#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/65/7106540.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_7106540
loop_
_publ_author_name
'Yuan-Zhu Zhang'
'Uma P. Mallik'
'Rodolphe Clerac'
'Nigam P. Rath'
'Stephen M. Holmes'
_publ_section_title
;
 Irreversible solvent-driven conversion in cyanometalate {Fe2Ni}n (n = 2,
 3) single-molecule magnets
;
_journal_name_full               Chem.Commun.
_journal_page_first              7194
_journal_paper_doi               10.1039/c1cc10679a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C57 H91 B2 Fe2 N23 Ni O5.5'
_chemical_formula_weight         1378.56
_chemical_name_common            hexanuclear
_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                102.334(5)
_cell_angle_beta                 108.050(5)
_cell_angle_gamma                94.584(5)
_cell_formula_units_Z            2
_cell_length_a                   12.1423(16)
_cell_length_b                   17.3792(16)
_cell_length_c                   17.4997(16)
_cell_measurement_reflns_used    8590
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.31
_cell_volume                     3387.4(6)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0903
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            64434
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.9444
_exptl_absorpt_correction_T_min  0.8962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         11942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0374P)²+5.1968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                7675
_reflns_number_total             11942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10679a.txt
_cod_data_source_block           h16109
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C57 H91 B2 Fe2 N23 Ni O5.50'
_cod_database_code               7106540
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
Fe1 Fe 0.71999(5) 0.51230(3) 0.26405(3) 0.01224(14) Uani 1 1 d . . .
Fe2 Fe 1.12186(4) 0.93490(3) 0.34851(3) 0.00979(14) Uani 1 1 d . . .
Ni1 Ni 0.81747(4) 0.79989(3) 0.43963(3) 0.01007(13) Uani 1 1 d . . .
B1 B 0.7990(4) 0.4161(3) 0.1265(3) 0.0142(10) Uani 1 1 d . . .
H1 H 0.8247 0.3848 0.0819 0.017 Uiso 1 1 calc R . .
B2 B 1.1043(4) 0.9379(3) 0.1712(3) 0.0138(10) Uani 1 1 d . . .
H2 H 1.0986 0.9392 0.1133 0.017 Uiso 1 1 calc R . .
N1 N 0.7918(3) 0.6882(2) 0.36015(19) 0.0127(7) Uani 1 1 d . . .
N2 N 0.7440(3) 0.4811(2) 0.4346(2) 0.0236(9) Uani 1 1 d . . .
N3 N 0.4716(3) 0.5427(2) 0.2605(2) 0.0243(8) Uani 1 1 d . . .
N4 N 1.1609(3) 1.09047(19) 0.4822(2) 0.0140(7) Uani 1 1 d . . .
N5 N 1.2942(3) 0.8609(2) 0.4702(2) 0.0216(8) Uani 1 1 d . . .
N6 N 0.9366(3) 0.84711(19) 0.39738(19) 0.0130(7) Uani 1 1 d . . .
N7 N 0.9046(3) 0.45477(18) 0.20473(19) 0.0143(7) Uani 1 1 d . . .
N8 N 0.8853(3) 0.49663(18) 0.27447(19) 0.0129(7) Uani 1 1 d . . .
N9 N 0.7146(3) 0.36278(18) 0.14949(19) 0.0149(8) Uani 1 1 d . . .
N10 N 0.6677(3) 0.39631(18) 0.2086(2) 0.0140(7) Uani 1 1 d . . .
N11 N 0.7354(3) 0.48281(18) 0.09788(19) 0.0138(7) Uani 1 1 d . . .
N12 N 0.6942(3) 0.53224(18) 0.15180(19) 0.0131(7) Uani 1 1 d . . .
N13 N 1.0094(3) 0.97980(18) 0.19679(18) 0.0117(7) Uani 1 1 d . . .
N14 N 0.9997(3) 0.97889(18) 0.27260(19) 0.0116(7) Uani 1 1 d . . .
N15 N 1.2242(3) 0.97996(18) 0.23287(18) 0.0118(7) Uani 1 1 d . . .
N16 N 1.2432(3) 0.98953(18) 0.31583(19) 0.0114(7) Uani 1 1 d . . .
N17 N 1.0880(3) 0.85155(18) 0.17883(19) 0.0125(7) Uani 1 1 d . . .
