#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:01:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180244 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/30/7113032.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_7113032
loop_
_publ_author_name
'Hoshino, Norihisa'
'Sekine, Yoshihiro'
'Nihei, Masayuki'
'Oshio, Hiroki'
_publ_section_title
;
 Achiral single molecule magnet and chiral single chain magnet.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6117
_journal_page_last               6119
_journal_paper_doi               10.1039/c0cc00184h
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety
'(C88 H72 B2 Fe2 N26 Ni2 2+), 2(F6 P -), 4(C2 H3 N), H2 O'
_chemical_formula_sum            'C96 H86 B2 F12 Fe2 N30 Ni2 O P2'
_chemical_formula_weight         2216.63
_chemical_name_systematic
; 
 [Fe(III)2Ni(II)2(CN)6(tp)2((R)-pabn))((S)-pabn)](PF6)2.H2O.4CH3CN
;
_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                101.840(6)
_cell_angle_beta                 92.846(6)
_cell_angle_gamma                100.063(6)
_cell_formula_units_Z            1
_cell_length_a                   9.212(4)
_cell_length_b                   13.535(6)
_cell_length_c                   20.115(9)
_cell_measurement_reflns_used    1743
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      19.007
_cell_measurement_theta_min      2.254
_cell_volume                     2407.4(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.2225
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9735
_diffrn_reflns_theta_full        24.15
_diffrn_reflns_theta_max         24.15
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.9239
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         7406
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1917
_refine_ls_R_factor_gt           0.0854
_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)+(0.1262P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2614
_reflns_number_gt                3503
_reflns_number_total             7406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00184h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2407.5(18)
_cod_database_code               7113032
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
Ni1 Ni 0.06715(15) 0.37285(10) 0.31926(7) 0.0189(6) Uani 1 1 d .
Fe1 Fe -0.03284(17) 0.28116(11) 0.54383(8) 0.0206(6) Uani 1 1 d .
P1 P 0.4262(5) 0.7063(3) 0.1994(2) 0.0598(13) Uani 1 1 d .
F1 F 0.2546(9) 0.6893(7) 0.1729(5) 0.076(3) Uani 1 1 d .
F2 F 0.3874(7) 0.6588(6) 0.2625(3) 0.046(2) Uani 1 1 d .
F3 F 0.4690(11) 0.7481(9) 0.1334(6) 0.115(4) Uani 1 1 d .
F4 F 0.4330(12) 0.5908(7) 0.1607(5) 0.096(3) Uani 1 1 d .
F5 F 0.4192(11) 0.8210(7) 0.2356(6) 0.108(4) Uani 1 1 d .
F6 F 0.5979(10) 0.7242(8) 0.2274(6) 0.099(3) Uani 1 1 d .
N1 N -0.0431(9) 0.3327(6) 0.4005(4) 0.0171(19) Uani 1 1 d U
N2 N 0.1270(9) 0.5224(7) 0.3792(4) 0.021(2) Uani 1 1 d U
N3 N -0.3575(11) 0.1625(7) 0.5168(5) 0.031(2) Uani 1 1 d .
N4 N 0.1975(9) 0.4192(7) 0.2392(4) 0.022(2) Uani 1 1 d .
H1 H 0.2085 0.4905 0.2483 0.026 Uiso 1 1 calc R
N5 N -0.0194(9) 0.2189(6) 0.2586(4) 0.020(2) Uani 1 1 d .
H2 H -0.0490 0.1792 0.2900 0.024 Uiso 1 1 calc R
N6 N 0.2653(9) 0.3312(6) 0.3466(4) 0.019(2) Uani 1 1 d .
N7 N -0.1178(9) 0.4018(6) 0.2671(4) 0.019(2) Uani 1 1 d .
N8 N -0.0102(9) 0.2409(6) 0.6318(4) 0.021(2) Uani 1 1 d .
N9 N 0.0473(9) 0.1608(7) 0.5012(4) 0.021(2) Uani 1 1 d .
N10 N 0.1733(9) 0.3588(6) 0.5630(4) 0.022(2) Uani 1 1 d .
N11 N 0.1146(10) 0.2047(7) 0.6494(4) 0.027(2) Uani 1 1 d .
