#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/66/4336684.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_4336684
loop_
_publ_author_name
'Susanta Hazra'
'Sagarika Bhattacharya'
'Mukesh Kumar Singh'
'Luca Carrella'
'Eva Rentschler'
'Thomas Weyhermueller'
'Gopalan Rajaraman'
'Sasankasekhar Mohanta'
_publ_section_title
;
 Syntheses, Structures, Magnetic Properties, and Density Functional Theory
 Magneto-Structural Correlations of Bis(μ-phenoxo) and
 Bis(μ-phenoxo)-μ-acetate/Bis(μ-phenoxo)-bis(μ-acetate) Dinuclear
 FeIIINiII Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12881
_journal_page_last               12892
_journal_paper_doi               10.1021/ic400345w
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C32 H40 Cl Fe N4 Ni O11.7'
_chemical_formula_weight         817.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 117.610(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7203(7)
_cell_length_b                   16.0018(9)
_cell_length_c                   22.9976(11)
_cell_measurement_temperature    296(2)
_cell_volume                     3821.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47133
_diffrn_reflns_theta_full        25.82
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  0.8094
_exptl_absorpt_correction_T_min  0.7804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             1698
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7367
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0585P)²+3.7453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                5128
_reflns_number_total             7367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400345w_si_002_2.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C32 H40 Cl Fe N4 Ni O11.70'
_cod_database_code               4336684
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Ni1 Ni 0.75430(5) 0.77756(3) 0.57138(2) 0.05585(16) Uani 1 1 d . . .
Fe1 Fe 0.78816(4) 0.73310(3) 0.45843(2) 0.04401(15) Uani 1 1 d . A .
O1 O 0.7106(2) 0.67666(14) 0.50952(11) 0.0482(5) Uani 1 1 d . A .
O2 O 0.8473(2) 0.82803(14) 0.52261(10) 0.0457(5) Uani 1 1 d . A .
O3 O 0.5899(2) 0.83021(15) 0.49886(11) 0.0537(6) Uani 1 1 d . A .
O5 O 0.6168(2) 0.79590(15) 0.41152(11) 0.0503(6) Uani 1 1 d . . .
O4 O 0.9250(6) 0.7283(4) 0.6409(3) 0.0662(13) Uani 0.60 1 d PU A 1
O6 O 0.9573(7) 0.6732(5) 0.5008(3) 0.0600(13) Uani 0.60 1 d PU A 1
O7 O 1.0204(9) 0.6145(7) 0.5939(5) 0.155(3) Uani 0.60 1 d PU A 1
C31 C 1.0253(8) 0.6263(5) 0.5409(4) 0.0774(17) Uani 0.60 1 d PU A 1
C32 C 1.1304(9) 0.5825(7) 0.5353(5) 0.111(3) Uani 0.60 1 d PU A 1
H32A H 1.1751 0.5471 0.5729 0.166 Uiso 0.60 1 calc PR A 1
H32B H 1.1892 0.6227 0.5333 0.166 Uiso 0.60 1 calc PR A 1
H32C H 1.0952 0.5491 0.4962 0.166 Uiso 0.60 1 calc PR A 1
O4' O 0.9314(9) 0.7027(6) 0.6163(4) 0.0662(13) Uani 0.40 1 d PU A 2
O6' O 0.9477(12) 0.6726(9) 0.5246(5) 0.0600(13) Uani 0.40 1 d PU A 2
C31' C 0.9869(13) 0.6738(9) 0.5883(6) 0.0774(17) Uani 0.40 1 d PU A 2
C32' C 1.1148(15) 0.6271(11) 0.6279(8) 0.111(3) Uani 0.40 1 d PU A 2
H32D H 1.1470 0.6078 0.5987 0.166 Uiso 0.40 1 calc PR A 2
H32E H 1.1008 0.5802 0.6498 0.166 Uiso 0.40 1 calc PR A 2
H32F H 1.1765 0.6642 0.6598 0.166 Uiso 0.40 1 calc PR A 2
N1 N 0.6535(3) 0.7223(2) 0.61258(15) 0.0596(8) Uani 1 1 d . A .
N2 N 0.7942(3) 0.8822(2) 0.62536(14) 0.0618(9) Uani 1 1 d . A .
N3 N 0.8615(3) 0.7969(2) 0.40586(13) 0.0500(7) Uani 1 1 d . . .