N18 N 1.0979(3) 0.83876(18) 0.25539(19) 0.0107(7) Uani 1 1 d . . .
N19 N 1.1181(3) 0.72971(18) 0.59154(19) 0.0147(7) Uani 1 1 d . . .
N20 N 0.5638(3) 0.6677(2) 0.4965(2) 0.0254(9) Uani 1 1 d . . .
N21 N 0.4738(3) 0.7910(2) 0.2956(2) 0.0242(9) Uani 1 1 d . . .
N22 N 0.1454(4) 0.2019(3) 0.2331(3) 0.0466(12) Uani 1 1 d . . .
N23 N 0.7058(3) 0.8377(2) 0.1259(2) 0.0304(9) Uani 1 1 d . . .
C1 C 0.7669(3) 0.6225(2) 0.3214(2) 0.0127(9) Uani 1 1 d . . .
C2 C 0.7367(3) 0.4922(2) 0.3709(3) 0.0167(9) Uani 1 1 d . . .
C3 C 0.5639(4) 0.5301(2) 0.2602(2) 0.0174(9) Uani 1 1 d . . .
C4 C 1.1450(3) 1.0297(2) 0.4358(2) 0.0117(9) Uani 1 1 d . . .
C5 C 1.2327(3) 0.8909(2) 0.4253(2) 0.0133(9) Uani 1 1 d . . .
C6 C 1.0067(3) 0.8824(2) 0.3809(2) 0.0117(9) Uani 1 1 d . . .
C7 C 0.9910(3) 0.5224(2) 0.3334(2) 0.0146(9) Uani 1 1 d . . .
C8 C 1.0787(3) 0.4990(2) 0.3017(2) 0.0146(9) Uani 1 1 d . . .
C9 C 1.0215(3) 0.4567(2) 0.2205(3) 0.0166(9) Uani 1 1 d . . .
C10 C 1.0715(3) 0.4210(3) 0.1545(3) 0.0233(10) Uani 1 1 d . . .
H10A H 1.0496 0.3629 0.1387 0.035 Uiso 1 1 calc R . .
H10B H 1.1572 0.4349 0.1763 0.035 Uiso 1 1 calc R . .
H10C H 1.0402 0.4421 0.1058 0.035 Uiso 1 1 calc R . .
C11 C 1.2078(3) 0.5174(3) 0.3472(3) 0.0282(11) Uani 1 1 d . . .
H11A H 1.2486 0.4858 0.3144 0.042 Uiso 1 1 calc R . .
H11B H 1.2247 0.5043 0.4010 0.042 Uiso 1 1 calc R . .
H11C H 1.2349 0.5743 0.3560 0.042 Uiso 1 1 calc R . .
C12 C 1.0093(3) 0.5705(2) 0.4192(2) 0.0179(9) Uani 1 1 d . . .
H12A H 0.9377 0.5613 0.4328 0.027 Uiso 1 1 calc R . .
H12B H 1.0277 0.6273 0.4222 0.027 Uiso 1 1 calc R . .
H12C H 1.0744 0.5547 0.4589 0.027 Uiso 1 1 calc R . .
C13 C 0.5910(3) 0.3386(2) 0.2119(2) 0.0159(9) Uani 1 1 d . . .
C14 C 0.5870(3) 0.2674(2) 0.1554(2) 0.0171(9) Uani 1 1 d . . .
C15 C 0.6659(3) 0.2848(2) 0.1166(2) 0.0170(9) Uani 1 1 d . . .
C16 C 0.6965(4) 0.2326(2) 0.0487(3) 0.0251(11) Uani 1 1 d . . .
H16A H 0.6864 0.2582 0.0028 0.038 Uiso 1 1 calc R . .
H16B H 0.6450 0.1810 0.0289 0.038 Uiso 1 1 calc R . .
H16C H 0.7783 0.2245 0.0701 0.038 Uiso 1 1 calc R . .
C17 C 0.5134(4) 0.1897(2) 0.1407(3) 0.0314(11) Uani 1 1 d . . .
H17A H 0.5193 0.1522 0.0921 0.047 Uiso 1 1 calc R . .
H17B H 0.4315 0.1974 0.1308 0.047 Uiso 1 1 calc R . .
H17C H 0.5409 0.1682 0.1895 0.047 Uiso 1 1 calc R . .
C18 C 0.5166(3) 0.3500(2) 0.2663(3) 0.0207(10) Uani 1 1 d . . .
