52A H -0.0756 0.7099 0.2720 0.080 Uiso 1 1 calc R . .
H52B H 0.0492 0.7006 0.2359 0.080 Uiso 1 1 calc R . .
H52C H -0.0511 0.7486 0.1963 0.080 Uiso 1 1 calc R . .
C53 C 0.032(2) 0.8160(16) 0.3072(16) 0.199(9) Uiso 1 1 d D . .
N8 N 0.557(2) 0.0379(15) 0.5363(17) 0.101(10) Uiso 0.383(18) 1 d PD . 1
C54 C 0.651(3) 0.1659(16) 0.495(2) 0.077(11) Uiso 0.383(18) 1 d PD . 1
H54A H 0.7063 0.1488 0.4539 0.116 Uiso 0.383(18) 1 calc PR . 1
H54B H 0.6925 0.2068 0.5449 0.116 Uiso 0.383(18) 1 calc PR . 1
H54C H 0.5850 0.1917 0.4706 0.116 Uiso 0.383(18) 1 calc PR . 1
C55 C 0.604(2) 0.0915(14) 0.5182(14) 0.054(7) Uiso 0.383(18) 1 d PD . 1
N8 N 0.807(3) 0.073(3) 0.465(3) 0.32(3) Uiso 0.617(18) 1 d PD . 2
C54 C 0.621(2) 0.1510(18) 0.5081(18) 0.102(8) Uiso 0.617(18) 1 d PD . 2
H54D H 0.6198 0.1916 0.4744 0.152 Uiso 0.617(18) 1 calc PR . 2
H54E H 0.6206 0.1808 0.5670 0.152 Uiso 0.617(18) 1 calc PR . 2
H54F H 0.5506 0.1106 0.4889 0.152 Uiso 0.617(18) 1 calc PR . 2
C55 C 0.729(3) 0.106(2) 0.499(2) 0.164(13) Uiso 0.617(18) 1 d PD . 2
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
O13 Ni1 O3 95.01(18) . . ?
O13 Ni1 O12 96.13(17) . . ?
O3 Ni1 O12 168.82(17) . . ?
O13 Ni1 O10 94.70(16) . . ?
O3 Ni1 O10 87.7(2) . . ?
O12 Ni1 O10 90.5(2) . . ?
O13 Ni1 O1 95.40(16) . . ?
O3 Ni1 O1 91.3(2) . . ?
O12 Ni1 O1 88.59(19) . . ?
O10 Ni1 O1 169.90(16) . . ?
O13 Ni1 N1 179.7(2) . . ?
O3 Ni1 N1 84.69(18) . . ?
O12 Ni1 N1 84.18(18) . . ?
O10 Ni1 N1 85.20(17) . . ?
O1 Ni1 N1 84.69(17) . . ?
O13 Fe1 O4 97.18(18) . . ?
O13 Fe1 O2 95.38(18) . . ?
O4 Fe1 O2 90.1(2) . . ?
O13 Fe1 O5 96.80(17) . . ?
O4 Fe1 O5 166.01(19) . . ?
O2 Fe1 O5 88.7(2) . . ?
O13 Fe1 O7 96.30(18) . . ?
O4 Fe1 O7 89.5(2) . . ?
O2 Fe1 O7 168.28(18) . . ?
O5 Fe1 O7 88.9(2) . . ?
O13 Fe1 N2 179.11(19) . . ?
O4 Fe1 N2 83.5(2) . . ?
O2 Fe1 N2 84.10(19) . . ?
O5 Fe1 N2 82.47(19) . . ?
O7 Fe1 N2 84.21(19) . . ?
O13 Fe2 O11 97.39(19) . . ?
O13 Fe2 O9 95.58(18) . . ?
O11 Fe2 O9 88.8(3) . . ?
O13 Fe2 O6 96.07(17) . . ?
O11 Fe2 O6 88.2(2) . . ?
O9 Fe2 O6 168.25(19) . . ?
O13 Fe2 O8 96.67(19) . . ?
O11 Fe2 O8 165.90(19) . . ?
O9 Fe2 O8 90.9(2) . . ?
O6 Fe2 O8 89.2(2) . . ?
O13 Fe2 N3 179.17(19) . . ?
O11 Fe2 N3 82.5(2) . . ?
O9 Fe2 N3 85.2(2) . . ?
O6 Fe2 N3 83.11(18) . . ?
O8 Fe2 N3 83.4(2) . . ?
C34 O1 Ni1 131.1(4) . . ?