N4 N 0.7149(3) 0.6390(2) 0.39011(14) 0.0544(7) Uani 1 1 d . . .
C1 C 0.5949(3) 0.6414(2) 0.48239(17) 0.0487(8) Uani 1 1 d . . .
C2 C 0.5458(3) 0.6026(2) 0.42017(17) 0.0522(8) Uani 1 1 d . A .
C3 C 0.4270(4) 0.5630(2) 0.39417(19) 0.0605(10) Uani 1 1 d . . .
H3 H 0.3974 0.5363 0.3538 0.073 Uiso 1 1 calc R A .
C4 C 0.3505(4) 0.5612(3) 0.4252(2) 0.0634(10) Uani 1 1 d . A .
C5 C 0.4010(4) 0.5978(3) 0.4861(2) 0.0640(10) Uani 1 1 d . . .
H5 H 0.3533 0.5954 0.5090 0.077 Uiso 1 1 calc R A .
C6 C 0.5207(4) 0.6387(2) 0.51574(18) 0.0547(9) Uani 1 1 d . A .
C7 C 0.6163(4) 0.5979(2) 0.38208(18) 0.0565(9) Uani 1 1 d . A .
H7 H 0.5850 0.5600 0.3475 0.068 Uiso 1 1 calc R . .
C8 C 0.2206(4) 0.5182(3) 0.3954(2) 0.0833(13) Uani 1 1 d . . .
H8A H 0.2049 0.4958 0.4297 0.125 Uiso 1 1 calc R A .
H8B H 0.2201 0.4737 0.3673 0.125 Uiso 1 1 calc R . .
H8C H 0.1545 0.5579 0.3703 0.125 Uiso 1 1 calc R . .
C9 C 0.5619(4) 0.6724(3) 0.5814(2) 0.0629(10) Uani 1 1 d . . .
H9 H 0.5152 0.6551 0.6027 0.076 Uiso 1 1 calc R A .
C10 C 0.6828(5) 0.7443(3) 0.6800(2) 0.0788(13) Uani 1 1 d . . .
H10A H 0.7659 0.7208 0.7097 0.095 Uiso 1 1 calc R A .
H10B H 0.6189 0.7187 0.6899 0.095 Uiso 1 1 calc R . .
C11 C 0.6857(5) 0.8377(3) 0.6927(2) 0.0756(13) Uani 1 1 d . A .
C12 C 0.5614(5) 0.8792(4) 0.6460(3) 0.0973(16) Uani 1 1 d . . .
H12A H 0.5492 0.8736 0.6019 0.146 Uiso 1 1 calc R A .
H12B H 0.5647 0.9373 0.6569 0.146 Uiso 1 1 calc R . .
H12C H 0.4911 0.8530 0.6495 0.146 Uiso 1 1 calc R . .
C13 C 0.7064(6) 0.8485(4) 0.7635(2) 0.111(2) Uani 1 1 d . . .
H13A H 0.7079 0.9069 0.7732 0.167 Uiso 1 1 calc R A .
H13B H 0.7868 0.8234 0.7934 0.167 Uiso 1 1 calc R . .
H13C H 0.6374 0.8218 0.7678 0.167 Uiso 1 1 calc R . .
C14 C 0.8001(5) 0.8806(3) 0.69074(19) 0.0818(14) Uani 1 1 d . . .
H14A H 0.8053 0.9376 0.7061 0.098 Uiso 1 1 calc R A .
H14B H 0.8784 0.8521 0.7209 0.098 Uiso 1 1 calc R . .
C15 C 0.8107(4) 0.9525(3) 0.60474(19) 0.0610(10) Uani 1 1 d . . .
H15 H 0.8197 0.9983 0.6314 0.073 Uiso 1 1 calc R A .
C16 C 0.8174(3) 0.9697(2) 0.54361(17) 0.0522(9) Uani 1 1 d . A .
C17 C 0.8104(4) 1.0531(2) 0.5257(2) 0.0609(10) Uani 1 1 d . . .
H17 H 0.8001 1.0931 0.5522 0.073 Uiso 1 1 calc R A .
C18 C 0.8182(4) 1.0796(2) 0.47014(19) 0.0606(10) Uani 1 1 d . A .
C19 C 0.8360(4) 1.0184(2) 0.43336(18) 0.0585(10) Uani 1 1 d . . .