N12 N 0.1717(9) 0.1390(6) 0.5322(4) 0.022(2) Uani 1 1 d .
N13 N 0.2830(10) 0.3149(7) 0.5903(4) 0.025(2) Uani 1 1 d .
B1 B 0.2370(14) 0.2050(9) 0.6017(6) 0.022(3) Uani 1 1 d .
H30 H 0.3231 0.1797 0.6199 0.026 Uiso 1 1 calc R
C1 C -0.0466(11) 0.3162(8) 0.4551(6) 0.021(2) Uani 1 1 d U
C2 C 0.1004(11) 0.5977(8) 0.4113(5) 0.019(2) Uani 1 1 d U
C3 C -0.2338(13) 0.2089(8) 0.5258(6) 0.026(3) Uani 1 1 d .
C4 C 0.0931(12) 0.2841(8) 0.1372(5) 0.023(3) Uani 1 1 d .
C5 C 0.1236(12) 0.3850(8) 0.1705(5) 0.023(3) Uani 1 1 d .
C6 C 0.0731(11) 0.4591(8) 0.1406(5) 0.022(3) Uani 1 1 d .
H3 H 0.0969 0.5293 0.1635 0.026 Uiso 1 1 calc R
C7 C -0.0090(12) 0.4326(9) 0.0796(6) 0.030(3) Uani 1 1 d .
H4 H -0.0409 0.4847 0.0606 0.035 Uiso 1 1 calc R
C8 C -0.0482(12) 0.3290(8) 0.0437(5) 0.026(3) Uani 1 1 d .
C9 C 0.0035(11) 0.2516(8) 0.0723(5) 0.021(3) Uani 1 1 d .
C10 C -0.0414(12) 0.1470(8) 0.0388(5) 0.025(3) Uani 1 1 d .
H5 H -0.0057 0.0950 0.0564 0.030 Uiso 1 1 calc R
C11 C -0.1367(13) 0.1213(9) -0.0192(6) 0.033(3) Uani 1 1 d .
H6 H -0.1706 0.0507 -0.0398 0.040 Uiso 1 1 calc R
C12 C -0.1848(13) 0.1948(9) -0.0487(6) 0.033(3) Uani 1 1 d .
H7 H -0.2453 0.1741 -0.0906 0.040 Uiso 1 1 calc R
C13 C -0.1460(12) 0.2983(9) -0.0178(6) 0.032(3) Uani 1 1 d .
H8 H -0.1835 0.3482 -0.0370 0.038 Uiso 1 1 calc R
C14 C 0.1514(11) 0.2036(8) 0.1679(5) 0.021(3) Uani 1 1 d .
C15 C 0.0948(12) 0.1714(8) 0.2232(5) 0.022(3) Uani 1 1 d .
C16 C 0.1497(13) 0.0946(8) 0.2501(6) 0.031(3) Uani 1 1 d .
H9 H 0.1057 0.0726 0.2875 0.037 Uiso 1 1 calc R
C17 C 0.2625(13) 0.0517(8) 0.2242(5) 0.027(3) Uani 1 1 d .
H10 H 0.2975 0.0008 0.2434 0.033 Uiso 1 1 calc R
C18 C 0.3282(12) 0.0840(8) 0.1675(5) 0.026(3) Uani 1 1 d .
C19 C 0.2700(12) 0.1587(8) 0.1376(5) 0.025(3) Uani 1 1 d .
C20 C 0.3378(12) 0.1866(8) 0.0799(5) 0.026(3) Uani 1 1 d .
H11 H 0.3032 0.2367 0.0598 0.031 Uiso 1 1 calc R
C21 C 0.4511(13) 0.1430(9) 0.0530(6) 0.033(3) Uani 1 1 d .
H12 H 0.4910 0.1612 0.0136 0.039 Uiso 1 1 calc R
C22 C 0.5088(13) 0.0720(9) 0.0830(6) 0.034(3) Uani 1 1 d .
H13 H 0.5892 0.0439 0.0643 0.041 Uiso 1 1 calc R
C23 C 0.4519(12) 0.0428(9) 0.1381(6) 0.033(3) Uani 1 1 d .