C34 O2 Fe1 132.4(4) . . ?
C36 O3 Ni1 132.9(4) . . ?
C36 O4 Fe1 131.7(5) . . ?
C38 O5 Fe1 132.1(4) . . ?
C38 O6 Fe2 131.1(4) . . ?
C40 O7 Fe1 130.4(5) . . ?
C40 O8 Fe2 132.7(4) . . ?
C42 O9 Fe2 132.0(4) . . ?
C42 O10 Ni1 131.8(4) . . ?
C44 O11 Fe2 133.1(5) . . ?
C44 O12 Ni1 132.7(5) . . ?
Fe2 O13 Fe1 120.0(2) . . ?
Fe2 O13 Ni1 120.0(2) . . ?
Fe1 O13 Ni1 119.92(19) . . ?
C1 N1 C5 116.2(5) . . ?
C1 N1 Ni1 122.6(4) . . ?
C5 N1 Ni1 121.1(4) . . ?
C12 N2 C16 116.5(6) . . ?
C12 N2 Fe1 121.9(5) . . ?
C16 N2 Fe1 121.3(4) . . ?
C27 N3 C23 117.6(6) . . ?
C27 N3 Fe2 121.2(4) . . ?
C23 N3 Fe2 120.4(4) . . ?
N1 C1 C2 124.2(5) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 119.5(6) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 117.0(5) . . ?
C4 C3 C6 121.8(6) . . ?
C2 C3 C6 121.2(6) . . ?
C3 C4 C5 120.4(6) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 122.6(6) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C11 C6 C7 118.0(7) . . ?
C11 C6 C3 121.1(7) . . ?
C7 C6 C3 120.8(6) . . ?
C8 C7 C6 121.1(7) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 119.2(9) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 120.5(8) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.7(9) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C6 C11 C10 121.5(9) . . ?
C6 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
N2 C12 C13 123.1(7) . . ?
N2 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C14 C13 C12 120.8(8) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 116.7(7) . . ?
C13 C14 C17 121.7(7) . . ?
C15 C14 C17 121.7(7) . . ?
C14 C15 C16 120.7(7) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
N2 C16 C15 122.1(7) . . ?
N2 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C18 C17 C22 114.4(9) . . ?
C18 C17 C14 123.7(8) . . ?
C22 C17 C14 121.4(8) . . ?
C17 C18 C19 124.1(10) . . ?
C17 C18 H18 118.0 . . ?
C19 C18 H18 118.0 . . ?
C20 C19 C18 119.2(10) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C21 C20 C19 117.2(11) . . ?
C21 C20 H20 121.4 . . ?
C19 C20 H20 121.4 . . ?
C20 C21 C22 124.0(13) . . ?
C20 C21 H21 118.0 . . ?
C22 C21 H21 118.0 . . ?
C17 C22 C21 120.0(12) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N3 C23 C24 122.5(6) . . ?
N3 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C25 C24 C23 119.3(6) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 117.7(7) . . ?
C26 C25 C28 122.0(7) . . ?
C24 C25 C28 120.3(6) . . ?
C27 C26 C25 119.5(8) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N3 C27 C26 123.2(7) . . ?
N3 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C33 C28 C29 118.0(8) . . ?
C33 C28 C25 120.6(7) . . ?
C29 C28 C25 121.4(8) . . ?
C28 C29 C30 118.4(12) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
C31 C30 C29 121.8(11) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C32 C31 C30 119.2(10) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 121.8(11) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C28 C33 C32 119.8(10) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
O1 C34 O2 126.4(6) . . ?
O1 C34 C35 118.1(6) . . ?
O2 C34 C35 115.4(6) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 O4 125.6(7) . . ?
O3 C36 C37 118.1(7) . . ?
O4 C36 C37 116.2(7) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O6 C38 O5 125.4(6) . . ?
O6 C38 C39 117.7(6) . . ?
O5 C38 C39 116.9(6) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O8 C40 O7 125.4(7) . . ?
O8 C40 C41 118.3(6) . . ?
O7 C40 C41 116.3(7) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O10 C42 O9 126.0(6) . . ?
O10 C42 C43 118.0(6) . . ?
O9 C42 C43 116.0(6) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O12 C44 O11 124.6(7) . . ?
O12 C44 C45 118.5(7) . . ?
O11 C44 C45 117.0(7) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N4 C47 C46 176.7(12) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C49 C48 166(2) . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N6 C51 C50 165(3) . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C53 C52 163(3) . . ?