H19 H 0.8430 1.0344 0.3963 0.070 Uiso 1 1 calc R A .
C20 C 0.8440(3) 0.9336(2) 0.44842(16) 0.0498(8) Uani 1 1 d . A .
C21 C 0.8343(3) 0.9082(2) 0.50506(16) 0.0466(8) Uani 1 1 d . . .
C22 C 0.8107(5) 1.1709(3) 0.4528(2) 0.0825(13) Uani 1 1 d . . .
H22A H 0.8775 1.1842 0.4412 0.124 Uiso 1 1 calc R A .
H22B H 0.8214 1.2040 0.4898 0.124 Uiso 1 1 calc R . .
H22C H 0.7283 1.1826 0.4162 0.124 Uiso 1 1 calc R . .
C23 C 0.8698(3) 0.8765(3) 0.40686(16) 0.0543(9) Uani 1 1 d . A .
H23 H 0.8951 0.9005 0.3778 0.065 Uiso 1 1 calc R . .
C24 C 0.9019(4) 0.7516(3) 0.36298(19) 0.0622(10) Uani 1 1 d . A .
H24A H 0.9781 0.7190 0.3901 0.075 Uiso 1 1 calc R . .
H24B H 0.9255 0.7919 0.3389 0.075 Uiso 1 1 calc R . .
C25 C 0.7992(4) 0.6931(3) 0.31393(18) 0.0619(10) Uani 1 1 d . . .
C26 C 0.6762(4) 0.7405(3) 0.2727(2) 0.0830(14) Uani 1 1 d . A .
H26A H 0.6408 0.7607 0.3002 0.124 Uiso 1 1 calc R . .
H26B H 0.6154 0.7040 0.2398 0.124 Uiso 1 1 calc R . .
H26C H 0.6945 0.7869 0.2519 0.124 Uiso 1 1 calc R . .
C27 C 0.8559(5) 0.6573(3) 0.2704(2) 0.0892(15) Uani 1 1 d . A .
H27A H 0.7957 0.6187 0.2393 0.134 Uiso 1 1 calc R . .
H27B H 0.9351 0.6288 0.2974 0.134 Uiso 1 1 calc R . .
H27C H 0.8720 0.7021 0.2474 0.134 Uiso 1 1 calc R . .
C28 C 0.7749(4) 0.6190(3) 0.3482(2) 0.0693(11) Uani 1 1 d . A .
H28A H 0.7201 0.5795 0.3150 0.083 Uiso 1 1 calc R . .
H28B H 0.8564 0.5914 0.3748 0.083 Uiso 1 1 calc R . .
C29 C 0.5560(3) 0.8293(2) 0.43845(17) 0.0518(8) Uani 1 1 d D A .
C30' C 0.4398(11) 0.8821(7) 0.3955(12) 0.080(4) Uani 0.60 1 d PD A 2
H30A H 0.4220 0.8768 0.3505 0.120 Uiso 0.60 1 calc PR A 2
H30B H 0.4571 0.9396 0.4087 0.120 Uiso 0.60 1 calc PR A 2
H30C H 0.3666 0.8634 0.4001 0.120 Uiso 0.60 1 calc PR A 2
C30 C 0.4183(17) 0.8528(14) 0.3919(19) 0.080(4) Uani 0.40 1 d PD A 1
H30D H 0.4038 0.8470 0.3474 0.120 Uiso 0.40 1 calc PR A 1
H30E H 0.4031 0.9097 0.3996 0.120 Uiso 0.40 1 calc PR A 1
H30F H 0.3606 0.8167 0.3990 0.120 Uiso 0.40 1 calc PR A 1
Cl1 Cl 0.5000 0.59752(10) 0.7500 0.0692(4) Uani 1 2 d S . .
O10 O 0.4188(4) 0.5485(3) 0.7654(2) 0.1269(15) Uani 1 1 d . . .
O11 O 0.4252(4) 0.6469(4) 0.6979(3) 0.176(2) Uani 1 1 d . . .
Cl2 Cl 1.0000 1.10359(10) 0.7500 0.0709(4) Uani 1 2 d S . .
O8 O 0.9063(3) 1.1537(3) 0.70113(18) 0.1107(12) Uani 1 1 d . . .
O9 O 0.9439(4) 1.0525(2) 0.78012(19) 0.1098(12) Uani 1 1 d . . .