H18A H 0.5583 0.3918 0.3171 0.031 Uiso 1 1 calc R . .
H18B H 0.4999 0.3000 0.2808 0.031 Uiso 1 1 calc R . .
H18C H 0.4427 0.3657 0.2366 0.031 Uiso 1 1 calc R . .
C19 C 0.6377(3) 0.5821(2) 0.1095(2) 0.0144(9) Uani 1 1 d . . .
C20 C 0.6419(3) 0.5642(2) 0.0289(2) 0.0177(9) Uani 1 1 d . . .
C21 C 0.7054(3) 0.5018(2) 0.0242(2) 0.0160(9) Uani 1 1 d . . .
C22 C 0.7408(4) 0.4595(3) -0.0464(3) 0.0242(10) Uani 1 1 d . . .
H22A H 0.7215 0.4018 -0.0552 0.036 Uiso 1 1 calc R . .
H22B H 0.8255 0.4741 -0.0333 0.036 Uiso 1 1 calc R . .
H22C H 0.6987 0.4751 -0.0969 0.036 Uiso 1 1 calc R . .
C23 C 0.5889(4) 0.6040(3) -0.0388(3) 0.0269(11) Uani 1 1 d . . .
H23A H 0.5710 0.5661 -0.0929 0.040 Uiso 1 1 calc R . .
H23B H 0.6444 0.6501 -0.0346 0.040 Uiso 1 1 calc R . .
H23C H 0.5165 0.6217 -0.0333 0.040 Uiso 1 1 calc R . .
C24 C 0.5780(3) 0.6446(2) 0.1452(3) 0.0207(10) Uani 1 1 d . . .
H24A H 0.6310 0.6755 0.1999 0.031 Uiso 1 1 calc R . .
H24B H 0.5070 0.6193 0.1511 0.031 Uiso 1 1 calc R . .
H24C H 0.5568 0.6802 0.1083 0.031 Uiso 1 1 calc R . .
C25 C 0.9070(3) 1.0152(2) 0.2780(2) 0.0140(9) Uani 1 1 d . . .
C26 C 0.8573(3) 1.0393(2) 0.2056(2) 0.0172(9) Uani 1 1 d . . .
C27 C 0.9246(3) 1.0159(2) 0.1560(2) 0.0173(9) Uani 1 1 d . . .
C28 C 0.9124(4) 1.0258(3) 0.0717(3) 0.0277(11) Uani 1 1 d . . .
H28A H 0.9114 0.9742 0.0352 0.042 Uiso 1 1 calc R . .
H28B H 0.9788 1.0638 0.0749 0.042 Uiso 1 1 calc R . .
H28C H 0.8391 1.0459 0.0493 0.042 Uiso 1 1 calc R . .
C29 C 0.7537(4) 1.0824(3) 0.1872(3) 0.0316(12) Uani 1 1 d . . .
H29A H 0.7342 1.0894 0.1306 0.047 Uiso 1 1 calc R . .
H29B H 0.7728 1.1348 0.2268 0.047 Uiso 1 1 calc R . .
H29C H 0.6863 1.0513 0.1921 0.047 Uiso 1 1 calc R . .
C30 C 0.8634(3) 1.0234(2) 0.3499(2) 0.0184(9) Uani 1 1 d . . .
H30A H 0.9302 1.0375 0.4018 0.028 Uiso 1 1 calc R . .
H30B H 0.8172 0.9728 0.3455 0.028 Uiso 1 1 calc R . .
H30C H 0.8140 1.0654 0.3495 0.028 Uiso 1 1 calc R . .
C31 C 1.3506(3) 1.0334(2) 0.3572(2) 0.0130(9) Uani 1 1 d . . .
C32 C 1.4009(3) 1.0495(2) 0.2993(2) 0.0155(9) Uani 1 1 d . . .
C33 C 1.3194(3) 1.0153(2) 0.2219(2) 0.0153(9) Uani 1 1 d . . .
C34 C 1.3283(4) 1.0102(3) 0.1382(2) 0.0231(10) Uani 1 1 d . . .
H34A H 1.2972 0.9559 0.1033 0.035 Uiso 1 1 calc R . .
H34B H 1.4107 1.0235 0.1434 0.035 Uiso 1 1 calc R . .