C55 N8 N8 123(3) . 2_656 ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N8 C55 C54 173(3) . . ?
C55 C54 H54D 109.5 . . ?
C55 C54 H54E 109.5 . . ?
H54D C54 H54E 109.5 . . ?
C55 C54 H54F 109.5 . . ?
H54D C54 H54F 109.5 . . ?
H54E C54 H54F 109.5 . . ?
N8 C55 C54 158(4) . . ?
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
Ni1 O13 1.926(4) . ?
Ni1 O3 2.036(5) . ?
Ni1 O12 2.038(5) . ?
Ni1 O10 2.060(4) . ?
Ni1 O1 2.064(4) . ?
Ni1 N1 2.184(5) . ?
Fe1 O13 1.885(4) . ?
Fe1 O4 2.024(5) . ?
Fe1 O2 2.033(5) . ?
Fe1 O5 2.042(4) . ?
Fe1 O7 2.043(5) . ?
Fe1 N2 2.192(5) . ?
Fe2 O13 1.878(4) . ?
Fe2 O11 2.015(6) . ?
Fe2 O9 2.023(5) . ?
Fe2 O6 2.034(4) . ?
Fe2 O8 2.057(5) . ?
Fe2 N3 2.208(5) . ?
O1 C34 1.250(7) . ?
O2 C34 1.256(8) . ?
O3 C36 1.241(9) . ?
O4 C36 1.270(8) . ?
O5 C38 1.265(8) . ?
O6 C38 1.247(8) . ?
O7 C40 1.265(8) . ?
O8 C40 1.245(9) . ?
O9 C42 1.286(8) . ?
O10 C42 1.233(8) . ?
O11 C44 1.273(9) . ?
O12 C44 1.242(8) . ?
N1 C1 1.332(8) . ?
N1 C5 1.363(7) . ?
N2 C12 1.340(9) . ?
N2 C16 1.363(9) . ?
N3 C27 1.335(10) . ?
N3 C23 1.337(8) . ?
C1 C2 1.376(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.394(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(9) . ?
C3 C6 1.485(8) . ?
C4 C5 1.384(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.371(10) . ?
C6 C7 1.390(11) . ?
C7 C8 1.382(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.356(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(12) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.375(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(10) . ?
C14 C17 1.482(10) . ?
C15 C16 1.384(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.343(11) . ?
C17 C22 1.346(14) . ?
C18 C19 1.388(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.337(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.283(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(15) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.387(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(11) . ?
C25 C28 1.507(10) . ?
C26 C27 1.371(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.359(13) . ?
C28 C29 1.367(12) . ?
C29 C30 1.414(15) . ?
C29 H29 0.9500 . ?
C30 C31 1.340(17) . ?
C30 H30 0.9500 . ?
C31 C32 1.271(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.424(11) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.500(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.508(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.510(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.498(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.502(10) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.511(13) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
N4 C47 1.139(10) . ?
C46 C47 1.468(11) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N5 C49 1.181(14) . ?
C48 C49 1.463(15) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N6 C51 1.157(16) . ?
C50 C51 1.487(16) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
N7 C53 1.211(16) . ?
C52 C53 1.445(15) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N8 C55 1.132(15) . ?
N8 N8 1.85(5) 2_656 ?
C54 C55 1.473(16) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N8 C55 1.184(17) . ?
C54 C55 1.470(17) . ?
C54 H54D 0.9800 . ?
C54 H54E 0.9800 . ?
C54 H54F 0.9800 . ?
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
O13 Ni1 O1 C34 -22.5(6) . . . . ?
O3 Ni1 O1 C34 72.7(6) . . . . ?
O12 Ni1 O1 C34 -118.5(6) . . . . ?
O10 Ni1 O1 C34 156.9(10) . . . . ?
N1 Ni1 O1 C34 157.2(6) . . . . ?
O13 Fe1 O2 C34 27.4(7) . . . . ?
O4 Fe1 O2 C34 -69.9(7) . . . . ?
O5 Fe1 O2 C34 124.1(7) . . . . ?
O7 Fe1 O2 C34 -157.7(9) . . . . ?
N2 Fe1 O2 C34 -153.4(7) . . . . ?
O13 Ni1 O3 C36 24.5(8) . . . . ?
O12 Ni1 O3 C36 -160.6(10) . . . . ?
O10 Ni1 O3 C36 119.0(8) . . . . ?
O1 Ni1 O3 C36 -71.1(8) . . . . ?
