#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:11:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179956 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/51/7025129.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_7025129
loop_
_publ_author_name
'Alborés, Pablo'
'Rentschler, Eva'
_publ_section_title
;
 Rational design of covalently bridged [FeIII2MIIO] clusters
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              5005
_journal_paper_doi               10.1039/b925214b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C72 H124 Fe4 N6 Ni2 O28'
_chemical_formula_weight         1862.59
_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                108.7492(12)
_cell_angle_beta                 105.7623(12)
_cell_angle_gamma                106.8220(12)
_cell_formula_units_Z            1
_cell_length_a                   11.7753(4)
_cell_length_b                   13.5794(4)
_cell_length_c                   17.9814(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2385.95(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35739
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.6961
_exptl_absorpt_correction_T_min  0.5217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         10801
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0371
_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)+(0.0402P)²+3.2510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                8606
_reflns_number_total             10801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925214b.txt
_cod_data_source_block           pa_419_0m
_cod_original_cell_volume        2385.93(20)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025129
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
Fe2 Fe 0.11587(3) 0.18130(3) 0.16482(2) 0.01990(9) Uani 1 1 d . . .
Ni1 Ni 0.26379(3) 0.39336(3) 0.354250(18) 0.02160(8) Uani 1 1 d . . .
Fe1 Fe 0.24865(3) 0.43193(3) 0.17848(2) 0.02105(9) Uani 1 1 d . . .
O1 O -0.02295(16) 0.19776(15) 0.07810(11) 0.0240(4) Uani 1 1 d . . .
O2 O 0.34157(17) 0.34446(15) 0.11862(11) 0.0261(4) Uani 1 1 d . . .
O3 O -0.00065(17) 0.16617(15) 0.22783(10) 0.0254(4) Uani 1 1 d . . .
O4 O 0.33742(18) 0.56308(16) 0.14202(11) 0.0287(4) Uani 1 1 d . . .
O5 O 0.24900(18) 0.54391(15) 0.36659(11) 0.0279(4) Uani 1 1 d . . .
O6 O 0.21211(16) 0.16466(15) 0.08390(10) 0.0246(4) Uani 1 1 d . . .
O7 O 0.07978(17) 0.33154(15) 0.34544(11) 0.0269(4) Uani 1 1 d . . .
O8 O 0.16785(18) 0.52883(16) 0.23331(11) 0.0284(4) Uani 1 1 d . . .
O9 O 0.28244(18) 0.25264(15) 0.36535(11) 0.0293(4) Uani 1 1 d . . .
O10 O 0.43272(17) 0.55999(15) 0.26301(11) 0.0284(4) Uani 1 1 d . . .
O11 O 0.09244(16) 0.35506(15) 0.07062(10) 0.0246(4) Uani 1 1 d . . .
N1 N 0.4683(2) 0.45080(18) 0.38807(12) 0.0232(4) Uani 1 1 d . . .
O12 O 0.00177(19) 0.00383(16) 0.08446(13) 0.0266(4) Uani 1 1 d . . .
O13 O 0.22383(18) 0.12299(16) 0.23205(11) 0.0286(4) Uani 1 1 d . . .
C1 C 0.6675(3) 0.4719(2) 0.37362(16) 0.0285(6) Uani 1 1 d . . .
H1 H 0.7139 0.4619 0.3381 0.034 Uiso 1 1 calc R . .
O14 O 0.22035(16) 0.33458(14) 0.22927(10) 0.0219(3) Uani 1 1 d . . .
C2 C 0.3361(3) 0.0938(3) 0.35001(19) 0.0429(7) Uani 1 1 d D . .
N2 N 0.3355(2) 0.46713(17) 0.48818(12) 0.0230(4) Uani 1 1 d . . .
C3 C 0.4145(3) 0.1985(2) 0.06959(19) 0.0348(6) Uani 1 1 d . . .
C4 C 0.4338(3) 0.6074(2) 0.21262(16) 0.0271(5) Uani 1 1 d . . .