H34C H 1.2829 1.0478 0.1128 0.035 Uiso 1 1 calc R . .
C35 C 1.5220(4) 1.0927(3) 0.3181(3) 0.0327(12) Uani 1 1 d . . .
H35A H 1.5572 1.0655 0.2786 0.049 Uiso 1 1 calc R . .
H35B H 1.5704 1.0932 0.3747 0.049 Uiso 1 1 calc R . .
H35C H 1.5175 1.1477 0.3134 0.049 Uiso 1 1 calc R . .
C36 C 1.4030(3) 1.0584(2) 0.4490(2) 0.0150(9) Uani 1 1 d . . .
H36A H 1.3832 1.0149 0.4724 0.022 Uiso 1 1 calc R . .
H36B H 1.3722 1.1057 0.4703 0.022 Uiso 1 1 calc R . .
H36C H 1.4885 1.0710 0.4649 0.022 Uiso 1 1 calc R . .
C37 C 1.0743(3) 0.7591(2) 0.2442(2) 0.0130(9) Uani 1 1 d . . .
C38 C 1.0493(3) 0.7212(2) 0.1607(3) 0.0178(9) Uani 1 1 d . . .
C39 C 1.0598(3) 0.7808(2) 0.1214(2) 0.0163(9) Uani 1 1 d . . .
C40 C 1.0428(4) 0.7751(3) 0.0319(2) 0.0262(11) Uani 1 1 d . . .
H40A H 1.1004 0.8153 0.0276 0.039 Uiso 1 1 calc R . .
H40B H 0.9635 0.7845 0.0040 0.039 Uiso 1 1 calc R . .
H40C H 1.0533 0.7218 0.0055 0.039 Uiso 1 1 calc R . .
C41 C 1.0151(4) 0.6327(2) 0.1217(3) 0.0313(12) Uani 1 1 d . . .
H41A H 1.0068 0.6220 0.0627 0.047 Uiso 1 1 calc R . .
H41B H 0.9403 0.6141 0.1273 0.047 Uiso 1 1 calc R . .
H41C H 1.0759 0.6046 0.1498 0.047 Uiso 1 1 calc R . .
C42 C 1.0743(3) 0.7184(2) 0.3107(2) 0.0165(9) Uani 1 1 d . . .
H42A H 1.1302 0.7503 0.3638 0.025 Uiso 1 1 calc R . .
H42B H 1.0973 0.6657 0.2974 0.025 Uiso 1 1 calc R . .
H42C H 0.9955 0.7123 0.3148 0.025 Uiso 1 1 calc R . .
C43 C 1.0462(3) 0.7657(2) 0.5421(2) 0.0166(9) Uani 1 1 d . . .
H43A H 1.0787 0.7980 0.5145 0.020 Uiso 1 1 calc R . .
C44 C 1.2422(3) 0.7370(3) 0.6012(3) 0.0245(10) Uani 1 1 d . . .
H44A H 1.2596 0.7720 0.5679 0.037 Uiso 1 1 calc R . .
H44B H 1.2617 0.6842 0.5823 0.037 Uiso 1 1 calc R . .
H44C H 1.2890 0.7597 0.6598 0.037 Uiso 1 1 calc R . .
C45 C 1.0761(4) 0.6752(3) 0.6327(3) 0.0238(10) Uani 1 1 d . . .
H45A H 0.9912 0.6730 0.6198 0.036 Uiso 1 1 calc R . .
H45B H 1.1155 0.6941 0.6929 0.036 Uiso 1 1 calc R . .
H45C H 1.0934 0.6219 0.6131 0.036 Uiso 1 1 calc R . .
C46 C 0.6637(3) 0.6917(2) 0.4871(2) 0.0162(9) Uani 1 1 d . . .
H46A H 0.7145 0.6540 0.4800 0.019 Uiso 1 1 calc R . .
C47 C 0.4796(4) 0.7212(3) 0.5037(4) 0.0470(15) Uani 1 1 d . . .
H47A H 0.5039 0.7714 0.4920 0.071 Uiso 1 1 calc R . .
H47B H 0.4762 0.7321 0.5601 0.071 Uiso 1 1 calc R . .
H47C H 0.4020 0.6964 0.4638 0.071 Uiso 1 1 calc R . .
C48 C 0.5305(4) 0.5849(3) 0.4947(3) 0.0365(13) Uani 1 1 d . . .