H14 H 0.4932 -0.0051 0.1579 0.039 Uiso 1 1 calc R
C24 C 0.3500(11) 0.4000(9) 0.2481(5) 0.025(3) Uani 1 1 d .
H15 H 0.4200 0.4667 0.2586 0.030 Uiso 1 1 calc R
H16 H 0.3740 0.3595 0.2046 0.030 Uiso 1 1 calc R
C25 C 0.3729(11) 0.3429(8) 0.3044(5) 0.021(3) Uani 1 1 d .
C26 C 0.5087(13) 0.3108(8) 0.3149(6) 0.031(3) Uani 1 1 d .
H17 H 0.5827 0.3193 0.2843 0.037 Uiso 1 1 calc R
C27 C 0.5339(12) 0.2672(9) 0.3695(5) 0.029(3) Uani 1 1 d .
H18 H 0.6254 0.2464 0.3773 0.034 Uiso 1 1 calc R
C28 C 0.4235(12) 0.2543(8) 0.4127(6) 0.027(3) Uani 1 1 d .
H19 H 0.4372 0.2241 0.4507 0.032 Uiso 1 1 calc R
C29 C 0.2899(12) 0.2869(8) 0.3992(6) 0.026(3) Uani 1 1 d .
H20 H 0.2136 0.2772 0.4286 0.031 Uiso 1 1 calc R
C30 C -0.1565(11) 0.2176(8) 0.2164(5) 0.022(3) Uani 1 1 d .
H21 H -0.2414 0.1775 0.2334 0.027 Uiso 1 1 calc R
H22 H -0.1482 0.1827 0.1688 0.027 Uiso 1 1 calc R
C31 C -0.1860(11) 0.3240(8) 0.2171(5) 0.020(3) Uani 1 1 d .
C32 C -0.2865(12) 0.3406(9) 0.1671(5) 0.028(3) Uani 1 1 d .
H23 H -0.3303 0.2860 0.1301 0.034 Uiso 1 1 calc R
C33 C -0.3203(12) 0.4379(9) 0.1725(6) 0.032(3) Uani 1 1 d .
H24 H -0.3881 0.4502 0.1394 0.038 Uiso 1 1 calc R
C34 C -0.2552(11) 0.5166(9) 0.2262(5) 0.023(3) Uani 1 1 d .
H25 H -0.2803 0.5828 0.2317 0.028 Uiso 1 1 calc R
C35 C -0.1520(12) 0.4970(8) 0.2722(5) 0.025(3) Uani 1 1 d .
H26 H -0.1038 0.5516 0.3083 0.029 Uiso 1 1 calc R
C36 C -0.1027(13) 0.2321(8) 0.6829(6) 0.032(3) Uani 1 1 d .
H34 H -0.1965 0.2522 0.6848 0.038 Uiso 1 1 calc R
C37 C -0.0369(14) 0.1889(8) 0.7319(6) 0.033(3) Uani 1 1 d .
H35 H -0.0771 0.1728 0.7719 0.040 Uiso 1 1 calc R
C38 C 0.0986(14) 0.1749(9) 0.7094(6) 0.036(3) Uani 1 1 d .
H36 H 0.1702 0.1483 0.7325 0.043 Uiso 1 1 calc R
C39 C 0.0128(12) 0.0920(8) 0.4400(5) 0.023(3) Uani 1 1 d .
H37 H -0.0685 0.0886 0.4081 0.027 Uiso 1 1 calc R
C40 C 0.1183(12) 0.0264(8) 0.4319(6) 0.028(3) Uani 1 1 d .
H38 H 0.1233 -0.0278 0.3941 0.034 Uiso 1 1 calc R
C41 C 0.2118(12) 0.0590(8) 0.4910(6) 0.026(3) Uani 1 1 d .
H39 H 0.2936 0.0288 0.5011 0.031 Uiso 1 1 calc R
C42 C 0.2451(12) 0.4493(8) 0.5516(5) 0.024(3) Uani 1 1 d .
H40 H 0.1986 0.4966 0.5335 0.029 Uiso 1 1 calc R
C43 C 0.3952(12) 0.4635(8) 0.5700(5) 0.025(3) Uani 1 1 d .