C5 C -0.0129(2) 0.2729(2) 0.05072(14) 0.0228(5) Uani 1 1 d . . .
C6 C 0.5349(3) 0.4382(2) 0.33862(16) 0.0262(5) Uani 1 1 d . . .
H6 H 0.4899 0.4052 0.2781 0.031 Uiso 1 1 calc R . .
C7 C 0.1201(3) 0.6468(2) 0.34159(17) 0.0333(6) Uani 1 1 d . . .
C8 C -0.1369(3) 0.2714(2) -0.00668(17) 0.0281(5) Uani 1 1 d . . .
C9 C 0.5369(2) 0.49574(19) 0.47242(14) 0.0198(5) Uani 1 1 d . . .
C10 C 0.2752(3) 0.1618(2) 0.31321(16) 0.0279(5) Uani 1 1 d . B .
N3 N 0.1092(3) 0.1728(3) 0.8673(2) 0.0546(7) Uani 1 1 d . . .
C11 C -0.2498(3) 0.1562(3) -0.0431(2) 0.0424(7) Uani 1 1 d . . .
H11A H -0.3281 0.1570 -0.0796 0.064 Uiso 1 1 calc R . .
H11B H -0.2643 0.1410 0.0040 0.064 Uiso 1 1 calc R . .
H11C H -0.2300 0.0963 -0.0773 0.064 Uiso 1 1 calc R . .
C12 C 0.5492(3) 0.7174(3) 0.23988(19) 0.0376(7) Uani 1 1 d . . .
C13 C -0.0046(2) 0.2329(2) 0.29404(15) 0.0233(5) Uani 1 1 d . A .
C14 C -0.1215(3) 0.1860(3) 0.3147(2) 0.0423(7) Uani 1 1 d D . .
C15 C -0.1613(3) 0.3659(3) 0.0519(2) 0.0431(7) Uani 1 1 d . . .
H15A H -0.0875 0.4394 0.0748 0.065 Uiso 1 1 calc R . .
H15B H -0.1716 0.3494 0.0995 0.065 Uiso 1 1 calc R . .
H15C H -0.2402 0.3694 0.0191 0.065 Uiso 1 1 calc R . .
C16 C 0.2697(3) 0.4796(2) 0.53815(16) 0.0288(6) Uani 1 1 d . . .
H16 H 0.1784 0.4546 0.5125 0.035 Uiso 1 1 calc R . .
C17 C 0.1670(3) 0.2689(3) 0.8992(2) 0.0399(7) Uani 1 1 d . . .
C18 C 0.2392(3) 0.3917(3) 0.9409(2) 0.0443(7) Uani 1 1 d . . .
H18A H 0.2130 0.4251 0.9868 0.066 Uiso 1 1 calc R . .
H18B H 0.2213 0.4225 0.8988 0.066 Uiso 1 1 calc R . .
H18C H 0.3321 0.4105 0.9654 0.066 Uiso 1 1 calc R . .
C19 C 0.3142(2) 0.2393(2) 0.09154(15) 0.0247(5) Uani 1 1 d . . .
C20 C 0.3489(3) 0.0976(3) -0.0197(2) 0.0438(8) Uani 1 1 d . . .
H20A H 0.2780 0.0363 -0.0213 0.066 Uiso 1 1 calc R . .
H20B H 0.4125 0.0694 -0.0322 0.066 Uiso 1 1 calc R . .
H20C H 0.3143 0.1227 -0.0628 0.066 Uiso 1 1 calc R . .
C21 C 0.1851(3) 0.5667(2) 0.31191(16) 0.0268(5) Uani 1 1 d . . .
C22 C -0.1156(3) 0.3009(3) -0.0785(2) 0.0443(8) Uani 1 1 d . . .
H22A H -0.0425 0.3755 -0.0535 0.066 Uiso 1 1 calc R . .
H22B H -0.1939 0.3037 -0.1129 0.066 Uiso 1 1 calc R . .
H22C H -0.0967 0.2424 -0.1152 0.066 Uiso 1 1 calc R . .