H48A H 0.5949 0.5554 0.4911 0.055 Uiso 1 1 calc R . .
H48B H 0.4603 0.5612 0.4464 0.055 Uiso 1 1 calc R . .
H48C H 0.5138 0.5825 0.5456 0.055 Uiso 1 1 calc R . .
C49 C 0.5805(3) 0.7756(2) 0.3266(2) 0.0170(9) Uani 1 1 d . . .
H49A H 0.5890 0.7222 0.3292 0.020 Uiso 1 1 calc R . .
C50 C 0.3718(4) 0.7290(3) 0.2650(3) 0.0391(13) Uani 1 1 d . . .
H50A H 0.3972 0.6775 0.2692 0.059 Uiso 1 1 calc R . .
H50B H 0.3285 0.7265 0.2068 0.059 Uiso 1 1 calc R . .
H50C H 0.3208 0.7411 0.2984 0.059 Uiso 1 1 calc R . .
C51 C 0.4530(4) 0.8719(3) 0.2940(3) 0.0392(13) Uani 1 1 d . . .
H51A H 0.5255 0.9093 0.3263 0.059 Uiso 1 1 calc R . .
H51B H 0.3917 0.8845 0.3181 0.059 Uiso 1 1 calc R . .
H51C H 0.4276 0.8764 0.2364 0.059 Uiso 1 1 calc R . .
C52 C 0.2058(5) 0.1864(3) 0.1852(3) 0.0466(14) Uani 1 1 d . . .
C53 C 0.1652(5) 0.1852(3) 0.3115(3) 0.0449(14) Uani 1 1 d . . .
H53A H 0.2457 0.1748 0.3329 0.067 Uiso 1 1 calc R . .
H53B H 0.1100 0.1382 0.3056 0.067 Uiso 1 1 calc R . .
H53C H 0.1534 0.2311 0.3501 0.067 Uiso 1 1 calc R . .
C54 C 0.0267(5) 0.2246(4) 0.1964(4) 0.0561(16) Uani 1 1 d . . .
H54A H 0.0106 0.2202 0.1370 0.084 Uiso 1 1 calc R . .
H54B H 0.0259 0.2796 0.2245 0.084 Uiso 1 1 calc R . .
H54C H -0.0335 0.1886 0.2037 0.084 Uiso 1 1 calc R . .
C55 C 0.6253(4) 0.8709(3) 0.1518(4) 0.0520(16) Uani 1 1 d . . .
H55A H 0.6247 0.8692 0.2056 0.062 Uiso 1 1 calc R . .
C56 C 0.7174(6) 0.8409(4) 0.0484(3) 0.076(2) Uani 1 1 d . . .
H56A H 0.6656 0.8761 0.0238 0.114 Uiso 1 1 calc R . .
H56B H 0.6958 0.7873 0.0111 0.114 Uiso 1 1 calc R . .
H56C H 0.7988 0.8618 0.0569 0.114 Uiso 1 1 calc R . .
C57 C 0.7916(4) 0.8025(3) 0.1797(3) 0.0359(12) Uani 1 1 d . . .
H57A H 0.7753 0.8058 0.2317 0.054 Uiso 1 1 calc R . .
H57B H 0.8702 0.8315 0.1919 0.054 Uiso 1 1 calc R . .
H57C H 0.7877 0.7465 0.1522 0.054 Uiso 1 1 calc R . .
O1 O 0.9393(2) 0.75998(15) 0.52937(15) 0.0140(6) Uani 1 1 d . . .
O2 O 0.6938(2) 0.76164(15) 0.48719(16) 0.0150(6) Uani 1 1 d . . .
O3 O 0.6712(2) 0.82580(15) 0.35286(16) 0.0158(6) Uani 1 1 d . . .
O4 O 0.1939(4) 0.1969(3) 0.1191(3) 0.0908(18) Uani 1 1 d . . .
O5 O 0.5511(4) 0.9039(3) 0.1109(4) 0.109(2) Uani 1 1 d . . .
O6 O 0.4494(10) 0.9769(8) -0.0073(7) 0.121(4) Uani 0.50 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'
B B 0.0013 0.0007 '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
C1 Fe1 C2 86.49(16) . . ?
C1 Fe1 C3 85.57(16) . . ?
C2 Fe1 C3 85.44(16) . . ?
C1 Fe1 N10 177.07(15) . . ?