H41 H 0.4693 0.5200 0.5665 0.030 Uiso 1 1 calc R
C44 C 0.4149(13) 0.3786(9) 0.5945(5) 0.030(3) Uani 1 1 d .
H42 H 0.5067 0.3667 0.6117 0.036 Uiso 1 1 calc R
C1S C 0.4892(15) -0.0123(11) 0.3690(7) 0.053(4) Uani 1 1 d .
H27 H 0.4143 0.0285 0.3614 0.080 Uiso 1 1 calc R
H28 H 0.5106 -0.0059 0.4181 0.080 Uiso 1 1 calc R
H29 H 0.4519 -0.0847 0.3472 0.080 Uiso 1 1 calc R
C2S C 0.6279(16) 0.0261(10) 0.3389(6) 0.040(3) Uani 1 1 d .
N1S N 0.7325(10) 0.0531(8) 0.3134(6) 0.039(3) Uani 1 1 d .
C3S C 0.8042(19) 0.7659(14) 0.0987(8) 0.078(5) Uani 1 1 d .
H31 H 0.8427 0.7371 0.1353 0.117 Uiso 1 1 calc R
H32 H 0.8602 0.7512 0.0589 0.117 Uiso 1 1 calc R
H33 H 0.6995 0.7349 0.0863 0.117 Uiso 1 1 calc R
C4S C 0.819(2) 0.8771(17) 0.1222(9) 0.072(5) Uani 1 1 d .
N2S N 0.8222(18) 0.9629(14) 0.1409(9) 0.094(5) Uani 1 1 d .
O1S O 0.593(4) 0.524(2) 0.0000(12) 0.126(13) Uani 0.50 1 d PU
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
B B 0.0013 0.0007 '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
N1 Ni1 N6 95.9(3) . .
N1 Ni1 N7 96.0(3) . .
N6 Ni1 N7 165.6(3) . .
N1 Ni1 N2 87.5(3) . .
N6 Ni1 N2 93.7(3) . .
N7 Ni1 N2 94.9(3) . .
N1 Ni1 N5 89.1(3) . .
N6 Ni1 N5 91.7(3) . .
N7 Ni1 N5 80.4(3) . .
N2 Ni1 N5 173.9(3) . .
N1 Ni1 N4 175.8(3) . .
N6 Ni1 N4 80.8(3) . .
N7 Ni1 N4 87.7(3) . .
N2 Ni1 N4 90.1(3) . .
N5 Ni1 N4 93.6(3) . .
C3 Fe1 C2 89.7(4) . 2_566
C3 Fe1 C1 89.0(4) . .
C2 Fe1 C1 93.1(4) 2_566 .
C3 Fe1 N9 93.4(4) . .
C2 Fe1 N9 176.6(4) 2_566 .
C1 Fe1 N9 88.3(4) . .
C3 Fe1 N8 92.4(4) . .
C2 Fe1 N8 89.9(4) 2_566 .
C1 Fe1 N8 176.7(4) . .
N9 Fe1 N8 88.6(4) . .
C3 Fe1 N10 178.7(4) . .
C2 Fe1 N10 89.1(4) 2_566 .
C1 Fe1 N10 90.7(4) . .
N9 Fe1 N10 87.9(3) . .
N8 Fe1 N10 87.9(4) . .
F2 P1 F3 176.5(6) . .
F2 P1 F5 95.8(6) . .
F3 P1 F5 87.6(7) . .
F2 P1 F1 91.7(4) . .
F3 P1 F1 89.3(5) . .
F5 P1 F1 89.0(5) . .
F2 P1 F4 85.7(5) . .
F3 P1 F4 91.0(6) . .
F5 P1 F4 178.4(7) . .
F1 P1 F4 90.5(5) . .
F2 P1 F6 87.5(5) . .
F3 P1 F6 91.5(6) . .
F5 P1 F6 90.3(6) . .
F1 P1 F6 178.9(6) . .
F4 P1 F6 90.2(6) . .
C1 N1 Ni1 153.0(8) . .
C2 N2 Ni1 153.1(8) . .
C5 N4 C24 116.3(8) . .
C5 N4 Ni1 114.9(6) . .