C24 C 0.2225(4) 0.7546(3) 0.4212(2) 0.0587(10) Uani 1 1 d . . .
H24A H 0.2614 0.7334 0.4657 0.088 Uiso 1 1 calc R . .
H24B H 0.1817 0.8046 0.4425 0.088 Uiso 1 1 calc R . .
H24C H 0.2899 0.7948 0.4062 0.088 Uiso 1 1 calc R . .
C25 C 0.5250(4) 0.2949(3) 0.0732(3) 0.0626(11) Uani 1 1 d . . .
H25A H 0.5875 0.2666 0.0588 0.094 Uiso 1 1 calc R . .
H25B H 0.5683 0.3577 0.1311 0.094 Uiso 1 1 calc R . .
H25C H 0.4903 0.3225 0.0319 0.094 Uiso 1 1 calc R . .
C26 C 0.0593(4) 0.6783(3) 0.2720(2) 0.0599(11) Uani 1 1 d . . .
H26A H 0.1265 0.7185 0.2569 0.090 Uiso 1 1 calc R . .
H26B H 0.0180 0.7281 0.2929 0.090 Uiso 1 1 calc R . .
H26C H -0.0059 0.6088 0.2213 0.090 Uiso 1 1 calc R . .
C27 C 0.4669(3) 0.1578(3) 0.1369(2) 0.0512(9) Uani 1 1 d . . .
H27A H 0.3953 0.0960 0.1342 0.077 Uiso 1 1 calc R . .
H27B H 0.5078 0.2216 0.1943 0.077 Uiso 1 1 calc R . .
H27C H 0.5310 0.1299 0.1251 0.077 Uiso 1 1 calc R . .
C29 C 0.5468(4) 0.7436(4) 0.1637(3) 0.0692(12) Uani 1 1 d . . .
H29A H 0.6219 0.8144 0.1822 0.104 Uiso 1 1 calc R . .
H29B H 0.4670 0.7526 0.1403 0.104 Uiso 1 1 calc R . .
H29C H 0.5498 0.6806 0.1195 0.104 Uiso 1 1 calc R . .
C31 C 0.0160(5) 0.5836(4) 0.3654(3) 0.0727(13) Uani 1 1 d . . .
H31A H 0.0560 0.5636 0.4105 0.109 Uiso 1 1 calc R . .
H31B H -0.0490 0.5138 0.3147 0.109 Uiso 1 1 calc R . .
H31C H -0.0258 0.6328 0.3863 0.109 Uiso 1 1 calc R . .
C32 C 0.6733(4) 0.7026(5) 0.2749(4) 0.0952(19) Uani 1 1 d . . .
H32A H 0.7485 0.7730 0.2927 0.143 Uiso 1 1 calc R . .
H32B H 0.6750 0.6393 0.2302 0.143 Uiso 1 1 calc R . .
H32C H 0.6762 0.6861 0.3244 0.143 Uiso 1 1 calc R . .
C33 C 0.5408(6) 0.8099(3) 0.3091(4) 0.107(2) Uani 1 1 d . . .
H33A H 0.6139 0.8827 0.3288 0.161 Uiso 1 1 calc R . .
H33B H 0.5436 0.7905 0.3573 0.161 Uiso 1 1 calc R . .
H33C H 0.4593 0.8167 0.2861 0.161 Uiso 1 1 calc R . .