C2 Fe1 N10 90.92(15) . . ?
C3 Fe1 N10 92.87(15) . . ?
C1 Fe1 N12 94.24(14) . . ?
C2 Fe1 N12 177.22(14) . . ?
C3 Fe1 N12 91.94(15) . . ?
N10 Fe1 N12 88.29(13) . . ?
C1 Fe1 N8 92.44(14) . . ?
C2 Fe1 N8 92.21(14) . . ?
C3 Fe1 N8 177.00(15) . . ?
N10 Fe1 N8 89.02(12) . . ?
N12 Fe1 N8 90.44(12) . . ?
C6 Fe2 C5 85.42(15) . . ?
C6 Fe2 C4 91.80(15) . . ?
C5 Fe2 C4 89.47(16) . . ?
C6 Fe2 N16 179.39(15) . . ?
C5 Fe2 N16 94.00(14) . . ?
C4 Fe2 N16 88.00(14) . . ?
C6 Fe2 N14 90.99(14) . . ?
C5 Fe2 N14 176.27(15) . . ?
C4 Fe2 N14 89.60(14) . . ?
N16 Fe2 N14 89.58(12) . . ?
C6 Fe2 N18 89.57(14) . . ?
C5 Fe2 N18 91.90(14) . . ?
C4 Fe2 N18 178.13(14) . . ?
N16 Fe2 N18 90.64(12) . . ?
N14 Fe2 N18 89.11(12) . . ?
N6 Ni1 N4 87.17(12) . 2_776 ?
N6 Ni1 O2 174.95(12) . . ?
N4 Ni1 O2 88.02(11) 2_776 . ?
N6 Ni1 N1 93.87(12) . . ?
N4 Ni1 N1 178.77(12) 2_776 . ?
O2 Ni1 N1 90.93(11) . . ?
N6 Ni1 O1 94.92(11) . . ?
N4 Ni1 O1 92.52(11) 2_776 . ?
O2 Ni1 O1 86.81(10) . . ?
N1 Ni1 O1 88.04(11) . . ?
N6 Ni1 O3 95.44(11) . . ?
N4 Ni1 O3 90.82(11) 2_776 . ?
O2 Ni1 O3 83.10(10) . . ?
N1 Ni1 O3 88.43(11) . . ?
O1 Ni1 O3 169.25(10) . . ?
N9 B1 N11 107.6(3) . . ?
N9 B1 N7 108.6(3) . . ?
N11 B1 N7 107.8(3) . . ?
N15 B2 N17 107.9(3) . . ?
N15 B2 N13 108.2(3) . . ?
N17 B2 N13 108.0(3) . . ?
C1 N1 Ni1 170.2(3) . . ?
C4 N4 Ni1 177.1(3) . 2_776 ?
C6 N6 Ni1 171.6(3) . . ?
C9 N7 N8 109.5(3) . . ?
C9 N7 B1 131.6(3) . . ?
N8 N7 B1 119.0(3) . . ?
C7 N8 N7 106.6(3) . . ?
C7 N8 Fe1 135.7(3) . . ?
N7 N8 Fe1 117.4(2) . . ?
C15 N9 N10 109.5(3) . . ?
C15 N9 B1 131.3(3) . . ?
N10 N9 B1 119.0(3) . . ?
C13 N10 N9 106.7(3) . . ?
C13 N10 Fe1 135.5(3) . . ?
N9 N10 Fe1 117.8(2) . . ?
C21 N11 N12 110.1(3) . . ?
C21 N11 B1 131.0(3) . . ?
N12 N11 B1 118.8(3) . . ?
C19 N12 N11 106.2(3) . . ?
C19 N12 Fe1 135.8(3) . . ?
N11 N12 Fe1 117.9(2) . . ?
C27 N13 N14 109.5(3) . . ?
C27 N13 B2 131.9(3) . . ?
N14 N13 B2 118.5(3) . . ?
C25 N14 N13 106.9(3) . . ?
C25 N14 Fe2 135.5(3) . . ?
N13 N14 Fe2 117.5(2) . . ?
C33 N15 N16 109.8(3) . . ?
C33 N15 B2 131.7(3) . . ?
N16 N15 B2 118.4(3) . . ?
C31 N16 N15 107.3(3) . . ?
C31 N16 Fe2 134.8(3) . . ?