N1 Ni1 O3 C36 -155.6(8) . . . . ?
O13 Fe1 O4 C36 -15.9(8) . . . . ?
O2 Fe1 O4 C36 79.5(8) . . . . ?
O5 Fe1 O4 C36 164.4(8) . . . . ?
O7 Fe1 O4 C36 -112.2(8) . . . . ?
N2 Fe1 O4 C36 163.6(8) . . . . ?
O13 Fe1 O5 C38 -11.0(6) . . . . ?
O4 Fe1 O5 C38 168.7(8) . . . . ?
O2 Fe1 O5 C38 -106.3(6) . . . . ?
O7 Fe1 O5 C38 85.2(6) . . . . ?
N2 Fe1 O5 C38 169.5(6) . . . . ?
O13 Fe2 O6 C38 29.8(6) . . . . ?
O11 Fe2 O6 C38 127.0(6) . . . . ?
O9 Fe2 O6 C38 -157.6(10) . . . . ?
O8 Fe2 O6 C38 -66.8(6) . . . . ?
N3 Fe2 O6 C38 -150.3(6) . . . . ?
O13 Fe1 O7 C40 29.2(5) . . . . ?
O4 Fe1 O7 C40 126.4(5) . . . . ?
O2 Fe1 O7 C40 -145.7(10) . . . . ?
O5 Fe1 O7 C40 -67.5(5) . . . . ?
N2 Fe1 O7 C40 -150.0(5) . . . . ?
O13 Fe2 O8 C40 -11.8(6) . . . . ?
O11 Fe2 O8 C40 163.7(8) . . . . ?
O9 Fe2 O8 C40 -107.6(6) . . . . ?
O6 Fe2 O8 C40 84.2(6) . . . . ?
N3 Fe2 O8 C40 167.3(6) . . . . ?
O13 Fe2 O9 C42 21.0(8) . . . . ?
O11 Fe2 O9 C42 -76.3(8) . . . . ?
O6 Fe2 O9 C42 -151.5(10) . . . . ?
O8 Fe2 O9 C42 117.8(8) . . . . ?
N3 Fe2 O9 C42 -158.8(8) . . . . ?
O13 Ni1 O10 C42 -20.7(8) . . . . ?
O3 Ni1 O10 C42 -115.6(8) . . . . ?
O12 Ni1 O10 C42 75.4(8) . . . . ?
O1 Ni1 O10 C42 160.0(10) . . . . ?
N1 Ni1 O10 C42 159.6(8) . . . . ?
O13 Fe2 O11 C44 -20.5(8) . . . . ?
O9 Fe2 O11 C44 75.0(8) . . . . ?
O6 Fe2 O11 C44 -116.4(8) . . . . ?
O8 Fe2 O11 C44 164.0(8) . . . . ?
N3 Fe2 O11 C44 160.3(8) . . . . ?
O13 Ni1 O12 C44 25.5(7) . . . . ?
O3 Ni1 O12 C44 -149.5(10) . . . . ?
O10 Ni1 O12 C44 -69.3(7) . . . . ?
O1 Ni1 O12 C44 120.8(7) . . . . ?
N1 Ni1 O12 C44 -154.4(7) . . . . ?
O11 Fe2 O13 Fe1 -136.8(3) . . . . ?
O9 Fe2 O13 Fe1 133.7(3) . . . . ?
O6 Fe2 O13 Fe1 -47.8(3) . . . . ?
O8 Fe2 O13 Fe1 42.1(3) . . . . ?
N3 Fe2 O13 Fe1 -55(16) . . . . ?
O11 Fe2 O13 Ni1 41.8(3) . . . . ?
O9 Fe2 O13 Ni1 -47.7(3) . . . . ?
O6 Fe2 O13 Ni1 130.8(2) . . . . ?
O8 Fe2 O13 Ni1 -139.3(2) . . . . ?
N3 Fe2 O13 Ni1 124(16) . . . . ?
O4 Fe1 O13 Fe2 -138.1(3) . . . . ?
O2 Fe1 O13 Fe2 131.1(3) . . . . ?
O5 Fe1 O13 Fe2 41.8(3) . . . . ?
O7 Fe1 O13 Fe2 -47.8(3) . . . . ?
N2 Fe1 O13 Fe2 77(12) . . . . ?
O4 Fe1 O13 Ni1 43.3(3) . . . . ?
O2 Fe1 O13 Ni1 -47.5(3) . . . . ?