C23A C -0.0715(7) 0.1485(6) 0.3863(4) 0.0835(19) Uani 0.753(4) 1 d PD A 1
H23A H 0.0010 0.2143 0.4362 0.125 Uiso 0.753(4) 1 calc PR A 1
H23B H -0.0425 0.0886 0.3644 0.125 Uiso 0.753(4) 1 calc PR A 1
H23C H -0.1418 0.1190 0.4032 0.125 Uiso 0.753(4) 1 calc PR A 1
C28A C -0.2319(4) 0.0822(4) 0.2405(3) 0.0610(15) Uani 0.753(4) 1 d PD A 1
H28A H -0.2004 0.0246 0.2179 0.091 Uiso 0.753(4) 1 calc PR A 1
H28B H -0.2691 0.1032 0.1953 0.091 Uiso 0.753(4) 1 calc PR A 1
H28C H -0.2985 0.0510 0.2596 0.091 Uiso 0.753(4) 1 calc PR A 1
C30A C -0.1653(6) 0.2785(5) 0.3527(5) 0.071(2) Uani 0.753(4) 1 d PD A 1
H30A H -0.0908 0.3447 0.4010 0.106 Uiso 0.753(4) 1 calc PR A 1
H30B H -0.2313 0.2487 0.3726 0.106 Uiso 0.753(4) 1 calc PR A 1
H30C H -0.2018 0.3016 0.3087 0.106 Uiso 0.753(4) 1 calc PR A 1
C23B C -0.136(2) 0.0666(14) 0.3093(13) 0.0835(19) Uani 0.247(4) 1 d PD A 2
H23D H -0.1432 0.0183 0.2528 0.125 Uiso 0.247(4) 1 calc PR A 2
H23E H -0.2136 0.0315 0.3177 0.125 Uiso 0.247(4) 1 calc PR A 2
H23F H -0.0594 0.0746 0.3539 0.125 Uiso 0.247(4) 1 calc PR A 2
C28B C -0.2323(12) 0.1743(14) 0.2399(9) 0.0610(15) Uani 0.247(4) 1 d PD A 2
H28D H -0.2409 0.1178 0.1861 0.091 Uiso 0.247(4) 1 calc PR A 2
H28E H -0.2141 0.2483 0.2378 0.091 Uiso 0.247(4) 1 calc PR A 2
H28F H -0.3133 0.1494 0.2478 0.091 Uiso 0.247(4) 1 calc PR A 2
C30B C -0.1060(19) 0.2706(14) 0.3976(12) 0.071(2) Uani 0.247(4) 1 d PD A 2
H30D H -0.0965 0.3431 0.3945 0.106 Uiso 0.247(4) 1 calc PR A 2
H30E H -0.0287 0.2826 0.4438 0.106 Uiso 0.247(4) 1 calc PR A 2
H30F H -0.1826 0.2419 0.4093 0.106 Uiso 0.247(4) 1 calc PR A 2
C34A C 0.2705(9) -0.0305(4) 0.2911(4) 0.108(3) Uani 0.800(6) 1 d PD B 1
H34A H 0.2674 -0.0417 0.2338 0.162 Uiso 0.800(6) 1 calc PR B 1
H34B H 0.1821 -0.0614 0.2877 0.162 Uiso 0.800(6) 1 calc PR B 1
H34C H 0.3188 -0.0702 0.3130 0.162 Uiso 0.800(6) 1 calc PR B 1
C35A C 0.4742(7) 0.1288(8) 0.3485(7) 0.123(3) Uani 0.800(6) 1 d PD B 1
H35A H 0.4659 0.1109 0.2894 0.185 Uiso 0.800(6) 1 calc PR B 1
H35B H 0.5177 0.0864 0.3706 0.185 Uiso 0.800(6) 1 calc PR B 1
H35C H 0.5252 0.2109 0.3844 0.185 Uiso 0.800(6) 1 calc PR B 1
C36A C 0.3564(11) 0.1260(7) 0.4408(4) 0.130(4) Uani 0.800(6) 1 d PD B 1
H36A H 0.3952 0.2094 0.4724 0.195 Uiso 0.800(6) 1 calc PR B 1
H36B H 0.4146 0.0955 0.4659 0.195 Uiso 0.800(6) 1 calc PR B 1
H36C H 0.2730 0.0944 0.4443 0.195 Uiso 0.800(6) 1 calc PR B 1
C34B C 0.235(2) 0.0426(18) 0.3824(16) 0.108(3) Uani 0.200(6) 1 d PD B 2
H34D H 0.1558 -0.0171 0.3333 0.162 Uiso 0.200(6) 1 calc PR B 2
H34E H 0.2143 0.1030 0.4153 0.162 Uiso 0.200(6) 1 calc PR B 2
H34F H 0.2703 0.0096 0.4192 0.162 Uiso 0.200(6) 1 calc PR B 2
C35B C 0.366(4) 0.014(3) 0.2850(17) 0.123(3) Uani 0.200(6) 1 d PD B 2
H35D H 0.2898 -0.0300 0.2306 0.185 Uiso 0.200(6) 1 calc PR B 2
H35E H 0.3904 -0.0378 0.3065 0.185 Uiso 0.200(6) 1 calc PR B 2
H35F H 0.4385 0.0592 0.2759 0.185 Uiso 0.200(6) 1 calc PR B 2
C36B C 0.457(2) 0.170(2) 0.4251(13) 0.130(4) Uani 0.200(6) 1 d PD B 2
H36D H 0.4943 0.1244 0.4477 0.195 Uiso 0.200(6) 1 calc PR B 2
H36E H 0.4392 0.2201 0.4693 0.195 Uiso 0.200(6) 1 calc PR B 2
H36F H 0.5177 0.2160 0.4091 0.195 Uiso 0.200(6) 1 calc PR B 2
H12A H -0.018(4) -0.037(3) 0.104(2) 0.046(11) Uiso 1 1 d . . .