N15 N16 Fe2 117.8(2) . . ?
C39 N17 N18 109.6(3) . . ?
C39 N17 B2 131.7(3) . . ?
N18 N17 B2 118.6(3) . . ?
C37 N18 N17 106.7(3) . . ?
C37 N18 Fe2 135.6(3) . . ?
N17 N18 Fe2 117.1(2) . . ?
C43 N19 C45 122.1(3) . . ?
C43 N19 C44 121.2(3) . . ?
C45 N19 C44 116.4(3) . . ?
C46 N20 C47 121.6(3) . . ?
C46 N20 C48 121.1(3) . . ?
C47 N20 C48 117.2(3) . . ?
C49 N21 C51 121.0(4) . . ?
C49 N21 C50 121.7(4) . . ?
C51 N21 C50 117.3(3) . . ?
C52 N22 C53 127.4(5) . . ?
C52 N22 C54 117.0(4) . . ?
C53 N22 C54 114.3(4) . . ?
C55 N23 C56 121.8(5) . . ?
C55 N23 C57 120.2(4) . . ?
C56 N23 C57 117.8(5) . . ?
N1 C1 Fe1 175.3(3) . . ?
N2 C2 Fe1 178.2(4) . . ?
N3 C3 Fe1 177.6(4) . . ?
N4 C4 Fe2 172.9(3) . . ?
N5 C5 Fe2 176.2(3) . . ?
N6 C6 Fe2 176.4(3) . . ?
N8 C7 C8 109.9(3) . . ?
N8 C7 C12 123.9(3) . . ?
C8 C7 C12 126.2(3) . . ?
C9 C8 C7 105.9(3) . . ?
C9 C8 C11 127.8(4) . . ?
C7 C8 C11 126.3(4) . . ?
N7 C9 C8 108.0(3) . . ?
N7 C9 C10 122.3(4) . . ?
C8 C9 C10 129.6(4) . . ?
N10 C13 C14 110.4(4) . . ?
N10 C13 C18 124.5(4) . . ?
C14 C13 C18 125.1(4) . . ?
C15 C14 C13 105.5(3) . . ?
C15 C14 C17 127.7(4) . . ?
C13 C14 C17 126.8(4) . . ?
N9 C15 C14 108.0(3) . . ?
N9 C15 C16 122.2(4) . . ?
C14 C15 C16 129.8(4) . . ?
N12 C19 C20 110.0(3) . . ?
N12 C19 C24 123.5(4) . . ?
C20 C19 C24 126.5(4) . . ?
C21 C20 C19 105.6(3) . . ?
C21 C20 C23 126.9(4) . . ?
C19 C20 C23 127.5(4) . . ?
N11 C21 C20 108.1(3) . . ?
N11 C21 C22 122.3(4) . . ?
C20 C21 C22 129.5(4) . . ?
N14 C25 C26 109.6(3) . . ?
N14 C25 C30 123.9(3) . . ?
C26 C25 C30 126.5(3) . . ?
C27 C26 C25 105.5(3) . . ?
C27 C26 C29 128.2(4) . . ?
C25 C26 C29 126.3(4) . . ?
N13 C27 C26 108.5(3) . . ?
N13 C27 C28 122.0(4) . . ?
C26 C27 C28 129.5(4) . . ?
N16 C31 C32 108.6(3) . . ?
N16 C31 C36 124.0(3) . . ?
C32 C31 C36 127.4(3) . . ?
C33 C32 C31 106.6(3) . . ?
C33 C32 C35 126.9(4) . . ?
C31 C32 C35 126.4(4) . . ?
N15 C33 C32 107.7(3) . . ?
N15 C33 C34 122.3(3) . . ?
C32 C33 C34 129.8(3) . . ?
N18 C37 C38 109.4(3) . . ?
N18 C37 C42 125.1(3) . . ?
C38 C37 C42 125.4(3) . . ?
C39 C38 C37 106.2(3) . . ?
C39 C38 C41 127.4(4) . . ?
C37 C38 C41 126.3(4) . . ?
N17 C39 C38 108.0(3) . . ?
N17 C39 C40 122.3(4) . . ?
C38 C39 C40 129.7(4) . . ?
O1 C43 N19 124.3(4) . . ?
O2 C46 N20 122.6(4) . . ?
O3 C49 N21 124.7(4) . . ?
O4 C52 N22 131.4(5) . . ?