O5 Fe1 O13 Ni1 -136.8(2) . . . . ?
O7 Fe1 O13 Ni1 133.6(2) . . . . ?
N2 Fe1 O13 Ni1 -102(12) . . . . ?
O3 Ni1 O13 Fe2 135.7(3) . . . . ?
O12 Ni1 O13 Fe2 -43.3(3) . . . . ?
O10 Ni1 O13 Fe2 47.7(3) . . . . ?
O1 Ni1 O13 Fe2 -132.4(2) . . . . ?
N1 Ni1 O13 Fe2 120(35) . . . . ?
O3 Ni1 O13 Fe1 -45.7(3) . . . . ?
O12 Ni1 O13 Fe1 135.3(2) . . . . ?
O10 Ni1 O13 Fe1 -133.7(2) . . . . ?
O1 Ni1 O13 Fe1 46.1(3) . . . . ?
N1 Ni1 O13 Fe1 -61(35) . . . . ?
O13 Ni1 N1 C1 164(100) . . . . ?
O3 Ni1 N1 C1 148.4(5) . . . . ?
O12 Ni1 N1 C1 -32.6(4) . . . . ?
O10 Ni1 N1 C1 -123.5(5) . . . . ?
O1 Ni1 N1 C1 56.5(4) . . . . ?
O13 Ni1 N1 C5 -13(35) . . . . ?
O3 Ni1 N1 C5 -28.5(5) . . . . ?
O12 Ni1 N1 C5 150.6(5) . . . . ?
O10 Ni1 N1 C5 59.6(4) . . . . ?
O1 Ni1 N1 C5 -120.3(5) . . . . ?
O13 Fe1 N2 C12 91(12) . . . . ?
O4 Fe1 N2 C12 -53.9(6) . . . . ?
O2 Fe1 N2 C12 36.8(6) . . . . ?
O5 Fe1 N2 C12 126.3(6) . . . . ?
O7 Fe1 N2 C12 -144.1(6) . . . . ?
O13 Fe1 N2 C16 -82(12) . . . . ?
O4 Fe1 N2 C16 132.5(6) . . . . ?
O2 Fe1 N2 C16 -136.7(6) . . . . ?
O5 Fe1 N2 C16 -47.3(5) . . . . ?
O7 Fe1 N2 C16 42.4(5) . . . . ?
O13 Fe2 N3 C27 -126(16) . . . . ?
O11 Fe2 N3 C27 -44.0(7) . . . . ?
O9 Fe2 N3 C27 45.4(7) . . . . ?
O6 Fe2 N3 C27 -133.1(8) . . . . ?
O8 Fe2 N3 C27 136.9(8) . . . . ?
O13 Fe2 N3 C23 44(16) . . . . ?
O11 Fe2 N3 C23 125.7(6) . . . . ?
O9 Fe2 N3 C23 -144.9(6) . . . . ?
O6 Fe2 N3 C23 36.6(6) . . . . ?
O8 Fe2 N3 C23 -53.4(6) . . . . ?
C5 N1 C1 C2 -0.3(8) . . . . ?
Ni1 N1 C1 C2 -177.3(5) . . . . ?
N1 C1 C2 C3 -0.1(9) . . . . ?
C1 C2 C3 C4 0.0(9) . . . . ?
C1 C2 C3 C6 -178.7(6) . . . . ?
C2 C3 C4 C5 0.4(9) . . . . ?
C6 C3 C4 C5 179.2(6) . . . . ?
C1 N1 C5 C4 0.8(9) . . . . ?
Ni1 N1 C5 C4 177.8(5) . . . . ?
C3 C4 C5 N1 -0.9(10) . . . . ?
C4 C3 C6 C11 -30.1(12) . . . . ?
C2 C3 C6 C11 148.6(9) . . . . ?
C4 C3 C6 C7 147.1(8) . . . . ?
C2 C3 C6 C7 -34.2(12) . . . . ?
C11 C6 C7 C8 -0.6(16) . . . . ?
C3 C6 C7 C8 -177.9(10) . . . . ?
C6 C7 C8 C9 -2(2) . . . . ?
C7 C8 C9 C10 4(2) . . . . ?
C8 C9 C10 C11 -3(3) . . . . ?
C7 C6 C11 C10 1.5(18) . . . . ?
C3 C6 C11 C10 178.8(12) . . . . ?
C9 C10 C11 C6 0(2) . . . . ?
C16 N2 C12 C13 0.9(13) . . . . ?