C24 N4 Ni1 110.3(6) . .
C5 N4 H1 104.6 . .
C24 N4 H1 104.6 . .
Ni1 N4 H1 104.6 . .
C15 N5 C30 116.3(8) . .
C15 N5 Ni1 112.7(6) . .
C30 N5 Ni1 110.6(6) . .
C15 N5 H2 105.4 . .
C30 N5 H2 105.4 . .
Ni1 N5 H2 105.4 . .
C25 N6 C29 118.0(9) . .
C25 N6 Ni1 116.2(7) . .
C29 N6 Ni1 125.6(7) . .
C31 N7 C35 119.7(9) . .
C31 N7 Ni1 114.9(7) . .
C35 N7 Ni1 124.1(7) . .
C36 N8 N11 106.3(8) . .
C36 N8 Fe1 133.1(8) . .
N11 N8 Fe1 120.3(6) . .
C39 N9 N12 107.3(9) . .
C39 N9 Fe1 132.9(7) . .
N12 N9 Fe1 119.6(6) . .
C42 N10 N13 105.4(8) . .
C42 N10 Fe1 134.7(8) . .
N13 N10 Fe1 119.7(6) . .
C38 N11 N8 109.0(9) . .
C38 N11 B1 132.9(10) . .
N8 N11 B1 118.1(8) . .
C41 N12 N9 108.4(9) . .
C41 N12 B1 132.7(10) . .
N9 N12 B1 118.9(8) . .
C44 N13 N10 108.9(9) . .
C44 N13 B1 133.3(10) . .
N10 N13 B1 117.4(8) . .
N11 B1 N12 107.9(9) . .
N11 B1 N13 108.4(9) . .
N12 B1 N13 105.7(8) . .
N11 B1 H30 111.6 . .
N12 B1 H30 111.6 . .
N13 B1 H30 111.6 . .
N1 C1 Fe1 173.3(9) . .
N2 C2 Fe1 172.3(9) . 2_566
N3 C3 Fe1 177.4(11) . .
C5 C4 C9 120.8(10) . .
C5 C4 C14 120.4(10) . .
C9 C4 C14 118.8(9) . .
C4 C5 C6 119.9(10) . .
C4 C5 N4 122.6(10) . .
C6 C5 N4 117.4(9) . .
C7 C6 C5 121.4(11) . .
C7 C6 H3 119.3 . .
C5 C6 H3 119.3 . .
C6 C7 C8 121.4(11) . .
C6 C7 H4 119.3 . .
C8 C7 H4 119.3 . .
C7 C8 C9 118.7(10) . .
C7 C8 C13 122.2(11) . .
C9 C8 C13 119.0(10) . .
C10 C9 C8 119.2(10) . .
C10 C9 C4 122.8(10) . .
C8 C9 C4 117.9(9) . .
C11 C10 C9 119.6(11) . .
C11 C10 H5 120.2 . .
C9 C10 H5 120.2 . .
C10 C11 C12 122.1(11) . .
C10 C11 H6 119.0 . .
C12 C11 H6 119.0 . .
C11 C12 C13 120.8(11) . .
C11 C12 H7 119.6 . .
C13 C12 H7 119.6 . .
C12 C13 C8 119.1(11) . .
C12 C13 H8 120.5 . .
C8 C13 H8 120.5 . .
C15 C14 C19 118.5(10) . .
C15 C14 C4 122.4(10) . .
C19 C14 C4 119.0(9) . .
C14 C15 C16 121.2(10) . .
C14 C15 N5 120.9(10) . .
C16 C15 N5 117.8(9) . .
C17 C16 C15 122.3(11) . .
C17 C16 H9 118.9 . .
C15 C16 H9 118.9 . .
C16 C17 C18 119.0(10) . .
C16 C17 H10 120.5 . .
C18 C17 H10 120.5 . .
C17 C18 C19 119.5(10) . .
C17 C18 C23 121.8(10) . .
C19 C18 C23 118.6(10) . .
C20 C19 C18 117.2(10) . .
C20 C19 C14 123.4(11) . .
C18 C19 C14 119.4(10) . .
C21 C20 C19 121.8(11) . .
C21 C20 H11 119.1 . .