O5 C55 N23 124.4(6) . . ?
C43 O1 Ni1 126.3(3) . . ?
C46 O2 Ni1 125.9(3) . . ?
C49 O3 Ni1 116.5(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.910(4) . ?
Fe1 C2 1.927(5) . ?
Fe1 C3 1.927(4) . ?
Fe1 N10 1.997(3) . ?
Fe1 N12 2.001(3) . ?
Fe1 N8 2.004(3) . ?
Fe2 C6 1.901(4) . ?
Fe2 C5 1.920(4) . ?
Fe2 C4 1.927(4) . ?
Fe2 N16 1.983(3) . ?
Fe2 N14 1.986(3) . ?
Fe2 N18 2.000(3) . ?
Ni1 N6 2.011(3) . ?
Ni1 N4 2.039(3) 2_776 ?
Ni1 O2 2.059(2) . ?
Ni1 N1 2.068(3) . ?
Ni1 O1 2.079(2) . ?
Ni1 O3 2.100(3) . ?
B1 N9 1.529(5) . ?
B1 N11 1.530(5) . ?
B1 N7 1.533(5) . ?
B2 N15 1.528(5) . ?
B2 N17 1.538(5) . ?
B2 N13 1.541(5) . ?
N1 C1 1.159(5) . ?
N2 C2 1.149(5) . ?
N3 C3 1.161(5) . ?
N4 C4 1.147(5) . ?
N4 Ni1 2.039(3) 2_776 ?
N5 C5 1.150(5) . ?
N6 C6 1.154(4) . ?
N7 C9 1.356(5) . ?
N7 N8 1.378(4) . ?
N8 C7 1.343(5) . ?
N9 C15 1.358(5) . ?
N9 N10 1.376(4) . ?
N10 C13 1.336(5) . ?
N11 C21 1.347(5) . ?
N11 N12 1.376(4) . ?
N12 C19 1.350(5) . ?
N13 C27 1.342(5) . ?
N13 N14 1.371(4) . ?
N14 C25 1.352(5) . ?
N15 C33 1.350(5) . ?
N15 N16 1.368(4) . ?
N16 C31 1.351(5) . ?
N17 C39 1.354(5) . ?
N17 N18 1.375(4) . ?
N18 C37 1.351(5) . ?
N19 C43 1.324(5) . ?
N19 C45 1.455(5) . ?
N19 C44 1.456(5) . ?
N20 C46 1.321(5) . ?
N20 C47 1.452(5) . ?
N20 C48 1.453(5) . ?
N21 C49 1.314(5) . ?
N21 C51 1.453(5) . ?
N21 C50 1.454(5) . ?
N22 C52 1.277(6) . ?
N22 C53 1.414(6) . ?
N22 C54 1.506(6) . ?
N23 C55 1.321(6) . ?
N23 C56 1.419(6) . ?
N23 C57 1.444(5) . ?
C7 C8 1.396(5) . ?
C7 C12 1.494(5) . ?
C8 C9 1.379(5) . ?
C8 C11 1.494(5) . ?
C9 C10 1.508(5) . ?
C13 C14 1.396(5) . ?
C13 C18 1.497(6) . ?
C14 C15 1.382(6) . ?
C14 C17 1.486(5) . ?
C15 C16 1.496(5) . ?
C19 C20 1.397(5) . ?
C19 C24 1.488(5) . ?
C20 C21 1.384(6) . ?
C20 C23 1.498(5) . ?
C21 C22 1.497(6) . ?
C25 C26 1.391(5) . ?
C25 C30 1.495(5) . ?
C26 C27 1.389(6) . ?
C26 C29 1.501(5) . ?
C27 C28 1.486(5) . ?
C31 C32 1.399(5) . ?
C31 C36 1.482(5) . ?
C32 C33 1.377(5) . ?
C32 C35 1.501(5) . ?
C33 C34 1.487(5) . ?
C37 C38 1.395(5) . ?
C37 C42 1.484(5) . ?
C38 C39 1.377(5) . ?
C38 C41 1.509(5) . ?
C39 C40 1.495(5) . ?
C43 O1 1.239(4) . ?
C46 O2 1.240(4) . ?
C49 O3 1.243(4) . ?
C52 O4 1.175(6) . ?
C55 O5 1.229(6) . ?
O6 O6 1.33(2) 2_675 ?