H12B H -0.064(4) -0.022(3) 0.039(3) 0.049(10) Uiso 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
O14 Fe2 O3 98.27(7) . .
O14 Fe2 O13 97.51(7) . .
O3 Fe2 O13 90.33(7) . .
O14 Fe2 O1 96.89(7) . .
O3 Fe2 O1 87.79(7) . .
O13 Fe2 O1 165.60(7) . .
O14 Fe2 O6 92.67(7) . .
O3 Fe2 O6 169.01(7) . .
O13 Fe2 O6 89.29(7) . .
O1 Fe2 O6 89.85(7) . .
O14 Fe2 O12 176.03(7) . .
O3 Fe2 O12 85.69(7) . .
O13 Fe2 O12 82.76(8) . .
O1 Fe2 O12 82.86(8) . .
O6 Fe2 O12 83.37(7) . .
O14 Ni1 O7 96.90(7) . .
O14 Ni1 O5 94.53(7) . .
O7 Ni1 O5 87.89(7) . .
O14 Ni1 O9 96.14(7) . .
O7 Ni1 O9 89.51(8) . .
O5 Ni1 O9 169.24(7) . .
O14 Ni1 N2 172.15(8) . .
O7 Ni1 N2 90.88(7) . .
O5 Ni1 N2 84.71(8) . .
O9 Ni1 N2 84.90(8) . .
O14 Ni1 N1 93.71(7) . .
O7 Ni1 N1 167.16(7) . .
O5 Ni1 N1 98.48(8) . .
O9 Ni1 N1 82.17(8) . .
N2 Ni1 N1 78.70(8) . .
O14 Fe1 O11 103.08(7) . .
O14 Fe1 O8 96.26(7) . .
O11 Fe1 O8 89.71(7) . .
O14 Fe1 O2 89.26(7) . .
O11 Fe1 O2 90.70(7) . .
O8 Fe1 O2 174.22(7) . .
O14 Fe1 O10 103.57(7) . .
O11 Fe1 O10 153.21(7) . .
O8 Fe1 O10 90.05(8) . .
O2 Fe1 O10 86.99(7) . .
O14 Fe1 O4 164.14(7) . .
O11 Fe1 O4 91.78(7) . .
O8 Fe1 O4 89.23(7) . .
O2 Fe1 O4 84.99(7) . .
O10 Fe1 O4 61.44(7) . .
O14 Fe1 C4 134.24(8) . .
O11 Fe1 C4 122.39(8) . .
O8 Fe1 C4 89.39(8) . .
O2 Fe1 C4 85.52(8) . .
O10 Fe1 C4 30.83(8) . .
O4 Fe1 C4 30.61(7) . .
C5 O1 Fe2 129.95(16) . .
C19 O2 Fe1 127.10(16) . .
C13 O3 Fe2 134.74(16) . .