C19 C20 H11 119.1 . .
C20 C21 C22 120.7(11) . .
C20 C21 H12 119.7 . .
C22 C21 H12 119.7 . .
C23 C22 C21 121.0(11) . .
C23 C22 H13 119.5 . .
C21 C22 H13 119.5 . .
C22 C23 C18 120.7(11) . .
C22 C23 H14 119.7 . .
C18 C23 H14 119.7 . .
N4 C24 C25 113.8(8) . .
N4 C24 H15 108.8 . .
C25 C24 H15 108.8 . .
N4 C24 H16 108.8 . .
C25 C24 H16 108.8 . .
H15 C24 H16 107.7 . .
N6 C25 C26 121.4(10) . .
N6 C25 C24 118.1(9) . .
C26 C25 C24 120.3(9) . .
C27 C26 C25 120.2(10) . .
C27 C26 H17 119.9 . .
C25 C26 H17 119.9 . .
C26 C27 C28 118.7(11) . .
C26 C27 H18 120.6 . .
C28 C27 H18 120.6 . .
C27 C28 C29 118.4(11) . .
C27 C28 H19 120.8 . .
C29 C28 H19 120.8 . .
N6 C29 C28 123.2(10) . .
N6 C29 H20 118.4 . .
C28 C29 H20 118.4 . .
N5 C30 C31 112.7(8) . .
N5 C30 H21 109.0 . .
C31 C30 H21 109.0 . .
N5 C30 H22 109.0 . .
C31 C30 H22 109.0 . .
H21 C30 H22 107.8 . .
N7 C31 C32 120.6(10) . .
N7 C31 C30 118.7(9) . .
C32 C31 C30 120.7(9) . .
C33 C32 C31 119.1(10) . .
C33 C32 H23 120.4 . .
C31 C32 H23 120.4 . .
C34 C33 C32 119.8(11) . .
C34 C33 H24 120.1 . .
C32 C33 H24 120.1 . .
C33 C34 C35 118.6(11) . .
C33 C34 H25 120.7 . .
C35 C34 H25 120.7 . .
N7 C35 C34 122.0(10) . .
N7 C35 H26 119.0 . .
C34 C35 H26 119.0 . .
N8 C36 C37 109.6(11) . .
N8 C36 H34 125.2 . .
C37 C36 H34 125.2 . .
C38 C37 C36 105.1(10) . .
C38 C37 H35 127.5 . .
C36 C37 H35 127.5 . .
N11 C38 C37 110.0(11) . .
N11 C38 H36 125.0 . .
C37 C38 H36 125.0 . .
N9 C39 C40 108.9(10) . .
N9 C39 H37 125.5 . .
C40 C39 H37 125.5 . .
C41 C40 C39 104.5(10) . .
C41 C40 H38 127.7 . .
C39 C40 H38 127.7 . .
N12 C41 C40 110.9(10) . .
N12 C41 H39 124.6 . .
C40 C41 H39 124.6 . .
N10 C42 C43 110.8(10) . .
N10 C42 H40 124.6 . .
C43 C42 H40 124.6 . .
C44 C43 C42 105.7(10) . .
C44 C43 H41 127.2 . .
C42 C43 H41 127.2 . .
N13 C44 C43 109.2(11) . .
N13 C44 H42 125.4 . .
C43 C44 H42 125.4 . .
C2S C1S H27 109.5 . .
C2S C1S H28 109.5 . .
H27 C1S H28 109.5 . .
C2S C1S H29 109.5 . .
H27 C1S H29 109.5 . .
H28 C1S H29 109.5 . .
N1S C2S C1S 177.4(14) . .
C4S C3S H31 109.5 . .
C4S C3S H32 109.5 . .
H31 C3S H32 109.5 . .
C4S C3S H33 109.5 . .
H31 C3S H33 109.5 . .
H32 C3S H33 109.5 . .
N2S C4S C3S 176(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.083(9) .
Ni1 N6 2.083(9) .
Ni1 N7 2.094(9) .
Ni1 N2 2.097(9) .
Ni1 N5 2.178(8) .
Ni1 N4 2.185(8) .
Fe1 C3 1.916(12) .