O13W O 0.0000 0.6425(5) 0.7500 0.159(3) Uiso 1 2 d S . .
O14W O 0.1531(8) 0.5586(5) 0.7180(4) 0.132(2) Uani 0.60 1 d P . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Ni1 N1 95.37(13) . .
N2 Ni1 O1 175.21(11) . .
N1 Ni1 O1 88.23(11) . .
N2 Ni1 O4 88.57(18) . .
N1 Ni1 O4 92.12(19) . .
O1 Ni1 O4 94.46(17) . .
N2 Ni1 O3 91.26(12) . .
N1 Ni1 O3 91.59(12) . .
O1 Ni1 O3 85.48(9) . .
O4 Ni1 O3 176.28(18) . .
N2 Ni1 O2 88.81(11) . .
N1 Ni1 O2 175.24(11) . .
O1 Ni1 O2 87.47(9) . .
O4 Ni1 O2 90.25(17) . .
O3 Ni1 O2 86.04(9) . .
N2 Ni1 O4' 105.4(3) . .
N1 Ni1 O4' 99.8(3) . .
O1 Ni1 O4' 77.0(2) . .
O4 Ni1 O4' 19.4(2) . .
O3 Ni1 O4' 158.6(2) . .
O2 Ni1 O4' 81.2(3) . .
N2 Ni1 Fe1 132.17(9) . .
N1 Ni1 Fe1 131.65(9) . .
O1 Ni1 Fe1 43.81(6) . .
O4 Ni1 Fe1 96.63(14) . .
O3 Ni1 Fe1 80.75(7) . .
O2 Ni1 Fe1 43.87(6) . .
O4' Ni1 Fe1 78.2(2) . .
O6 Fe1 O1 96.60(18) . .
O6 Fe1 O2 94.5(2) . .
O1 Fe1 O2 90.34(9) . .
O6 Fe1 O6' 17.4(3) . .
O1 Fe1 O6' 81.7(3) . .
O2 Fe1 O6' 85.7(4) . .
O6 Fe1 O5 177.29(15) . .
O1 Fe1 O5 85.97(9) . .
O2 Fe1 O5 86.34(9) . .
O6' Fe1 O5 165.3(2) . .
O6 Fe1 N3 86.21(19) . .
O1 Fe1 N3 176.72(11) . .
O2 Fe1 N3 87.74(10) . .
O6' Fe1 N3 100.8(3) . .
O5 Fe1 N3 91.25(11) . .
O6 Fe1 N4 89.4(2) . .
O1 Fe1 N4 88.61(11) . .
O2 Fe1 N4 176.04(11) . .
O6' Fe1 N4 97.9(4) . .
O5 Fe1 N4 89.78(11) . .
N3 Fe1 N4 93.13(12) . .
O6 Fe1 Ni1 101.44(14) . .
O1 Fe1 Ni1 45.23(7) . .
O2 Fe1 Ni1 45.33(6) . .
O6' Fe1 Ni1 84.6(2) . .
O5 Fe1 Ni1 80.99(7) . .
N3 Fe1 Ni1 132.58(9) . .
N4 Fe1 Ni1 133.18(9) . .
C1 O1 Fe1 123.9(2) . .
C1 O1 Ni1 122.2(2) . .
Fe1 O1 Ni1 90.96(9) . .
C21 O2 Fe1 123.7(2) . .
C21 O2 Ni1 121.9(2) . .
Fe1 O2 Ni1 90.81(9) . .
C29 O3 Ni1 126.2(2) . .
C29 O5 Fe1 126.1(2) . .
C31 O6 Fe1 148.3(6) . .
O6 C31 O7 122.5(9) . .
O6 C31 C32 122.0(8) . .
O7 C31 C32 115.3(9) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31' O4' Ni1 126.0(9) . .
C31' O6' Fe1 123.5(10) . .
O4' C31' O6' 127.3(13) . .
O4' C31' C32' 119.4(12) . .
O6' C31' C32' 113.1(13) . .
C31' C32' H32D 109.5 . .
C31' C32' H32E 109.5 . .
H32D C32' H32E 109.5 . .
C31' C32' H32F 109.5 . .
H32D C32' H32F 109.5 . .
H32E C32' H32F 109.5 . .
C9 N1 C10 118.3(3) . .