C4 O4 Fe1 87.94(15) . .
C21 O5 Ni1 129.58(16) . .
C19 O6 Fe2 127.48(15) . .
C13 O7 Ni1 124.54(16) . .
C21 O8 Fe1 125.79(17) . .
C10 O9 Ni1 132.99(17) . .
C4 O10 Fe1 91.73(15) . .
C5 O11 Fe1 127.52(15) . .
C9 N1 C6 116.2(2) . .
C9 N1 Ni1 112.87(15) . .
C6 N1 Ni1 130.55(17) . .
C10 O13 Fe2 126.49(17) . .
C16 C1 C6 117.9(2) 2_666 .
Fe1 O14 Fe2 121.19(8) . .
Fe1 O14 Ni1 121.34(9) . .
Fe2 O14 Ni1 115.84(8) . .
C36B C2 C36A 52.9(11) . .
C36B C2 C34A 136.3(10) . .
C36A C2 C34A 116.7(5) . .
C36B C2 C35B 107.8(17) . .
C36A C2 C35B 136.2(11) . .
C34A C2 C35B 45.8(14) . .
C36B C2 C10 110.8(10) . .
C36A C2 C10 112.2(3) . .
C34A C2 C10 111.6(3) . .
C35B C2 C10 111.5(10) . .
C36B C2 C34B 107.0(14) . .
C36A C2 C34B 54.3(9) . .
C34A C2 C34B 75.0(10) . .
C35B C2 C34B 119.3(17) . .
C10 C2 C34B 100.2(8) . .
C36B C2 C35A 55.4(12) . .
C36A C2 C35A 106.4(6) . .
C34A C2 C35A 102.9(6) . .
C35B C2 C35A 58.4(15) . .
C10 C2 C35A 105.8(3) . .
C34B C2 C35A 152.6(9) . .
C9 N2 C16 116.9(2) 2_666 .
C9 N2 Ni1 114.63(15) 2_666 .
C16 N2 Ni1 128.47(17) . .
C25 C3 C19 111.1(2) . .
C25 C3 C20 110.2(3) . .
C19 C3 C20 109.8(2) . .
C25 C3 C27 110.0(3) . .
C19 C3 C27 106.4(2) . .
C20 C3 C27 109.1(3) . .
O4 C4 O10 118.9(2) . .
O4 C4 C12 121.9(2) . .
O10 C4 C12 119.2(2) . .
O4 C4 Fe1 61.45(13) . .
O10 C4 Fe1 57.44(13) . .
C12 C4 Fe1 176.17(19) . .
O1 C5 O11 125.0(2) . .
O1 C5 C8 118.5(2) . .
O11 C5 C8 116.3(2) . .
N1 C6 C1 121.5(2) . .
C26 C7 C31 109.9(3) . .
C26 C7 C24 110.0(3) . .
C31 C7 C24 109.3(3) . .
C26 C7 C21 111.9(2) . .
C31 C7 C21 107.1(2) . .
C24 C7 C21 108.5(3) . .
C11 C8 C22 111.0(2) . .
C11 C8 C15 110.7(2) . .
C22 C8 C15 108.8(3) . .
C11 C8 C5 110.7(2) . .
C22 C8 C5 110.2(2) . .
C15 C8 C5 105.2(2) . .
N2 C9 N1 126.5(2) 2_666 .
N2 C9 C9 116.9(3) 2_666 2_666
N1 C9 C9 116.7(3) . 2_666
O9 C10 O13 125.3(2) . .
O9 C10 C2 117.3(2) . .
O13 C10 C2 117.4(2) . .
C33 C12 C29 111.9(4) . .
C33 C12 C4 106.7(3) . .
C29 C12 C4 110.4(3) . .
C33 C12 C32 110.4(4) . .
C29 C12 C32 108.7(3) . .
C4 C12 C32 108.7(3) . .
O7 C13 O3 126.0(2) . .
O7 C13 C14 117.4(2) . .
O3 C13 C14 116.5(2) . .
C30B C14 C28A 135.2(7) . .