Fe1 C2 1.922(12) 2_566
Fe1 C1 1.942(12) .
Fe1 N9 1.960(9) .
Fe1 N8 1.967(8) .
Fe1 N10 1.980(9) .
P1 F2 1.567(7) .
P1 F3 1.586(10) .
P1 F5 1.588(9) .
P1 F1 1.605(9) .
P1 F4 1.610(10) .
P1 F6 1.613(10) .
N1 C1 1.165(13) .
N2 C2 1.161(13) .
N3 C3 1.186(13) .
N4 C5 1.456(13) .
N4 C24 1.482(13) .
N4 H1 0.9300 .
N5 C15 1.467(13) .
N5 C30 1.483(13) .
N5 H2 0.9300 .
N6 C25 1.345(12) .
N6 C29 1.347(13) .
N7 C31 1.336(12) .
N7 C35 1.364(13) .
N8 C36 1.379(13) .
N8 N11 1.383(12) .
N9 C39 1.368(13) .
N9 N12 1.384(11) .
N10 C42 1.355(12) .
N10 N13 1.402(12) .
N11 C38 1.356(13) .
N11 B1 1.517(15) .
N12 C41 1.341(13) .
N12 B1 1.526(15) .
N13 C44 1.349(13) .
N13 B1 1.540(14) .
B1 H30 1.0000 .
C2 Fe1 1.923(12) 2_566
C4 C5 1.365(14) .
C4 C9 1.453(15) .
C4 C14 1.517(15) .
C5 C6 1.402(15) .
C6 C7 1.356(15) .
C6 H3 0.9500 .
C7 C8 1.414(15) .
C7 H4 0.9500 .
C8 C9 1.430(15) .
C8 C13 1.436(15) .
C9 C10 1.416(14) .
C10 C11 1.370(15) .
C10 H5 0.9500 .
C11 C12 1.380(16) .
C11 H6 0.9500 .
C12 C13 1.387(15) .
C12 H7 0.9500 .
C13 H8 0.9500 .
C14 C15 1.369(14) .
C14 C19 1.443(15) .
C15 C16 1.420(15) .
C16 C17 1.352(15) .
C16 H9 0.9500 .
C17 C18 1.428(15) .
C17 H10 0.9500 .
C18 C19 1.440(15) .
C18 C23 1.453(15) .
C19 C20 1.432(15) .
C20 C21 1.368(15) .
C20 H11 0.9500 .
C21 C22 1.397(17) .
C21 H12 0.9500 .
C22 C23 1.352(16) .
C22 H13 0.9500 .
C23 H14 0.9500 .
C24 C25 1.521(15) .
C24 H15 0.9900 .
C24 H16 0.9900 .
C25 C26 1.414(15) .
C26 C27 1.376(15) .
C26 H17 0.9500 .
C27 C28 1.382(15) .
C27 H18 0.9500 .
C28 C29 1.411(15) .
C28 H19 0.9500 .
C29 H20 0.9500 .
C30 C31 1.508(14) .
C30 H21 0.9900 .
C30 H22 0.9900 .
C31 C32 1.413(15) .
C32 C33 1.390(15) .
C32 H23 0.9500 .
C33 C34 1.379(15) .
C33 H24 0.9500 .
C34 C35 1.389(15) .
C34 H25 0.9500 .
C35 H26 0.9500 .
C36 C37 1.408(16) .
C36 H34 0.9500 .
C37 C38 1.380(16) .
C37 H35 0.9500 .
C38 H36 0.9500 .
C39 C40 1.420(15) .
C39 H37 0.9500 .
C40 C41 1.378(15) .
C40 H38 0.9500 .
C41 H39 0.9500 .
C42 C43 1.383(14) .
C42 H40 0.9500 .
C43 C44 1.375(16) .
C43 H41 0.9500 .
C44 H42 0.9500 .
C1S C2S 1.498(18) .
C1S H27 0.9800 .
C1S H28 0.9800 .
C1S H29 0.9800 .
C2S N1S 1.152(15) .
C3S C4S 1.46(2) .
C3S H31 0.9800 .
C3S H32 0.9800 .
C3S H33 0.9800 .
C4S N2S 1.14(2) .