C9 N1 Ni1 122.5(3) . .
C10 N1 Ni1 119.2(3) . .
C15 N2 C14 117.0(4) . .
C15 N2 Ni1 122.7(3) . .
C14 N2 Ni1 120.3(3) . .
C23 N3 C24 117.3(3) . .
C23 N3 Fe1 122.4(2) . .
C24 N3 Fe1 120.3(2) . .
C7 N4 C28 118.2(3) . .
C7 N4 Fe1 121.5(3) . .
C28 N4 Fe1 120.3(2) . .
O1 C1 C6 120.9(3) . .
O1 C1 C2 120.7(3) . .
C6 C1 C2 118.4(3) . .
C3 C2 C1 119.5(3) . .
C3 C2 C7 116.9(3) . .
C1 C2 C7 123.5(3) . .
C4 C3 C2 123.3(4) . .
C4 C3 H3 118.4 . .
C2 C3 H3 118.4 . .
C5 C4 C3 116.3(4) . .
C5 C4 C8 121.5(4) . .
C3 C4 C8 122.2(4) . .
C4 C5 C6 123.7(4) . .
C4 C5 H5 118.2 . .
C6 C5 H5 118.2 . .
C1 C6 C5 118.8(3) . .
C1 C6 C9 124.3(3) . .
C5 C6 C9 116.8(3) . .
N4 C7 C2 128.2(3) . .
N4 C7 H7 115.9 . .
C2 C7 H7 115.9 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 C6 127.5(3) . .
N1 C9 H9 116.3 . .
C6 C9 H9 116.3 . .
N1 C10 C11 114.4(3) . .
N1 C10 H10A 108.7 . .
C11 C10 H10A 108.7 . .
N1 C10 H10B 108.7 . .
C11 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
C12 C11 C10 111.6(4) . .
C12 C11 C14 110.8(4) . .
C10 C11 C14 112.2(4) . .
C12 C11 C13 109.3(4) . .
C10 C11 C13 107.0(4) . .
C14 C11 C13 105.7(4) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N2 C14 C11 114.3(3) . .
N2 C14 H14A 108.7 . .
C11 C14 H14A 108.7 . .
N2 C14 H14B 108.7 . .
C11 C14 H14B 108.7 . .
H14A C14 H14B 107.6 . .
N2 C15 C16 127.5(4) . .
N2 C15 H15 116.3 . .
C16 C15 H15 116.3 . .
C17 C16 C21 119.6(3) . .
C17 C16 C15 116.3(3) . .
C21 C16 C15 124.1(3) . .
C16 C17 C18 123.2(4) . .
C16 C17 H17 118.4 . .
C18 C17 H17 118.4 . .
C19 C18 C17 116.2(4) . .
C19 C18 C22 122.4(4) . .
C17 C18 C22 121.3(4) . .
C18 C19 C20 123.7(4) . .
C18 C19 H19 118.2 . .
C20 C19 H19 118.2 . .
C19 C20 C21 118.8(3) . .
C19 C20 C23 117.4(3) . .
C21 C20 C23 123.6(3) . .
O2 C21 C16 121.0(3) . .
O2 C21 C20 120.5(3) . .
C16 C21 C20 118.4(3) . .
C18 C22 H22A 109.5 . .
C18 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C18 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N3 C23 C20 127.0(3) . .
N3 C23 H23 116.5 . .
C20 C23 H23 116.5 . .
N3 C24 C25 114.1(3) . .
N3 C24 H24A 108.7 . .
C25 C24 H24A 108.7 . .
N3 C24 H24B 108.7 . .
C25 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
C26 C25 C28 111.3(4) . .
C26 C25 C24 110.5(4) . .
C28 C25 C24 111.6(3) . .
C26 C25 C27 110.5(3) . .
C28 C25 C27 106.7(4) . .
C24 C25 C27 106.1(3) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N4 C28 C25 115.6(3) . .
N4 C28 H28A 108.4 . .
C25 C28 H28A 108.4 . .
N4 C28 H28B 108.4 . .
C25 C28 H28B 108.4 . .
H28A C28 H28B 107.4 . .
O3 C29 O5 126.0(3) . .
O3 C29 C30 118(2) . .
O5 C29 C30 114.7(18) . .
O3 C29 C30' 116.2(12) . .
O5 C29 C30' 117.3(12) . .