Fe1 N2 C12 C13 -172.9(7) . . . . ?
N2 C12 C13 C14 0.8(16) . . . . ?
C12 C13 C14 C15 -3.0(15) . . . . ?
C12 C13 C14 C17 177.6(9) . . . . ?
C13 C14 C15 C16 3.5(13) . . . . ?
C17 C14 C15 C16 -177.2(8) . . . . ?
C12 N2 C16 C15 -0.4(11) . . . . ?
Fe1 N2 C16 C15 173.5(6) . . . . ?
C14 C15 C16 N2 -1.8(13) . . . . ?
C13 C14 C17 C18 -7.6(15) . . . . ?
C15 C14 C17 C18 173.1(10) . . . . ?
C13 C14 C17 C22 164.7(15) . . . . ?
C15 C14 C17 C22 -14.7(19) . . . . ?
C22 C17 C18 C19 6.6(18) . . . . ?
C14 C17 C18 C19 179.4(10) . . . . ?
C17 C18 C19 C20 2.9(18) . . . . ?
C18 C19 C20 C21 -10(2) . . . . ?
C19 C20 C21 C22 7(4) . . . . ?
C18 C17 C22 C21 -9(3) . . . . ?
C14 C17 C22 C21 178.0(19) . . . . ?
C20 C21 C22 C17 3(4) . . . . ?
C27 N3 C23 C24 4.3(12) . . . . ?
Fe2 N3 C23 C24 -165.8(6) . . . . ?
N3 C23 C24 C25 -3.8(12) . . . . ?
C23 C24 C25 C26 -1.0(13) . . . . ?
C23 C24 C25 C28 178.2(8) . . . . ?
C24 C25 C26 C27 5.1(15) . . . . ?
C28 C25 C26 C27 -174.1(10) . . . . ?
C23 N3 C27 C26 0.1(16) . . . . ?
Fe2 N3 C27 C26 170.1(9) . . . . ?
C25 C26 C27 N3 -4.9(18) . . . . ?
C26 C25 C28 C33 26.4(14) . . . . ?
C24 C25 C28 C33 -152.7(9) . . . . ?
C26 C25 C28 C29 -150.8(10) . . . . ?
C24 C25 C28 C29 30.0(14) . . . . ?
C33 C28 C29 C30 6.4(16) . . . . ?
C25 C28 C29 C30 -176.3(10) . . . . ?
C28 C29 C30 C31 1.1(18) . . . . ?
C29 C30 C31 C32 -9(2) . . . . ?
C30 C31 C32 C33 8.9(18) . . . . ?
C29 C28 C33 C32 -6.5(14) . . . . ?
C25 C28 C33 C32 176.2(8) . . . . ?
C31 C32 C33 C28 -1.2(16) . . . . ?
Ni1 O1 C34 O2 4.4(11) . . . . ?
Ni1 O1 C34 C35 -178.3(6) . . . . ?
Fe1 O2 C34 O1 -7.1(12) . . . . ?
Fe1 O2 C34 C35 175.4(6) . . . . ?
Ni1 O3 C36 O4 -0.4(15) . . . . ?
Ni1 O3 C36 C37 -178.9(8) . . . . ?
Fe1 O4 C36 O3 -5.3(15) . . . . ?
Fe1 O4 C36 C37 173.3(8) . . . . ?
Fe2 O6 C38 O5 -3.8(11) . . . . ?
Fe2 O6 C38 C39 176.7(5) . . . . ?
Fe1 O5 C38 O6 -7.7(11) . . . . ?
Fe1 O5 C38 C39 171.9(4) . . . . ?
Fe2 O8 C40 O7 -7.0(10) . . . . ?
Fe2 O8 C40 C41 173.2(4) . . . . ?
Fe1 O7 C40 O8 -3.7(10) . . . . ?
Fe1 O7 C40 C41 176.1(4) . . . . ?
Ni1 O10 C42 O9 -3.3(15) . . . . ?
Ni1 O10 C42 C43 177.7(8) . . . . ?
Fe2 O9 C42 O10 3.5(15) . . . . ?
Fe2 O9 C42 C43 -177.4(8) . . . . ?
Ni1 O12 C44 O11 -6.9(14) . . . . ?
Ni1 O12 C44 C45 174.3(9) . . . . ?
Fe2 O11 C44 O12 3.5(14) . . . . ?
Fe2 O11 C44 C45 -177.7(9) . . . . ?
N8 N8 C55 C54 71(25) 2_656 . . . ?