C30B C14 C30A 37.6(8) . .
C28A C14 C30A 111.7(4) . .
C30B C14 C28B 111.1(11) . .
C28A C14 C28B 49.0(6) . .
C30A C14 C28B 74.1(7) . .
C30B C14 C13 109.7(7) . .
C28A C14 C13 113.5(3) . .
C30A C14 C13 111.7(3) . .
C28B C14 C13 101.5(6) . .
C30B C14 C23B 116.0(11) . .
C28A C14 C23B 61.2(9) . .
C30A C14 C23B 139.1(7) . .
C28B C14 C23B 110.2(10) . .
C13 C14 C23B 107.3(7) . .
C30B C14 C23A 71.4(9) . .
C28A C14 C23A 107.0(4) . .
C30A C14 C23A 106.8(4) . .
C28B C14 C23A 150.0(6) . .
C13 C14 C23A 105.6(3) . .
C23B C14 C23A 49.2(8) . .
N2 C16 C1 121.0(2) . 2_666
N3 C17 C18 178.8(4) . .
O2 C19 O6 125.1(2) . .
O2 C19 C3 117.6(2) . .
O6 C19 C3 117.2(2) . .
O5 C21 O8 125.6(2) . .
O5 C21 C7 117.5(2) . .
O8 C21 C7 116.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe2 O14 1.8389(17) .
Fe2 O3 2.0098(17) .
Fe2 O13 2.0168(18) .
Fe2 O1 2.0504(17) .
Fe2 O6 2.0701(16) .
Fe2 O12 2.1292(19) .
Ni1 O14 1.9838(15) .
Ni1 O7 2.0249(18) .
Ni1 O5 2.0480(18) .
Ni1 O9 2.0504(19) .
Ni1 N2 2.091(2) .
Ni1 N1 2.142(2) .
Fe1 O14 1.8382(17) .
Fe1 O11 1.9707(17) .
Fe1 O8 2.0024(18) .
Fe1 O2 2.0824(17) .
Fe1 O10 2.0884(18) .
Fe1 O4 2.1770(18) .
Fe1 C4 2.477(3) .
O1 C5 1.258(3) .
O2 C19 1.258(3) .
O3 C13 1.266(3) .
O4 C4 1.262(3) .
O5 C21 1.247(3) .
O6 C19 1.268(3) .
O7 C13 1.253(3) .
O8 C21 1.273(3) .
O9 C10 1.249(3) .
O10 C4 1.270(3) .
O11 C5 1.270(3) .
N1 C9 1.334(3) .
N1 C6 1.339(3) .
O13 C10 1.271(3) .
C1 C16 1.381(3) 2_666
C1 C6 1.382(4) .
C2 C36B 1.455(18) .
C2 C36A 1.477(6) .
C2 C34A 1.490(6) .
C2 C35B 1.515(19) .
C2 C10 1.524(4) .
C2 C34B 1.551(18) .
C2 C35A 1.566(8) .
N2 C9 1.329(3) 2_666
N2 C16 1.340(3) .
C3 C25 1.525(4) .
C3 C19 1.533(4) .
C3 C20 1.533(4) .
C3 C27 1.540(5) .
C4 C12 1.520(4) .
C5 C8 1.533(3) .
C7 C26 1.515(4) .
C7 C31 1.529(5) .
C7 C24 1.529(4) .
C7 C21 1.545(4) .
C8 C11 1.520(4) .
C8 C22 1.531(4) .
C8 C15 1.532(4) .
C9 N2 1.329(3) 2_666
C9 C9 1.485(4) 2_666
N3 C17 1.134(4) .
C12 C33 1.507(5) .
C12 C29 1.516(5) .
C12 C32 1.524(5) .
C13 C14 1.536(4) .
C14 C30B 1.486(14) .
C14 C28A 1.498(5) .
C14 C30A 1.525(5) .
C14 C28B 1.525(14) .
C14 C23B 1.548(15) .
C14 C23A 1.565(7) .
C16 C1 1.381(3) 2_666
C17 C18 1.447(5) .