C30 C29 C30' 19.8(15) . .
C29 C30' H30A 109.5 . .
C29 C30' H30B 109.5 . .
H30A C30' H30B 109.5 . .
C29 C30' H30C 109.5 . .
H30A C30' H30C 109.5 . .
H30B C30' H30C 109.5 . .
C29 C30 H30D 109.5 . .
C29 C30 H30E 109.5 . .
H30D C30 H30E 109.5 . .
C29 C30 H30F 109.5 . .
H30D C30 H30F 109.5 . .
H30E C30 H30F 109.5 . .
O11 Cl1 O11 109.0(6) 2_656 .
O11 Cl1 O10 108.1(3) 2_656 2_656
O11 Cl1 O10 109.8(3) . 2_656
O11 Cl1 O10 109.8(3) 2_656 .
O11 Cl1 O10 108.1(3) . .
O10 Cl1 O10 111.8(4) 2_656 .
O8 Cl2 O8 110.3(4) 2_756 .
O8 Cl2 O9 110.7(3) 2_756 2_756
O8 Cl2 O9 107.9(2) . 2_756
O8 Cl2 O9 107.9(2) 2_756 .
O8 Cl2 O9 110.7(3) . .
O9 Cl2 O9 109.5(3) 2_756 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 2.006(3) .
Ni1 N1 2.028(3) .
Ni1 O1 2.054(2) .
Ni1 O4 2.053(6) .
Ni1 O3 2.055(2) .
Ni1 O2 2.057(2) .
Ni1 O4' 2.196(9) .
Ni1 Fe1 2.8923(7) .
Fe1 O6 2.002(8) .
Fe1 O1 2.003(2) .
Fe1 O2 2.005(2) .
Fe1 O6' 2.028(13) .
Fe1 O5 2.049(2) .
Fe1 N3 2.050(3) .
Fe1 N4 2.054(3) .
O1 C1 1.328(4) .
O2 C21 1.332(4) .
O3 C29 1.256(4) .
O5 C29 1.259(4) .
O6 C31 1.169(11) .
O7 C31 1.262(10) .
C31 C32 1.472(11) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
O4' C31' 1.199(14) .
O6' C31' 1.316(15) .
C31' C32' 1.54(2) .
C32' H32D 0.9600 .
C32' H32E 0.9600 .
C32' H32F 0.9600 .
N1 C9 1.262(5) .
N1 C10 1.466(5) .
N2 C15 1.269(5) .
N2 C14 1.473(4) .
N3 C23 1.277(5) .
N3 C24 1.468(5) .
N4 C7 1.266(4) .
N4 C28 1.468(5) .
C1 C6 1.402(5) .
C1 C2 1.414(5) .
C2 C3 1.389(5) .
C2 C7 1.458(5) .
C3 C4 1.380(5) .
C3 H3 0.9300 .
C4 C5 1.373(6) .
C4 C8 1.515(5) .
C5 C6 1.405(5) .
C5 H5 0.9300 .
C6 C9 1.459(5) .
C7 H7 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9 0.9300 .
C10 C11 1.520(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.504(7) .
C11 C14 1.525(6) .
C11 C13 1.540(6) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.470(5) .
C15 H15 0.9300 .
C16 C17 1.387(5) .
C16 C21 1.399(5) .
C17 C18 1.389(5) .
C17 H17 0.9300 .
C18 C19 1.372(5) .
C18 C22 1.506(6) .
C19 C20 1.393(5) .
C19 H19 0.9300 .
C20 C21 1.419(5) .
C20 C23 1.452(5) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23 0.9300 .
C24 C25 1.530(5) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.512(6) .
C25 C28 1.521(6) .
C25 C27 1.546(5) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.514(9) .
C29 C30' 1.516(7) .
C30' H30A 0.9600 .
C30' H30B 0.9600 .
C30' H30C 0.9600 .
C30 H30D 0.9600 .
C30 H30E 0.9600 .
C30 H30F 0.9600 .
Cl1 O11 1.362(4) 2_656
Cl1 O11 1.362(4) .
Cl1 O10 1.399(4) 2_656
Cl1 O10 1.399(4) .
Cl2 O8 1.403(3) 2_756
Cl2 O8 1.403(3) .
Cl2 O9 1.415(3) 2_756
Cl2 O9 1.415(3) .
